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{"sheet":"ESM_2","index":1,"n_rows":9,"n_cols":2,"rows_kept":9}
["Article Title","A novel metabolomic approach used for the comparison of Staphylococcus aureus planktonic cells and biofilm samples"]
["Journal Name","Metabolomics"]
["Author names","Laurence H. Stipetic1, 2, Matthew J. Dalby3, Robert L. Davies1, Fraser R. Morton2, Michael P. Barrett1, 2, Gordon Ramage4, Karl E. V. Burgess*1, 2"]
["Affiliation and e-mail address of the corresponding author","1Institute of Infection, Immunity and Inflammation, College of Medical, Veterinary and Life Sciences, The University of Glasgow, UK"]
[null,"2Glasgow Polyomics, The University of Glasgow, UK "]
[null,"3Institute of Molecular Cell and Systems Biology, The University of Glasgow, UK"]
[null,"4Infection and Immunity Research Group, Glasgow Dental School, School of Medicine, College of Medical, Veterinary and Life Sciences, The University of Glasgow, UK"]
[]
[null,"*Corresponding Author: Karl E. V. Burgess; Glasgow Polyomics, Wolfson Wohl Cancer Research Centre, University of Glasgow, Garscube Estate, Bearsden, Scotland,G61 1QH, Phone: +44 (141) 330 4895. Email: karl.burgess@glasgow.ac.uk"]

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[196.058276342649,11.596725599500868,"C6H12O7",11,"D-Gluconic acid",8,"Carbohydrate Metabolism","Pentose phosphate pathway",85816632,{"v":1,"d":"1.00"},{"v":0.9882925126556912,"d":"0.99"},{"v":0.8490939777232761,"d":"0.85"},1,0.725606186101836,0.01829806752399356,82737480,81768832,70251896,3984385.0980707174,1610257.5370269192,3958498.9015534665,0.04815695496249967,0.019692803451404554,0.05634721803883366,0,0.05080496243359267,4.941817062129356,"n366"]
[97.976803000044,12.416068409107334,"H3O4P",1,"Orthophosphate",8,"Energy Metabolism","Oxidative phosphorylation__Photosynthesis__Peptidoglycan biosynthesis",64330048,{"v":1,"d":"1.00"},{"v":0.984984904708674,"d":"0.98"},{"v":1.1078873214939153,"d":"1.11"},1,0.8665649845307566,0.43693609208678874,49827900,49079729.333333336,55203698.666666664,1205225.2625762539,6747746.009733732,9654671.076187992,0.024187759519792202,0.13748539573038934,0.17489174293348062,0,0.01191366576551782,0.30527795460738505,"n61"]
[161.105171792728,11.317557779947917,"C7H15NO3",2,"L-Carnitine",10,"Amino Acid Metabolism","Lysine degradation",4870297600,{"v":1,"d":"1.00"},{"v":0.9833020111462002,"d":"0.98"},{"v":1.0029297214187347,"d":"1.00"},1,0.308506751982467,0.9226005495140464,4628710400,4551420245.333333,4642271232,92515135.97642419,64758106.063243575,201064896.08033514,0.0199872379089485,0.014228109594942683,0.04331175108734688,0,0.4684329975360008,0.003754044591874768,"p1"]
[145.110336048273,11.345116712782117,"C7H15NO2",6,"4-Trimethylammoniobutanoate",8,"Amino Acid Metabolism","Lysine degradation",386361568,{"v":1,"d":"1.00"},{"v":0.9785864657554313,"d":"0.98"},{"v":0.9702504666907189,"d":"0.97"},1,0.1429736850230614,0.5566947032921659,369329536,361420885.3333333,358342154.6666667,6153686.729456416,3378876.2809099713,26972969.294186357,0.016661777977747268,0.009348868363801615,0.07527154967094751,0,1.2690916130692482,0.15772294178120044,"p2"]
[183.06612588687,11.8458242705374,"C5H14NO4P",1,"Choline phosphate",10,"Lipid Metabolism","Glycerophospholipid metabolism__Glycine, serine and threonine metabolism",234710416,{"v":1,"d":"1.00"},{"v":0.9654398338858144,"d":"0.97"},{"v":0.9704914867955569,"d":"0.97"},1,0.23954721686308555,0.43159799348079386,227693658.66666666,219824528,220974757.33333334,6084284.694799874,7664394.795693656,11351366.602172269,0.026721362072305205,0.034865967257728656,0.05136951722068913,0,0.6466402285932704,0.2721593949330265,"p606"]
[175.095704855813,12.771080838716934,"C6H13N3O3",3,"L-Citrulline",10,"Amino Acid Metabolism","Arginine and proline metabolism",802485440,{"v":1,"d":"1.00"},{"v":0.9506030893756148,"d":"0.95"},{"v":0.9579639704798347,"d":"0.96"},1,0.5601711341718871,0.6037924313605907,724834965.3333334,689030357.3333334,694365781.3333334,67264480.12593155,70858186.0608153,65391538.20789133,0.09279971765020786,0.10283753873348736,0.09417448262258164,0,0.13430248271784032,0.10548996865244911,"p208"]
[103.063281854813,12.538390096028632,"C4H9NO2",14,"4-Aminobutanoate",10,"Amino Acid Metabolism","Arginine and proline metabolism__Glutamate metabolism__beta-Alanine metabolism__Butanoate metabolism",576705984,{"v":1,"d":"1.00"},{"v":0.9258223056568591,"d":"0.93"},{"v":0.9303242154744537,"d":"0.93"},1,0.1095546878679346,0.2953686445059327,549424896,508669824,511143285.3333333,25722429.444541354,2671746.656636441,46207118.24623873,0.04681700744143446,0.005252418230015628,0.09039954073955124,0,2.4835848908208042,0.5239961923480053,"p258"]
[188.079704573657,9.385081905788834,"C7H12N2O4",2,"N-Acetylglutamine",7,0,0,179426880,{"v":1,"d":"1.00"},{"v":0.9145772747805679,"d":"0.91"},{"v":0.961926909753651,"d":"0.96"},1,0.15871131762639995,0.5078089562726091,172199173.33333334,157489450.66666666,165643018.66666666,7479702.53341936,11956891.402111169,13276565.48336956,0.04343634402321188,0.07592185604493888,0.08015167551423816,0,1.0877907487547132,0.18510220319126838,"p380"]
[222.067452874214,13.0795667860243,"C7H14N2O4S",4,"L-Cystathionine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Methionine metabolism",1712117,{"v":1,"d":"1.00"},{"v":0.9145397603845259,"d":"0.91"},{"v":0.8172794376253386,"d":"0.82"},1,0.5869115351205765,0.10283603449731574,1455411.7083333333,1331031.875,1189478.0625,65698.11068741624,333495.51612599025,172957.67701820916,0.045140567656041825,0.2505541169898657,0.1454063613873578,0,0.13390120614796333,2.0660083207825086,"n1975"]
[148.037160838621,11.881824273003467,"C5H8O5",18,"(R)-2-Hydroxyglutarate",8,"Amino Acid Metabolism","glutamate degradation V (via hydroxyglutarate)",23817642,{"v":1,"d":"1.00"},{"v":0.9140006310477522,"d":"0.91"},{"v":0.9785140226837277,"d":"0.98"},1,0.012742139032649646,0.7446275992594433,22358582.666666668,20435758.666666668,21878186.666666668,504710.87923421565,577965.3519038793,2198787.7861461244,0.02257347376435738,0.028282059958293332,0.10050137242389334,0,6.279545586493977,0.04534528245651902,"n26"]
[147.05312244448,11.747424587673601,"C5H9NO4",14,"L-Glutamate",10,"Amino Acid Metabolism","Arginine and proline metabolism__Glutamate metabolism__Histidine metabolism__D-Glutamine and D-glutamate metabolism__Glutathione metabolism_Butanoate metabolism_C5-Branched dibasic acid metabolism_Porphyrin and chlorophyll metabolism_Nitrogen metabolism",1901581696,{"v":1,"d":"1.00"},{"v":0.9065381716940561,"d":"0.91"},{"v":0.8951187913209052,"d":"0.90"},1,0.10715060439967102,0.07268003314012575,1838255957.3333333,1666449194.6666667,1645457450.6666667,58443268.95085264,115956931.5873866,109321004.22990897,0.031792780933311046,0.06958323839604423,0.06643806206329853,0,1.7505763843741964,2.4189494070819006,"p27"]
[324.035901572853,11.82118711118345,"C9H13N2O9P",4,"UMP",10,"Nucleotide Metabolism","Pyrimidine metabolism__Peptidoglycan biosynthesis",11296149,{"v":1,"d":"1.00"},{"v":0.8913274835456219,"d":"0.89"},{"v":0.809386685487988,"d":"0.81"},1,0.6657115334231526,0.3140667607058806,9289700.833333334,8280165.666666667,7518960.166666667,858075.2987489373,3437794.6913311053,2299942.2181877913,0.09236845342424686,0.41518428854274997,0.3058856766370409,0,0.08117750149319695,0.5203299433071636,"n1596"]
[189.063753247968,11.107880045572918,"C7H11NO5",4,"N-Acetyl-L-glutamate",10,"Amino Acid Metabolism","Arginine and proline metabolism",102596944,{"v":1,"d":"1.00"},{"v":0.8742022239305143,"d":"0.87"},{"v":0.9163495267941215,"d":"0.92"},1,0.16867404436692157,0.21568918739552007,99283917.33333333,86794221.33333333,90978770.66666667,4795061.23361673,10661538.387955371,8064136.37869735,0.04829645487816433,0.12283696108073507,0.08863756148391148,0,1.141455801559968,0.783608073211534,"n586"]
[122.047992736594,7.150479939778633,"C6H6N2O",4,"Nicotinamide",8,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",10853677,{"v":1,"d":"1.00"},{"v":0.8736574980205095,"d":"0.87"},{"v":1.0515769717574819,"d":"1.05"},1,0.514979273477798,0.9004178212539174,6217930,5432341.166666667,6538632,1402251.007979759,1290864.8058462923,3772711.375609689,0.22551733583037425,0.23762587183720246,0.576987873856441,0,0.1698901743250288,0.006348885042656903,"p453"]
[190.095325021075,13.125164907949934,"C7H14N2O4",5,"meso-2,6-Diaminoheptanedioate",10,"Amino Acid Metabolism","Lysine biosynthesis",8735887,{"v":1,"d":"1.00"},{"v":0.8731803140834932,"d":"0.87"},{"v":0.9707195042282716,"d":"0.97"},1,0.09144203229594572,0.7733716131498349,7705965.833333333,6728697.666666667,7480331.333333333,341777.2290199833,613751.3753533151,1161181.0917795415,0.044352289695027414,0.09121399203203638,0.1552312377668576,0,1.9352550689741703,0.03474785265759151,"p1858"]
[134.021483510775,12.408782212999133,"C4H6O5",4,"(S)-Malate",10,"Carbohydrate Metabolism","Citrate cycle (TCA cycle)__Glutamate metabolism__Alanine and aspartate metabolism__Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)",574502848,{"v":1,"d":"1.00"},{"v":0.8718470130811319,"d":"0.87"},{"v":0.9837289370921248,"d":"0.98"},1,0.13841746414998776,0.8528632188932104,511583050.6666667,446022154.6666667,503259050.6666667,30493137.72362982,49829853.45634322,64221210.34441478,0.05960544956267189,0.1117205792021327,0.12761064159569713,0,1.2594272953124137,0.01370920033762216,"n60"]
[166.026582340946,11.257844373914915,"C8H6O4",7,"Phthalate",7,"Xenobiotics Biodegradation and Metabolism","2,4-Dichlorobenzoate degradation__Naphthalene and anthracene degradation__Fluorene degradation",6696652,{"v":1,"d":"1.00"},{"v":0.8711682309287577,"d":"0.87"},{"v":1.6469332520034161,"d":"1.65"},1,0.4245258276432947,0.03950165141680155,3429652.25,2987804.0833333335,5648408.333333333,385427.0855694531,736064.5617806881,936167.3483424777,0.11238080641250234,0.24635636783771317,0.16574002676432054,0,0.2828003107112558,4.802980120083541,"n1715"]
[115.063349959596,11.117604437934016,"C5H9NO2",4,"L-Proline",10,"Amino Acid Metabolism","Arginine and proline metabolism__Novobiocin biosynthesis",1170693632,{"v":1,"d":"1.00"},{"v":0.8635230051994359,"d":"0.86"},{"v":1.0004973296748343,"d":"1.00"},1,0.016127827174387273,0.9928716032545233,1087707733.3333333,939260650.6666666,1088248682.6666667,44560429.34244005,46250423.80751398,85750040.56525184,0.04096728190566637,0.04924130886850891,0.07879636514250418,0,5.342535706125552,3.1334783199815964E-5,"p102"]
[133.037444449438,11.97131659613715,"C4H7NO4",4,"L-Aspartate",10,"Amino Acid Metabolism","Alanine and aspartate metabolism__Arginine and proline metabolism__Glycine, serine and threonine metabolism__Lysine biosynthesis__Arginine and proline metabolism__Histidine metabolism__beta-Alanine metabolism__Cyanoamino acid metabolism__Carbon fixation",915367872,{"v":1,"d":"1.00"},{"v":0.8567695191898823,"d":"0.86"},{"v":0.8812524674294436,"d":"0.88"},1,0.15086521750124743,0.13723544638328888,874756522.6666666,749464725.3333334,770881344,61611399.60413196,99310412.76795936,73933672.25333107,0.0704326266882945,0.13250845491599336,0.09590797965053759,0,1.1493215545088993,1.1649616864513999,"n22"]
[88.0159872852675,7.48035671657985,"C3H4O3",3,"Pyruvate",8,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Pentose phosphate pathway__Ascorbate and aldarate metabolism__Biosynthesis of steroids__Alanine and aspartate metabolism__Glycine, serine and threonine metabolism",843899,{"v":1,"d":"1.00"},{"v":0.8398881462236947,"d":"0.84"},{"v":1.0211499694404278,"d":"1.02"},1,0.6773430676192359,0.9037156307698477,580491.875,487548.2447916667,592769.2604166666,72828.40754968254,330313.0523146881,144198.91582650464,0.1254598224129882,0.6774981878066929,0.24326314715635727,0,0.075504469345415,0.005775852980818282,"n2093"]
[323.051936635142,12.155144585503468,"C9H14N3O8P",3,"CMP",10,"Nucleotide Metabolism","Pyrimidine metabolism",5565628,{"v":1,"d":"1.00"},{"v":0.814668073972252,"d":"0.81"},{"v":0.986130468229641,"d":"0.99"},1,0.20184220979774753,0.9106729010461493,4708288,3835691.9166666665,4642986.25,274872.05796652014,826541.9973529141,866761.2361859306,0.05838046822253017,0.2154870660392361,0.18668184429491483,0,1.0035554361735497,5.1574327951673105E-3,"n1846"]
[169.004470238632,12.493851725260416,"C3H7NO5S",1,"L-Cysteate",8,"Amino Acid Metabolism","Cysteine metabolism__Taurine and hypotaurine metabolism",5289559,{"v":1,"d":"1.00"},{"v":0.8098992373631545,"d":"0.81"},{"v":0.8714704608355495,"d":"0.87"},1,0.07204816887306574,0.4779563188724144,4606659.583333333,3730930.0833333335,4014567.75,487431.66411779664,218070.14388068928,1150186.4090425463,0.10581022003043167,0.05844927109592426,0.2865031756015442,0,2.689523817304899,0.22465146100586958,"n1294"]
[260.029640781702,12.661861165364583,"C6H13O9P",46,"D-Glucose 6-phosphate",8,"Carbohydrate Metabolism","Starch and sucrose metabolism__Streptomycin biosynthesis__Inositol phosphate metabolism",1385493,{"v":1,"d":"1.00"},{"v":0.8049975932992671,"d":"0.80"},{"v":0.8946833770266979,"d":"0.89"},1,0.14450400375839276,0.5884023063206635,1171468.875,943029.625,1048093.7291666666,179017.4799825774,80676.41997721419,308114.39731891226,0.15281454232625463,0.08555024978903944,0.2939759954139715,0,1.3534746408212603,0.11987098784795282,"n1357"]
[103.099648055355,17.917588975694333,"C5H13NO",1,"Choline",10,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism",1463016832,{"v":1,"d":"1.00"},{"v":0.8036821751303822,"d":"0.80"},{"v":0.9905247269975245,"d":"0.99"},1,0.12245594959977853,0.9150756230499927,1301298090.6666667,1045830080,1288967936,80282675.46466826,183329776.2495511,165303775.71251532,0.06169430051460286,0.1752959488883233,0.1282450642065586,0,1.6293525742101804,0.004501919003943535,"p47"]
[185.992949408578,12.721720377604166,"C3H7O7P",3,"3-Phospho-D-glycerate",10,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation",21165198,{"v":1,"d":"1.00"},{"v":0.7985466264584745,"d":"0.80"},{"v":1.4126460251032646,"d":"1.41"},1,0.24649914850243781,0.6186341750818564,7505159.333333333,5993219.666666667,10602133.5,1455833.2081664877,1257792.9098688448,9149682.655570233,0.19397765503799047,0.20986931563087677,0.8630039091254824,0,0.6175781905563362,0.11173904896812391,"n1353"]
[102.115691954861,14.0267877875434,"C5H14N2",2,"Cadaverine",8,"Amino Acid Metabolism","Lysine degradation__Glutathione metabolism__Alkaloid biosynthesis II",326551,{"v":1,"d":"1.00"},{"v":1.156734957684252,"d":"1.16"},{"v":1.2566733803673042,"d":"1.26"},1,0.4895932412100026,0.286038618801318,207970.25,240566.45833333334,261350.67708333334,47502.62083603123,56820.60961922461,57703.53919195654,0.228410654100917,0.23619506232449464,0.22078970613708185,0,0.1937096029824856,0.5100911730395887,"p2907"]
[174.100484432679,12.401724243164049,"C7H14N2O3",5,"N-Acetylornithine",10,"Amino Acid Metabolism","Arginine and proline metabolism",284086464,{"v":1,"d":"1.00"},{"v":0.7699733631394149,"d":"0.77"},{"v":0.9148509301863332,"d":"0.91"},1,0.005647937803003469,0.051548366072887986,278355125.3333333,214326032,254653445.33333334,5199148.862904388,12434841.143190531,11407890.225079833,0.018678114357256224,0.05801834255574951,0.04479770619300777,0,22.568564996956034,3.574255096552232,"p506"]
[159.068517197511,5.1351500077681,"C10H9NO",4,"Indole-3-acetaldehyde",8,"Amino Acid Metabolism","Tryptophan metabolism",110508,{"v":1,"d":"1.00"},{"v":0.17812521996623976,"d":"0.18"},{"v":1.083400030015016,"d":"1.08"},1,7.4356555646948415E-3,0.5680138448969065,86276.26041666667,15367.977864583334,93471.703125,4834.19870004887,14073.078312302727,18164.116845263125,0.05603162071121721,0.915740407508993,0.1943274406904964,0,22.70780233853305,0.14654321838602477,"n3040"]
[160.121187010417,17.793030524976167,"C7H16N2O2",6,"N6-Methyl-L-lysine",8,"Amino Acid Metabolism",0,405940,{"v":1,"d":"1.00"},{"v":0.8176997425185198,"d":"0.82"},{"v":1.0567805270133321,"d":"1.06"},1,0.3615715664562382,0.7368315330739932,317797.9375,259863.29166666666,335842.671875,28296.684687567504,85169.52227289807,78329.69511929178,0.08903986259371964,0.32774741567634424,0.23323330142051138,0,0.4167114530664723,0.04694362857652459,"n2707"]
[111.992488770508,11.496622269241884,"CH5O4P",2,"Hydroxymethylphosphonate",8,"Amino Acid Metabolism","Aminophosphonate metabolism",9777297,{"v":1,"d":"1.00"},{"v":0.28380743907972505,"d":"0.28"},{"v":1.0543982250029245,"d":"1.05"},1,1.7912124366745174E-3,0.9016154672455938,5358731.833333333,1520847.9583333333,5650237.333333333,374092.88615841913,102096.27846534917,3600743.5432522334,0.06980996582650774,0.06713115397625574,0.6372729729439507,0,97.9546260482337,0.006484052973739349,"n1636"]
[160.084819275341,7.286980565388983,"C6H12N2O3",4,"N-gamma-Acetyldiaminobutyrate",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",20901344,{"v":1,"d":"1.00"},{"v":1.2686306629691504,"d":"1.27"},{"v":1.0331065332432299,"d":"1.03"},1,0.25428356832406057,0.7695551945242454,13365368,16955715.666666668,13807849,219831.65463372195,3931577.6409429223,2283190.477649861,0.01644785647755617,0.23187329383400973,0.16535453694850377,0,0.8313494805229831,0.037213237073927555,"p1466"]
[113.04772353678,8.689797736273867,"C5H7NO2",6,"(S)-1-Pyrroline-5-carboxylate",8,"Amino Acid Metabolism","Glutamate metabolism__Arginine and proline metabolism",8371308,{"v":1,"d":"1.00"},{"v":1.159189271375817,"d":"1.16"},{"v":1.0293743617395286,"d":"1.03"},1,0.6217672454844168,0.6170567107773895,5195273.166666667,6022304.916666667,5347881,337678.2429008211,2470215.8123764,352670.5764179938,0.06499720651214158,0.410177805102512,0.06594585339838224,0,0.11003576458629873,0.09768810785961188,"p1885"]
[204.147478994427,15.422968546549466,"C9H20N2O3",1,"3-Hydroxy-N6,N6,N6-trimethyl-L-lysine",8,"Amino Acid Metabolism","Lysine degradation",125203,{"v":1,"d":"1.00"},{"v":0.8777456758787783,"d":"0.88"},{"v":0.9878647422384172,"d":"0.99"},1,0.22735190075068615,0.9298261343311225,106286.79947916667,93292.77864583333,104996.98177083333,9409.452067948225,12430.706497932477,21197.717916749265,0.08852888706835675,0.13324403751680583,0.20188883108102532,0,0.6946614094629614,0.003092932485741676,"p3107"]
[146.069129760739,7.5453569624159,"C5H10N2O3",6,"D-Glutamine",8,"Amino Acid Metabolism","D-Glutamine and D-glutamate metabolism",12825655,{"v":1,"d":"1.00"},{"v":1.1006830733872033,"d":"1.10"},{"v":0.9874545529992971,"d":"0.99"},1,0.35442866779278404,0.9160665770883907,10209786.333333334,11237739,10081700,793340.6703808546,1435602.350467566,1754366.6952780995,0.07770394447832107,0.12774832646207265,0.1740149672454149,0,0.3927701700284124,4.4254813717116955E-3,"p1685"]
[232.1058570413,8.22957967122395,"C9H16N2O5",5,"N2-Succinyl-L-ornithine",8,"Amino Acid Metabolism","Arginine and proline metabolism",39405836,{"v":1,"d":"1.00"},{"v":0.7532594305560638,"d":"0.75"},{"v":0.9861490697363702,"d":"0.99"},1,0.07117672136690545,0.7467204534795646,37382808,28158952.666666668,36865021.333333336,1116571.4057667786,4749955.608721544,2266379.8163602785,0.029868580385047014,0.16868367460073658,0.06147778393691092,0,3.573446436405901,0.04200129194860063,"p1184"]
[119.058257315256,12.1718923611111,"C4H9NO3",11,"L-Threonine",10,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Valine, leucine and isoleucine biosynthesis__Porphyrin and chlorophyll metabolism",18514718,{"v":1,"d":"1.00"},{"v":0.7696905949520809,"d":"0.77"},{"v":0.9375259949770611,"d":"0.94"},1,0.025290175865420064,0.20961746194212424,17824757.666666668,13719548.333333334,16711173.666666666,939107.7301014578,1559359.8482339836,885372.7017569,0.05268558191159276,0.11365970732763313,0.05298088090143718,0,5.08604468634664,0.7444250559346562,"p1578"]
[129.042591931712,9.195253228081583,"C5H7NO3",6,"L-1-Pyrroline-3-hydroxy-5-carboxylate",8,"Amino Acid Metabolism","Arginine and proline metabolism",405331264,{"v":1,"d":"1.00"},{"v":0.5508196440446299,"d":"0.55"},{"v":0.9769422397594502,"d":"0.98"},1,0.009366368467900846,0.7491781545374738,371685248,204731536,363115018.6666667,21161761.1374116,42374118.90290997,36951973.730676524,0.05693462748731852,0.20697406823983372,0.10176382642161601,0,12.424763668270627,0.04050631825692219,"n191"]
[363.058269227665,12.673355667679383,"C10H14N5O8P",5,"GMP",8,"Nucleotide Metabolism","Purine metabolism__Glutamate metabolism",3623404,{"v":1,"d":"1.00"},{"v":0.7685997761207991,"d":"0.77"},{"v":0.8272878564278714,"d":"0.83"},1,0.16972977949825366,0.08444080632654133,3434218.0833333335,2639539.25,2841086.9166666665,277279.9894294926,680038.2068498523,345795.2349409929,0.08074035565043618,0.2576351940399645,0.1217123041581215,0,1.1709106499282464,1.7907319588211033,"n1356"]
[217.106280726332,9.569066704644083,"C8H15N3O4",3,"N-Acetyl-L-citrulline",8,"Amino Acid Metabolism","arginine biosynthesis III",18765742,{"v":1,"d":"1.00"},{"v":0.9152865664918592,"d":"0.92"},{"v":0.9620368687392489,"d":"0.96"},1,0.22766373538513335,0.08080367692526069,18313364.666666668,16761976.666666666,17618132,407624.5145588186,1584674.9979428945,291133.28156705137,0.022258308179750396,0.09453986420910747,0.016524639591021986,0,0.8989494816485933,1.9263331963064318,"p1536"]
[161.068823223063,8.548477808634432,"C6H11NO4",10,"O-Acetyl-L-homoserine",8,"Amino Acid Metabolism","Methionine metabolism__Sulfur metabolism",148936544,{"v":1,"d":"1.00"},{"v":0.9333263212243444,"d":"0.93"},{"v":0.9554229756381657,"d":"0.96"},1,0.6018981505312716,0.6276900453381071,130339610.66666667,121649389.33333333,124529458.66666667,3727471.290528741,24421269.310508903,17578301.38265026,0.028598146576189004,0.2007512692364761,0.14115777560474949,0,0.12374386810155465,0.10454888912005696,"n393"]
[117.042584276807,9.7999200439453,"C4H7NO3",5,"L-2-Amino-3-oxobutanoic acid",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",24515130,{"v":1,"d":"1.00"},{"v":0.9526354640896522,"d":"0.95"},{"v":0.9506518533117189,"d":"0.95"},1,0.45112379610797737,0.5878787346602761,23090215.333333332,21996558,21950756,1552679.505682153,1655879.0910220467,2878763.8260843838,0.06724404615840393,0.07527900915325238,0.1311464546407597,0,0.23212586401373447,0.12136437327637195,"n1307"]
[103.063266943152,11.500081041124115,"C4H9NO2",14,"N,N-Dimethylglycine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",37391396,{"v":1,"d":"1.00"},{"v":0.8115341834269719,"d":"0.81"},{"v":0.9485519972620761,"d":"0.95"},1,0.05124163582233312,0.38197982932012287,36547398.666666664,29659463.333333332,34667108,1348067.1715271648,3257597.8996188664,2856565.1748433816,0.03688544795820666,0.10983333929571663,0.0823998694913744,0,3.8171034172678326,0.3543554685405399,"n1085"]
[145.085133671887,12.4944356282552,"C5H11N3O2",3,"4-Guanidinobutanoate",8,"Amino Acid Metabolism","Arginine and proline metabolism",272803296,{"v":1,"d":"1.00"},{"v":0.8232370064778262,"d":"0.82"},{"v":0.9478969457852873,"d":"0.95"},1,0.0776379034513037,0.5349968155657088,254662384,209647498.66666666,241393696,3254846.5199280903,23536161.98199783,30892551.733748637,0.012781025877493121,0.11226540803818333,0.12797580154598834,0,3.5893331671428585,0.18245423740307032,"p540"]
[187.084514032159,8.070871073404934,"C8H13NO4",6,"6-Acetamido-2-oxohexanoate",8,"Amino Acid Metabolism","Lysine degradation",1939893,{"v":1,"d":"1.00"},{"v":0.19335125745241216,"d":"0.19"},{"v":0.94654485144899,"d":"0.95"},1,4.1148604564474845E-3,0.5136741692339968,1804148.7916666667,348834.4375,1707707.75,119972.22734152322,262656.45623580774,194995.9027185331,0.06649796729386896,0.752954490726873,0.11418575732207872,0,25.40052093316175,0.17744092778891266,"p2474"]
[130.110616982591,17.787699924045,"C6H14N2O",2,"N-Acetylputrescine",8,"Amino Acid Metabolism","Arginine and proline metabolism",1499132,{"v":1,"d":"1.00"},{"v":0.5861203266934849,"d":"0.59"},{"v":0.9395869508913054,"d":"0.94"},1,0.04709881627188055,0.521070743405818,1407175.2916666667,824774.0416666666,1322163.5416666667,39386.04315187832,235754.34237206852,189679.2142020782,0.02798943627359265,0.2858411279478033,0.1434612347296887,0,5.937039737860907,0.19256863098644222,"p2527"]
[146.105477107798,18.481655544704832,"C6H14N2O2",8,"D-Lysine",8,"Amino Acid Metabolism","Lysine degradation",452572288,{"v":1,"d":"1.00"},{"v":0.8319953453879798,"d":"0.83"},{"v":0.9386986714101785,"d":"0.94"},1,0.18544072385210003,0.47627252715232316,415629056,345801440,390150442.6666667,34337629.015329055,62526257.77052019,44075047.38542388,0.08261604553298857,0.18081549275942918,0.11296936403345396,0,0.958198820181655,0.207951873120051,"p341"]
[131.09461167591,7.357041083441833,"C6H13NO2",12,"(3R)-beta-Leucine",8,"Amino Acid Metabolism","Valine, leucine and isoleucine degradation",15704014,{"v":1,"d":"1.00"},{"v":0.896492071456011,"d":"0.90"},{"v":0.9357882888828186,"d":"0.94"},1,0.329230118932196,0.45284458621215473,14572284.666666666,13063937.666666666,13636573.333333334,981146.9021356142,2007254.0010794208,1634321.960693285,0.0673296552036165,0.15364846742962013,0.11984843411492073,0,0.4557770956573082,0.2409571336231836,"n1421"]
[117.05380464552,12.962620374891484,"C3H7N3O2",1,"Guanidinoacetate",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Arginine and proline metabolism",55431376,{"v":1,"d":"1.00"},{"v":0.924035680490655,"d":"0.92"},{"v":0.93288793186555,"d":"0.93"},1,0.13529176551716293,0.38475261409346395,53179089.333333336,49139376,49610130.666666664,584363.0513486457,2937899.317874593,5600961.000543166,0.010988587030623697,0.05978707010594911,0.11289954138956712,0,1.8187640915521701,0.40165766388887886,"p1063"]
[246.132651476182,13.22604822229455,"C9H18N4O4",2,"N2-(D-1-Carboxyethyl)-L-arginine",8,"Amino Acid Metabolism","Arginine and proline metabolism",112914384,{"v":1,"d":"1.00"},{"v":0.7623136031823488,"d":"0.76"},{"v":0.9323750884810336,"d":"0.93"},1,0.05450831130618794,0.7189302664816393,90912138.66666667,69303560,84764213.33333333,10916585.51065955,7346738.18414458,24386251.353528325,0.12007841494836775,0.10600809228479142,0.287695129755171,0,2.6967391113586006,0.052947255714905134,"p820"]
[456.104775655195,9.659607385706016,"C17H21N4O9P",{"$f":"COUNTIF(DBform,$C66)","v":1},"FMN",8,{"$f":"HYPERLINK(colGlink&MID($E66,IFERROR(FIND(\"]\",$E66),0)+1,256),INDEX(DB,MATCH($E66,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Energy Metabolism"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E66,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E66,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Oxidative phosphorylation__Riboflavin metabolism"},629420,{"v":1,"d":"1.00"},{"v":0.7655327970497794,"d":"0.77"},{"v":1.0306774333830995,"d":"1.03"},1,0.08880984639568427,0.8347595791835176,502154.5416666667,384415.7708333333,517559.3541666667,59818.27622656058,68117.59960591407,101801.44839934932,0.11912324048294344,0.17719772385573387,0.19669521491551822,0,1.6867880522525338,0.017021396868088765,"n2152"]
[141.090262244676,17.103122083875835,"C6H11N3O",1,"L-Histidinol",8,"Amino Acid Metabolism","Histidine metabolism",162638,{"v":1,"d":"1.00"},{"v":0.47050183965808046,"d":"0.47"},{"v":0.9295298245338337,"d":"0.93"},1,0.047732413593982614,0.6711550570200199,129919.69270833333,61127.454427083336,120764.22916666667,30270.787307628998,9840.570445560335,14860.899725028366,0.23299614305266414,0.1609844633281562,0.12305713229468673,0,4.670914993234717,0.07371170608682881,"p3062"]
[230.01907819233,12.079590634946467,"C5H11O8P",16,"D-Ribose 5-phosphate",8,"Carbohydrate Metabolism","Pentose phosphate pathway__Purine metabolism__Carbon fixation",853873,{"v":1,"d":"1.00"},{"v":0.7628080993964114,"d":"0.76"},{"v":1.0264863807605773,"d":"1.03"},1,0.16349309314227853,0.9309777802631549,562232.7395833334,428875.6875,577124.25,33974.11352933025,110586.72097875057,262405.3991747624,0.06042713477430756,0.25785262303718387,0.4546774791992581,0,1.3287919019053698,0.003167468091965502,"n1850"]
[181.074021095559,11.177393872810134,"C9H11NO3",11,"3-Amino-3-(4-hydroxyphenyl)propanoate",8,"Amino Acid Metabolism","Tyrosine metabolism",31303228,{"v":1,"d":"1.00"},{"v":0.6972452917084242,"d":"0.70"},{"v":0.9252136353799187,"d":"0.93"},1,0.08640482645388882,0.560285221497197,27714900.666666668,19324084,25642204,4087201.813659958,4875595.831661193,3912381.887043237,0.14747308182041322,0.2523066982973782,0.15257588181746146,0,1.7394176261029983,0.13420211448079594,"p1319"]
[188.152421111158,17.0044999864365,"C9H20N2O2",2,"N6,N6,N6-Trimethyl-L-lysine",8,"Amino Acid Metabolism","Lysine degradation",80041056,{"v":1,"d":"1.00"},{"v":0.7917848125829003,"d":"0.79"},{"v":0.9222031232965696,"d":"0.92"},1,0.176600151524777,0.26731465350485106,75142485.33333333,59496678.666666664,69296634.66666667,6132681.087719221,13712581.254387556,4807408.570516656,0.08161403047177032,0.23047641585529552,0.06937434398714219,0,1.08485290146328,0.5628035709480843,"p943"]
[129.079026493005,10.887532280815968,"C6H11NO2",9,"L-Pipecolate",8,"Amino Acid Metabolism","Lysine degradation__Alkaloid biosynthesis II",876810560,{"v":1,"d":"1.00"},{"v":0.952557268124665,"d":"0.95"},{"v":0.9197965093222713,"d":"0.92"},1,0.4748690367750955,0.12422615537402026,826286762.6666666,787085461.3333334,760015680,7141085.362982857,77749018.43740639,45456030.16329587,0.008642381417241283,0.09878091040545776,0.05980933204338083,0,0.25209415734958474,2.074325259109845,"p129"]
[131.105850206405,20.877000257703834,"C5H13N3O",1,"N-Carbamoylputrescine",8,"Amino Acid Metabolism","Arginine and proline metabolism",184635,{"v":1,"d":"1.00"},{"v":0.7888135840652158,"d":"0.79"},{"v":0.9100918156988046,"d":"0.91"},1,0.16873315802651917,0.4420990694894885,165970.50520833334,130919.7890625,151048.3984375,18990.06457706116,29282.317373621067,23464.843482022276,0.11441830916417355,0.22366609038486868,0.1553465228678438,0,1.0086004758485627,0.24436351318448926,"p3039"]
[199.095785547382,10.731407448097501,"C8H13N3O3",1,"gamma-Glutamyl-beta-aminopropiononitrile",8,"Amino Acid Metabolism","Cyanoamino acid metabolism",32610288,{"v":1,"d":"1.00"},{"v":0.9507891460658073,"d":"0.95"},{"v":0.9090101820209301,"d":"0.91"},1,0.4122164688719311,0.19073694598240737,30803380.666666668,29287520,28000586.666666668,2432517.445586208,1346427.9306386956,1816551.5883831237,0.07896917133574606,0.04597275326277867,0.06487548314641706,0,0.2972614227112477,0.8523004803858429,"p1297"]
[105.042608251279,9.4027971903483,"C3H7NO3",3,"D-Serine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",5433526,{"v":1,"d":"1.00"},{"v":0.930337608005352,"d":"0.93"},{"v":0.908911209338155,"d":"0.91"},1,0.6230080686785772,0.225413127485754,4687364.166666667,4360831.166666667,4260397.833333333,432590.50016191066,933439.6212257555,215394.1552010396,0.09228864768779838,0.21405085075542107,0.050557286813873746,0,0.10073635762402024,0.7806315575496178,"p2054"]
[188.127311383117,18.321925862630167,"C7H16N4O2",5,"Homoarginine",8,"Amino Acid Metabolism",0,1689465,{"v":1,"d":"1.00"},{"v":0.8519308817947459,"d":"0.85"},{"v":0.9044681735160125,"d":"0.90"},1,0.30542256212253116,0.25713868340990187,1608606.5833333333,1370421.625,1454933.4583333333,130361.74883763018,300941.0222945218,152668.34690199085,0.08104016867038819,0.2195973974757745,0.10493149774483618,0,0.527447385711882,0.5859644894276727,"p2501"]
[174.079340795308,12.082600039527517,"C10H10N2O",4,"Indole-3-acetaldoxime",8,"Amino Acid Metabolism","Tryptophan metabolism",1210271,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.8904266698175439,"d":"0.89"},1,"NA",0.11515276361372909,1154528.5833333333,0,1028023.0416666666,57161.453837508605,"NA",87471.1549227335,0.04951064413881649,"NA",0.08508676496289638,0,"low",1.465719152737289,"p2568"]
[104.010922765507,12.320163302951384,"C3H4O4",3,"Malonate",8,"Nucleotide Metabolism","Pyrimidine metabolism__beta-Alanine metabolism",1680933,{"v":1,"d":"1.00"},{"v":0.7557806000172207,"d":"0.76"},{"v":1.0369319585164707,"d":"1.04"},1,0.2562564774947597,0.7302908518662192,1428032.625,1079279.3541666667,1480772.6666666667,142998.56350693482,388346.0559670427,199275.90355515672,0.10013676228646025,0.35981977647195196,0.1345756226063668,0,0.7101947760431772,0.04623564283925666,"n1623"]
[175.047970857392,11.52102498372395,"C6H9NO5",4,"N-Acetyl-L-aspartate",8,"Amino Acid Metabolism","Alanine and aspartate metabolism",156234784,{"v":1,"d":"1.00"},{"v":0.9019493647263164,"d":"0.90"},{"v":0.87946873181154,"d":"0.88"},1,0.14338158325970693,0.11604759008576522,144835424,130634218.66666667,127378226.66666667,10195422.113889351,8802123.35806787,11117328.570722194,0.0703931526716099,0.06737992118686639,0.08727809188154967,0,1.11161822234108,1.3393318103978735,"n365"]
[155.069487737957,12.322066582573784,"C6H9N3O2",5,"L-Histidine",8,"Amino Acid Metabolism","Histidine metabolism__beta-Alanine metabolism",555619,{"v":1,"d":"1.00"},{"v":0.7527705898855614,"d":"0.75"},{"v":1.2684963807465597,"d":"1.27"},1,0.13426830975442708,0.34154475824190134,345383.7291666667,259994.71354166666,438118.0104166667,64449.56649419295,31915.78009012637,126740.33377408441,0.1866027871367747,0.1227554962767024,0.2892835509171367,0,1.4096619063958584,0.42537008309622404,"n576"]
[149.051082928246,10.237230512830934,"C5H11NO2S",5,"L-Methionine",10,"Amino Acid Metabolism","Methionine metabolism",121959984,{"v":1,"d":"1.00"},{"v":0.749754582967404,"d":"0.75"},{"v":1.0172369054111037,"d":"1.02"},1,0.03467744389535909,0.8254510971795151,107658922.66666667,80717770.66666667,109514629.33333333,4057995.7425968302,10589146.11702785,12454594.258940674,0.03769307403494263,0.13118729654659256,0.11372539298865918,0,5.64417306948031,0.02006971666014119,"n481"]
[165.07901941115,9.406526438395167,"C9H11NO2",7,"L-Phenylalanine",10,"Amino Acid Metabolism","Phenylalanine metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Phenylpropanoid biosynthesis__Alkaloid biosynthesis II",382750592,{"v":1,"d":"1.00"},{"v":0.7374855856598277,"d":"0.74"},{"v":0.8898943823812254,"d":"0.89"},1,7.0121225755702885E-3,0.2242689107388287,371222912,273771546.6666667,330349184,17350747.714376345,24814162.43729375,41508092.325950705,0.04673943108979314,0.09063820816816469,0.12564914440942196,0,10.358705016743512,0.825437875236141,"p378"]
[188.116081772483,12.26773328993055,"C8H16N2O3",7,"N6-Acetyl-L-lysine",8,"Amino Acid Metabolism","Lysine degradation",1335980800,{"v":1,"d":"1.00"},{"v":1.2445412929899038,"d":"1.24"},{"v":0.860483245860386,"d":"0.86"},1,0.05026368878727801,0.10296645990468623,970816469.3333334,1208221184,835371306.6666666,44200939.29647668,110680124.26332945,89628392.59407926,0.04552965539081736,0.09160584645346646,0.10729168200870844,0,3.9680189240415533,1.83693240241174,"p67"]
[244.069508634322,9.20503056844075,"C9H12N2O6",3,"Uridine",8,"Nucleotide Metabolism","Pyrimidine metabolism",1283815,{"v":1,"d":"1.00"},{"v":0.7066302581708367,"d":"0.71"},{"v":0.7062228940456572,"d":"0.71"},1,0.1142617220696106,0.23256697675704155,1260389.5833333333,890629.4166666666,890115.9791666666,24137.441571765037,239121.93868438946,379287.4511345991,0.019150778371183542,0.26848645936190196,0.42611014745481923,0,2.367002108408632,0.9491902235343652,"n2307"]
[160.121144896057,16.4962666102818,"C7H16N2O2",6,"N6-Methyl-L-lysine",8,"Amino Acid Metabolism",0,264644816,{"v":1,"d":"1.00"},{"v":0.7994811416373703,"d":"0.80"},{"v":0.8552154717885417,"d":"0.86"},1,0.08845558765687696,0.224663322251674,233421184,186615834.66666666,199625408,28942280.662021644,17302735.241703954,28752953.130944166,0.12399166247919317,0.09271847307389597,0.14403453658035437,0,1.9267046291313317,0.6862309316232293,"p551"]
[129.090247222312,13.087540961371518,"C5H11N3O",3,"4-Guanidinobutanal",8,"Amino Acid Metabolism","Arginine and proline metabolism",4150099,{"v":1,"d":"1.00"},{"v":0.9109017042519696,"d":"0.91"},{"v":0.8473386375572268,"d":"0.85"},1,0.6742974839930753,0.42115927313105295,3238414.9166666665,2949877.6666666665,2744034.0833333335,828367.5900225524,728068.2819321594,380965.0732436262,0.25579414971173603,0.24681304250656252,0.1388339436297549,0,0.06844969806867102,0.29400264216691735,"p2239"]
[185.008878689453,12.486968655056417,"C3H8NO6P",2,"O-Phospho-L-serine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Cysteine metabolism",24811026,{"v":1,"d":"1.00"},{"v":1.1706927171107855,"d":"1.17"},{"v":0.8438251705697031,"d":"0.84"},1,0.2094942180305986,0.2861154461500663,18252655.333333332,21368250.666666668,15402050,1403210.2750854245,3023363.845000693,3433873.880497506,0.07687704881617177,0.14148859877037007,0.22294914511363786,0,0.8737328463546159,0.5905277656594315,"n1293"]
[169.085194953859,10.86098878648545,"C7H11N3O2",5,"N(pi)-Methyl-L-histidine",8,"Amino Acid Metabolism","Histidine metabolism",6283710,{"v":1,"d":"1.00"},{"v":0.7035462244652949,"d":"0.70"},{"v":0.8894986791785148,"d":"0.89"},1,0.008247875037366376,0.3314548871366769,6065291,4267212.583333333,5395068.333333333,191992.63869156546,420049.10461905465,914945.5130285551,0.031654316122930536,0.09843641403281889,0.16958923529764777,0,15.157286719346683,0.5139649649501664,"p142"]
[398.137003093344,12.8816000479239,"C15H22N6O5S",1,"S-Adenosyl-L-methionine",8,"Amino Acid Metabolism","Arginine and proline metabolism__Methionine metabolism__Zeatin biosynthesis",34827348,{"v":1,"d":"1.00"},{"v":0.9103902670184137,"d":"0.91"},{"v":0.7923992607759658,"d":"0.79"},1,0.19988373580423266,0.07400034176394252,33284271.333333332,30301676.666666668,26374432,1442185.9226941753,2801140.17955854,3819497.925095915,0.04332935242148034,0.09244175529864102,0.14481820594642247,0,0.8961932449507723,2.864443765924028,"p1254"]
[73.0527492184144,9.08971991644965,"C3H7NO",6,"Aminoacetone",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",4682983,{"v":1,"d":"1.00"},{"v":0.08616349245221475,"d":"0.09"},{"v":0.7873624868970892,"d":"0.79"},1,0.02805458452441632,0.3057882172213128,3620935.25,311992.4270833333,2850988.5833333335,981898.5501456795,24665.988101112875,269563.08390782384,0.27117263423743343,0.0790595731175378,0.09455074127047351,0,11.349358458156358,0.5717825504093339,"p2175"]
[114.031665038551,7.77136559380425,"C5H6O3",6,"2-Hydroxy-2,4-pentadienoate",8,"Amino Acid Metabolism","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__1,4-Dichlorobenzene degradation__Fluorene degradation__Carbazole degradation__Ethylbenzene degradation__Styrene degradation",464446,{"v":1,"d":"1.00"},{"v":0.6945316710351682,"d":"0.69"},{"v":0.7860046362578887,"d":"0.79"},1,0.17325479082605924,0.05634371705821655,413129.5208333333,286931.5364583333,324721.71875,45086.89641661708,109314.92137543464,24508.92546259535,0.10913501491171881,0.3809791099463505,0.07547670527533924,0,1.138983718301529,2.9678727946618353,"n2648"]
[140.982840178632,14.103614434136285,"CH4NO5P",1,"Carbamoyl phosphate",8,"Amino Acid Metabolism","Arginine and proline metabolism__Purine metabolism__Pyrimidine metabolism__Glutamate metabolism__Nitrogen metabolism",36642180,{"v":1,"d":"1.00"},{"v":0.9638374464491262,"d":"0.96"},{"v":0.7732116867381366,"d":"0.77"},1,0.9140952510956222,0.5843685415664399,26306604.666666668,25355290.666666668,20340574.166666668,12606275.00972184,6125961.427456867,11975080.458252884,0.4792057040221296,0.24160485904073511,0.5887287330304164,0,4.606865467267217E-3,0.11773430460961004,"n1086"]
[242.06693986628,13.599309398509833,"C6H15N2O6P",3,"5-Phosphonooxy-L-lysine",8,"Amino Acid Metabolism","Lysine degradation",1483616,{"v":1,"d":"1.00"},{"v":0.9955733302197838,"d":"1.00"},{"v":0.7683292776230782,"d":"0.77"},1,0.989046263471946,0.5600290435670572,1121977.75,1117011.125,862048.3541666666,505980.2297285037,281948.49642080575,496867.9324601615,0.45097171466056585,0.252413328847379,0.5763805824331962,0,7.3521785425154253E-5,0.13434904054561245,"n2336"]
[244.088101305222,8.18249268708405,"C10H16N2O3S",1,"Biotin",8,"Metabolism of Cofactors and Vitamins","Biotin metabolism",4543849,{"v":1,"d":"1.00"},{"v":0.702695361978346,"d":"0.70"},{"v":0.9497016556128878,"d":"0.95"},1,0.05110913348690973,0.364675240095623,4234675.5,2975686.8333333335,4021678.3333333335,272408.2183080202,602960.6669512814,235570.03763282805,0.06432800300944434,0.20262907379801492,0.0585750570055109,0,3.62076071121554,0.34979163368122745,"p1186"]
[75.0683968574201,18.279153677133333,"C3H9NO",6,"(R)-1-Aminopropan-2-ol",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism",191616,{"v":1,"d":"1.00"},{"v":0.329983007469223,"d":"0.33"},{"v":0.7593138909603654,"d":"0.76"},1,0.08068010858370518,0.4139586078622368,150467.45833333334,49651.704427083336,114252.03125,55419.48682822488,12967.282183516096,39492.13291944794,0.36831543140346706,0.2611648952063543,0.3456580376504067,0,3.1374936218138925,0.28321569047399303,"p3035"]
[207.089624443521,6.8453166255244495,"C11H13NO3",6,"N-Acetyl-L-phenylalanine",8,"Amino Acid Metabolism","Phenylalanine metabolism",3237072,{"v":1,"d":"1.00"},{"v":0.885869007311689,"d":"0.89"},{"v":0.5485108949042801,"d":"0.55"},1,0.748626895079594,0.25713351983056865,2053811.8333333333,1819408.25,1126538.1666666667,1033704.3729029252,511036.10923732375,418478.29907565244,0.5033101650920108,0.2808803957205997,0.3714728106495452,0,0.04132129877197705,0.6913709187639769,"n2029"]
[152.047386643392,6.165381096733934,"C8H8O3",25,"4-Hydroxyphenylacetate",8,"Amino Acid Metabolism","Tyrosine metabolism__Phenylalanine metabolism",159009,{"v":1,"d":"1.00"},{"v":0.29572589549407974,"d":"0.30"},{"v":0.3855783540385293,"d":"0.39"},1,1.0268460655326403E-4,2.887627255875911E-3,153779.16666666666,45476.481770833336,59293.91796875,8468.057399179967,6306.1861147498075,16214.663807772693,0.05506634990118926,0.13866917292608869,0.2734625129059341,0,105.21972191369065,26.679139580374574,"n2953"]
[158.069190024701,8.3779982390227,"C6H10N2O3",2,"4-Methylene-L-glutamine",8,"Carbohydrate Metabolism","C5-Branched dibasic acid metabolism",1925395,{"v":1,"d":"1.00"},{"v":0.5055567627697907,"d":"0.51"},{"v":3.969394747137022,"d":"3.97"},1,0.011887496869557871,0.08799971483395796,360103.625,182052.82291666666,1429393.4375,21445.308360131658,47516.208739745925,589766.7953183216,0.059553158789033736,0.2610023177805714,0.4125993444812647,0,11.665080435448328,3.282890290095931,"p2477"]
[210.037606131761,12.931241734822583,"C6H10O8",6,"D-Glucarate",8,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism",482595,{"v":1,"d":"1.00"},{"v":0.10888303172959703,"d":"0.11"},{"v":1.531524149771497,"d":"1.53"},1,0.02225161097974006,0.5232699466407351,166151.71875,18091.102864583332,254465.36979166666,48354.20974983466,18786.12197749155,197653.63780316513,0.2910244330520033,1.0384177304231046,0.7767408113920811,0,8.14624865238217,0.18836575248202922,"n2640"]
[264.104179046103,19.11397213406017,"C12H16N4OS",1,"Thiamin",10,"Metabolism of Cofactors and Vitamins","Thiamine metabolism",128577,{"v":1,"d":"1.00"},{"v":0.6986360430438844,"d":"0.70"},{"v":0.9076333465211134,"d":"0.91"},1,0.12379028878884743,0.5432928408456031,103150.78385416667,72064.85546875,93623.09114583333,22496.67532613731,10705.488671084651,5640.699552400452,0.21809504965025603,0.14855353003138885,0.06024902065681785,0,1.5568272316446832,0.16875610509665914,"p3098"]
[167.982361439861,13.028875020345051,"C3H5O6P",3,"Phosphoenolpyruvate",10,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Phenylalanine, tyrosine and tryptophan biosynthesis__Aminophosphonate metabolism__Pyruvate metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)",15335415,{"v":1,"d":"1.00"},{"v":0.6928319313417388,"d":"0.69"},{"v":1.4999013810868722,"d":"1.50"},1,0.08527531903111245,0.42699316515533603,6120360.833333333,4240381.416666667,9179937.666666666,693104.0076893842,1143680.1527306573,5355128.806578449,0.11324561191139752,0.2697116226940019,0.5833513255785487,0,1.9762511922680914,0.32104655143082456,"n1467"]
[154.003112983246,9.976644388834634,"C3H7O5P",3,"Propanoyl phosphate",8,"Carbohydrate Metabolism","Propanoate metabolism__C5-Branched dibasic acid metabolism",48019536,{"v":1,"d":"1.00"},{"v":0.3058762350685256,"d":"0.31"},{"v":1.0150852968313613,"d":"1.02"},1,0.006506136474635383,0.8590511091326642,41695257.333333336,12753588.333333334,42324242.666666664,2722211.576301427,6113506.572938344,4952506.044633716,0.06528827858139039,0.47935580270846734,0.1170134592516682,0,18.702975364034685,0.01238730107534119,"n1030"]
[132.042212945898,11.410935668945301,"C5H8O4",16,"2-Acetolactate",8,"Carbohydrate Metabolism","Butanoate metabolism__Pantothenate and CoA biosynthesis",29534450,{"v":1,"d":"1.00"},{"v":0.8813663491356569,"d":"0.88"},{"v":0.9888775242956139,"d":"0.99"},1,0.3612968802749027,0.9045270704742581,26345633.333333332,23220154.666666668,26052604.666666668,1801986.103986758,4565239.518110893,3452732.843025272,0.06839790416830967,0.19660676613254655,0.13252927633154907,0,0.4055292036209252,0.005660790293705015,"n1170"]
[120.04222277231,9.480793253580716,"C4H8O4",9,"D-Erythrose",8,"Carbohydrate Metabolism",0,17224326,{"v":1,"d":"1.00"},{"v":0.8116810405196303,"d":"0.81"},{"v":0.9820720569096766,"d":"0.98"},1,0.1083352510339131,0.7412362594820463,16096009,13064825.333333334,15807440.666666666,283228.1768839393,1915803.0521348857,1304166.2749838736,0.017596174112721935,0.14663824454253852,0.08250331615882539,0,2.449813775380958,0.04675379544248176,"n1371"]
[89.9952700329941,13.484092271592866,"C2H2O4",1,"Oxalate",8,"Carbohydrate Metabolism","Glyoxylate and dicarboxylate metabolism",119582,{"v":1,"d":"1.00"},{"v":0.6865195237237626,"d":"0.69"},{"v":0.6051735914069111,"d":"0.61"},1,0.20311907583561964,0.01959699322920596,107290.67708333333,73657.14453125,64929.484375,14054.543044713257,32055.186500420434,13426.555400717187,0.13099500745807585,0.4351945314255375,0.20678672455139432,0,0.9233912996884169,4.749757650093569,"n2885"]
[179.079344977921,13.086074181758983,"C6H13NO5",10,"D-Galactosamine",8,"Carbohydrate Metabolism","Galactose metabolism",4788713,{"v":1,"d":"1.00"},{"v":0.8705311682745164,"d":"0.87"},{"v":0.956838152283486,"d":"0.96"},1,0.29087413679378626,0.8209122883106066,3744943.1666666665,3260089.75,3583304.5,242646.63709115057,591308.5335321464,1072958.9482292356,0.06479314272401301,0.18137799228752716,0.29943281354661194,0,0.5754455354846753,0.021590499596668675,"p2128"]
[537.076225730767,12.532862910517933,"C14H25N3O15P2",1,"CDP-ribitol",8,"Carbohydrate Metabolism","Pentose and glucuronate interconversions",1522821,{"v":1,"d":"1.00"},{"v":1.169495282622672,"d":"1.17"},{"v":0.9446094859876847,"d":"0.94"},1,0.4960243204036724,0.6842238655965492,965848.2916666666,1129555.0208333333,912349.4583333334,84343.5650413476,340841.13794562937,186901.655522711,0.08732589348561609,0.3017481500761004,0.20485752889483838,0,0.2173789441728891,0.06807117654177135,"n2330"]
[179.079407351243,10.160987599690749,"C6H13NO5",10,"D-Galactosamine",8,"Carbohydrate Metabolism","Galactose metabolism",82520096,{"v":1,"d":"1.00"},{"v":0.8570002637155574,"d":"0.86"},{"v":0.9279625077625684,"d":"0.93"},1,0.07580065822036823,0.2535952015688598,80905352,69335908,75077133.33333333,1405037.6119549256,6142893.019058691,6418130.572285126,0.017366435930652964,0.08859612856095707,0.0854871555069825,0,3.3708010798295813,0.7869090299582157,"n736"]
[136.037211590692,10.570845472547735,"C4H8O5",3,"[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid",8,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism",16906674,{"v":1,"d":"1.00"},{"v":0.745112208861804,"d":"0.75"},{"v":0.9233447360116454,"d":"0.92"},1,0.06896157914758884,0.34893614077021373,15941284,11878045.333333334,14719300.666666666,1072613.0931869142,2233614.294557667,1635579.2942674202,0.06728523832753461,0.1880456111991322,0.11111800290698279,0,2.689115288334203,0.3903272834190494,"n1396"]
[666.222566893607,13.66376953125,"C24H42O21",14,"Glycogen",8,"Carbohydrate Metabolism","StarchandSucroseMetabolism",125573,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.91856987890697,"d":"0.92"},1,"NA",0.7217618058144105,102466.73828125,0,94122.859375,33813.46863269966,"NA",13664.823882484503,0.32999458360710854,"NA",0.1451807135187185,0,"low",0.05234302905250581,"n3011"]
[123.032069657835,7.2005322265625,"C6H5NO2",4,"Nicotinate",8,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II",18252888,{"v":1,"d":"1.00"},{"v":0.6862640216479039,"d":"0.69"},{"v":0.8031290479479081,"d":"0.80"},1,0.00515820463934868,0.19636545567608943,17487513,12001051,14044729.666666666,1084890.358972279,1277496.810637506,3205580.0482178438,0.06203800157130856,0.10644874441726028,0.22824077958765343,0,10.716064065144815,1.0349284864844033,"p420"]
[665.12558486715,10.718773961950216,"C21H29N7O14P2",1,"NADH",8,"Energy Metabolism","Oxidative phosphorylation",7564872,{"v":1,"d":"1.00"},{"v":0.6737206141928086,"d":"0.67"},{"v":0.49092553249695403,"d":"0.49"},1,0.1971627926975741,0.04354013367426441,6725922.666666667,4531392.75,3301927.1666666665,978246.3282011775,2050529.1157203333,1589730.2645005211,0.14544418315264268,0.45251630764522305,0.4814552787684206,0,0.9330301460269442,3.3648233791624644,"n655"]
[177.06370440978,11.210635149920417,"C6H11NO5",1,"4-Hydroxy-4-methylglutamate",8,"Carbohydrate Metabolism","C5-Branched dibasic acid metabolism",7428364,{"v":1,"d":"1.00"},{"v":0.9087032502315673,"d":"0.91"},{"v":0.8821925191819334,"d":"0.88"},1,0.22681252997212467,0.10960303491625506,7172504.333333333,6517678,6327529.666666667,398530.2316340984,653531.3450189286,565347.0455880051,0.05556360973976385,0.10027057872741314,0.08934719793827993,0,0.7318243571312557,1.4923015927015961,"n1714"]
[331.068514855335,10.3953313756872,"C10H14N5O6P",2,"dAMP",8,"Nucleotide Metabolism","Purine metabolism",1440301,{"v":1,"d":"1.00"},{"v":0.6379665274610851,"d":"0.64"},{"v":0.9746476882065535,"d":"0.97"},1,0.09949953225065007,0.6392760673345044,1363411.1666666667,869810.6875,1328845.5416666667,95286.60280522976,310033.46061606676,68437.81952691889,0.0698883837354736,0.3564378606420225,0.051501711358479405,0,2.315976965227056,0.08680947725470649,"n229"]
[150.052761461314,10.03953016493055,"C5H10O5",37,"D-Xylulose",8,"Carbohydrate Metabolism","Pentose and glucuronate interconversions",6559702,{"v":1,"d":"1.00"},{"v":0.6832367389201771,"d":"0.68"},{"v":0.8303852807377098,"d":"0.83"},1,0.010547098674654113,0.14819734368166715,6221489.333333333,4250750.083333333,5166233.166666667,294344.984374774,538734.5040306445,831390.3973322858,0.04731101647924398,0.12673869163537893,0.1609277728106708,0,10.305340472075528,1.4315961463285796,"n1791"]
[195.074250337385,13.3418405038339,"C6H13NO6",3,"2-Amino-2-deoxy-D-gluconate",8,"Carbohydrate Metabolism","Pentose phosphate pathway__Aminosugars metabolism",1873403,{"v":1,"d":"1.00"},{"v":0.37741585498817226,"d":"0.38"},{"v":0.72999746378987,"d":"0.73"},1,5.938782816014814E-3,1.655006552343999E-3,1795986.8333333333,677833.90625,1311065.8333333333,82665.8942237812,213445.66866496264,68348.17102851305,0.046028118185228645,0.3148937618742241,0.052131761266892694,0,23.863360427637296,20.43858074553595,"n2260"]
[132.053483611517,12.424064805772566,"C4H8N2O3",6,"L-Asparagine",8,"Amino Acid Metabolism","Alanine and aspartate metabolism__Tetracycline biosynthesis__Cyanoamino acid metabolism__Nitrogen metabolism",13915308,{"v":1,"d":"1.00"},{"v":0.6318056407846953,"d":"0.63"},{"v":0.8624315834492892,"d":"0.86"},1,0.006493152626848833,0.3824601023221559,12586440.333333334,7952184,10854943.666666666,219971.30568404542,798820.3962011737,2701158.2513348497,0.017476848088770883,0.10045295684822857,0.24884129612109915,0,31.2837406315364,0.40819963540759735,"p510"]
[339.996115553705,13.084261067708333,"C6H14O12P2",14,"D-Fructose 1,6-bisphosphate",8,"Energy Metabolism","Carbon fixation",494063,{"v":1,"d":"1.00"},{"v":0.730594573012626,"d":"0.73"},{"v":1.8635503318153388,"d":"1.86"},1,0.544156066636607,0.17115416520536328,190427.359375,139125.1953125,354870.96875,121265.04819148424,31983.1468071286,120591.52782859647,0.6368047563621488,0.22988752493959666,0.3398179576463212,0,0.16733784857594913,0.9245807100291228,"n2629"]
[113.058950982044,9.207320619240784,"C4H7N3O",1,"Creatinine",8,"Amino Acid Metabolism","Arginine and proline metabolism",128552456,{"v":1,"d":"1.00"},{"v":0.6159663411187066,"d":"0.62"},{"v":0.9273843560125179,"d":"0.93"},1,0.04415656996185955,0.4963272958689239,118515802.66666667,73001745.33333333,109909701.33333333,9381360.697875122,20523746.271398433,16982636.425289094,0.07915704477200229,0.28114048750046916,0.1545144443053692,0,4.067931541556031,0.1967616121202552,"p709"]
[174.111698487527,19.809744601779503,"C6H14N4O2",2,"L-Arginine",10,"Amino Acid Metabolism","Arginine and proline metabolism__Clavulanic acid biosynthesis__D-Arginine and D-ornithine metabolism",21105332,{"v":1,"d":"1.00"},{"v":0.6059141318061678,"d":"0.61"},{"v":0.8623201883697035,"d":"0.86"},1,0.00363017818903179,0.061638768477417484,20269360,12281491.666666666,17478678.333333332,1231845.820097629,1682901.008259352,1401410.8614222712,0.060773789606461626,0.13702741115942232,0.08017830837642118,0,14.669404443054981,2.2370057832426293,"p1461"]
[105.042599851664,12.788171047634533,"C3H7NO3",3,"L-Serine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Cyanoamino acid metabolism__Sphingolipid metabolism__Methane metabolism__Sulfur metabolism",6557157,{"v":1,"d":"1.00"},{"v":0.585741073006711,"d":"0.59"},{"v":0.7621483167657852,"d":"0.76"},1,0.045894890709096664,0.16352282396951875,5832100.833333333,3416101,4444925.833333333,637066.8291524336,1137566.7775726675,1158349.954552415,0.10923453612312091,0.3330015059779168,0.26060051348117697,0,3.4337389829014264,1.1010659256964501,"n826"]
[267.096538993913,8.632283257378468,"C10H13N5O4",3,"Adenosine",10,"Nucleotide Metabolism","Purine metabolism",149704096,{"v":1,"d":"1.00"},{"v":0.4607348967885601,"d":"0.46"},{"v":0.9885613480208862,"d":"0.99"},1,0.011320189578412201,0.9716567728828042,96636445.33333333,44523782.666666664,95531054.66666667,11559861.665426537,3238559.23310683,46938532.93175191,0.11962217386569302,0.0727377378816338,0.49134318777839275,0,18.843704669677738,5.2287705442545214E-4,"p671"]
[256.240340704055,3.631048872205933,"C16H32O2",16,"Hexadecanoic acid",8,"Lipid Metabolism","Fatty acid biosynthesis__Fatty acid elongation in mitochondria__Fatty acid metabolism__Biosynthesis of unsaturated fatty acids",91159888,{"v":1,"d":"1.00"},{"v":1.3909083584936062,"d":"1.39"},{"v":0.7018198603703909,"d":"0.70"},1,0.0132271435472328,0.05674396367771335,60571680,84249656,42510408,5935908.940341993,7304368.237556483,9285749.52625021,0.09799808987206551,0.08669908678982004,0.21843473076640924,0,6.328638408976857,2.685732905123524,"n640"]
[242.090414035655,7.136090257432716,"C10H14N2O5",1,"Thymidine",8,"Nucleotide Metabolism","Pyrimidine metabolism",2429580,{"v":1,"d":"1.00"},{"v":0.4446723059156822,"d":"0.44"},{"v":1.2035629039225781,"d":"1.20"},1,0.027770072737299326,0.6786340552687448,1198162.3958333333,532789.6354166666,1442063.8125,249213.52164128813,116038.57277460246,863312.9277133999,0.20799644731627365,0.21779435083014487,0.5986648581221504,0,5.858240864416645,0.07367683764493589,"n1584"]
[149.105223780391,8.888564317491317,"C6H15NO3",1,"Triethanolamine",8,"Lipid Metabolism","Glycerophospholipid metabolism",715514,{"v":1,"d":"1.00"},{"v":1.4489239392676239,"d":"1.45"},{"v":0.378369687252852,"d":"0.38"},1,0.48443903055844784,0.22417751120441187,305984.171875,443347.7916666667,115775.13541666667,189836.37584114957,241798.85295916014,15515.727034817428,0.620412404595559,0.5453931597362232,0.1340160560294523,0,0.1996598794465986,0.9972680902240997,"p2717"]
[200.177753128858,3.7532900153266,"C12H24O2",10,"Dodecanoic acid",8,"Lipid Metabolism","Fatty acid biosynthesis",53113752,{"v":1,"d":"1.00"},{"v":0.05254042394458517,"d":"0.05"},{"v":0.0221200378951321,"d":"0.02"},1,2.353739888420187E-4,6.1042954846696879E-4,50600166.666666664,2658554.2083333335,1119277.6041666667,2257535.678503775,753885.4323803781,243865.75142941985,0.04461518266086953,0.2835697049235623,0.21787780843786708,0,405.7325784630115,474.8618886196891,"n941"]
[105.078984712445,15.712566663953984,"C4H11NO2",2,"Diethanolamine",8,"Lipid Metabolism","Glycerophospholipid metabolism",22736332,{"v":1,"d":"1.00"},{"v":0.1906499222509788,"d":"0.19"},{"v":0.006495322227084182,"d":"0.01"},1,1.0558363910192516E-3,2.7964059307595307E-3,20570891.333333332,3921838.8333333335,133614.56770833334,1879873.9096719692,887391.0666766835,43067.75198519971,0.09138514608872576,0.22626913149372155,0.3223282664747464,0,64.14395015087614,118.13014194586533,"p1456"]
[410.243555509599,3.8589500144675832,"C19H39O7P",3,"[GP (16:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate",8,"Lipids: Glycerophospholipids","Glycerophosphates",916661,{"v":1,"d":"1.00"},{"v":2.374089148609873,"d":"2.37"},{"v":0.7875285974996499,"d":"0.79"},1,6.6100668434102136E-4,0.20449372049965372,370010.6770833333,878438.3333333334,291393.9895833333,64094.68184602151,65675.33221735993,63055.149000172176,0.17322387113598398,0.07476373665086708,0.21639138504653188,0,30.695534258358446,0.7645376481146399,"n2482"]
[438.274803553718,3.7824833340115003,"C21H43O7P",3,"[GP (18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate",8,"Lipids: Glycerophospholipids","Glycerophosphates",2352775,{"v":1,"d":"1.00"},{"v":1.285971131647698,"d":"1.29"},{"v":0.7441901511308509,"d":"0.74"},1,0.037286244011709456,0.026258833129818422,1695244.5416666667,2180035.5416666665,1261584.2916666667,134207.17857898053,212674.82072691075,165994.58299813318,0.07916685485802288,0.09755566671372613,0.1315762918852131,0,3.7162292549512976,4.127247694277053,"n2160"]
[131.094650935637,9.8309134250217,"C6H13NO2",12,"L-Leucine",10,"Amino Acid Metabolism","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis",538394752,{"v":1,"d":"1.00"},{"v":0.4222781168880337,"d":"0.42"},{"v":0.9727085548895996,"d":"0.97"},1,0.015354895068793313,0.8815973546679992,435434912,183874634.66666666,423551264,63385111.966675326,81684999.71602614,110800319.86983316,0.14556736315776933,0.4442428933392967,0.2615983690461449,0,5.919729888135388,0.00866685698795962,"p283"]
[75.0320194898781,12.7539929707845,"C2H5NO2",{"$f":"COUNTIF(DBform,$C130)","v":3},"Glycine",8,{"$f":"HYPERLINK(colGlink&MID($E130,IFERROR(FIND(\"]\",$E130),0)+1,256),INDEX(DB,MATCH($E130,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Amino Acid Metabolism"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E130,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E130,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Bile acid biosynthesis__Purine metabolism__Glycine, serine and threonine metabolism__Lysine degradation__Cyanoamino acid metabolism__Glutathione metabolism__Methane metabolism__Thiamine metabolism__Porphyrin and chlorophyll metabolism__Nitrogen metabolism"},1484673,{"v":1,"d":"1.00"},{"v":0.4206595436104001,"d":"0.42"},{"v":0.8554117648699736,"d":"0.86"},1,1.1084429184465604E-3,0.08905651880471904,1463795.0416666667,615759.3541666666,1252147.5,28908.506327437535,79804.70486067711,122697.4607349822,0.019749012330662435,0.1296037231438899,0.09798962241667392,0,99.82167539255344,2.818983183842933,"p229"]
[299.076989979635,11.6109945791739,"C9H18NO8P",1,"D-4'-Phosphopantothenate",8,"Metabolism of Cofactors and Vitamins","Pantothenate and CoA biosynthesis",28042224,{"v":1,"d":"1.00"},{"v":0.8507960905168174,"d":"0.85"},{"v":0.8631449032169164,"d":"0.86"},1,0.09430822148456343,0.32851118036380944,25332044,21552404,21865224.666666668,2351670.9755201726,1728727.7909734661,4584772.325804344,0.09283384220871291,0.08021043921473754,0.20968329370947592,0,1.6769479697805965,0.4526784490502972,"n1215"]
[135.0545423998,9.052040066189232,"C5H5N5",1,"Adenine",10,"Nucleotide Metabolism","Purine metabolism__Zeatin biosynthesis",675035392,{"v":1,"d":"1.00"},{"v":0.4164916443369771,"d":"0.42"},{"v":0.8413896978808689,"d":"0.84"},1,0.015079326078360673,0.27614036869532127,649506965.3333334,270514224,546488469.3333334,30487304.980582852,98267839.65337901,121148101.70066877,0.046939150167445036,0.36326311496795455,0.221684643865329,0,13.568382765467502,0.6800320681794082,"p238"]
[254.090036232644,21.0512032968025,"C11H14N2O5",4,"N-Ribosylnicotinamide",8,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",6065690,{"v":1,"d":"1.00"},{"v":0.10245587113250429,"d":"0.10"},{"v":0.6664597819328244,"d":"0.67"},1,0.003935394157491768,0.04436462718863915,5229428.333333333,535785.6354166666,3485203.6666666665,789506.0962957068,326992.4251520196,364817.56050664495,0.1509736908073203,0.6103045761906738,0.1046761094612199,0,30.16838772103751,4.022041929032693,"p2033"]
[231.537003712448,13.065860188802082,"C14H18N5O11P",1,"N6-(1,2-Dicarboxyethyl)-AMP",8,"Nucleotide Metabolism","Purine metabolism__Alanine and aspartate metabolism",620764,{"v":0,"d":"0.00"},{"v":415.9194010416667,"d":"415.92"},{"v":30.039063802083334,"d":"30.04"},"NA",0.08860410820009362,0.18706330647745872,0,415919.4010416667,30039.063802083332,"NA",230011.7358052097,26354.87246784996,"NA",0.5530199726897741,0.8773533237085153,"NA","high","high","n2579"]
[443.024365713242,13.444535319010416,"C10H15N5O11P2",1,"GDP",8,"Nucleotide Metabolism","Purine metabolism",780821,{"v":1,"d":"1.00"},{"v":2.8040286562846455,"d":"2.80"},{"v":2.9541883851606996,"d":"2.95"},1,0.007718995275475141,0.06239068096937299,192830.01041666666,540700.875,569656.1770833334,58612.669196865514,90066.92620464588,187340.01791935886,0.3039603071649241,0.16657440438698362,0.328865068888656,0,10.479686372979105,3.6852217592761316,"n2514"]
[283.091576690189,11.072805560076667,"C10H13N5O5",5,"Guanosine",8,"Nucleotide Metabolism","Purine metabolism",1149896,{"v":1,"d":"1.00"},{"v":0.3778537085797415,"d":"0.38"},{"v":0.9986231133700858,"d":"1.00"},1,0.009781599831278406,0.9969301021854168,715540.9375,270369.796875,714555.71875,119393.83066467529,115763.4269947976,382237.6176376849,0.16685814103358032,0.428167008049048,0.534930457636457,0,7.165784279919119,6.05296246529476e-06,"n1695"]
[125.014566469055,12.287975961190666,"C2H7NO3S",1,"Taurine",10,"Lipid Metabolism","Bile acid biosynthesis__Taurine and hypotaurine metabolism",8873375,{"v":1,"d":"1.00"},{"v":0.3684790162118223,"d":"0.37"},{"v":0.9286545034392989,"d":"0.93"},1,0.00524874179609437,0.4437928613292168,7755626.166666667,2857785.5,7202297.166666667,977127.4241078172,455768.9395833568,463958.72686864954,0.12598949499493245,0.15948325708257557,0.06441815939168985,0,20.63550494250301,0.26167832435246235,"n1663"]
[132.089832796882,17.30807766384533,"C5H12N2O2",6,"L-Ornithine",10,"Amino Acid Metabolism","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism__Glutathione metabolism",110145240,{"v":1,"d":"1.00"},{"v":0.36702754423159084,"d":"0.37"},{"v":1.0227427619760208,"d":"1.02"},1,0.003516231039666665,0.7215000245345472,101881029.33333333,37393144,104198085.33333333,5498580.762559554,11356168.009997915,8770169.335893463,0.053970604719445384,0.30369652816564224,0.08416823886770457,0,26.122909745436996,0.050104857215867764,"p871"]
[251.101684789814,7.946160707019617,"C10H13N5O3",4,"Deoxyadenosine",8,"Nucleotide Metabolism","Purine metabolism",47107880,{"v":1,"d":"1.00"},{"v":0.3589908736639175,"d":"0.36"},{"v":1.176461246949463,"d":"1.18"},1,4.811382020895239E-3,0.6171529578506004,26620175.333333332,9556400,31317604.666666668,3527401.251052873,1884372.4232176081,13695879.406955993,0.13250856566056954,0.19718433962764306,0.43732206063426665,0,18.205765030460437,0.1103183606201532,"p889"]
[151.04948461478,11.025392474550184,"C5H5N5O",3,"Guanine",10,"Nucleotide Metabolism","Purine metabolism",34332184,{"v":1,"d":"1.00"},{"v":0.3461815489639457,"d":"0.35"},{"v":0.8840050211074847,"d":"0.88"},1,0.002157036976797154,0.18411586101623384,30683270.666666668,10621982.166666666,27124165.333333332,3163150.806676351,3662111.9281250257,1814271.6939172521,0.10309040522569511,0.34476728266568446,0.06688765061049322,0,17.18676166255254,0.9526307387513419,"p1265"]
[228.074796145505,7.973583362720617,"C9H12N2O5",3,"Deoxyuridine",8,"Nucleotide Metabolism","Pyrimidine metabolism",122265,{"v":1,"d":"1.00"},{"v":0.3273196542497523,"d":"0.33"},{"v":0.7700407966570995,"d":"0.77"},1,0.006792067221350327,0.2885787906370516,102156.16927083333,33437.722005208336,78664.41796875,17419.651650808606,12762.095398446394,27313.749347811514,0.1705198205369874,0.3816676087102627,0.347218603443581,0,10.126677300223825,0.5258410471672852,"n2766"]
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[112.027270168912,8.331848890516484,"C4H4N2O2",2,"Uracil",10,"Nucleotide Metabolism","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis",90561024,{"v":1,"d":"1.00"},{"v":0.29713987057507596,"d":"0.30"},{"v":0.8046597590235706,"d":"0.80"},1,1.0420283908491753E-3,0.04073201207177188,85239429.33333333,25328033,68588738.66666667,6516772.635132056,8848295.696210485,7111506.873996607,0.07645256058258988,0.34934792197287823,0.10368330154834465,0,29.723051713039524,2.979793318806473,"n683"]
[156.017149554557,9.159892390324517,"C5H4N2O4",2,"Orotate",8,"Nucleotide Metabolism","Pyrimidine metabolism",1307769,{"v":1,"d":"1.00"},{"v":0.2909698428257713,"d":"0.29"},{"v":1.153141882096968,"d":"1.15"},1,5.9738297518906083E-4,0.6876142409987736,729990.0625,212405.09375,841782.1145833334,48678.77774017486,65593.10569903758,415111.8136395748,0.06668416495077269,0.30881135918633107,0.49313451360872346,0,40.151533455694725,0.07154185109893593,"n201"]
[172.013639956511,11.745827681929967,"C3H9O6P",3,"sn-Glycerol 3-phosphate",8,"Lipid Metabolism","Glycerolipid metabolism__Glycerophospholipid metabolism",27008644,{"v":1,"d":"1.00"},{"v":0.25979951809028573,"d":"0.26"},{"v":0.5473726412925958,"d":"0.55"},1,0.022937069363380816,0.04913598772926184,22101512,5741962.166666667,12097763,4514277.522221247,580942.2910789727,1576507.8500140747,0.20425197706931755,0.1011748726683482,0.13031399689463868,0,12.919113011711884,4.376952862607528,"n4"]
[404.562957968943,9.880338767722801,"C23H38N7O17P3S",1,"Acetyl-CoA",8,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Inositol metabolism__Fatty acid biosynthesis__Fatty acid elongation in mitochondria__Fatty acid metabolism__Alanine and aspartate metabolism__Valine, leucine and isoleucine degradation",1370978,{"v":1,"d":"1.00"},{"v":0.24917903042056938,"d":"0.25"},{"v":0.9006208510759832,"d":"0.90"},1,5.0388102248324288E-4,0.5799148525724311,1148876.5625,286275.9479166667,1034702.1875,106637.56846940203,94600.94199212908,294044.8278201958,0.09281899548664702,0.3304536852661715,0.2841830541893928,0,36.61646295840575,0.13324403578474897,"n417"]
[97.9672976326281,13.4769356282552,"H2O4S",1,"Sulfate",8,"Nucleotide Metabolism","Purine metabolism__Cysteine metabolism__Sulfur metabolism",656649,{"v":1,"d":"1.00"},{"v":0.7930788246402772,"d":"0.79"},{"v":0.8169847221984451,"d":"0.82"},1,0.18853092789642364,0.033736386480465626,626719.4791666666,497037.9479166667,512020.2395833333,40032.39085519842,117712.69580965214,8298.293051858553,0.06387609159432622,0.2368283876574105,0.016206962948596436,0,1.087873717856057,7.8709409160025965,"n2563"]
[111.043340936242,10.656370181129084,"C4H5N3O",1,"Cytosine",10,"Nucleotide Metabolism","Pyrimidine metabolism",4198445,{"v":1,"d":"1.00"},{"v":0.2388464587102135,"d":"0.24"},{"v":0.9185191280863156,"d":"0.92"},1,0.013035899980698784,0.8303297665410817,2695190.3333333335,643736.6666666666,2475583.875,600276.7778000591,577498.3284139408,1493041.2663129126,0.22272147921280724,0.8971033627838623,0.6031067181324699,0,6.065495212258876,0.018624025481233188,"p2237"]
[90.0316676822844,8.769355536566833,"C3H6O3",6,"(R)-Lactate",10,"Carbohydrate Metabolism","Pyruvate metabolism",41945400,{"v":1,"d":"1.00"},{"v":0.19178664076587823,"d":"0.19"},{"v":0.8538287897767578,"d":"0.85"},1,3.8731543661640823E-4,0.15348560536024358,39463749.333333336,7568619.916666667,33695285.333333336,3666800.650038873,2938790.304831695,4298051.769002934,0.092915668480128,0.3882861521900788,0.12755647344974555,0,46.069340416376825,1.0424986582292666,"n1060"]
[191.043071460343,11.008788723415783,"C6H9NO6",4,"Nitrilotriacetic acid",7,0,"nitrilotriacetate degradation",2765907,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":1770.8203125,"d":"1770.82"},"NA","NA",0.09490098762094153,0,0,1770820.3125,"NA","NA",1018868.593863976,"NA","NA",0.575365318927002,"NA","NA","high","n2109"]
[175.030360491774,4.663494533962666,"C9H19O12P",1,"nonulose 9-phosphate",7,0,0,1377843,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":914.3775729166666,"d":"914.38"},"NA","NA",0.07995426299699514,0,0,914377.5729166666,"NA","NA",476912.1390990622,"NA","NA",0.5215702497796568,"NA","NA","high","n2348"]
[172.084865495977,8.122350056966134,"C7H12N2O3",2,"L-prolyl-L-glycine",7,0,0,3959817,{"v":1,"d":"1.00"},{"v":0.6298530441078402,"d":"0.63"},{"v":6.678310450594871,"d":"6.68"},1,0.001661566265099658,0.10750772634154133,387551.8020833333,244100.68229166666,2588191.25,20302.364841721057,24479.079973473934,1362401.1437570204,0.05238619645833963,0.10028271835891392,0.5263912177112183,0,20.346047402689702,2.608503097209346,"p2252"]
[418.16307553199,4.212263912624767,"C22H26O8",3,"Euparotin acetate",7,0,0,236757,{"v":1,"d":"1.00"},{"v":35.2695055901802,"d":"35.27"},{"v":2.366968262636474,"d":"2.37"},"NA",2.3257742425886975E-3,0.43505678985985197,6245.780598958333,220285.59375,14783.564453125,"NA",28118.22619305664,13111.22792467115,"NA",0.12764441702423693,0.8868786662542438,"NA","high","high","n2858"]
[169.988542620195,13.227210942021117,"C3H6O6S",7,"3-Sulfolactate",7,0,0,911042,{"v":1,"d":"1.00"},{"v":0.5860079450077579,"d":"0.59"},{"v":1.5150872336693446,"d":"1.52"},1,0.4494668481679579,0.6590074215229973,266892.5703125,156401.16666666666,404365.5260416667,205188.78143247642,6508.378202309902,439524.038896954,0.7688066445320091,0.04161336095517128,1.0869473547843058,0,0.2896763473635491,0.08032347406815996,"n2484"]
[263.046070193677,10.420463053385417,"C9H13NO6S",2,"Epinephrinesulfate",7,0,0,548637,{"v":1,"d":"1.00"},{"v":5.529954406942893,"d":"5.53"},{"v":1.4390654295669905,"d":"1.44"},1,0.0403703650627495,0.026552255797576446,73882.20572916667,408565.2291666667,106321.328125,9604.341765596757,121329.13590684919,1162.1708925156595,0.1299953306863066,0.2969639294913058,0.010930740924805952,0,7.561784008080025,11.243203786628495,"n2607"]
[148.067046005694,7.003288890697333,"C5H12N2OS",1,"L-methioninamide",7,0,0,570575,{"v":1,"d":"1.00"},{"v":3.6145610741409375,"d":"3.61"},{"v":1.2549648322913707,"d":"1.25"},1,0.1166610564455002,0.640140242727474,105497.09635416667,381325.6979166667,132395.14583333334,8882.107662828603,179586.83752887734,85229.19275410818,0.08419291117748189,0.47095393389438833,0.6437486224865042,0,2.353252547728603,0.0985311474836191,"p2782"]
[208.037219725063,11.118720273618333,"C10H8O5",1,"Fraxetin",7,0,0,393215,{"v":1,"d":"1.00"},{"v":3.586882465519939,"d":"3.59"},{"v":1.2346126263517294,"d":"1.23"},1,0.02492229938846754,0.425739179630373,84830.31510416667,304276.3697916667,104732.578125,34019.41017931718,77562.97187235336,13963.59561199128,0.4010289262458041,0.25490961366950554,0.13332619001630522,0,6.713275172513058,0.292907940582653,"n2726"]
[189.111321428913,13.426035224066833,"C7H15N3O3",1,"L-Homocitrulline",7,0,0,6777793,{"v":1,"d":"1.00"},{"v":0.7224935102483564,"d":"0.72"},{"v":1.188003674125059,"d":"1.19"},1,0.24248424423892656,0.7057795650984604,3381485.3333333335,2443101.2083333335,4017217,1005124.0122971563,376829.0086675664,2419567.2227539346,0.2972433452214164,0.15424207862622136,0.6022993586739115,0,0.7641971217160838,0.05887538090826597,"p1991"]
[188.127320718414,20.402277967664833,"C7H16N4O2",5,"Ngamma-Monomethyl-L-arginine",7,0,0,788254,{"v":1,"d":"1.00"},{"v":2.2622757924112182,"d":"2.26"},{"v":1.1374363340919473,"d":"1.14"},1,0.16886205786097194,0.37610790819768014,234995.4375,531624.4895833334,267292.3489583333,22588.986401490627,244049.6953124425,48415.072569049065,0.09612521265009934,0.45906405760900737,0.18113153166459028,0,1.4647584250794552,0.3654476506132901,"p2704"]
[121.089173827591,4.842158915201817,"C8H11N",6,"N,N-Dimethylaniline",7,0,0,970100,{"v":1,"d":"1.00"},{"v":2.3132643410209632,"d":"2.31"},{"v":1.1119179030909458,"d":"1.11"},1,0.170767067889605,0.8656764984855675,272041.6822916667,629304.3229166666,302488.0169270833,186595.12617495307,302352.2593581644,224415.6146530589,0.6859063824450881,0.480454763057781,0.7418991897029618,0,1.0111060216738204,0.01088257929349186,"p2643"]
[223.084575442245,7.551507342303234,"C11H13NO4",2,"Bendiocarb",7,0,0,2777848,{"v":1,"d":"1.00"},{"v":0.8017936580331301,"d":"0.80"},{"v":1.0522163489517409,"d":"1.05"},1,0.034495433604592264,0.6127414170636007,2388614.9166666665,1915176.2916666667,2513339.6666666665,181970.0672072072,186014.44961666924,338781.3917891359,0.07618225354681618,0.09712654152312614,0.13479331754567297,0,3.3101358661999964,0.10519095730851194,"n2089"]
[144.089947991305,5.775996670193134,"C6H12N2O2",3,"D-isoglutamine",7,0,0,38060576,{"v":1,"d":"1.00"},{"v":1.2122278801665938,"d":"1.21"},{"v":1.0473937555652681,"d":"1.05"},1,0.33360856738078615,0.26365960791555443,26586020,32228314.666666668,27846031.333333332,1394637.770300231,7745094.133653719,814510.0736671401,0.052457561165613766,0.2403195517283555,0.029250490452911462,0,0.5140435854734969,0.6086503226954398,"p1215"]
[125.095318293655,19.205269211989165,"C6H11N3",4,"4-methylhistamine",7,0,0,99445,{"v":1,"d":"1.00"},{"v":0.08789267187814995,"d":"0.09"},{"v":1.040739534584037,"d":"1.04"},1,0.015743436271032,0.8333014553163812,80309.09635416667,7058.5810546875,83580.8515625,19458.059808615195,6150.524797469673,15965.905210578456,0.2422896121605489,0.8713542778382066,0.19102348100197913,0,12.884384225169912,0.016896510031233814,"p3151"]
[174.136936422843,13.906572265625,"C8H18N2O2",1,"Ne,Ne dimethyllysine",7,0,0,532829,{"v":1,"d":"1.00"},{"v":0.8445350953708015,"d":"0.84"},{"v":1.0035717099865906,"d":"1.00"},1,0.16926670363839788,0.9602574551922382,476175.3958333333,402146.8333333333,477876.15625,23174.7191140676,63081.073049895975,49025.29094017245,0.048668451408562505,0.15686079765200847,0.1025899499252793,0,1.2134359871340876,9.8368984857755484E-4,"p2833"]
[323.13822094289,7.688727823893217,"C37H42O10",1,"Gniditrin",7,0,0,262679,{"v":1,"d":"1.00"},{"v":0.31286316095651445,"d":"0.31"},{"v":0.9917741926897617,"d":"0.99"},1,0.009492625672145046,0.9609262530791469,211328.04166666666,66116.75911458333,209589.69791666666,33506.55676890564,40456.855662135924,46611.33587600853,0.15855234593881498,0.6119001627412252,0.22239325853955524,0,7.641502183051796,9.1701317350760363E-4,"p2946"]
[102.079326920188,19.64498887803817,"C4H10N2O",2,"&gamma;-aminobutyramide",7,0,0,107218,{"v":1,"d":"1.00"},{"v":0.7172768447015658,"d":"0.72"},{"v":0.983294089670502,"d":"0.98"},1,0.02333942797610755,0.8601015997403705,95536.921875,68526.421875,93940.890625,8113.142928049491,2017.1375395179475,12112.546204915923,0.08492154414043906,0.029435909308053995,0.12893795368906663,0,10.43850254413382,0.01198528907496492,"p3144"]
[206.105592633222,9.24258613586425,"C11H14N2O2",2,"Phenylethylmalonamide",7,0,0,10638953,{"v":1,"d":"1.00"},{"v":0.8413799547015227,"d":"0.84"},{"v":0.9792579860131354,"d":"0.98"},1,0.01653788320941051,0.7808465624962297,9691569.333333334,8154292.166666667,9490546.666666666,159263.57463131283,435605.9380197636,1090288.9169492314,0.016433207992800427,0.05342044767545186,0.11488157165683797,0,10.985726275817624,0.0332841490027359,"p1796"]
[174.100455368464,7.2188000149197,"C7H14N2O3",5,"N5-Ethyl-L-glutamine",7,0,0,12043290,{"v":1,"d":"1.00"},{"v":0.9427339897544964,"d":"0.94"},{"v":0.9784416679879094,"d":"0.98"},1,0.5793045294198127,0.8050937685204592,10959799.666666666,10332175.666666666,10723524.666666666,708454.8180070086,1586447.492314304,1345276.7898326141,0.06464121968960035,0.15354437859902537,0.12545099038325652,0,0.1304895385214347,0.024149504712291405,"n1581"]
[143.094724644609,11.419748651413682,"C7H13NO2",2,"Stachydrine",7,0,"stachydrine degradation",93417632,{"v":1,"d":"1.00"},{"v":0.9398821834114395,"d":"0.94"},{"v":0.9713069138138789,"d":"0.97"},1,0.08655329759890697,0.5852518238444353,88462472,83144301.33333333,85924210.66666667,85751.07453554154,2904306.279103153,6820201.11456825,9.6934974342048163E-4,0.03493091207128575,0.07937461469418038,0,3.350127066253783,0.13848720688684432,"p937"]
[232.117082949127,12.669874290183733,"C8H16N4O4",1,"(3R)-hydroxy-N-acetyl-(L)-arginine",7,0,0,4965853,{"v":1,"d":"1.00"},{"v":0.8933008464068014,"d":"0.89"},{"v":0.9705098916205154,"d":"0.97"},1,0.003101797951093397,0.7417391768704842,4424822.666666667,3952697.8333333335,4294334.166666667,52531.684194703215,88622.27897455882,596729.78287257,0.011872042825679314,0.022420706745454187,0.1389574634187729,0,21.0017570640987,0.04745001499608541,"p2108"]
[176.032103350602,12.078685379028316,"C6H8O6",15,"D-Glucuronolactone",10,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism",1226774,{"v":1,"d":"1.00"},{"v":0.11366118367682353,"d":"0.11"},{"v":1.0318950502434738,"d":"1.03"},1,0.008391245824332875,0.8396111899746987,988727.0833333334,112379.890625,1020262.5833333334,209657.4846718872,99861.79035219601,136855.73600564117,0.21204788278385267,0.8886090722887817,0.13413775849597004,0,14.240752778466033,0.01586465356159715,"n2362"]
[136.038514584957,9.595640733506933,"C5H4N4O",3,"Hypoxanthine",10,"Nucleotide Metabolism","Purine metabolism",3393698,{"v":1,"d":"1.00"},{"v":0.07850447091092988,"d":"0.08"},{"v":0.36887104807507576,"d":"0.37"},1,"NA",0.27647507842115,1831210.0625,143758.17708333334,675480.375,1353496.0422534216,"NA",155252.97420559643,0.7391265862779309,"NA",0.22984083616877313,0,"low",0.719650600037183,"p2322"]
[197.035773138911,11.302196587456583,"C5H11NO5S",1,"Tauropine",7,0,0,235268448,{"v":1,"d":"1.00"},{"v":0.9411424053076011,"d":"0.94"},{"v":0.9565321479238382,"d":"0.96"},1,0.4158592160656476,0.5602223768341126,223690464,210524581.33333334,213967120,5429311.25983987,22319893.441880945,24111510.557331078,0.024271536491782993,0.10602036731540067,0.11268792400127214,0,0.32851095007801456,0.1547754779406113,"n291"]
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[125.047694487345,7.357172207302517,"C6H7NO2",4,"N-Ethylmaleimide",7,0,0,6539746,{"v":1,"d":"1.00"},{"v":0.03904462407100071,"d":"0.04"},{"v":0.6166292620458895,"d":"0.62"},1,0.02003010649433,0.09880565614871248,5208135.5,203349.69270833334,3211488.75,1246950.0726348269,27249.130715628493,374020.8810744228,0.23942350820842254,0.13400133706969608,0.11646339445356077,0,16.101469694658757,2.3522860848331266,"p2003"]
[102.068054784349,4.8623911200629335,"C5H10O2",5,"methylacetoin",7,0,0,61452244,{"v":1,"d":"1.00"},{"v":0.21922348470071873,"d":"0.22"},{"v":0.592344255764185,"d":"0.59"},1,2.5652547182156283E-3,0.02141860742971162,55540953.333333336,12175881.333333334,32899364.666666668,7757934.761132565,4720862.672621853,3795561.476651544,0.13967953907043545,0.38772246077150657,0.11536883812522897,0,22.802008894756003,6.872622346027521,"n865"]
[154.988920427325,6.953853691948783,"C8H13Cl3O6",1,"trichloroethanol glucoside",7,0,"trichloroethylene degradation",1576648,{"v":1,"d":"1.00"},{"v":0.7307508744994867,"d":"0.73"},{"v":0.5735214398282626,"d":"0.57"},1,0.043006824934165355,0.02266062788337613,1424267.0833333333,1040784.4166666666,816847.7083333334,145431.5607635783,171122.8058080922,223811.73439482067,0.10210975347630198,0.16441714832371276,0.27399444487819896,0,2.9159067428527012,5.178941283602329,"n2315"]
[146.094364535947,4.426294420030367,"C7H14O3",8,"ethyl-(2R)-methyl-(3S)-hydroxybutanoate",7,0,0,339103,{"v":1,"d":"1.00"},{"v":1.1741558842141608,"d":"1.17"},{"v":0.5397382188559173,"d":"0.54"},1,0.5114129626615507,0.05366467897446313,238221.41666666666,279709.078125,128577.203125,53177.56033186323,82580.7061655921,44416.37443726545,0.22322745400457583,0.29523784754918597,0.3454451750213045,0,0.17841298410057813,2.504204719814237,"n2761"]
[160.110021723194,4.561114451090484,"C8H16O3",14,"Ethyl (R)-3-hydroxyhexanoate",7,0,0,196505,{"v":1,"d":"1.00"},{"v":0.9245718631830595,"d":"0.92"},{"v":0.48095698434675016,"d":"0.48"},1,0.8164570899447948,0.043086331691005876,133301.82552083334,123247.1171875,64112.444010416664,22737.52201346944,63687.17913567329,31906.000285466547,0.17057172266493725,0.5167437631728443,0.4976569023056214,0,0.022107154356138182,3.118702724394932,"n2915"]
[243.18340959843,4.339948722643716,"C13H25NO3",1,"N-Undecanoylglycine",7,0,0,617573,{"v":1,"d":"1.00"},{"v":0.8463900689137589,"d":"0.85"},{"v":0.23233980871297705,"d":"0.23"},1,0.5932635474297094,"NA",513659.8229166667,434756.5729166667,119343.625,106831.62641001263,203235.0159174187,"NA",0.20798127796602928,0.4674685296969033,"NA",0,0.1180960141936737,"low","p2768"]
[242.152000648003,4.700025566948783,"C13H22O4",1,"2-isocapryloyl-3R-hydroxymethyl-&gamma;-butyrolactone",7,0,0,677969,{"v":1,"d":"1.00"},{"v":0.2573537277193048,"d":"0.26"},{"v":0.1466705442813782,"d":"0.15"},1,1.4525710464691538E-3,1.5884583321406046E-3,628097.6875,161643.28125,92123.4296875,43757.40185149215,13217.737857194908,8674.429328857055,0.06966655461773555,0.08177103158870025,0.0941609464419893,0,104.1340835928716,144.35917857407964,"n2550"]
[215.152237324184,4.709578348795566,"C11H21NO3",1,"N-Nonanoylglycine",7,0,0,526505,{"v":1,"d":"1.00"},{"v":0.1212931549703902,"d":"0.12"},{"v":0,"d":"0.00"},1,"NA","NA",498073.84375,60412.947916666664,0,35261.30035558248,"NA","NA",0.07079532643212101,"NA","NA",0,"low","low","p2840"]
[229.16778860483,4.5243933614094995,"C12H23NO3",1,"N-Decanoylglycine",7,0,0,667860,{"v":1,"d":"1.00"},{"v":0.08114094050880863,"d":"0.08"},{"v":0,"d":"0.00"},1,"NA","NA",510814.59375,41447.9765625,0,136161.30685659384,"NA","NA",0.2665571980960927,"NA","NA",0,"low","low","p2743"]
[243.104638317013,7.442826639811184,"C10H17N3O2S",1,"Biotin amide",7,0,0,218829,{"v":1,"d":"1.00"},{"v":6.675659829062839,"d":"6.68"},{"v":0,"d":"0.00"},1,0.07911192408014325,"NA",23294.607421875,155506.875,0,21559.568686244656,73434.32780148869,"NA",0.9255175799184733,0.4722256028969053,"NA",0,2.9842656190933714,"low","n2886"]
[144.126248220192,17.372633260091,"C7H16N2O",2,"1-(3-aminopropyl)-4-aminobutanal",7,"Amino Acid Metabolism","beta-alanine biosynthesis I",5034092,{"v":1,"d":"1.00"},{"v":0.47966759677096793,"d":"0.48"},{"v":0.9080003667880864,"d":"0.91"},1,0.03419171530970457,0.4595903953439985,4369462.166666667,2095889.4166666667,3967473.25,582279.6928371984,963568.8945232565,621207.1056480983,0.13326118195489545,0.45974223967203887,0.15657499534447983,0,4.078164326072286,0.2229057938669182,"p2098"]
[126.115683597107,12.858684576125366,"C7H14N2",2,"1-5-diazabicyclononane",7,"Amino Acid Metabolism","beta-alanine biosynthesis I",1959859,{"v":1,"d":"1.00"},{"v":0.057809655782374514,"d":"0.06"},{"v":0.6116146551882665,"d":"0.61"},1,0.023248771849554418,0.10681283545453141,1531707.8333333333,88547.50260416667,936814.9583333334,394153.4589052123,34813.423573574415,148101.1392317541,0.25732940076923655,0.39316098760233403,0.15809006668215198,0,13.302203859692188,1.9961404645997287,"p2463"]
[168.078674851471,4.380265299479166,"C9H12O3",3,"1,3,5-trimethoxybenzene",7,"Biosynthesis of Secondary Metabolites","1,3,5-trimethoxybenzene biosynthesis",224186,{"v":1,"d":"1.00"},{"v":6.995961774954246,"d":"7.00"},{"v":2.340760745130674,"d":"2.34"},"NA",0.0214016743430934,0.46816668635748326,25807.4140625,180547.68229166666,60408.981770833336,"NA",55497.798043823095,59316.97039926628,"NA",0.30738582373031464,0.9819230296628787,"NA","high","high","p2998"]
[240.14725772945,9.29873779296875,"C12H20N2O3",2,"Slaframine",7,"Biosynthesis of Secondary Metabolites","Alkaloid biosynthesis II",24455168,{"v":1,"d":"1.00"},{"v":0.8754161287992607,"d":"0.88"},{"v":0.9486217029789732,"d":"0.95"},1,0.041388822773001425,0.19166936567693393,23730032.666666668,20773653.333333332,22510824,1118917.843304581,184479.51140811003,391915.9952387756,0.04715197231381452,0.00888045585665449,0.017410113252130426,0,6.796354551377627,1.057552580933596,"p1432"]
[236.177802887673,3.9136155192057163,"C15H24O2",10,"Farnesoic acid",7,"Biosynthesis of Secondary Metabolites","Insect hormone biosynthesis",257835,{"v":1,"d":"1.00"},{"v":0.779278439688852,"d":"0.78"},{"v":0.3914398742388969,"d":"0.39"},1,0.5217521828519092,0.15780776227239487,166290.81770833334,129586.84895833333,65092.856770833336,82109.27346815848,16033.245854754306,24822.677152138585,0.49376913650262083,0.12372587175037764,0.3813425678877421,0,0.19248203354122204,1.391803584566813,"n2820"]
[503.638850792403,12.304033406575517,"C34H55N7O24P2",2,"UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine",7,"Glycan Biosynthesis and Metabolism","Peptidoglycan biosynthesis",1014139,{"v":1,"d":"1.00"},{"v":1.0463523295720565,"d":"1.05"},{"v":0.66190823525913,"d":"0.66"},1,0.8243499662900313,0.07125914150983977,766378.6875,801902.125,507272.3645833333,137170.14943408617,216908.68033758577,42036.50781617345,0.17898481739040553,0.2704927117353452,0.08286772698666853,0,0.019159100026257033,3.2617697502348477,"n2453"]
[142.099442241041,4.289150017632367,"C8H14O2",16,"[FA (8:1)] 2Z-octenoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",792133,{"v":1,"d":"1.00"},{"v":0.7263111041626861,"d":"0.73"},{"v":1.6353797452321142,"d":"1.64"},1,0.4998627796992665,0.16354689637628922,469997.2604166667,341364.2291666667,768624,242472.13441439607,172565.7893119089,38673.83954727181,0.5159011654651715,0.5055180788367134,0.05031568042016878,0,0.18681428767323272,1.4791888138201232,"p2697"]
[210.125586499201,4.3009357089088,"C12H18O3",5,"(+)-7-Isojasmonic acid",7,"Lipids: Fatty Acyls","alpha-Linolenic acid metabolism",310773,{"v":1,"d":"1.00"},{"v":1.1653429724195101,"d":"1.17"},{"v":1.107464260606079,"d":"1.11"},1,0.824867591670829,0.7505561083874204,148490.4765625,173042.33333333334,164447.89583333334,75746.05132993057,158367.10558875816,6345.532429055059,0.5101071333557804,0.9151928463868657,0.038586887335343024,0,0.019560043103597224,0.04407253826829543,"p2917"]
[326.318690483123,3.551827748616533,"C21H42O2",5,"[FA (21:0)] heneicosanoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",1571973,{"v":1,"d":"1.00"},{"v":1.047364012796226,"d":"1.05"},{"v":1.0358595713277705,"d":"1.04"},1,0.6923723469512042,0.8693531492425106,1152169.1458333333,1206740.5,1193485.4375,132258.79056389068,176877.4963945739,370458.2821980063,0.11479112337124027,0.1465745919645308,0.310400337162058,0,0.06105273837625738,0.011032229752495936,"n2318"]
[242.224735005215,3.6389044528537164,"C15H30O2",9,"[FA methyl(14:0)] 12-methyl-tetradecanoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",133432560,{"v":1,"d":"1.00"},{"v":0.5900032714500486,"d":"0.59"},{"v":0.9658300438194645,"d":"0.97"},1,0.004645597246302207,0.6919114686429093,122897592,72509981.33333333,118698186.66666667,9363112.799228257,4152402.298123461,14050304.251544876,0.07618629988477119,0.05726663035582073,0.11836999912224053,0,24.200776055079427,0.06186007889436234,"n439"]
[308.235049335536,3.8278740776909665,"C19H32O3",3,"[FA methyl(18:2)] methyl 9,10-epoxy-12,15-octadecadienoate",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",6873915,{"v":1,"d":"1.00"},{"v":0.7884262417661656,"d":"0.79"},{"v":0.9097821702978198,"d":"0.91"},1,0.002284385532553704,0.2865350491292754,6585656.833333333,5192304.666666667,5991513.166666667,255765.46255326565,232090.54982072394,718659.0550978162,0.03883674309579988,0.04469894675300716,0.11994616970818353,0,16.27597071875117,0.6066587023328597,"p1930"]
[102.068048175777,7.0925988430447,"C5H10O2",5,"Pentanoate",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",59650380,{"v":1,"d":"1.00"},{"v":0.1085580359301306,"d":"0.11"},{"v":0.7807103779195481,"d":"0.78"},1,0.015588379272051752,0.22917628606914137,47625692,5170151.583333333,37181872,10616836.36361567,2694479.844532363,5833366.582358424,0.22292245881940506,0.5211607050784304,0.15688738271054303,0,15.023432506136963,0.7432832035379918,"n870"]
[116.08373832619,4.639411112467433,"C6H12O2",16,"Hexanoic acid",7,"Lipids: Fatty Acyls","OxidationofVeryLongChainFattyAcids",9652534,{"v":1,"d":"1.00"},{"v":1.0811257015003806,"d":"1.08"},{"v":0.7578582029080029,"d":"0.76"},1,0.5277296212658942,0.013678590335934908,7519181,8129179.833333333,5698473,571459.6738622508,1346910.2559482493,407601.444286266,0.07600025506265254,0.1656883330868515,0.07152818733830378,0,0.17381827054628818,6.728117177182378,"n1637"]
[201.17296302994,7.885265570746516,"C11H23NO2",2,"[FA amino(11:0)] 11-amino-undecanoic acid",7,"Lipids: Fatty Acyls","Amino Fatty Acids",3406742,{"v":1,"d":"1.00"},{"v":7.403759462846953,"d":"7.40"},{"v":0.6392957621629429,"d":"0.64"},1,0.09649521698735987,0.0625731178246111,293076,2169864.2083333335,187362.24479166666,54667.14717515912,1092749.5327608122,22602.922422967295,0.18652891118740234,0.5036027271034393,0.1206375513279109,0,2.942413574717487,3.1935282923181276,"p2320"]
[144.115031727308,4.313978915744349,"C8H16O2",11,"[FA (8:0)] octanoic acid",7,"Lipids: Fatty Acyls","Fatty acid biosynthesis",15410606,{"v":1,"d":"1.00"},{"v":1.028813429840183,"d":"1.03"},{"v":0.6244360862552752,"d":"0.62"},1,0.7862629492396058,0.024971066768569306,13508862.666666666,13898099.333333334,8435421.333333334,1739311.822801577,1539648.2683396596,676299.0276366868,0.1287533869963277,0.11078121053912404,0.08017371046591706,0,0.028078757809581557,7.391003990705479,"n1449"]
[240.209083470474,3.6610138787163504,"C15H28O2",5,"[FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",912115,{"v":1,"d":"1.00"},{"v":13.302337371826583,"d":"13.30"},{"v":0.5538096698880032,"d":"0.55"},1,0.00085031622354279,"NA",60960.450520833336,810916.4791666666,33760.486979166664,55921.050015563545,93830.41114159813,"NA",0.9173332798197158,0.11570909403397793,"NA",0,47.13933759955002,"NA","n2483"]
[200.141389676736,4.054491119384751,"C11H20O3",9,"[FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",112793,{"v":1,"d":"1.00"},{"v":1.263457144544377,"d":"1.26"},{"v":0.44961029512950895,"d":"0.45"},1,0.3508704844465499,0.11582475883661458,83103.92057291667,104998.2421875,37364.378255208336,31435.58590019381,2810.885800153814,10921.229435023442,0.378268385937481,0.0267707891255388,0.2922898746080727,0,0.4812395295356296,1.8890868635207,"n3038"]
[156.115119355463,4.07255414326985,"C9H16O2",13,"[FA hydroxy(9:1)] 4-hydroxy-2-nonenal",7,"Lipids: Fatty Acyls","Fatty aldehydes",1429309,{"v":1,"d":"1.00"},{"v":45.0151780169553,"d":"45.02"},{"v":0.32295155007098103,"d":"0.32"},1,5.5055195134107076E-3,"NA",27456.529947916668,1235960.5833333333,8867.12890625,24746.28745793559,167445.64497772217,"NA",0.901289693376321,0.13547814326418758,"NA",0,50.975933550110625,"low","n2344"]
[355.345145803392,4.660720952351883,"C22H45NO2",1,"[FA (20:0)] N-eicosanoyl-ethanolamine",7,"Lipids: Fatty Acyls","Fatty amides",527577,{"v":1,"d":"1.00"},{"v":0.7983522278196554,"d":"0.80"},{"v":0.31406698416974055,"d":"0.31"},1,0.6693758916957966,0.002264047403187523,403804.0520833333,322377.8645833333,126821.52083333333,51407.46225170517,282634.98662453366,43007.22956194777,0.12730794053818997,0.8767195818169262,0.33911617901560365,0,0.08034174969775222,17.07777448594976,"p2838"]
[172.073556531043,9.640617879231767,"C8H12O4",4,"[FA dioxo(8:0)] 4,7-dioxo-octanoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",391973,{"v":1,"d":"1.00"},{"v":0.27954968408328856,"d":"0.28"},{"v":0.10108011372290197,"d":"0.10"},1,0.016908966665351244,0.006028845166876988,322128.0208333333,90050.78645833333,32560.736979166668,62295.1327753962,18209.569719161835,30614.69081051184,0.19338625871242432,0.20221444404139033,0.9402333500651423,0,12.786411408209615,17.40352974267903,"n2728"]
[280.240298444884,3.6098122321234665,"C18H32O2",84,"Linoleate",7,"Lipids: Fatty Acyls","Linoleic acid metabolism__Biosynthesis of unsaturated fatty acids",16923008,{"v":1,"d":"1.00"},{"v":0.02312776084460639,"d":"0.02"},{"v":0.012570508297548652,"d":"0.01"},1,3.1678008655795553E-5,7.7319066126658842E-6,16716804.666666666,386622.2604166667,210138.73177083334,295879.7130208702,87492.72872147844,130936.89486167602,0.017699537616232053,0.22630028759126972,0.6230973878935805,0,2801.212895457762,2602.6545723194367,"n1392"]
[338.318846040508,3.567916615804033,"C22H42O2",9,"[FA (22:0)] 13Z-docosenoic acid",7,"Lipids: Fatty Acyls","Biosynthesis of unsaturated fatty acids",943276,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",900848.0416666666,0,0,43528.94822711701,"NA","NA",0.04831996764580154,"NA","NA",0,"low","low","n2478"]
[296.235253334305,3.6543783315022664,"C18H32O3",33,"[FA hydroxy(18:2)] 9S-hydroxy-10E,12Z-octadecadienoic acid",7,"Lipids: Fatty Acyls","Linoleic acid metabolism",2002186,{"v":1,"d":"1.00"},{"v":0.011559266367420985,"d":"0.01"},{"v":0,"d":"0.00"},1,"NA","NA",1935134.2083333333,22368.731770833332,0,98972.68008271213,"NA","NA",0.051145124537875855,"NA","NA",0,"low","low","n2197"]
[243.219761291685,4.14808788877545,"C14H29NO2",2,"[FA amino(14:0)] 2-amino-tetradecanoic acid",7,"Lipids: Fatty Acyls","Amino Fatty Acids",1063293,{"v":1,"d":"1.00"},{"v":0.6608074284965911,"d":"0.66"},{"v":0,"d":"0.00"},1,0.496532815803604,"NA",752265.2708333334,497102.4791666667,0,78324.35891410813,535002.7555985925,"NA",0.10411800458014382,1.0762423806364054,"NA",0,0.22269619401702417,"low","p2596"]
[722.510389790214,3.4334569295247332,"C38H75O10P",4,"[PG (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",7,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",254721168,{"v":1,"d":"1.00"},{"v":0.8072869170632967,"d":"0.81"},{"v":0.8837824321841137,"d":"0.88"},1,0.09350357100904366,0.2507518301699382,224065493.33333334,180885141.33333334,198025146.66666666,26606849.921421964,20163982.67149642,19772523.287879877,0.11874586097842388,0.11147395813091378,0.09984854762492729,0,1.672969910383771,0.6170841397021034,"n253"]
[314.115877759661,4.154340729890033,"C18H18O5",17,"[Fv Hydroxy,methox] 2'-Hydroxy-3,4,5-methoxychalcone",7,"Lipids: Polyketides","Flavonoids",185829,{"v":1,"d":"1.00"},{"v":0.3260404647809914,"d":"0.33"},{"v":0.6522675697587565,"d":"0.65"},1,0.02967779469016073,0.09158196289036702,151025.88020833334,49240.548177083336,98509.28385416667,32459.512355690447,5152.255350070202,13361.128275156152,0.2149268212237136,0.10463440275971732,0.13563318859302634,0,9.591356244627095,2.2383767947954785,"n2923"]
[402.168119870642,4.1329857235863,"C22H26O7",1,"[Fv] Antiarone K",7,"Lipids: Polyketides","Flavonoids",126312,{"v":1,"d":"1.00"},{"v":3.1304857781296582,"d":"3.13"},{"v":0.3683815667523696,"d":"0.37"},1,0.05050543457829588,0.34849358153196175,38843.90234375,121600.28385416667,14309.377604166666,34829.90884963208,6065.029364517778,12457.060961017567,0.8966634850794342,0.049876769792671485,0.870552256402142,0,5.479302027478107,0.43991997386262477,"n3008"]
[150.104477522286,4.2108931435479,"C10H14O",26,"[PR] Perillyl aldehyde",7,"Lipids: Prenols","Limonene and pinene degradation",263265,{"v":1,"d":"1.00"},{"v":0.2417164726450242,"d":"0.24"},{"v":1.8814658000657074,"d":"1.88"},1,"NA",0.27895470402623973,127022.8515625,30703.515625,238989.15104166666,131874.3816708371,"NA",8630.223703810387,1.0381941520652287,"NA",0.03611136181786657,0,"low",0.7177906085220903,"p2945"]
[108.093917828242,4.00303094046455,"C16H24",1,"[PR] (+)-3-longipinen-5-one",7,"Lipids: Prenols","Isoprenoids",283426,{"v":1,"d":"1.00"},{"v":1.716846201597982,"d":"1.72"},{"v":1.6198324297660711,"d":"1.62"},1,0.30447350520115046,0.35444371082717596,134643.79166666666,231162.68229166666,218100.38020833334,118400.27498292625,69209.68108746134,56615.80141613116,0.8793593341165409,0.29939815718238155,0.25958598220714124,0,0.4952996892480879,0.4043783470775717,"p2935"]
[182.09440858343,4.413513370090049,"C10H14O3",8,"[PR] Iridotrial",7,"Lipids: Prenols","Isoprenoids",472098,{"v":1,"d":"1.00"},{"v":1.3814269081276924,"d":"1.38"},{"v":1.4133848390390842,"d":"1.41"},1,0.2811610141412616,0.094053832856332,251776.3125,347810.5729166667,355856.8229166667,60298.687963423814,112273.7322548943,7109.880193887197,0.23949309355074383,0.32280137809897574,0.01997960903380561,0,0.567846555984829,2.9385067279281514,"p2860"]
[206.167137627074,3.9315277777777666,"C14H22O",5,"[PR] (+)-15-nor-4-thujopsen-3-one",7,"Lipids: Prenols","Isoprenoids",5265033,{"v":1,"d":"1.00"},{"v":1.2804262146103689,"d":"1.28"},{"v":0.9163162114843649,"d":"0.92"},1,0.00480429904097892,0.590683439342824,3963793.4166666665,5075345,3632088.1666666665,250760.6654641424,169998.4465524612,891689.5757584766,0.06326279881533746,0.033494953850912834,0.24550328484366638,0,13.46199350753227,0.1282395104808025,"n1888"]
[198.162083947397,3.76351674397785,"C12H22O2",17,"[PR] Citronellyl acetate",7,"Lipids: Prenols","Isoprenoids",571047,{"v":0,"d":"0.00"},{"v":556.1435833333334,"d":"556.14"},{"v":0,"d":"0.00"},"NA",3.6140698154905426E-4,"NA",0,556143.5833333334,0,"NA",18317.389052602633,"NA","NA",0.03293643872112037,"NA","NA","high","NA","n2599"]
[315.277705373054,4.167405531141483,"C18H37NO3",3,"[SP hydrox] 6-hydroxysphing-4E-enine",7,"Lipids: Sphingolipids","Sphingoid bases",238442,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",214698.359375,0,0,32085.7923808503,"NA","NA",0.1494459132070408,"NA","NA",0,"low","low","n2852"]
[287.245810773262,4.0608015349417,"C16H33NO3",1,"[SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol",7,"Lipids: Sphingolipids","Sphingoid bases",27686982,{"v":1,"d":"1.00"},{"v":0.026761159860523846,"d":"0.03"},{"v":0,"d":"0.00"},1,0.010993738914664914,"NA",22902840,612906.5625,0,4275488.518156961,565228.0980891662,"NA",0.18667940387117757,0.9222092447234422,"NA",0,26.712915903692256,"low","p1341"]
[346.287104861076,3.7745869954426996,"C23H38O2",5,"[ST (2:0)] 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol",7,"Lipids: Sterol lipids","Bile acids and derivatives",3838849,{"v":1,"d":"1.00"},{"v":0.6531579671439869,"d":"0.65"},{"v":1.1139940807760405,"d":"1.11"},1,0.05067619132379072,0.2663906764276831,3136503.5,2048632.25,3494046.3333333335,362555.4744457219,534383.7757460251,311705.3796357941,0.11559224290542698,0.26084904977261053,0.08921043108733649,0,2.83795780644331,0.5592000097273062,"p2255"]
[241.142830957124,5.7276018495912835,"C30H42O3S",2,"[ST (3:0/3:0)] (7E,16Z)-(1S,3R)-23-thia-24,24b-clycobenzyl-19-nor-24a,24b-dihomo-9,10-seco-5,7,16-cholestatriene-1,3,25-triol",7,"Lipids: Sterol lipids","Secosteroids",273140,{"v":1,"d":"1.00"},{"v":0.5162422528231962,"d":"0.52"},{"v":0.7778222695981992,"d":"0.78"},1,0.012649337647052719,0.16662478719626883,238170.59895833334,122953.7265625,185254.39583333334,34720.30518608556,29745.883027904925,41282.747619507514,0.14577914040582185,0.24192746213986818,0.22284355215326768,0,6.350676350220929,0.9623198794501642,"n2810"]
[186.100475304257,7.164229939778633,"C8H14N2O3",1,"Ala-Pro",7,"Peptide(di-)","Nonpolar peptide",1690911,{"v":1,"d":"1.00"},{"v":0.19959404026449537,"d":"0.20"},{"v":5.285750884026086,"d":"5.29"},1,"NA",0.10227960911318175,206147.29166666666,41145.770833333336,1089643.2291666667,33865.19920543744,"NA",532826.3764924916,0.1642767117222008,"NA",0.48899159122016894,0,"low",2.7383367237016043,"p2500"]
[262.079986152022,11.258764761465565,"C9H14N2O7",2,"Glu-Asp",7,"Peptide(di-)","Acidic peptide",3394114,{"v":1,"d":"1.00"},{"v":0.9934621164784153,"d":"0.99"},{"v":1.0323511585992,"d":"1.03"},1,0.8999959283326204,0.7225740421308471,2885362.9166666665,2866498.75,2978707.75,193815.87604965823,146604.16456652927,366963.3423133876,0.06717209642160551,0.051143983428051126,0.12319548378433151,0,0.006025611276627847,0.05059179846301928,"n1993"]
[250.098823683711,7.810111095287167,"C9H18N2O4S",1,"Met-Thr",7,"Peptide(di-)","Hydrophobic peptide",79739,{"v":1,"d":"1.00"},{"v":0.9352049432189015,"d":"0.94"},{"v":1.0304088028386285,"d":"1.03"},1,0.6784315831610146,0.8479022529321352,64887.923177083336,60683.506510416664,66861.08723958333,5795.533879557728,14582.516268125635,15063.528978862569,0.08931606369557155,0.24030444360729986,0.22529590230690427,0,0.07178875706486824,0.014945890756350054,"n3096"]
[230.163098292385,5.502164826569734,"C11H22N2O3",2,"Ile-Val",7,"Peptide(di-)","Hydrophobic peptide",440712,{"v":1,"d":"1.00"},{"v":0.9061431520851256,"d":"0.91"},{"v":0.9681664982551902,"d":"0.97"},1,0.34037860291762134,0.7428378279528489,394876.5104166667,357814.6458333333,382306.2083333333,10671.396891392285,51797.231704713915,57370.32333998236,0.027024643426199285,0.14475995409321668,0.15006380249509602,0,0.4911206120978204,0.04640284757077736,"n2673"]
[174.100512833112,8.82620900472005,"C7H14N2O3",5,"Val-Gly",7,"Peptide(di-)","Hydrophobic peptide",5246088,{"v":1,"d":"1.00"},{"v":1.1668911954941883,"d":"1.17"},{"v":0.938803857885163,"d":"0.94"},1,0.18707144528962047,0.38513312734062355,3921483.5833333335,4575944.666666667,3681503.9166666665,346900.09298358444,584998.9869199194,236583.57885537943,0.08846144210776294,0.12784223357885577,0.06426275354056628,0,0.9259686931408186,0.32663922702579695,"p2083"]
[264.077859567742,10.380466602466717,"C9H16N2O5S",{"$f":"COUNTIF(DBform,$C258)","v":2},"Met-Asp",7,{"$f":"HYPERLINK(colGlink&MID($E258,IFERROR(FIND(\"]\",$E258),0)+1,256),INDEX(DB,MATCH($E258,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Peptide(di-)"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E258,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E258,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Hydrophobic peptide"},414277984,{"v":1,"d":"1.00"},{"v":0.9364816120403118,"d":"0.94"},{"v":0.9254383712669696,"d":"0.93"},1,0.2124257095955713,0.20648700592833724,399861365.3333333,374462816,370047050.6666667,24591930.677957598,13769910.224606695,23881822.369193185,0.061501142170755155,0.03677243677141683,0.06453725904900023,0,0.8120692883180148,0.7564377155166552,"p366"]
[243.158232159168,14.772622228551784,"C11H21N3O3",1,"Lys-Pro",7,"Peptide(di-)","Basic peptide",157686,{"v":1,"d":"1.00"},{"v":0.9105241005230137,"d":"0.91"},{"v":0.9086848976343872,"d":"0.91"},1,0.5686604277151006,0.718140713069997,121923.57291666667,111014.3515625,110790.109375,26138.36656202489,14052.80254307867,41579.32740378487,0.21438320692824642,0.12658545805374613,0.37529818896602085,0,0.1351331023828376,0.051389386723200474,"p3065"]
[202.131865060803,11.54810926649305,"C9H18N2O3",3,"Leu-Ala",7,"Peptide(di-)","Hydrophobic peptide",110362232,{"v":1,"d":"1.00"},{"v":1.1442499594182187,"d":"1.14"},{"v":0.8594536814300623,"d":"0.86"},1,0.042107250491748134,0.05465360507760904,90664658.66666667,103743032,77922074.66666667,3175636.0761003457,5924290.987068073,6363386.544262575,0.03502617362489321,0.05710543515894227,0.08166346406308776,0,3.7856728859369664,3.2103982911212876,"p847"]
[245.137461722132,8.472435223614717,"C10H19N3O4",6,"Leu-Asn",7,"Peptide(di-)","Hydrophobic peptide",4839352,{"v":1,"d":"1.00"},{"v":0.7169764424462924,"d":"0.72"},{"v":0.8577261183516319,"d":"0.86"},1,0.0645176573788018,0.23669890229781798,4535969,3252182.9166666665,3890619.0833333335,402702.94058430963,694555.7900036875,661704.5004111688,0.08877991462999629,0.213566028664702,0.1700769173846353,0,2.556879434631016,0.6941014912154325,"p2122"]
[262.131483419527,8.101420423719617,"C14H18N2O3",4,"Phe-Pro",7,"Peptide(di-)","Hydrophobic peptide",4728169,{"v":1,"d":"1.00"},{"v":0.7036207362716618,"d":"0.70"},{"v":0.8190600031571681,"d":"0.82"},1,0.06080531275614463,0.04918932726928591,4686689.5,3297651.9166666665,3838679.9166666665,57109.706591787006,628313.2683180593,350474.89013607596,0.012185511029008217,0.19053353240301088,0.09130088930165667,0,4.847326547733094,5.703041380717143,"p2141"]
[244.178628786038,4.82216486047815,"C12H24N2O3",4,"Leucyl-leucine",7,"Peptide(di-)","Hydrophobic peptide",17789504,{"v":1,"d":"1.00"},{"v":1.2024446834671434,"d":"1.20"},{"v":0.809087081767027,"d":"0.81"},1,0.16885460653031967,0.11610792889557597,12791594.666666666,15381185,10349514,1616815.407805215,2085714.8515861414,1330833.5255496835,0.12639670423723154,0.1356017011424114,0.12858898742005503,0,0.9629079066092833,1.3599709181613397,"p1579"]
[204.111068005263,16.327521769205717,"C8H16N2O4",5,"Val-Ser",7,"Peptide(di-)","Hydrophobic peptide",3498440,{"v":1,"d":"1.00"},{"v":0.7204493321361218,"d":"0.72"},{"v":0.7990256420848544,"d":"0.80"},1,0.05625303174296095,0.1998266835552745,3074366.5,2214925.2916666665,2456497.6666666665,436012.910221776,225188.2326844975,537300.6537205417,0.14182203397733353,0.10166854545014921,0.21872630331036685,0,3.0672219845596245,0.7973318565365566,"p2291"]
[275.148719624742,13.789006551106768,"C11H21N3O5",6,"L-a-glutamyl-L-Lysine",7,"Peptide(di-)","Basic peptide",1865765,{"v":1,"d":"1.00"},{"v":0.36510238877283785,"d":"0.37"},{"v":0.2505742773316086,"d":"0.25"},1,"NA","NA",1407366.625,513832.9166666667,352649.875,402089.8525630846,"NA","NA",0.28570370038658877,"NA","NA",0,"low","low","p2486"]
[414.148693321274,10.801742440682865,"C15H22N6O8",1,"Asp-Gly-Ser-His",7,"Peptide(tetra-)","Basic peptide",436575,{"v":1,"d":"1.00"},{"v":1.1576629374759768,"d":"1.16"},{"v":1.3541017155896886,"d":"1.35"},1,0.504053875231405,0.20693589054997377,266251.078125,308229.0052083333,360531.0416666667,18327.81795323715,89531.27207308353,89786.87757693749,0.06883659620199764,0.2904699770632195,0.2490406295165869,0,0.21099108100716316,1.0584833381006489,"n2676"]
[254.087989341305,8.147838889227966,"C18H32N6O7S2",2,"Asn-Met-Met-Asn",7,"Peptide(tetra-)","Hydrophobic peptide",151298,{"v":1,"d":"1.00"},{"v":0.8600403700594068,"d":"0.86"},{"v":1.110195717342613,"d":"1.11"},1,0.23336985043895975,0.2848358294834469,131275.09375,112901.88020833333,145741.046875,17432.946490456263,14279.635012370096,5599.121488337443,0.13279705991797291,0.12647827464007202,0.038418287835819714,0,0.6647589720156483,0.6241877424318362,"n2969"]
[524.175654340537,13.319542665834767,"C22H28N4O11",1,"Glu-Phe-Asp-Asp",7,"Peptide(tetra-)","Hydrophobic peptide",852215,{"v":1,"d":"1.00"},{"v":0.6182502566766384,"d":"0.62"},{"v":1.0685197646429245,"d":"1.07"},1,0.035762940334102544,0.7947921949442254,572004.96875,353642.21875,611198.6145833334,94342.47935345783,66057.09021511242,217275.84862823907,0.1649329717530672,0.1867907357006209,0.3554913958310597,0,3.594853552850329,0.027377670613060772,"p2664"]
[253.142394258754,17.1048889160155,"C24H38N6O6",1,"Asn-Lys-Phe-Val",7,"Peptide(tetra-)","Basic peptide",3596376,{"v":1,"d":"1.00"},{"v":0.7911830723578349,"d":"0.79"},{"v":1.0544864514607262,"d":"1.05"},1,0.25369844626122023,0.5708291170870474,3073670.8333333335,2431836.3333333335,3241144.25,201399.42439859154,709061.0682415841,408751.8421702372,0.06552407050698332,0.2915743376815452,0.12611343730543226,0,0.758198582680562,0.1350769252609769,"p2283"]
[269.14854752513,20.365684904875497,"C22H38N10O6",3,"Arg-Leu-Asn-His",7,"Peptide(tetra-)","Basic peptide",1003518,{"v":1,"d":"1.00"},{"v":0.14279152507957177,"d":"0.14"},{"v":0.9393219683799591,"d":"0.94"},1,0.015621195304815247,0.6480677890771338,827063.8125,118097.703125,776879.2083333334,161293.64315968147,20489.920143036616,40200.00937258635,0.19501958702815506,0.17349973454902123,0.051745508106503274,0,19.013576353520133,0.09114518148449292,"p2605"]
[244.130224248168,21.894610821759166,"C20H36N6O8",6,"Asn-Leu-Lys-Asp",7,"Peptide(tetra-)","Basic peptide",63454,{"v":1,"d":"1.00"},{"v":0.28654053647054506,"d":"0.29"},{"v":0.9129071099637829,"d":"0.91"},1,0.00370835074527491,0.43825098929976136,57880.041666666664,16584.978190104168,52839.1015625,8776.67253030342,6549.763616623983,4189.260985248329,0.15163555998885778,0.3949214488887335,0.07928335004510097,0,14.219052985158818,0.2686731565107376,"p3186"]
[229.142780330368,17.9189817075375,"C20H38N6O6",4,"Ala-Leu-Lys-Gln",7,"Peptide(tetra-)","Basic peptide",122879,{"v":1,"d":"1.00"},{"v":0.4807691509754944,"d":"0.48"},{"v":0.8792032964445754,"d":"0.88"},1,0.01562187275395557,0.35455958516369357,111716.32291666667,53709.76171875,98221.359375,17963.47799720142,9337.927301067903,12760.94372658346,0.16079546415612908,0.17385903422855897,0.12992025164163495,0,8.209068510357978,0.37508435356135794,"n3015"]
[259.135257242386,16.893462908709335,"C21H38N6O9",1,"Glu-Lys-Lys-Asp",7,"Peptide(tetra-)","Basic peptide",1275490,{"v":1,"d":"1.00"},{"v":0.762880291035235,"d":"0.76"},{"v":0.8638052445964158,"d":"0.86"},1,0.15414089415908722,0.3218707026927764,1058336.9166666667,807384.375,914196.9791666666,190798.7407574847,153996.2693299008,73807.59040245689,0.18028166432899606,0.19073476537107967,0.08073488764941661,0,1.0475418292112493,0.4964269483842078,"p2554"]
[234.111541618605,7.2934277428521,"C21H32N4O8",4,"Ile-Ser-Ser-Tyr",7,"Peptide(tetra-)","Hydrophobic peptide",320759744,{"v":1,"d":"1.00"},{"v":0.21152290792901327,"d":"0.21"},{"v":0.7971175528204176,"d":"0.80"},1,0.010458004178155114,0.1309495476220629,273495754.6666667,57850617.333333336,218008266.66666666,40964909.12909516,6259954.888386098,25569941.045851942,0.14978261428234121,0.10820895570251991,0.11728885989882315,0,27.078863560985013,1.3202971967586083,"p418"]
[220.114065653395,8.018064626057933,"C20H32N4O7",3,"Asp-Leu-Pro-Pro",7,"Peptide(tetra-)","Hydrophobic peptide",334932,{"v":1,"d":"1.00"},{"v":0.056509317204892835,"d":"0.06"},{"v":0.7188011133567908,"d":"0.72"},1,0.002142633058320594,0.08159510240868277,302136.2239583333,17073.51171875,217175.85416666666,39327.21699115776,17157.026834880817,48785.4598831589,0.13016385945361272,1.0048915019655331,0.22463574539791895,0,44.13961645846901,1.8382749741443916,"n2765"]
[194.115575202404,4.980314500596783,"C17H32N4O6",10,"Ala-Leu-Val-Ser",7,"Peptide(tetra-)","Hydrophobic peptide",2506525,{"v":1,"d":"1.00"},{"v":5.6006443094114,"d":"5.60"},{"v":0.700129054063793,"d":"0.70"},1,0.009952709005669195,0.22513631083615648,398928.4166666667,2234256.1666666665,279301.375,121215.7646415236,395480.4444660735,59339.01152959636,0.30385342226148826,0.17700765488144496,0.2124551357099347,0,19.6871213719186,0.7856775353730427,"p2410"]
[359.187568537304,4.665194532606334,"C16H29N3O4S",2,"Leu-Met-Pro",7,"Peptide(tri-)","Hydrophobic peptide",3629853,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":1.0350851169736512,"d":"1.04"},1,"NA",0.8984645164399807,2543553.5833333335,0,2632794.4583333335,730061.3316908871,"NA",869389.8115045831,0.28702416040087503,"NA",0.3302156037106453,0,"low",0.006179205124361808,"p2276"]
[349.163726992161,6.875553724500866,"C17H23N3O5",2,"Ala-Pro-Tyr",7,"Peptide(tri-)","Hydrophobic peptide",583192,{"v":1,"d":"1.00"},{"v":0.8124669761023093,"d":"0.81"},{"v":0.9842896289379306,"d":"0.98"},1,0.5767397145447888,0.9615559470143462,389573.46875,316515.578125,383453.125,178007.61302940053,98963.46355369099,97874.65246468072,0.4569295070338399,0.31266538013685957,0.25524541615009844,0,0.12867391397594022,9.0773189296291569E-4,"p2779"]
[356.24204989657,16.694857206798666,"C17H32N4O4",2,"Leu-Lys-Pro",7,"Peptide(tri-)","Basic peptide",686148,{"v":1,"d":"1.00"},{"v":0.029318104574293225,"d":"0.03"},{"v":0.9488442652459582,"d":"0.95"},1,"NA",0.7718085403423078,542206.03125,15896.453125,514469.0833333333,132677.5036076339,"NA",74156.96348577771,0.24469942413174495,"NA",0.14414270145312144,0,"low",0.03330097502863203,"p2729"]
[172.121263738646,8.43208338419595,"C16H32N4O4",1,"Lys-Val-Val",7,"Peptide(tri-)","Basic peptide",8935244,{"v":1,"d":"1.00"},{"v":0.9712461572182475,"d":"0.97"},{"v":0.9282290034609755,"d":"0.93"},1,0.7584640831866284,0.5855215780004968,8006895,7776666,7432232.166666667,652240.5323168746,1004321.1525549236,1480320.085868282,0.08145985832421614,0.12914546575035157,0.19917570558512315,0,0.03696128589758773,0.12620060957496151,"p1838"]
[243.121864127652,10.678583441840265,"C10H17N3O4",2,"Ala-Gly-Pro",7,"Peptide(tri-)","Polar peptide",24878982,{"v":1,"d":"1.00"},{"v":0.9975355895120647,"d":"1.00"},{"v":0.8915930700902667,"d":"0.89"},1,0.9816371097003072,0.1417835612343158,22507614,22452146,20067632.666666668,1790848.572497407,3406143.248052847,1419060.7568844173,0.07956634463774823,0.1517068011250616,0.07071390933129584,0,2.0775942476971589E-4,1.1403284470233703,"p1403"]
[205.119097478109,17.396185302734334,"C17H30N8O4",1,"Val-Arg-His",7,"Peptide(tri-)","Basic peptide",192254,{"v":1,"d":"1.00"},{"v":1.2047432223535275,"d":"1.20"},{"v":0.7799180620945528,"d":"0.78"},1,0.2605105896380916,0.22267717982415555,145338.08072916666,175095.06770833334,113351.79427083333,32117.4624994463,20901.65320202497,7498.574876655244,0.22098449586172994,0.11937316953349104,0.06615312024738465,0,0.6030182102876845,0.9405774253074405,"p3034"]
[365.206311480443,4.9286612051504495,"C17H27N5O4",2,"Leu-Pro-His",7,"Peptide(tri-)","Basic peptide",25501442,{"v":1,"d":"1.00"},{"v":1.1228975702312072,"d":"1.12"},{"v":0.7326330152373062,"d":"0.73"},1,0.5148611312755272,0.05653884634649489,17915065.333333332,20116783.333333332,13125168.333333334,2130506.1620754143,4668817.756539805,2275036.591523825,0.11892260075163263,0.23208570073942264,0.1733338981829306,0,0.18405959898497987,2.3616543740049996,"p1388"]
[359.184283078012,7.62936853479455,"C19H25N3O4",1,"Phe-Pro-Pro",7,"Peptide(tri-)","Hydrophobic peptide",834302,{"v":1,"d":"1.00"},{"v":0.3045539781866702,"d":"0.30"},{"v":0.6779013971280259,"d":"0.68"},1,0.026588891422559657,0.09835119445804569,695247.6666666666,211740.44270833334,471309.3645833333,142330.1629001834,14998.80363110144,102689.09885235959,0.20471864879831803,0.07083579990319507,0.2178804551085954,0,11.41341936364499,1.6280389291858326,"p2681"]
[219.110696749936,8.2186644829644,"C9H17NO5",1,"Pantothenate",10,"Amino Acid Metabolism","beta-Alanine metabolism__Pantothenate and CoA biosynthesis",9289928,{"v":1,"d":"1.00"},{"v":0.05734018119236808,"d":"0.06"},{"v":0.7153551072000462,"d":"0.72"},1,0.004944495926788519,0.06799039477741509,7945340.166666667,455587.2447916667,5683739.666666667,1164789.8313801414,335935.67455431446,344382.44806912844,0.14660037291629383,0.7373684807789842,0.060590820175811785,0,38.1715105982857,3.466899472117263,"p1831"]
[169.073913072016,7.8168583340115,"C8H11NO3",4,"Pyridoxine",10,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism",64919904,{"v":1,"d":"1.00"},{"v":0.034997787439746596,"d":"0.03"},{"v":0.9696338367215936,"d":"0.97"},1,0.026128925885563467,0.8809763594132838,49373420,1727960.4583333333,47874138.666666664,13631662.276134044,406588.27439196536,8539693.064032074,0.27609313424377013,0.2352995246107259,0.17837799910075475,0,12.205602223018273,0.008687369678596665,"p1045"]
[226.106576838333,10.605003752531816,"C9H14N4O3",{"$f":"COUNTIF(DBform,$C287)","v":3},"Carnosine",6,{"$f":"HYPERLINK(colGlink&MID($E287,IFERROR(FIND(\"]\",$E287),0)+1,256),INDEX(DB,MATCH($E287,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Amino Acid Metabolism"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E287,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E287,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Alanine and aspartate metabolism__Histidine metabolism__beta-Alanine metabolism"},2616164,{"v":1,"d":"1.00"},{"v":1.7275492077159025,"d":"1.73"},{"v":1.63140276123334,"d":"1.63"},1,0.17579172253122874,0.18954070117549,1143122.9375,1974801.125,1864893.9166666667,177559.69691967554,715480.1810241999,653207.4919248634,0.15532860998135253,0.36230492881869303,0.35026522746795924,0,1.2727981993485675,1.1369376898506305,"p1985"]
[139.977898236608,13.605649956597215,"C2H4O5S",1,"Sulfoacetate",6,"Amino Acid Metabolism","Taurine and hypotaurine metabolism",329015,{"v":1,"d":"1.00"},{"v":0.772000466958663,"d":"0.77"},{"v":1.451771249215801,"d":"1.45"},1,0.500304170184556,0.5394430023022043,125613.3671875,96973.578125,182361.875,60776.56864828826,3904.7384452099336,127773.87416500304,0.4838383844735932,0.04026600359302699,0.7006611122253653,0,0.22114560590860918,0.16085916602170564,"n1690"]
[168.042318708997,7.344654125637466,"C8H8O4",17,"Homogentisate",6,"Amino Acid Metabolism","Tyrosine metabolism__Styrene degradation",205215,{"v":1,"d":"1.00"},{"v":1.0559027144767559,"d":"1.06"},{"v":1.2679360406023663,"d":"1.27"},1,0.6446333326466025,0.2224638102210963,135102.96354166666,142655.5859375,171301.91666666666,6378.136941521926,23959.327215923855,36156.910929880265,0.04720945251178643,0.16795225408432918,0.2110712573066964,0,0.09279212962473486,0.9720782253525131,"n1440"]
[195.089713546381,4.905779559795667,"C10H13NO3",6,"L-Tyrosine methyl ester",6,"Amino Acid Metabolism",0,2830166,{"v":1,"d":"1.00"},{"v":1.5005089102187175,"d":"1.50"},{"v":1.2281572031892805,"d":"1.23"},1,0.2062946056281511,0.11070428247367227,1418062.8333333333,2127815.9166666665,1741604.0833333333,115781.69996689512,672453.1788293924,221942.5298008372,0.0816477924992476,0.3160297719188157,0.12743569673771754,0,1.0819391488726986,1.6704826786358513,"p1006"]
[144.089919930344,10.908177761501735,"C6H12N2O2",3,"L-isoglutamine",6,"Amino Acid Metabolism","Histidine metabolism",1910251,{"v":1,"d":"1.00"},{"v":1.1260268780634881,"d":"1.13"},{"v":1.2154147017088337,"d":"1.22"},1,0.4949259520185182,0.2963361001248549,1274580.2916666667,1435211.6666666667,1549143.625,197490.58698139354,306739.01850382984,328739.759710854,0.154945583477641,0.2137238886973674,0.21220741215060288,0,0.1938701290209933,0.5125709767014347,"p151"]
[177.046030841498,6.651681405526617,"C6H11NO3S",3,"N-Formyl-L-methionine",6,"Amino Acid Metabolism","Methionine metabolism",4200447,{"v":1,"d":"1.00"},{"v":0.7443022551724012,"d":"0.74"},{"v":1.2152087138912748,"d":"1.22"},1,0.08373709685074926,0.1406951848378967,3094323.6666666665,2303112.0833333335,3760249.0833333335,441521.53663088335,96882.463502602,448177.50170275115,0.14268757382659605,0.0420658917139553,0.11918824837674237,0,3.0637864888862745,1.1203936272658197,"n714"]
[128.094956332291,11.65199768066405,"C6H12N2O",3,"L-Lysine 1,6-lactam",6,"Amino Acid Metabolism",0,23484128,{"v":1,"d":"1.00"},{"v":1.0335927909447595,"d":"1.03"},{"v":1.1330884516182131,"d":"1.13"},1,0.8986323292409815,0.472222179548646,16690416.333333334,17251094,18911718,2078638.416152822,6550879.976526207,4188099.849549435,0.12454083676759224,0.3797370750241235,0.22145528235718379,0,6.655255686469597E-3,0.22570786327328704,"p31"]
[264.110896833275,9.6010999891493,"C13H16N2O4",4,"alpha-N-Phenylacetyl-L-glutamine",6,"Amino Acid Metabolism","Phenylalanine metabolism",726179,{"v":1,"d":"1.00"},{"v":0.7622950858029498,"d":"0.76"},{"v":1.1069635270403093,"d":"1.11"},1,0.06279759904457666,0.2768915121893036,623272.8125,475117.8020833333,689940.2708333334,78294.76947271226,38168.61199820405,33028.197892420256,0.12561877865114204,0.08033504918325385,0.04787109738141198,0,2.8931272308558613,0.6155091224792713,"p1575"]
[140.058581796089,8.664470714992934,"C6H8N2O2",7,"Methylimidazoleacetic acid",6,"Amino Acid Metabolism","Histidine metabolism",494206,{"v":1,"d":"1.00"},{"v":1.1092722288336572,"d":"1.11"},{"v":1.0929823135075898,"d":"1.09"},1,0.6073485065938053,0.641463396898017,380211.5885416667,421758.15625,415564.5416666667,108351.85240390003,66453.2339097685,44332.85319355822,0.2849777746635567,0.15756241562849088,0.10668102965608303,0,0.10683960127771627,0.09119178013739405,"p697"]
[259.0457844788,12.459522275571466,"C6H14NO8P",8,"D-Glucosamine 6-phosphate",6,"Amino Acid Metabolism","Glutamate metabolism__Aminosugars metabolism",1061840,{"v":1,"d":"1.00"},{"v":1.5629843813172062,"d":"1.56"},{"v":1.0678104351271414,"d":"1.07"},1,0.24203282815404434,0.6359282155086943,511247.3645833333,799071.6458333334,545915.2708333334,50024.173245568476,305218.54131961707,102420.79918440197,0.09784729802243222,0.38196642680433457,0.18761299537940715,0,0.8660061150459645,0.09250486493911728,"n83"]
[181.073988648676,7.0743430243598,"C9H11NO3",11,"D-Tyrosine",6,"Amino Acid Metabolism",0,1268021,{"v":1,"d":"1.00"},{"v":0.8239239383675383,"d":"0.82"},{"v":1.065771871492478,"d":"1.07"},1,0.09628927211227846,0.6629789044426051,1004908.75,827968.375,1071003.4791666667,77971.4682764381,112085.65103967716,219492.7134902695,0.07759059544106676,0.13537431431445332,0.2049411769054698,0,1.6793610386493936,0.08051579221304604,"p2039"]
[184.073458301941,11.828062834563067,"C9H12O4",6,"3-Methoxy-4-hydroxyphenylethyleneglycol",6,"Amino Acid Metabolism","Tyrosine metabolism",1081867,{"v":1,"d":"1.00"},{"v":1.0304748525326834,"d":"1.03"},{"v":1.0621908153999222,"d":"1.06"},1,0.7634354830037664,0.425757700318512,923266.0208333334,951402.4166666666,980684.6875,68503.35443321578,131153.05426491922,88010.25354945778,0.0741967676568289,0.1378523450932856,0.08974368078879356,0,0.03615889291007571,0.26505603504355535,"n1602"]
[142.074317838069,11.196130032009533,"C6H10N2O2",1,"Ectoine",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",118008312,{"v":1,"d":"1.00"},{"v":0.9715234867439162,"d":"0.97"},{"v":1.0365210979319204,"d":"1.04"},1,0.5638274715149187,0.5407236293044377,106423890.66666667,103393309.33333333,110310608,5846167.210506897,5965609.238626848,8099750.208821998,0.05493284612961431,0.057698213521671024,0.07342675700619833,0,0.13164580947202054,0.15139329429207196,"p105"]
[216.1110458829,8.172498180248116,"C9H16N2O4",3,"gamma-Glutamyl-gamma-aminobutyraldehyde",6,"Amino Acid Metabolism","Arginine and proline metabolism",20055232,{"v":1,"d":"1.00"},{"v":0.8294795990567099,"d":"0.83"},{"v":1.0323839475238632,"d":"1.03"},1,0.12652711703012173,0.39981799260816886,18537950,15376851.333333334,19138282,695532.462365345,2261231.855335784,851511.8610823926,0.037519383878225204,0.1470542835017189,0.04449259662295668,0,1.785360191151111,0.2981363534442188,"p1185"]
[109.052885169877,6.4450522189670005,"C6H7NO",7,"2-Aminophenol",6,"Amino Acid Metabolism","Tryptophan metabolism__Naphthalene and anthracene degradation",799565,{"v":1,"d":"1.00"},{"v":0.23186772703252426,"d":"0.23"},{"v":1.0321645492550513,"d":"1.03"},1,0.015670038496724523,0.8163067517759306,669533.0625,155243.109375,691068.2916666666,120353.7830735261,20291.575789156446,88722.87787993702,0.17975778914357363,0.1307083829411121,0.1283851088956228,0,17.755121274555158,0.020743866087441352,"p2572"]
[172.048488276306,9.92567660861545,"C6H8N2O4",2,"Hydantoin-5-propionate",6,"Amino Acid Metabolism","Histidine metabolism",492586,{"v":1,"d":"1.00"},{"v":0.8351249141491774,"d":"0.84"},{"v":1.0265614509125678,"d":"1.03"},1,0.07557908966586788,0.772736857326225,433164.1666666667,361746.1875,444669.6354166667,27077.96262423027,41113.56961700533,56678.4126795498,0.06251200978281199,0.11365308339844031,0.12746184620058595,0,2.1045760502851363,0.03354973836695048,"n423"]
[259.11672719729,8.804425726996516,"C10H17N3O5",3,"Linatine",6,"Amino Acid Metabolism","Arginine and proline metabolism",5383009,{"v":1,"d":"1.00"},{"v":0.7502536421796536,"d":"0.75"},{"v":1.0188667368893554,"d":"1.02"},1,0.09661198570515529,0.7586419376970803,4943479.833333333,3708863.75,5036747.166666667,109498.12408478027,731194.7525831012,452569.3623833654,0.022150009259964333,0.19714791425894282,0.08985350016742592,0,2.7884697927002793,0.040121954372239386,"p1807"]
[240.122122144989,11.63508142541955,"C10H16N4O3",4,"Homocarnosine",6,"Amino Acid Metabolism","Arginine and proline metabolism",1371154,{"v":1,"d":"1.00"},{"v":1.0588062013633746,"d":"1.06"},{"v":1.0171209276245596,"d":"1.02"},1,0.673189518966357,0.9024584733881931,1107096.6041666667,1172200.75,1126051.125,229829.41036562104,28533.671940194185,75036.7293129463,0.20759652725935163,0.02434196697126681,0.06663705372431142,0,0.07902474598110877,0.006146469552475478,"p1853"]
[165.046069811924,11.101646140769667,"C5H11NO3S",4,"L-Methionine S-oxide",6,"Amino Acid Metabolism","Methionine metabolism",7844128,{"v":1,"d":"1.00"},{"v":0.5024011573941226,"d":"0.50"},{"v":1.0169926017558175,"d":"1.02"},1,0.03125844409069001,0.8916765492876231,6522583.666666667,3276953.5833333335,6633419.333333333,310289.4334155386,1136990.836964901,1223840.5848510605,0.047571552819054966,0.34696580468751964,0.18449618867017611,0,7.583804606237562,0.007706425157943349,"p113"]
[162.100480332097,17.78353723596633,"C6H14N2O3",6,"N6-Hydroxy-L-lysine",6,"Amino Acid Metabolism","Lysine degradation",398016,{"v":1,"d":"1.00"},{"v":0.8597732416038677,"d":"0.86"},{"v":1.0145962822535102,"d":"1.01"},1,0.3989903705344323,0.9145103916457528,351598.5208333333,302295,356730.5520833333,37379.185841353545,77957.58730803966,66727.62155753002,0.10631212484273286,0.25788579800539096,0.18705328480511602,0,0.32521349091310664,4.502348668719458E-3,"n2708"]
[145.037523413904,10.621144917805983,"C5H7NO4",2,"2-Oxoglutaramate",6,"Amino Acid Metabolism","Glutamate metabolism",669084,{"v":1,"d":"1.00"},{"v":0.9218220600940744,"d":"0.92"},{"v":1.003781033061603,"d":"1.00"},1,0.5073944570578299,0.9728311717698681,596133.375,549528.8958333334,598387.375,81193.6149484338,75619.50382203222,70632.61815043498,0.13620041815044123,0.13760787539180988,0.11803828272686231,0,0.17642987635963772,4.3868005801816042E-4,"n1405"]
[182.057928418268,11.939990686487267,"C9H10O4",13,"3-(4-Hydroxyphenyl)lactate",6,"Amino Acid Metabolism","Tyrosine metabolism",16871236,{"v":1,"d":"1.00"},{"v":1.0397527329045564,"d":"1.04"},{"v":0.9937181809778932,"d":"0.99"},1,0.26660610292021747,0.9202512798558449,15348261.333333334,15958396.666666666,15251846.333333334,558979.2338632201,598142.6789506936,1410485.5107098096,0.0364197104625284,0.037481376822777746,0.09247965655326296,0,0.5554268909856674,0.004038291214113254,"n27"]
[176.068495520105,10.275757921006933,"C7H12O5",7,"(2S)-2-Isopropylmalate",6,"Amino Acid Metabolism","Valine, leucine and isoleucine biosynthesis__Pyruvate metabolism",1680793,{"v":1,"d":"1.00"},{"v":1.602735691043161,"d":"1.60"},{"v":0.9924050064987714,"d":"0.99"},1,0.07847684542814216,0.9171036170971484,904545.9791666666,1449748.125,897675.9583333334,60478.26536290462,292641.15486387507,87725.84189770638,0.06686035509065176,0.20185654998786431,0.09772551117508174,0,3.3287474051194974,0.004157081022414837,"n490"]
[206.042644181847,13.1462922707582,"C7H10O7",5,"2-Hydroxybutane-1,2,4-tricarboxylate",6,"Amino Acid Metabolism","Lysine biosynthesis__Pyruvate metabolism",705652,{"v":1,"d":"1.00"},{"v":0.49058063147548797,"d":"0.49"},{"v":0.992387060960555,"d":"0.99"},1,0.08028073184313743,0.9876332609794584,387684.9479166667,190190.7265625,384733.5260416667,108893.52220014136,97674.67697337967,279654.1657228664,0.28088148065925983,0.5135617216398932,0.7268775575658563,0,1.8227735855258436,9.67186306563749e-05,"n1260"]
[161.032385814682,12.132235152633099,"C5H7NO5",2,"N-Formyl-L-aspartate",6,"Amino Acid Metabolism","Histidine metabolism",2285076,{"v":1,"d":"1.00"},{"v":0.9096389330935225,"d":"0.91"},{"v":0.9861852457722021,"d":"0.99"},1,0.3757639908547957,0.9482780545695471,1686050.625,1533697.2916666667,1662758.25,139206.65821231622,218712.88660473147,540642.8732488729,0.08256374758161027,0.1426049897806473,0.3251482127656699,0,0.34533877139769237,1.7407166082445858E-3,"n1848"]
[219.074287891048,10.980985288266783,"C8H13NO6",4,"O-Succinyl-L-homoserine",6,"Amino Acid Metabolism","Methionine metabolism__Sulfur metabolism",799902,{"v":1,"d":"1.00"},{"v":0.4085896510987432,"d":"0.41"},{"v":0.9811343467208469,"d":"0.98"},1,1.24351449053921E-3,0.8024045691198312,730176.1458333334,298342.4166666667,716400.8958333334,44232.70744213493,65156.342113494,75885.47838584796,0.06057813268009893,0.2183944973077434,0.10592599594334161,0,30.068355046733547,0.024595477970817348,"n795"]
[203.079478112311,10.892390441894516,"C8H13NO5",2,"N2-Acetyl-L-aminoadipate",6,"Amino Acid Metabolism","Lysine biosynthesis",10806972,{"v":1,"d":"1.00"},{"v":0.8888377395472455,"d":"0.89"},{"v":0.9799039999259879,"d":"0.98"},1,0.19829833366537275,0.6105581262715714,10376658.666666666,9223165.833333334,10168129.333333334,321659.88817747193,1077489.005606822,555364.839713808,0.030998406954519202,0.11682420386638628,0.05461819195131612,0,1.0522742686602435,0.10557171833341313,"n781"]
[229.088438020052,12.424066501193568,"C9H15N3O2S",2,"Ergothioneine",6,"Amino Acid Metabolism","Histidine metabolism",139854656,{"v":1,"d":"1.00"},{"v":0.9333275924485265,"d":"0.93"},{"v":0.9744379313181899,"d":"0.97"},1,0.6115074242092513,0.7558712100202252,124363330.66666667,116071728,121184346.66666667,8691629.90721096,23364163.133363713,13820821.820404893,0.06988900876663794,0.2012907323423643,0.11404791295711536,0,0.11063327369168341,0.03791250178425438,"p507"]
[131.06947916107,12.200676037016366,"C4H9N3O2",2,"Creatine",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Arginine and proline metabolism",212672416,{"v":1,"d":"1.00"},{"v":0.7210092040515591,"d":"0.72"},{"v":0.9726249589173371,"d":"0.97"},1,0.003974882886421327,0.43052088840999325,201512416,145292306.66666666,195996005.33333334,9679551.854009772,12229954.481138023,2775455.2275300715,0.048034518399152994,0.08417482495612309,0.014160774464815307,0,12.99280232651885,0.3001156238678272,"p70"]
[218.105575648848,4.905740752043533,"C12H14N2O2",7,"N-Acetylserotonin",6,"Amino Acid Metabolism","Tryptophan metabolism",843400,{"v":1,"d":"1.00"},{"v":1.2562214652758483,"d":"1.26"},{"v":0.9685349276602553,"d":"0.97"},1,0.1264569010395273,0.652751862598081,578906.78125,727235.125,560691.4375,60033.98855138392,108474.29470839797,7906.944116763758,0.10370234119862268,0.1491598672553089,0.014102131025968731,0,1.4313741445987722,0.09049222411907855,"p1025"]
[145.03752693946,9.592466701931416,"C5H7NO4",2,"2-Oxoglutaramate",6,"Amino Acid Metabolism","Glutamate metabolism",3231551,{"v":1,"d":"1.00"},{"v":0.9781410711025011,"d":"0.98"},{"v":0.9576040323029845,"d":"0.96"},1,0.9350734458584533,0.4450412711064028,2280037,2230197.8333333335,2183372.625,133647.53765408474,932905.1710157255,145654.46570592377,0.05861638984546511,0.41830601620725816,0.06671076848640244,0,2.7966854583751353E-3,0.23911836238388112,"n50"]
[190.047710394563,10.72484224759615,"C7H10O6",4,"[FA hydroxy,oxo(7:0/2:0)] 4-hydroxy-2-oxo-Heptanedioic acid",6,"Amino Acid Metabolism","Tyrosine metabolism",233958,{"v":1,"d":"1.00"},{"v":0.9624673844443817,"d":"0.96"},{"v":0.9569971382699511,"d":"0.96"},1,0.6553542598212629,0.33224547134785176,214533.6875,206481.67708333334,205308.125,5776.807269483704,26589.722686211397,12417.636433004285,0.026927273459016566,0.12877521658001706,0.0604829274681861,0,0.08756914911673387,0.45375789249207343,"n675"]
[145.037531641197,8.060400038499084,"C5H7NO4",2,"4-Oxoglutaramate",6,"Amino Acid Metabolism","Histidine metabolism",1146041,{"v":1,"d":"1.00"},{"v":0.6473536818669516,"d":"0.65"},{"v":0.9537232022040223,"d":"0.95"},1,0.041216544939866484,0.6486292133932061,1038056.6458333334,671989.7916666666,990018.7083333334,42431.70112904202,147399.37304726877,154176.97756335585,0.04087609409309124,0.2193476372337285,0.15573137786750327,0,5.695787926231125,0.09024458845431793,"n2004"]
[109.019763606531,12.357753838433151,"C2H7NO2S",1,"Hypotaurine",6,"Amino Acid Metabolism","Taurine and hypotaurine metabolism",4837417,{"v":1,"d":"1.00"},{"v":0.8603470358938715,"d":"0.86"},{"v":0.9512786137284934,"d":"0.95"},1,0.1406804564303151,0.6627769848420397,4401547.583333333,3786858.4166666665,4187098.0833333335,429668.0306680316,388606.22978523455,652120.6655409101,0.09761749078778333,0.1026196881496563,0.15574525663410282,0,1.1257736983003463,0.07540645907284292,"p517"]
[146.069147123517,10.02883642948035,"C5H10N2O3",6,"D-Glutamine",6,"Amino Acid Metabolism","D-Glutamine and D-glutamate metabolism",833493,{"v":1,"d":"1.00"},{"v":0.8930052867771432,"d":"0.89"},{"v":0.9510673084566265,"d":"0.95"},1,0.23983484240890676,0.7085202803233788,709478.3958333334,633567.9583333334,674761.7083333334,22497.542990529382,80530.0273438022,138699.60578773546,0.031709976121407336,0.12710558715065837,0.20555346291111357,0,0.824232481710556,0.061044645371058935,"n1041"]
[164.047371172203,12.0099371494391,"C9H8O3",{"$f":"COUNTIF(DBform,$C322)","v":13},"enol-Phenylpyruvate",6,{"$f":"HYPERLINK(colGlink&MID($E322,IFERROR(FIND(\"]\",$E322),0)+1,256),INDEX(DB,MATCH($E322,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Amino Acid Metabolism"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E322,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E322,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Phenylalanine metabolism"},33124448,{"v":1,"d":"1.00"},{"v":1.0452390763261863,"d":"1.05"},{"v":0.946512747353034,"d":"0.95"},1,0.27254077091383455,0.17756370639863756,30223974,31591278.666666668,28607376.666666668,842749.0714180586,1562887.6781654048,1401580.66944477,0.02788346335323272,0.04947212471695473,0.04899368039845096,0,0.5929637227740219,0.9770933273187428,"n24"]
[160.084834978073,9.804023301866318,"C6H12N2O3",4,"D-Alanyl-D-alanine",6,"Amino Acid Metabolism","D-Alanine metabolism__Peptidoglycan biosynthesis",84402072,{"v":1,"d":"1.00"},{"v":0.9091581365975783,"d":"0.91"},{"v":0.9428579230435367,"d":"0.94"},1,0.37277757975803405,0.3381113612463563,81445738.66666667,74047056,76791760,3739797.1700494667,11186363.119976394,6159989.541617096,0.045917653044505506,0.15107100436209636,0.08021680375104173,0,0.3934746215503707,0.4170781682937631,"p644"]
[180.089899528893,9.584591674804683,"C9H12N2O2",5,"5-Hydroxykynurenamine",6,"Amino Acid Metabolism","Tryptophan metabolism",7028305,{"v":1,"d":"1.00"},{"v":0.949239970000841,"d":"0.95"},{"v":0.9404093402400229,"d":"0.94"},1,0.26745934517361886,0.03324872651024316,6854192.166666667,6506273.166666667,6445746.333333333,152997.51844418302,399341.5603197167,160331.07582463836,0.022321743354124374,0.06137792713125658,0.024873935078007524,0,0.6618895347350623,3.3967300229037414,"p1544"]
[114.04285739331,10.440138956705717,"C4H6N2O2",6,"N-Methylhydantoin",6,"Amino Acid Metabolism","Arginine and proline metabolism",677334,{"v":1,"d":"1.00"},{"v":0.8097345954168763,"d":"0.81"},{"v":0.9354872841703756,"d":"0.94"},1,0.23068147670193884,0.5800372502375171,618349.1875,500698.7291666667,578457.8020833334,29639.753213128417,121182.56935938961,103955.78386604293,0.04793368182945727,0.2420269161878615,0.17971195736602222,0,0.8893517343593114,0.13618134844249732,"n242"]
[274.127415758503,12.52940187807435,"C10H18N4O5",5,"N2-Succinyl-L-arginine",6,"Amino Acid Metabolism","Arginine and proline metabolism",534467,{"v":1,"d":"1.00"},{"v":1.1232078139613573,"d":"1.12"},{"v":0.9353173881383371,"d":"0.94"},1,0.469628993357879,0.6792723697492201,422126.90625,474136.2395833333,394822.6354166667,94287.07136678287,57725.768668603836,40477.02090758496,0.2233619083995143,0.12174932825074229,0.10251950439687557,0,0.22131408732631466,0.07081040795187797,"p282"]
[166.062911091683,11.82575355812355,"C9H10O3",17,"3-(3-Hydroxy-phenyl)-propanoic acid",6,"Amino Acid Metabolism","Phenylalanine metabolism",4587304,{"v":1,"d":"1.00"},{"v":0.8298785385874604,"d":"0.83"},{"v":0.9343421054817492,"d":"0.93"},1,0.012919888627976718,0.4719203131720826,4364067.75,3621646.1666666665,4077532.25,228570.3807808713,177353.76208166414,548955.9271961753,0.052375534449682015,0.0489704830123974,0.13462945074099053,0,6.585398669291733,0.2321925413187167,"n1598"]
[136.052505061132,4.770977783203117,"C8H8O2",16,"4-Hydroxyphenylacetaldehyde",6,"Amino Acid Metabolism","Tyrosine metabolism__Alkaloid biosynthesis I",23775358,{"v":1,"d":"1.00"},{"v":2.9343416145740253,"d":"2.93"},{"v":0.9313410958515447,"d":"0.93"},1,0.003122451061644938,0.7550793456586373,7272353.666666667,21339570,6773041.833333333,2383328.395567914,2852838.257877933,593806.2656528524,0.32772448987073655,0.13368771057139076,0.08767202097150083,0,14.319952913697463,0.041325723098939865,"n108"]
[102.031616097305,11.339396837022568,"C4H6O3",8,"2-Oxobutanoate",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Methionine metabolism__Valine, leucine and isoleucine biosynthesis__Propanoate metabolism__C5-Branched dibasic acid metabolism",14774265,{"v":1,"d":"1.00"},{"v":0.8804149412891319,"d":"0.88"},{"v":0.9275346778887186,"d":"0.93"},1,0.17114597273382884,0.43972197004657365,14035817,12357343,13018707,422509.70515362127,1428882.4917847514,1833502.0053144202,0.030102252341536035,0.11563023635297259,0.14083595285725534,0,1.2689172437408411,0.2922150948328754,"n293"]
[131.058287733976,12.021943468925267,"C5H9NO3",14,"L-Glutamate 5-semialdehyde",6,"Amino Acid Metabolism","Arginine and proline metabolism",71245992,{"v":1,"d":"1.00"},{"v":0.8858651501748244,"d":"0.89"},{"v":0.9267895757810096,"d":"0.93"},1,0.012808857020680471,0.041664551962964175,69242853.33333333,61339830.666666664,64173554.666666664,1903127.008172865,585505.1349706508,261093.02496428357,0.02748481491672881,0.00954526819860992,0.004068545467373054,0,15.753431697515778,6.964053485438684,"p306"]
[156.053609782965,9.732051595052083,"C6H8N2O3",4,"4-Imidazolone-5-propanoate",6,"Amino Acid Metabolism","Histidine metabolism",2111848,{"v":1,"d":"1.00"},{"v":0.6512995510336672,"d":"0.65"},{"v":0.9248176029702498,"d":"0.92"},1,0.0448790789955243,0.5831778763945872,1840496.2083333333,1198714.3541666667,1702123.2916666667,151065.70952818805,296280.2334515595,355310.05077327235,0.08207879421006037,0.24716500008672235,0.20874519049989831,0,3.7239912010479865,0.12844682014309558,"p661"]
[218.126680693182,13.182868561921284,"C9H18N2O4",5,"N2-(D-1-Carboxyethyl)-L-lysine",6,"Amino Acid Metabolism","Lysine degradation",9752050,{"v":1,"d":"1.00"},{"v":0.7359628506145063,"d":"0.74"},{"v":0.922333151388319,"d":"0.92"},1,0.04496210039701564,0.7015711719598878,7770357.333333333,5718694.333333333,7166858.166666667,608089.732868701,964847.1392337679,2325894.166990209,0.0782576279034316,0.16871808195969346,0.3245347002690847,0,3.236188937865842,0.06301715803087712,"p823"]
[117.078946442687,12.5752688937717,"C5H11NO2",16,"5-Aminopentanoate",6,"Amino Acid Metabolism","Lysine degradation__Arginine and proline metabolism",46461480,{"v":1,"d":"1.00"},{"v":0.8586934951171586,"d":"0.86"},{"v":0.9221591383994292,"d":"0.92"},1,0.02665118621960655,0.26214462254829807,44155712,37916222.666666664,40718593.333333336,2408084.5837237528,1418751.7554657862,3730968.118562996,0.05453619644325411,0.03741806687703243,0.09162811907622372,0,4.983689602252041,0.5991068535596714,"p259"]
[151.063379260916,11.051044137137266,"C8H9NO2",17,"(Z)-4-Hydroxyphenylacetaldehyde-oxime",6,"Amino Acid Metabolism","Tyrosine metabolism",2849812,{"v":1,"d":"1.00"},{"v":1.2134397232800016,"d":"1.21"},{"v":0.9162372796019073,"d":"0.92"},1,0.13009146407962605,0.15931094237233953,2090584.9583333333,2536798.8333333335,1915471.875,135690.7548264799,329580.3740717452,108581.8484547918,0.06490564006289225,0.12991979093536526,0.05668673597976572,0,1.56733579433632,1.015316641754584,"p123"]
[174.064011756409,9.9055130570023,"C6H10N2O4",4,"N-Formimino-L-glutamate",6,"Amino Acid Metabolism","Histidine metabolism",34986472,{"v":1,"d":"1.00"},{"v":0.8105635943178592,"d":"0.81"},{"v":0.914390683708199,"d":"0.91"},1,0.04940557183348107,0.18666619619100644,33391311.333333332,27065781.333333332,30532704,2464424.1054658694,2988140.6487850226,1802219.787050403,0.0738043523018434,0.1104028962616692,0.059025882118085675,0,2.667067129475049,0.876654941805233,"n412"]
[145.073912374032,8.441010030110666,"C6H11NO3",9,"6-Amino-2-oxohexanoate",6,"Amino Acid Metabolism","Lysine degradation",2039299,{"v":1,"d":"1.00"},{"v":0.6791966986449477,"d":"0.68"},{"v":0.9124977522198492,"d":"0.91"},1,0.03733174995746891,0.3853085259167094,1762155.2083333333,1196850,1607962.6666666667,242136.99212049597,122579.53669155233,48393.46081960993,0.1374095715152764,0.10241846237335701,0.03009613458248404,0,4.338678359124291,0.38993705996343253,"p2123"]
[190.059075876297,10.137085186993634,"C6H10N2O5",5,"N-Carbamyl-L-glutamate",6,"Amino Acid Metabolism","Histidine metabolism",626799,{"v":1,"d":"1.00"},{"v":0.8143809102086471,"d":"0.81"},{"v":0.9121444049785458,"d":"0.91"},1,0.05921982630170386,0.4054250148361287,594782.125,484379.2083333333,542527.1875,28661.869021619998,57071.53953322696,85738.23761063744,0.0481888540642004,0.11782409019908276,0.15803491435281747,0,2.9884309959322626,0.3341159270729297,"n764"]
[145.073907934562,12.765074462890617,"C6H11NO3",9,"[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",6,"Amino Acid Metabolism","Lysine degradation",3735348,{"v":1,"d":"1.00"},{"v":0.44330831741516896,"d":"0.44"},{"v":0.9107512676436005,"d":"0.91"},1,2.5557736004580747E-3,0.08227365198587251,3586050,1589725.7916666667,3265999.5833333335,186004.69109154883,338426.06000421144,69579.42665236244,0.051868961975306764,0.2128832920609572,0.021304174993601353,0,26.7237434636814,2.5972301744110986,"p222"]
[209.068931133556,8.299390665690101,"C10H11NO4",3,"4-Hydroxyphenylacetylglycine",6,"Amino Acid Metabolism","Tyrosine metabolism",236079,{"v":1,"d":"1.00"},{"v":0.93029010261007,"d":"0.93"},{"v":0.9075912857522418,"d":"0.91"},1,0.6844673200793099,0.14498123672927407,193048.79166666666,179591.38020833334,175209.40104166666,10376.40370588556,49069.38843055632,13288.317001294428,0.053750161377867,0.2732279710397783,0.07584248860102162,0,0.07199512992588936,1.1195948644156017,"n702"]
[159.089612097004,11.014078979492183,"C7H13NO3",10,"5-Acetamidopentanoate",6,"Amino Acid Metabolism","Lysine degradation",11029110,{"v":1,"d":"1.00"},{"v":0.9029212792639869,"d":"0.90"},{"v":0.9035932514914803,"d":"0.90"},1,0.05726596890817645,0.05315761282307581,10611549.666666666,9581394,9588524.666666666,361885.96164585295,529819.8636319707,509763.1605778591,0.03410302670331182,0.05529674112472264,0.05316387852137341,0,2.57783980595276,2.6779088594205427,"p1266"]
[116.094965811001,7.862360059950083,"C5H12N2O",1,"5-Aminopentanamide",6,"Amino Acid Metabolism","Lysine degradation",487729,{"v":1,"d":"1.00"},{"v":0.29850262817532297,"d":"0.30"},{"v":0.9005062941683711,"d":"0.90"},1,0.03984277568874667,0.5886821198903235,403505.9479166667,120447.5859375,363359.6458333333,107952.29103978579,23671.849154535448,24194.857273210742,0.26753581105099455,0.19653236692364032,0.06658652811520105,0,6.559823545965848,0.13168673489656946,"p915"]
[199.095799461393,8.79285601991595,"C8H13N3O3",1,"gamma-Glutamyl-beta-aminopropiononitrile",6,"Amino Acid Metabolism","Cyanoamino acid metabolism",389713,{"v":1,"d":"1.00"},{"v":0.8059003038299511,"d":"0.81"},{"v":0.894384619481798,"d":"0.89"},1,0.23038057040583357,0.3958135706986273,364345.1145833333,293625.8385416667,325864.6666666667,33922.92783294397,72891.12798383583,59022.3456310519,0.09310658075308181,0.24824493765895977,0.18112533106090636,0,0.7737171463500709,0.3195115077901687,"n1077"]
[190.095401380935,10.139399888780366,"C7H14N2O4",5,"LL-2,6-Diaminoheptanedioate",6,"Amino Acid Metabolism","Lysine biosynthesis",9939521,{"v":1,"d":"1.00"},{"v":0.9703814800601719,"d":"0.97"},{"v":0.894064322640294,"d":"0.89"},1,0.7067529747068294,0.13261279867140974,9245516,8971677.5,8266086,29072.052713903777,1093233.6533089576,689002.9966778083,0.003144448910575005,0.12185387329281036,0.08335299157035245,0,0.06269833635331575,2.017121542925993,"n739"]
[205.073884638645,7.254974082664201,"C11H11NO3",5,"Indolelactate",6,"Amino Acid Metabolism","Tryptophan metabolism",396207,{"v":1,"d":"1.00"},{"v":0.40589732068665174,"d":"0.41"},{"v":0.8880358727960772,"d":"0.89"},1,0.01655197536780431,0.25551482126811786,357459.8229166667,145091.984375,317437.1458333333,36365.388063596416,67754.11594012486,37550.09636563793,0.10173279829569587,0.46697352877199466,0.11829143771773065,0,7.627199126148682,0.5862189557398928,"n1485"]
[149.051088198434,12.5046292622884,"C5H11NO2S",5,"D-Methionine",6,"Amino Acid Metabolism",0,3448085,{"v":1,"d":"1.00"},{"v":0.8771846987894016,"d":"0.88"},{"v":0.8873289534314106,"d":"0.89"},1,0.6890720998062108,0.7069266655170634,2493016.25,2186835.7083333335,2212125.5,357865.73877223843,1118421.9139975775,1093017.1628636129,0.14354729487713463,0.5114338995543324,0.49410269121874545,0,0.06798470740317956,0.05964796875318915,"n71"]
[339.551546799542,11.9034368444372,"C20H31N3O19P2",2,"UDP-N-acetylmuramate",6,"Amino Acid Metabolism","D-Glutamine and D-glutamate metabolism__Aminosugars metabolism__Peptidoglycan biosynthesis",52228916,{"v":1,"d":"1.00"},{"v":0.929618659781922,"d":"0.93"},{"v":0.8869667290542508,"d":"0.89"},1,0.30453908775493743,0.1263948076994606,48845901.333333336,45408061.333333336,43324689.333333336,2983808.3559112004,4011981.11193429,3866954.928743481,0.06108615614540815,0.08835393967786857,0.08925522579035107,0,0.472766684449594,1.277800279001861,"n348"]
[165.079006480328,11.607767995198566,"C9H11NO2",7,"D-Phenylalanine",6,"Amino Acid Metabolism","Phenylalanine metabolism",10927356,{"v":1,"d":"1.00"},{"v":0.7590139032867799,"d":"0.76"},{"v":0.8846486107281201,"d":"0.88"},1,0.024805929756677517,0.2783917729915868,10140695.666666666,7696929,8970952.333333334,930895.1324248848,637883.7685560356,1291349.9674102014,0.09179795578372564,0.08287510103783413,0.1439479243036369,0,4.689576996805449,0.53994404574217,"n1216"]
[243.085654120925,10.040957415545417,"C9H13N3O5",4,"gamma-Glutamyl-beta-cyanoalanine",6,"Amino Acid Metabolism","Cyanoamino acid metabolism",711246,{"v":1,"d":"1.00"},{"v":0.7967741373827713,"d":"0.80"},{"v":0.8788257414544102,"d":"0.88"},1,0.08519567280452942,0.2664933009138113,662882.125,528167.3333333334,582557.875,50544.900227614766,81861.71368827294,89992.95980252861,0.07625020847803789,0.15499200446879763,0.15447900314201163,0,1.9606553458052889,0.6056200474234802,"n1044"]
[220.084840727649,9.761903663917817,"C11H12N2O3",3,"5-Hydroxy-L-tryptophan",6,"Amino Acid Metabolism","Tryptophan metabolism",15066074,{"v":1,"d":"1.00"},{"v":0.713187057376957,"d":"0.71"},{"v":0.8785534418284402,"d":"0.88"},1,0.03644426913650371,0.173090078181323,14385595,10259620.166666666,12638514,921560.11559366,1760090.6356188292,1488840.4219764455,0.06406131380687834,0.17155514600212338,0.11780185724179643,0,4.312855297501611,0.9955553852286424,"p649"]
[160.037117827234,11.554545559353283,"C6H8O5",5,"2-Oxoadipate",6,"Amino Acid Metabolism","Lysine biosynthesis__Lysine degradation__Tryptophan metabolism",466565,{"v":1,"d":"1.00"},{"v":0.8262404981656852,"d":"0.83"},{"v":0.877326006869419,"d":"0.88"},1,0.3908544587127405,0.538566798579462,357672.1666666667,295523.2291666667,313795.09375,96926.83899850713,43276.941712246306,52205.49025423064,0.27099351873482036,0.14644175970288734,0.1663680895400572,0,0.3427929784625835,0.15884172737465305,"n1223"]
[216.111122288958,10.237664907949933,"C9H16N2O4",3,"gamma-Glutamyl-gamma-aminobutyraldehyde",6,"Amino Acid Metabolism","Arginine and proline metabolism",899323,{"v":1,"d":"1.00"},{"v":0.7398430741028292,"d":"0.74"},{"v":0.8746095294928768,"d":"0.87"},1,0.08722093601374337,0.29540533025602067,776913.9375,574794.3958333334,679496.3333333334,120226.05337851134,42603.179305021506,49241.663640769875,0.15474822573705127,0.07411898865724965,0.07246788720582235,0,2.5110005806073685,0.5622468217427186,"n496"]
[119.058278680665,10.474072333441832,"C4H9NO3",11,"L-Allothreonine",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism",1184078,{"v":1,"d":"1.00"},{"v":0.8532150375318012,"d":"0.85"},{"v":0.8688981078197698,"d":"0.87"},1,0.2797362949503426,0.08246609454081429,1128515.2083333333,962866.1458333334,980564.7291666666,21809.910248958546,195795.00160188583,83068.67159301262,0.01932619967184038,0.20334602317171593,0.08471513314945417,0,0.7069995887059928,2.967613557972881,"n1565"]
[173.080160596061,12.098247564406616,"C6H11N3O3",1,"5-Guanidino-2-oxopentanoate",6,"Amino Acid Metabolism","D-Arginine and D-ornithine metabolism",4870006,{"v":1,"d":"1.00"},{"v":0.6718253509696033,"d":"0.67"},{"v":0.8682604980402684,"d":"0.87"},1,0.07227631539767616,0.33721147983243926,4034098.1666666665,2710209.4166666665,3502648.0833333335,724024.8501936204,274663.91432637087,337952.61552123626,0.17947625969446218,0.10134416648296675,0.0964848901404962,0,2.922829729643193,0.4424006795009513,"p1479"]
[217.142680223322,12.05555555555555,"C9H19N3O3",3,"gamma-L-Glutamylputrescine",6,"Amino Acid Metabolism","Arginine and proline metabolism",1638445,{"v":1,"d":"1.00"},{"v":0.9162246210821101,"d":"0.92"},{"v":0.857705489805501,"d":"0.86"},1,0.30315856529083474,0.11523574869412105,1482973,1358736.375,1271954.0833333333,136692.29508330242,119881.10504709448,118971.80431463738,0.0921745001987915,0.08822984888963062,0.09353466911545671,0,0.4669232891290827,1.3559756137047971,"p332"]
[174.079355323782,7.105029169718417,"C10H10N2O",4,"Indole-3-acetamide",6,"Amino Acid Metabolism","Tryptophan metabolism",5775118,{"v":1,"d":"1.00"},{"v":0.14246216796745775,"d":"0.14"},{"v":0.8485206761579143,"d":"0.85"},1,1.3652534901600633E-4,0.052877122784107,5317682.833333333,757568.625,4512163.833333333,397617.2260844416,375692.30953938246,298797.9386811128,0.07477264788941905,0.49591851766482864,0.06622054289646165,0,69.49054879892037,2.622935296890989,"p1276"]
[116.047343029222,7.478108825683583,"C5H8O3",9,"3-Methyl-2-oxobutanoic acid",6,"Amino Acid Metabolism","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis",427019,{"v":1,"d":"1.00"},{"v":1.3532473004739136,"d":"1.35"},{"v":0.8451193221205432,"d":"0.85"},1,0.021274474661615705,0.03157279468419253,285925.9583333333,386928.53125,241641.55208333334,17541.53041830547,34786.44870611267,15644.632411675993,0.061349905131228066,0.08990406728015789,0.06474313824255164,0,6.721244074822689,3.549776095541153,"n2096"]
[113.047719037618,12.805845206124435,"C5H7NO2",6,"1-Pyrroline-2-carboxylate",6,"Amino Acid Metabolism","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism",1249668,{"v":1,"d":"1.00"},{"v":0.976571190231277,"d":"0.98"},{"v":0.8441320834881448,"d":"0.84"},1,0.7715033175976505,0.222149962044632,1162704,1135463.2291666667,981475.75,76980.01719307988,128270.93143649951,182891.17003148177,0.06620775123598086,0.11296793074544513,0.18634303499753485,0,0.033158221001244,0.8341229861889217,"p232"]
[204.111054876458,12.602964952256933,"C8H16N2O4",5,"N6-Acetyl-N6-hydroxy-L-lysine",6,"Amino Acid Metabolism","Lysine degradation",20434420,{"v":1,"d":"1.00"},{"v":0.9819262561931863,"d":"0.98"},{"v":0.8363798507928845,"d":"0.84"},1,0.8282696436112955,0.08926928301103637,18516990,18182318.666666668,15487237.333333334,1735400.223269549,1804364.446115394,1573924.454642062,0.0937193476515108,0.09923731286391456,0.10162719281472422,0,0.01787118812604191,1.6723717480558857,"p263"]
[139.074559421626,7.479923629760734,"C6H9N3O",3,"L-Histidinal",6,"Amino Acid Metabolism","Histidine metabolism",1193642,{"v":1,"d":"1.00"},{"v":0.13617733204349433,"d":"0.14"},{"v":0.82687976136755,"d":"0.83"},1,0.012575625218941344,0.271234019651573,987655.5625,134496.29947916666,816672.3958333334,183430.07252383034,35935.19760809663,137745.64752831042,0.18572271497112167,0.2671835414599117,0.16866695658025102,0,20.833539063971283,0.5555870493387598,"p1767"]
[163.048048847545,11.821183381257233,"C5H9NO5",4,"L-erythro-4-Hydroxyglutamate",6,"Amino Acid Metabolism","Arginine and proline metabolism",3116832,{"v":1,"d":"1.00"},{"v":0.7705666172410838,"d":"0.77"},{"v":0.8119945523674628,"d":"0.81"},1,0.07059265703323611,0.09694321371747712,2752510.6666666665,2120992.8333333335,2235023.6666666665,325230.2363280842,80189.48299275602,241135.26400916665,0.11815766611431268,0.03780752189847381,0.10788935598556675,0,3.554338587870342,1.6336706237534593,"n1600"]
[217.142677990903,13.057366717303234,"C9H19N3O3",3,"beta-Alanyl-L-lysine",6,"Amino Acid Metabolism","beta-Alanine metabolism",823289,{"v":1,"d":"1.00"},{"v":1.0278607935728896,"d":"1.03"},{"v":0.7970101387941355,"d":"0.80"},1,0.9007223239762209,0.2916459427048035,593128.1458333334,609653.1666666666,472729.1458333333,77588.6707517329,193698.13213627893,144568.62101273818,0.13081266046264312,0.31771856971618934,0.30581702500676294,0,0.006271997814671701,0.538479636296934,"p2131"]
[120.057295006626,4.004658317565917,"C8H8O",8,"Phenylacetaldehyde",6,"Amino Acid Metabolism","Phenylalanine metabolism__Styrene degradation",11514178,{"v":1,"d":"1.00"},{"v":0.906378424416739,"d":"0.91"},{"v":0.7963139887499239,"d":"0.80"},1,0.31647466770853727,0.08584037436594436,10548195.333333334,9560656.666666666,8399675.5,1293269.7811320513,438087.09641614434,915138.5859730481,0.12260578613340536,0.045821862628279475,0.1089492785730887,0,0.5230624098108464,1.8390800152334497,"p176"]
[276.13212936729,11.081970327871817,"C11H20N2O6",1,"N6-(L-1,3-Dicarboxypropyl)-L-lysine",6,"Amino Acid Metabolism","Lysine biosynthesis__Lysine degradation",166449,{"v":1,"d":"1.00"},{"v":0.852314408762266,"d":"0.85"},{"v":0.7877026325708857,"d":"0.79"},1,0.17000284342394786,0.1370054164229312,156207.21354166666,133137.65885416666,123044.83333333333,16822.257454821713,16989.958198310593,24756.183337175527,0.10769193735303748,0.12761196452252982,0.20119644739661718,0,0.9310017017134219,1.227588232323588,"n1710"]
[290.122384709448,12.745822143554683,"C10H18N4O6",6,"N-(L-Arginino)succinate",6,"Amino Acid Metabolism","Arginine and proline metabolism__Alanine and aspartate metabolism",1138674,{"v":1,"d":"1.00"},{"v":0.9333939145515814,"d":"0.93"},{"v":0.7828210149631024,"d":"0.78"},1,0.706923548266343,0.29812863918586907,929904.0833333334,867966.8125,727948.4583333334,214475.59621031655,153244.86147916847,198885.48929531215,0.23064270826890826,0.1765561301102955,0.2732136966821364,0,0.0552103833287986,0.4767222250147616,"p233"]
[72.0210876003151,8.9033629240813,"C3H4O2",4,"Methylglyoxal",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Pyruvate metabolism",438484,{"v":1,"d":"1.00"},{"v":1.0833506395180574,"d":"1.08"},{"v":0.7790596204031399,"d":"0.78"},1,0.6324086306354706,0.2733917821118235,337467.6666666667,365595.8125,262907.4322916667,38808.857339307964,82611.1042701961,86545.14400155607,0.1150002242367159,0.22596293897703246,0.329184851288433,0,0.09497287175485092,0.6179537055839561,"p2093"]
[152.047332747445,8.857526652018215,"C8H8O3",25,"3,4-Dihydroxyphenylacetaldehyde",6,"Amino Acid Metabolism","Tyrosine metabolism__Alkaloid biosynthesis I",355845,{"v":1,"d":"1.00"},{"v":1.1801869705424055,"d":"1.18"},{"v":0.7691081970243187,"d":"0.77"},1,0.45262728454301815,0.2877843776883362,233767.88541666666,275889.8125,179792.796875,17250.53391883682,78525.94245909352,65563.5091436073,0.07379342927318505,0.2846279162957259,0.3646614896879878,0,0.2744868407108157,0.6338581714167532,"n1802"]
[166.063011991738,4.748125758315567,"C9H10O3",17,"3-Methoxy-4-hydroxyphenylacetaldehyde",6,"Amino Acid Metabolism","Tyrosine metabolism",4631510,{"v":1,"d":"1.00"},{"v":1.2692872043683094,"d":"1.27"},{"v":0.7509999916443966,"d":"0.75"},1,0.5055326382671876,0.07515992148558767,2393603.3333333335,3038170.0833333335,1797596.0833333333,143845.92583414732,1385977.4215772408,336593.31463954557,0.060095974897322435,0.4561882263209614,0.1872463551519266,0,0.21397864243492387,2.6511931107129136,"n908"]
[264.110922556106,7.10139810067635,"C13H16N2O4",4,"Formyl-N-acetyl-5-methoxykynurenamine",6,"Amino Acid Metabolism","Tryptophan metabolism",589975,{"v":1,"d":"1.00"},{"v":0.19246936428241465,"d":"0.19"},{"v":0.7478949617093451,"d":"0.75"},1,0.01962244602764146,0.5179142153458699,477840.4270833333,91969.64322916667,357374.4479166667,97271.53951888163,10080.007207599496,261717.9920726569,0.203564901598244,0.10960146036972758,0.7323354918023821,0,15.569452394078615,0.18615204352806472,"n876"]
[123.983054259662,10.189712117513016,"C2H4O4S",1,"Sulfoacetaldehyde",6,"Amino Acid Metabolism","Taurine and hypotaurine metabolism",772902,{"v":1,"d":"1.00"},{"v":0.665727647308747,"d":"0.67"},{"v":0.7467746506937825,"d":"0.75"},1,0.11766464656969793,0.2028690421771374,662089.9479166666,440771.5833333333,494431.9895833333,152422.0795682263,48335.19214898609,108239.29684429755,0.23021355338173896,0.10966040910226425,0.2189164518572367,0,1.9156884418416007,0.8043092995223681,"n761"]
[138.042949580257,9.621241183810751,"C6H6N2O2",3,"Urocanate",6,"Amino Acid Metabolism","Histidine metabolism",5945812,{"v":1,"d":"1.00"},{"v":0.450237068142039,"d":"0.45"},{"v":0.7444789114781498,"d":"0.74"},1,1.9693370984693245E-3,0.1253992019265392,5443688,2450950.125,4052710.9166666665,500592.3448997697,516093.41306639015,1013923.9356139564,0.09195830931158613,0.2105687128441221,0.2501841252590263,0,17.32578540921033,1.513190307813422,"p1546"]
[140.058618820497,7.117225011189766,"C6H8N2O2",7,"Methylimidazoleacetic acid",6,"Amino Acid Metabolism","Histidine metabolism",1956217,{"v":1,"d":"1.00"},{"v":0.5936576460572622,"d":"0.59"},{"v":0.7348044281548929,"d":"0.73"},1,0.22239463810778715,0.10803250756616024,1701363.25,1010027.3020833334,1250169.25,285185.2652243143,698406.1208943867,245736.37904180595,0.16762162061765135,0.6914725170832698,0.1965624886724785,0,0.8398241560666342,1.436496825567069,"n158"]
[247.002657339891,8.326996358235666,"C3H10N3O6PS",1,"N-Phosphotaurocyamine",6,"Amino Acid Metabolism","Taurine and hypotaurine metabolism",1144122,{"v":1,"d":"1.00"},{"v":1.2450252727565905,"d":"1.25"},{"v":0.734253504603184,"d":"0.73"},1,0.13628353871142254,0.07168432696122587,820423.9583333334,1021448.5625,602399.1666666666,121143.0289136781,141227.35622358136,89668.94561865137,0.14765905807989388,0.13826183853832713,0.14885303728892615,0,1.167243158648339,2.092555426594174,"p1144"]
[110.036817514518,10.72779710557725,"C6H6O2",5,"p-Benzenediol",6,"Amino Acid Metabolism","Tyrosine metabolism__gamma-Hexachlorocyclohexane degradation__Bisphenol A degradation__2,4-Dichlorobenzoate degradation__Riboflavin metabolism",3236512,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.7274521443044069,"d":"0.73"},1,"NA",0.2811397449952865,2353455.5,0,1712026.25,764983.083695636,"NA",197948.80465322497,0.3250467594121223,"NA",0.11562252894967293,0,"low",0.6589410396751012,"p2238"]
[264.110942577432,4.839350043402766,"C13H16N2O4",4,"alpha-N-Phenylacetyl-L-glutamine",6,"Amino Acid Metabolism","Phenylalanine metabolism",700988,{"v":1,"d":"1.00"},{"v":0.47015746420544413,"d":"0.47"},{"v":0.7095792845663876,"d":"0.71"},1,0.08313099114579818,0.3269028756448782,518209.0416666667,243639.84895833334,367710.4010416667,158522.13142051443,53090.040340422915,171263.3299141338,0.30590383160948853,0.21790376478809192,0.4657560118750279,0,2.697464258051989,0.41589564510826804,"n922"]
[231.074317842142,10.794611047815383,"C9H13NO6",2,"N-Succinyl-L-glutamate 5-semialdehyde",6,"Amino Acid Metabolism","Arginine and proline metabolism",223009,{"v":1,"d":"1.00"},{"v":0.7879974440043114,"d":"0.79"},{"v":0.707283962933914,"d":"0.71"},1,0.2719431678649011,0.06187987570522746,208407.04166666666,164224.21614583334,147402.95833333334,5863.609187621737,51071.37114553714,28857.557423367474,0.02813536980674671,0.31098562894150195,0.1957732582144635,0,0.738693967842756,4.29168980237788,"n676"]
[180.089889495839,7.133526399400483,"C9H12N2O2",5,"3-Hydroxykynurenamine",6,"Amino Acid Metabolism","Tryptophan metabolism",2021828,{"v":1,"d":"1.00"},{"v":1.081857628510641,"d":"1.08"},{"v":0.7039090492226908,"d":"0.70"},1,0.5819066843931728,0.08215477882409294,1602786.375,1733986.6666666667,1128215.8333333333,64306.8224404738,347030.2887341552,264217.9922705376,0.0401218923766268,0.20013434670825334,0.23419099826839068,0,0.13818859886764556,3.0456769932831373,"p473"]
[138.042943627414,7.1204267035590165,"C6H6N2O2",3,"Urocanate",6,"Amino Acid Metabolism","Histidine metabolism",1074908,{"v":1,"d":"1.00"},{"v":0.3388935560524668,"d":"0.34"},{"v":0.5694765565235117,"d":"0.57"},1,0.04329955539876267,0.10488197748932789,813926.2291666666,275834.3541666667,463511.90625,228953.19172875182,79538.71477729666,81224.21233962434,0.2812947703665529,0.2883568111651429,0.17523651764797432,0,4.928727200640855,2.0805925320311314,"n873"]
[208.084849314421,7.132055551034433,"C10H12N2O3",2,"Formyl-5-hydroxykynurenamine",6,"Amino Acid Metabolism","Tryptophan metabolism",1507402,{"v":1,"d":"1.00"},{"v":0.9828102713862388,"d":"0.98"},{"v":0.5210546988430038,"d":"0.52"},1,0.9116102862104082,0.053453919317700604,1279712.8541666667,1257714.9375,666800.3958333334,207806.10809878889,245722.78724146617,307259.0520738704,0.1623849502036218,0.19537240110219029,0.46079614528403745,0,4.6725956746892835E-3,2.7302680153189063,"n166"]
[236.079469790764,8.4175870542173,"C11H12N2O4",2,"L-Formylkynurenine",6,"Amino Acid Metabolism","Tryptophan metabolism",1427922,{"v":1,"d":"1.00"},{"v":0.14734573974993162,"d":"0.15"},{"v":0.45102042767938866,"d":"0.45"},1,2.1176725015834234E-3,1.9585877923574482E-3,1416062.7083333333,208650.80729166666,638673.2083333334,11687.597407577876,101909.20882912788,67548.3037340613,0.008253587456825168,0.48841991148719627,0.10576348413037986,0,138.5507960185763,128.5989428638395,"p1139"]
[150.016387112514,12.6848333288122,"C4H6O6",3,"(R,R)-Tartaric acid",6,"Carbohydrate Metabolism","Glyoxylate and dicarboxylate metabolism",8445886,{"v":1,"d":"1.00"},{"v":0.9938547296803398,"d":"0.99"},{"v":1.2366182035317559,"d":"1.24"},1,0.9901364948289291,0.8144202674089425,2895689,2877894.2083333335,3580861.7291666665,1827208.631011231,1456115.8673755927,4215232.072380305,0.631009970687885,0.5059657381286676,1.1771557773500705,0,5.8006347729719029E-5,0.02224212336545574,"n1354"]
[164.06854454956,9.1349577501085,"C6H12O5",25,"L-Rhamnulose",6,"Carbohydrate Metabolism","Fructose and mannose metabolism",650206,{"v":1,"d":"1.00"},{"v":0.7902849465618977,"d":"0.79"},{"v":1.0822705233378294,"d":"1.08"},1,0.1568397547062493,0.5292497439905923,551018.15625,435461.3541666667,596350.7083333334,94229.62131653723,53093.49619172443,61307.757681160605,0.1710100116443073,0.12192470280934194,0.10280487106739934,0,1.1414954439868545,0.1626097964152103,"n205"]
[180.06341062401,13.5932699924045,"C6H12O6",57,"D-Mannose",6,"Carbohydrate Metabolism","Fructose and mannose metabolism__Galactose metabolism",2606185,{"v":1,"d":"1.00"},{"v":0.583306640522807,"d":"0.58"},{"v":1.0647302189265018,"d":"1.06"},1,0.22899288130583662,0.8959502024895575,1414693.7708333333,825200.2708333334,1506267.2083333333,599665.1815426307,86768.68183243793,952570.9572741677,0.4238833830373018,0.1051486347002941,0.6324050288050658,0,0.9465456357311368,0.006618596873942968,"n1686"]
[190.011389705118,12.60418147334345,"C6H6O7",1,"Oxalosuccinate",6,"Carbohydrate Metabolism","Citrate cycle (TCA cycle)",1061125,{"v":1,"d":"1.00"},{"v":1.013728147073522,"d":"1.01"},{"v":1.0544553233909115,"d":"1.05"},1,0.9771712455274776,0.9493494326879255,432496.8385416667,438434.21875,456048.59375,267992.0009031634,203172.2306952709,526683.8159418934,0.6196392135646677,0.4634041368270161,1.1548852976632895,0,3.1169671934290624E-4,1.5883747622599453E-3,"n2350"]
[329.931307183267,23.762666829427,"C6H18O24P6",2,"myo-Inositol hexakisphosphate",6,"Carbohydrate Metabolism","Inositol phosphate metabolism",2444109,{"v":1,"d":"1.00"},{"v":0.9342648694405038,"d":"0.93"},{"v":1.018844204483337,"d":"1.02"},1,0.5869397205041459,0.8372444259887846,2166585.6666666665,2024164.875,2207413.25,296058.72913814837,295277.3647770908,87186.88581002306,0.1366475988893808,0.14587614300791124,0.03949731017063663,0,0.1160131588240153,0.01749974686295091,"n1745"]
[424.036931550699,12.00518866644965,"C12H18N4O7P2S",1,"Thiamin diphosphate",6,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Alanine and aspartate metabolism__Valine, leucine and isoleucine degradation__Butanoate metabolism__Thiamine metabolism",2362142,{"v":1,"d":"1.00"},{"v":0.9171211358191781,"d":"0.92"},{"v":1.0118954001454965,"d":"1.01"},1,0.5078284589450204,0.9356424036249191,1982005.625,1817739.25,2005582.375,283935.6416921084,269673.6515065188,378177.09418325516,0.1432567284929418,0.148356620184396,0.18856223453960855,0,0.17596750047169757,2.4855557794035313E-3,"p327"]
[162.052848814747,11.215251125759533,"C6H10O5",{"$f":"COUNTIF(DBform,$C386)","v":25},"2-Dehydro-3-deoxy-L-rhamnonate",6,{"$f":"HYPERLINK(colGlink&MID($E386,IFERROR(FIND(\"]\",$E386),0)+1,256),INDEX(DB,MATCH($E386,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Carbohydrate Metabolism"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E386,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E386,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Fructose and mannose metabolism"},9413064,{"v":1,"d":"1.00"},{"v":0.9797489595107579,"d":"0.98"},{"v":0.9582436522999825,"d":"0.96"},1,0.7380812833099688,0.6545953106050366,8424842.833333334,8254231,8073052.166666667,220361.1649657855,753571.8740591371,1161747.4414798934,0.026156115826151075,0.09129522472282846,0.14390436448270524,0,0.047220959356773555,0.08851040105420518,"n296"]
[366.070875692732,11.588135217737266,"C13H19O10P",1,"Salicin 6-phosphate",6,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis",451455,{"v":1,"d":"1.00"},{"v":0.8811290177532158,"d":"0.88"},{"v":0.9252198067745611,"d":"0.93"},1,0.6175373820725466,0.625137094547183,354789.59375,312615.40625,328258.359375,40646.07865617572,121818.0988509193,74605.25855034954,0.11456389751052477,0.3896740097111554,0.22727603553614614,0,0.10785160923481617,0.09752032223804545,"n1224"]
[178.047790680295,10.261487748887799,"C6H10O6",26,"D-Glucono-1,5-lactone",6,"Carbohydrate Metabolism","Pentose phosphate pathway",40821132,{"v":1,"d":"1.00"},{"v":1.1987321476780208,"d":"1.20"},{"v":0.9251124391958966,"d":"0.93"},1,0.09878054896801206,0.3252901333373888,30581269.333333332,36658750.666666664,28291112.666666668,712395.4511205486,3684040.7649803837,3075990.5318998056,0.023295156370244038,0.10049553511735562,0.10872638938390071,0,2.623342454036903,0.5261008294534834,"n483"]
[383.557814358958,10.594613082320599,"C21H36N7O16P3S",1,"CoA",6,"Carbohydrate Metabolism","Citrate cycle (TCA cycle)__Fatty acid metabolism__Pantothenate and CoA biosynthesis",2872108,{"v":1,"d":"1.00"},{"v":1.0944330606946688,"d":"1.09"},{"v":0.9241704967199946,"d":"0.92"},1,0.45513746952492384,0.4793137646242971,2333736,2554117.8333333335,2156769.9583333335,293177.7095175169,354879.902635767,261400.71429716365,0.12562591035040677,0.13894421706167706,0.12120009057394503,0,0.22921083766752676,0.20298333481049433,"n1399"]
[180.063440371661,10.250638902452248,"C6H12O6",57,"myo-Inositol",6,"Carbohydrate Metabolism","Inositol metabolism__Galactose metabolism__Ascorbate and aldarate metabolism__Streptomycin biosynthesis__Inositol phosphate metabolism",97177496,{"v":1,"d":"1.00"},{"v":1.0872239690440464,"d":"1.09"},{"v":0.9230942591246135,"d":"0.92"},1,0.11571938640066098,0.13289988387214194,84057842.66666667,91389701.33333333,77593312,2926404.6409186134,5131490.265855134,4819079.771913306,0.034814177334092894,0.05614954629448475,0.06210689617055276,0,1.540465822034438,1.3146778585458905,"n482"]
[159.053131565715,11.06149542914495,"C6H9NO4",3,"4-Methylene-L-glutamate",6,"Carbohydrate Metabolism","C5-Branched dibasic acid metabolism",2258415,{"v":1,"d":"1.00"},{"v":0.9287401157136094,"d":"0.93"},{"v":0.910237152807859,"d":"0.91"},1,0.5758347797732085,0.24603877941749414,2021917.1666666667,1877835.5833333333,1840424.125,53155.83014477229,375489.7370458827,196005.33758114057,0.026289815933659148,0.19995879318643722,0.10650009142927344,0,0.1443455645340375,0.798662010804663,"n592"]
[166.047769545307,11.1093610297309,"C5H10O6",8,"L-Arabinonate",6,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism",2574618,{"v":1,"d":"1.00"},{"v":0.8680181941560389,"d":"0.87"},{"v":0.906731910474139,"d":"0.91"},1,0.08832771110380094,0.21799321397098842,2497486.9166666665,2167864.0833333335,2264551.0833333335,72872.50413064919,198045.24995760567,231810.17614126758,0.029178332684885615,0.09135501228153056,0.10236473703214138,0,2.4398280890357484,0.9189237541322223,"n591"]
[190.083988865648,9.250225694444433,"C8H14O5",2,"(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate",6,"Carbohydrate Metabolism","Butanoate metabolism",457434,{"v":1,"d":"1.00"},{"v":0.6807661618570697,"d":"0.68"},{"v":0.899997464002086,"d":"0.90"},1,0.01585793584889082,0.005840422715555481,451827.3958333333,307588.8020833333,406643.5104166667,5174.101924480668,33612.88639020464,9890.410905776429,0.011451501109041319,0.10927864136321222,0.0243220674925864,0,17.987910752718808,16.386210463397614,"n1960"]
[146.021522513422,12.20325222439235,"C5H6O5",7,"Methyloxaloacetate",6,"Carbohydrate Metabolism","C5-Branched dibasic acid metabolism",4860412,{"v":1,"d":"1.00"},{"v":2.0610159260621375,"d":"2.06"},{"v":0.8989718464458666,"d":"0.90"},1,0.2282014946833738,0.7885529589643562,1709399.3333333333,3523099.25,1536701.875,415237.6939515777,1851312.747670673,924421.7325689595,0.24291438861267314,0.525478454139682,0.6015621817139772,0,0.9138075831728306,0.029040948820737787,"n557"]
[194.079043634412,9.939964803059883,"C7H14O6",18,"3-O-Methyl-myo-inositol",6,"Carbohydrate Metabolism","Inositol phosphate metabolism",552360,{"v":1,"d":"1.00"},{"v":0.71572003838914,"d":"0.72"},{"v":0.8540880469830489,"d":"0.85"},1,0.019697812469970953,0.09993998231460317,499501.0729166667,357502.9270833333,426617.8958333333,47125.409333955744,23053.439113573193,19963.553202109604,0.09434496118052949,0.06448461639643996,0.04679492678832385,0,7.326137387338447,2.0279696277622747,"n420"]
[276.024655997343,13.05645921495225,"C6H13O10P",2,"6-Phospho-D-gluconate",6,"Carbohydrate Metabolism","Pentose phosphate pathway",315079,{"v":1,"d":"1.00"},{"v":1.6001445167005937,"d":"1.60"},{"v":0.8317471989860258,"d":"0.83"},1,0.2883928264957922,0.3376063475539074,131454.67447916666,210346.4765625,109337.05729166667,26841.872840466243,96005.15672935676,22552.46927161661,0.20419108675150405,0.45641438020869757,0.20626555927379517,0,0.6263075528925308,0.39800584731594063,"n1976"]
[194.078972692074,11.485159188729734,"C7H14O6",18,"1-O-Methyl-myo-inositol",6,"Carbohydrate Metabolism","Inositol phosphate metabolism",1031325,{"v":1,"d":"1.00"},{"v":0.6733779138903502,"d":"0.67"},{"v":0.8297588530984755,"d":"0.83"},1,0.01615778249714838,0.14438217854995156,956153,643852.3125,793376.4166666666,81403.83866368707,102801.49926040719,125527.53527191852,0.08513683339767493,0.159666273250214,0.15821939326015827,0,5.672185679306727,1.1837256742541213,"n379"]
[104.047345472594,7.445434434678817,"C4H8O3",13,"4-Hydroxybutanoic acid",6,"Carbohydrate Metabolism","Butanoate metabolism",582180,{"v":1,"d":"1.00"},{"v":0.23471901055071365,"d":"0.23"},{"v":0.821309070668451,"d":"0.82"},1,0.02089745461503693,0.28661251074380334,473357.59375,111106.02604166667,388772.8854166667,96322.27191914152,14124.278050203919,66401.51459098578,0.2034873279544626,0.12712432037580995,0.17079769984426788,0,13.84611346160832,0.5227222233844169,"n2519"]
[621.061565378848,13.061046346028633,"C17H25N3O18P2",4,"UDP-N-acetyl-D-mannosaminouronate",6,"Carbohydrate Metabolism","Aminosugars metabolism",1298243,{"v":1,"d":"1.00"},{"v":0.7848981729709793,"d":"0.78"},{"v":0.8129694948517175,"d":"0.81"},1,0.12088494708418814,0.13928281558736946,1231753.8333333333,966801.3333333334,1001378.2916666666,58425.61615921133,185121.73698636494,174742.8428059237,0.0474328673295879,0.19147857021266512,0.17450232770183832,0,1.8628742579863389,1.5633301145002063,"n1469"]
[214.024287102448,11.065994375723367,"C5H11O7P",6,"2-Deoxy-D-ribose 5-phosphate",6,"Carbohydrate Metabolism","Pentose phosphate pathway",213560,{"v":1,"d":"1.00"},{"v":0.7912701274934791,"d":"0.79"},{"v":0.8082833312626326,"d":"0.81"},1,0.1764864472670771,0.09048884317860628,206879.453125,163697.53125,167217.21354166666,6663.602159492284,36914.18679093163,23533.70514141769,0.032210072381939375,0.2255024037873609,0.14073733584583165,0,1.3252294450177575,2.6295403456873774,"n1708"]
[232.03474629181,12.063553647641783,"C5H13O8P",6,"D-Ribitol 5-phosphate",6,"Carbohydrate Metabolism","Pentose and glucuronate interconversions",3432317,{"v":1,"d":"1.00"},{"v":0.48583894344097817,"d":"0.49"},{"v":0.8071274826196039,"d":"0.81"},1,1.8836670967214398E-3,0.15653639055506072,3217753.6666666665,1563310.0416666667,2597137.4166666665,262314.68693707656,152732.5342433497,507524.75442732987,0.08152105913340887,0.09769817257779488,0.19541698146982142,0,29.708008955741192,1.1800731994128726,"n1316"]
[130.026635109282,10.2909067111545,"C5H6O4",7,"2,5-Dioxopentanoate",6,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism__Arginine and proline metabolism",1616797,{"v":1,"d":"1.00"},{"v":1.0034046875621745,"d":"1.00"},{"v":0.7928463182008944,"d":"0.79"},1,0.9814544798997901,0.15240974343328417,1386385.1666666667,1391105.375,1099190.375,231091.1590295708,236388.0255176658,93499.16582858172,0.1666861162292952,0.1699281950640625,0.08506184911652062,0,2.0387877778370135E-4,1.3272276015857531,"n491"]
[342.115804817551,13.044914867259832,"C12H22O11",42,"Maltose",6,"Carbohydrate Metabolism","Starch and sucrose metabolism",195602,{"v":1,"d":"1.00"},{"v":0.9618589833965449,"d":"0.96"},{"v":0.7694624971774493,"d":"0.77"},1,0.9278814698894237,0.1639675632166928,115074.88020833333,110685.80729166667,88545.8046875,13940.93840681088,73611.7769590977,21884.949627740527,0.12114666886093638,0.6650516336310788,0.24715964471696786,0,0.003431999265325915,1.0452859477506184,"n1978"]
[134.057946430623,7.12057022821335,"C5H10O4",8,"Deoxyribose",6,"Carbohydrate Metabolism","Pentose phosphate pathway",31387118,{"v":1,"d":"1.00"},{"v":0.8048683948003562,"d":"0.80"},{"v":0.7605284657329705,"d":"0.76"},1,0.492219260397577,0.23859459219275095,25454769.333333332,20487739.333333332,19359076.666666668,6110822.550487404,9400417.492777722,4320155.565171851,0.24006591733224653,0.45883136932942836,0.22315917435310795,0,0.19625635804061925,0.6634563770516749,"n134"]
[262.045237409249,12.2113187154134,"C6H15O9P",3,"Sorbitol 6-phosphate",6,"Carbohydrate Metabolism","Fructose and mannose metabolism",3671184,{"v":1,"d":"1.00"},{"v":0.032613508411318874,"d":"0.03"},{"v":0.7548852611243685,"d":"0.75"},1,0.000882098497260584,0.028212168223236116,3367842.8333333335,109837.17057291667,2542334.9166666665,320558.7108774249,138199.372277178,269917.61364816764,0.09518220616018203,1.2582204326306161,0.10616918010238593,0,87.10705941265613,3.8804743829479738,"n1847"]
[194.042652554256,12.661302218967,"C6H10O7",16,"D-Glucuronate",6,"Carbohydrate Metabolism","Pentose and glucuronate interconversions__Ascorbate and aldarate metabolism__Starch and sucrose metabolism__Inositol phosphate metabolism",393855,{"v":1,"d":"1.00"},{"v":0.9175302444227132,"d":"0.92"},{"v":0.7405049926872995,"d":"0.74"},1,0.6951018438518255,0.2567614631647929,297470.4791666667,272938.1614583333,220278.375,85519.32810490266,50059.63820955424,40202.13399571379,0.2874884537937222,0.18341018325206362,0.18250604034878046,0,0.061289598374142336,0.6672761906807909,"n1505"]
[169.998005938412,11.981144544813366,"C3H7O6P",7,"D-Glyceraldehyde 3-phosphate",6,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Pentose phosphate pathway__Inositol metabolism__Pentose and glucuronate interconversions__Fructose and mannose metabolism__Galactose metabolism__Biosynthesis of steroids__Clavulanic acid biosynthesis__Methane metabolism",3114015,{"v":1,"d":"1.00"},{"v":0.42233216189656025,"d":"0.42"},{"v":0.7357475351959217,"d":"0.74"},1,0.02527387909888359,0.17477518420448987,2542118.0416666665,1073618.2083333333,1870357.0833333333,540410.5665078921,273526.8227950394,446304.21591284906,0.21258279814323155,0.25477103561764086,0.2386197907821162,0,5.878233665922269,0.9186365565985749,"n35"]
[106.026564928157,10.23199211968315,"C3H6O4",2,"D-Glycerate",6,"Carbohydrate Metabolism","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism",5429929,{"v":1,"d":"1.00"},{"v":0.15955016487822377,"d":"0.16"},{"v":0.7122377113207838,"d":"0.71"},1,4.3757712374376727E-4,0.004410036525022181,5255596,838531.2083333334,3743233.6666666665,269580.4443802443,90567.3903149167,338845.7435871735,0.05129398157321154,0.10800717899925116,0.09052219918958845,0,241.2389945835193,12.19925952992038,"n485"]
[663.10874706227,11.2987648292824,"C21H27N7O14P2",1,"NAD+",6,"Energy Metabolism","Oxidative phosphorylation__Glutamate metabolism__Nicotinate and nicotinamide metabolism",8085671,{"v":1,"d":"1.00"},{"v":0.9080887927248217,"d":"0.91"},{"v":1.0320494616625093,"d":"1.03"},1,0.5280702722908908,0.8376398044928597,6472272,5877397.666666667,6679704.833333333,990747.5864381401,1114397.292480373,1301775.674766715,0.15307570300477794,0.1896072642490426,0.1948852093389728,0,0.1591551623839901,0.016078159065767393,"p14"]
[161.068848396012,10.957516649034284,"C6H11NO4",10,"N-Methyl-L-glutamate",6,"Energy Metabolism","Methane metabolism",27095326,{"v":1,"d":"1.00"},{"v":0.8626668038229064,"d":"0.86"},{"v":0.8710410074001055,"d":"0.87"},1,0.16882165133465496,0.06890346723003755,26007647.333333332,22435934,22653727.333333332,1502558.3752524809,3047962.37957295,1779156.1474466976,0.0577737138617183,0.13585181608989177,0.07853701606219994,0,1.1047285517415302,2.074242489306375,"p931"]
[743.074205079547,12.4103519015842,"C21H28N7O17P3",1,"NADP+",6,"Energy Metabolism","Photosynthesis__Glutathione metabolism__Nicotinate and nicotinamide metabolism",1294011,{"v":1,"d":"1.00"},{"v":1.0316689186780417,"d":"1.03"},{"v":0.8709547165870237,"d":"0.87"},1,0.8459640049632642,0.47099638495180607,1045469.7291666666,1078578.625,910556.7916666666,106049.89483217456,246802.8382167826,258123.35757991634,0.10143755660597256,0.2288222967674541,0.28347859237582756,0,0.0151916020918527,0.2337293930986354,"p535"]
[372.545562486029,12.457238995587383,"C21H30N7O17P3",1,"NADPH",6,"Energy Metabolism","Photosynthesis__Glutathione metabolism",1719556,{"v":1,"d":"1.00"},{"v":1.778163760218697,"d":"1.78"},{"v":0.6698318598805025,"d":"0.67"},1,0.10561491791235952,0.14414200478274125,732246.4166666666,1302054.0416666667,490481.9791666667,171997.58990374446,380195.1968278175,153179.0060567202,0.23489031286313722,0.291996479916576,0.31230302551986255,0,1.8645714313618,1.1018543285540265,"n77"]
[340.334318354549,3.543743303087017,"C22H44O2",4,"Docosanoic acid",6,"Lipid Metabolism","Biosynthesis of unsaturated fatty acids",867024,{"v":1,"d":"1.00"},{"v":1.0050798666555532,"d":"1.01"},{"v":0.9670573838287863,"d":"0.97"},1,0.9682855644023669,0.8083886691992461,710353.2916666666,713961.7916666666,686952.3958333334,135684.97756266547,41120.786769662256,71193.27925021983,0.19101055651380816,0.05759522043003201,0.10363640869736854,0,6.4778155467781783E-4,0.02332315464848887,"n2319"]
[155.034851585251,14.056316714816615,"C3H10NO4P",3,"N-Methylethanolamine phosphate",6,"Lipid Metabolism","Glycerophospholipid metabolism",459580,{"v":1,"d":"1.00"},{"v":0.842282265725718,"d":"0.84"},{"v":0.8470880940341444,"d":"0.85"},1,0.15332246100340507,0.1126688505018485,411199.9270833333,346346.40625,348322.5625,42704.47726433679,47261.00828860991,29616.680376016437,0.10385331915606676,0.13645589339389866,0.08502659191368471,0,1.0366511688844209,1.4638379379044788,"p1988"]
[228.03992267622,11.93315169722945,"C6H13O7P",1,"(R)-5-Phosphomevalonate",6,"Lipid Metabolism","Biosynthesis of steroids",4568403,{"v":1,"d":"1.00"},{"v":1.0448671897702153,"d":"1.04"},{"v":0.8372280133304301,"d":"0.84"},1,0.5995476728281715,0.17317988277494256,3870892.8333333335,4044568.9166666665,3240819.9166666665,243953.13461122924,453896.15685613547,546016.0976452723,0.06302244601309574,0.11222361794497847,0.16848085104552032,0,0.1135948127727259,1.1100112718979862,"n30"]
[284.271526358301,3.59013665093315,"C18H36O2",12,"Octadecanoic acid",6,"Lipid Metabolism","Fatty acid biosynthesis__Biosynthesis of unsaturated fatty acids",66187244,{"v":1,"d":"1.00"},{"v":1.1473908572616818,"d":"1.15"},{"v":0.8271462237510477,"d":"0.83"},1,0.17903243783472014,0.22428254827383162,56989957.333333336,65389756,47139028,7188076.679677047,742861.3027153858,9289694.018515788,0.12612883069264472,0.011360514982123282,0.19707012241567196,0,1.3511341784884792,0.703363168579208,"n641"]
[228.209120395784,3.6764877827962166,"C14H28O2",15,"Tetradecanoic acid",6,"Lipid Metabolism","Fatty acid biosynthesis",11617837,{"v":1,"d":"1.00"},{"v":0.9110666183977271,"d":"0.91"},{"v":0.8025908759550471,"d":"0.80"},1,0.4530944101952561,0.11759854497067358,10696549.666666666,9745269.333333334,8584953.166666666,825682.4084364058,1716520.8268909364,1490571.1865558713,0.07719147147135257,0.17613888012511264,0.17362601258483332,0,0.2494171965698808,1.5356490458332759,"n442"]
[477.054858840109,12.258216462311916,"C12H21N3O13P2",1,"CDP-glycerol",6,"Lipid Metabolism","Glycerophospholipid metabolism",666029,{"v":1,"d":"1.00"},{"v":1.2167116627899996,"d":"1.22"},{"v":0.6721318402719467,"d":"0.67"},1,0.3288074133552038,0.02797998753080476,438664.3333333333,533728.0104166666,294840.265625,39625.213539082455,128703.41281875032,57079.815996857484,0.09033151439046208,0.2411404503920923,0.1935957284391267,0,0.498331361115164,4.284224512950599,"n572"]
[172.146439858123,3.8873444790310163,"C10H20O2",9,"Decanoic acid",6,"Lipid Metabolism","Fatty acid biosynthesis",1549834,{"v":1,"d":"1.00"},{"v":1.1970600545184784,"d":"1.20"},{"v":0.6257628605587375,"d":"0.63"},1,0.15831749198935424,0.011347552936621074,1168457.0416666667,1398713.25,731177.0208333334,106282.60071255255,188699.61613712116,128461.26413609182,0.09095978450431767,0.13490943632450839,0.17569105767257648,0,1.1303608556636453,6.878618546131268,"n1892"]
[254.224672210153,3.6496233283148833,"C16H30O2",19,"(9Z)-Hexadecenoic acid",6,"Lipid Metabolism","Fatty acid biosynthesis",617657,{"v":1,"d":"1.00"},{"v":0.6074075438667781,"d":"0.61"},{"v":0.4901186633851393,"d":"0.49"},1,0.12188768121613722,0.06967789572198138,524734.4895833334,318727.6875,257182.16666666666,142576.38852094722,35899.691869039656,50521.9795323338,0.2717114871449756,0.11263436870083543,0.19644433432981862,0,1.9632311052332994,3.1286141014380338,"n467"]
[312.303133119121,3.5729844156901,"C20H40O2",11,"[FA (20:0)] eicosanoic acid",6,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",9829191,{"v":1,"d":"1.00"},{"v":0.7864152735907319,"d":"0.79"},{"v":0.9987283174224804,"d":"1.00"},1,0.058162939299474824,0.990448713991581,8855852.5,6964377.666666667,8844590.666666666,890511.5316910556,870432.7546571752,1234796.3018094636,0.10055627413521799,0.1249835658429746,0.13961033905878106,0,2.307190415147368,5.4721103214088636E-5,"n644"]
[148.073628725204,8.18523783365885,"C6H12O4",14,"[FA methyl,hydroxy(5:0)] 3R-methyl-3,5-dihydroxy-pentanoic acid",6,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",1415831,{"v":1,"d":"1.00"},{"v":0.31859385908129595,"d":"0.32"},{"v":0.8433246356788006,"d":"0.84"},1,0.009850985735425356,0.2558814272457478,1197561.0416666667,381535.59375,1009932.7291666666,189322.57877117465,71963.48972004153,153268.1188324778,0.1580901283392545,0.18861540285857414,0.1517607206956696,0,16.232778978836592,0.593324091365983,"n1228"]
[310.287467448247,3.5794985877143,"C20H38O2",16,"[FA (20:0)] 11Z-eicosenoic acid",6,"Lipids: Fatty Acyls","Biosynthesis of unsaturated fatty acids",781076,{"v":1,"d":"1.00"},{"v":0.315085766019375,"d":"0.32"},{"v":0.3154259213331296,"d":"0.32"},1,2.137368214545392E-3,0.004848102945764757,705697.8541666666,222355.34895833334,222595.39583333334,86500.87255018154,60806.596220451844,34609.31298603823,0.1225749405917173,0.27346585771519377,0.15548081242413342,0,20.89653453433377,26.887380180121617,"n462"]
[249.040240983227,10.985450009946467,"C8H12NO6P",1,"Pyridoxine phosphate",6,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism",201130,{"v":1,"d":"1.00"},{"v":0.9659316625669987,"d":"0.97"},{"v":1.1373641974609034,"d":"1.14"},1,0.5697089900103094,0.34390823216942634,157164.65625,151810.31770833334,178753.453125,12070.275171908299,8673.767614928316,30175.683544760916,0.07680018815876931,0.05713556065137058,0.1688117517017109,0,0.12976729227006945,0.441249920836451,"n810"]
[358.09661308091,8.929864954065383,"C11H23N2O7PS",1,"Pantetheine 4'-phosphate",6,"Metabolism of Cofactors and Vitamins","Pantothenate and CoA biosynthesis",806288,{"v":1,"d":"1.00"},{"v":0.7943707791158314,"d":"0.79"},{"v":1.1266089318527532,"d":"1.13"},1,0.3074110096447493,0.2579583183223333,639747.3541666666,508196.6041666667,720745.0833333334,58114.467692587095,168206.00462449508,86269.78643117328,0.09083971557535687,0.33098608539566454,0.11969528259865334,0,0.5464255937950661,0.6063561150560682,"n1728"]
[131.021776624131,9.139984842936183,"C4H5NO4",3,"Iminoaspartate",6,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",1705922,{"v":1,"d":"1.00"},{"v":0.7325242280665538,"d":"0.73"},{"v":1.0224686276376453,"d":"1.02"},1,0.008194731926762074,0.7402045683912268,1528375.5,1119572.0833333333,1562716,24027.109490180566,80296.6008719127,155441.50971622532,0.015720684799108965,0.07172079588912524,0.09946881564930884,0,23.789878247993958,0.047667753130641935,"n197"]
[226.095502314866,7.484418572319867,"C10H14N2O4",2,"Porphobilinogen",6,"Metabolism of Cofactors and Vitamins","Porphyrin and chlorophyll metabolism",1012293,{"v":1,"d":"1.00"},{"v":0.4185920013319264,"d":"0.42"},{"v":1.0159468810810017,"d":"1.02"},1,0.004313081818363406,0.8853021763730178,877926.375,367492.9583333333,891926.5625,111945.07364319552,99786.52935068843,111197.7611890853,0.12751077633724756,0.27153317386881026,0.12467143133108036,0,11.585294257032572,0.007872758628794892,"n2092"]
[226.047782679796,11.942288773148134,"C10H10O6",3,"Chorismate",6,"Metabolism of Cofactors and Vitamins","Ubiquinone biosynthesis__Phenylalanine, tyrosine and tryptophan biosynthesis__Folate biosynthesis__Biosynthesis of siderophore group nonribosomal peptides",884246,{"v":1,"d":"1.00"},{"v":1.03862148219174,"d":"1.04"},{"v":0.9498065398491915,"d":"0.95"},1,0.8443654522202448,0.7074130142034207,656320.5625,681668.6354166666,623377.5625,85420.65481735539,185423.33711192617,111937.7036064417,0.13015081302950246,0.27201388985513036,0.17956646234992088,0,0.015416216189148733,0.05473624870819323,"n42"]
[278.126497159505,4.68298147696035,"C14H18N2O4",3,"alpha-Ribazole",6,"Metabolism of Cofactors and Vitamins","Riboflavin metabolism__Porphyrin and chlorophyll metabolism",3059910,{"v":1,"d":"1.00"},{"v":0.9257871813985489,"d":"0.93"},{"v":0.9333690615440611,"d":"0.93"},1,0.6195679524548929,0.6414729834655646,2542031.0833333335,2353379.7916666665,2372653.1666666665,476647.7939898563,373219.8869499201,326021.07243295334,0.18750667413745156,0.15858888916761085,0.13740780869838612,0,0.09710954874883494,0.08602804571242577,"p1502"]
[136.063691399742,13.8958151075575,"C7H8N2O",3,"1-Methylnicotinamide",6,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",281246,{"v":1,"d":"1.00"},{"v":0.821177098479672,"d":"0.82"},{"v":0.8907838984666422,"d":"0.89"},1,0.27299301683261334,0.40692975152588085,266375.5104166667,218741.46875,237283.015625,5493.606608297202,55198.32956754103,48357.192279792405,0.02062354230576249,0.2523450623376188,0.20379542190333458,0,0.737398730865801,0.3573309356035473,"p1980"]
[785.158364891096,9.61139085557725,"C27H33N9O15P2",1,"FAD",6,"Metabolism of Cofactors and Vitamins","Riboflavin metabolism",1530581,{"v":1,"d":"1.00"},{"v":0.7188771896493298,"d":"0.72"},{"v":0.8696106991307747,"d":"0.87"},1,0.016242078966099208,0.1510457274906379,1419386.3333333333,1020364.4583333334,1234313.5416666667,119622.6179023761,124909.00514224834,134880.49482883356,0.08427770163282497,0.12241606822161868,0.10927571502351612,0,5.3229259206493,1.0538306093723888,"n2149"]
[214.131801098246,9.11214853922525,"C10H18N2O3",2,"Dethiobiotin",6,"Metabolism of Cofactors and Vitamins","Biotin metabolism",14284861,{"v":1,"d":"1.00"},{"v":0.9519145829710867,"d":"0.95"},{"v":0.8655018284614048,"d":"0.87"},1,0.6208558635276309,0.12443884089735958,12780964.333333334,12166386.333333334,11061948,152075.26611630095,1834691.1477088844,1174640.7698053904,0.011898575267883486,0.1508000072858296,0.1061875150566058,0,0.111443425305146,2.1063516093774437,"p242"]
[139.026932342892,11.133011135525168,"C6H5NO3",7,"6-Hydroxynicotinate",6,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",804490,{"v":1,"d":"1.00"},{"v":0.9563214776926545,"d":"0.96"},{"v":0.8527279686657399,"d":"0.85"},1,0.7443217751483843,0.3554327910291071,679320.3333333334,649648.625,579275.4479166666,41348.37582702122,134123.6532864007,145175.25821259647,0.06086727247531413,0.20645568715919424,0.2506152448454558,0,0.044693502828201254,0.43926882739327405,"n1700"]
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[627.579982090228,3.691112942165783,"C38H77NO5",1,"N-(2-hydroxyicosanoyl)-phytosphingosine",5,0,0,2175099,{"v":1,"d":"1.00"},{"v":0.9113428988117586,"d":"0.91"},{"v":1.3830475843466807,"d":"1.38"},1,0.4605534960366289,0.03833931888128931,1500119.5416666667,1367123.2916666667,2074736.7083333333,235939.00870916116,144039.59588649918,90408.15331182738,0.15728013811954453,0.10535962393772094,0.04357572358395952,0,0.23147405927546766,5.172000187116986,"p752"]
[141.115399179675,4.49608442518445,"C8H15NO",9,"conhydrinone",5,0,"gamma-coniciene and coniine biosynthesis",290626,{"v":1,"d":"1.00"},{"v":1.6994328632602986,"d":"1.70"},{"v":1.3528677688325592,"d":"1.35"},1,0.239016616135774,0.16068465211411748,115983.75,197106.59635416666,156910.67708333334,33135.09471521018,86024.95364744007,22307.30642873659,0.2856873890972673,0.4364387353778258,0.1421656374402709,0,0.774386949539761,1.0498028376306527,"p2864"]
[250.131560154396,9.477386926721634,"C13H18N2O3",1,"N-Caffeoylputrescine",5,0,0,916455,{"v":1,"d":"1.00"},{"v":1.1227216386400012,"d":"1.12"},{"v":1.3441995205603392,"d":"1.34"},1,0.5181126824732426,0.16016093887311086,553432.5208333334,621350.6666666666,743923.7291666666,39163.35796724807,149702.88397924893,154795.0021490664,0.07076446810223165,0.2409313967302129,0.20807912972807802,0,0.1926468187111793,1.4232801942574655,"p413"]
[246.100030143839,7.100362989637584,"C13H14N2O3",4,"N-Acetyl-D-tryptophan",5,0,0,5411376,{"v":1,"d":"1.00"},{"v":0.4993328296461799,"d":"0.50"},{"v":1.2903417248487248,"d":"1.29"},1,0.010328990861726594,0.24899395474169853,3660671.75,1827893.5833333333,4723517.5,32026.799321037375,333555.5759986424,1144706.5382355645,8.748885862557159E-3,0.1824808506578227,0.24234197041411712,0,29.915613544050142,0.8614148026585635,"p1277"]
[256.116997378543,13.083185266565383,"C10H16N4O4",2,"2-(3-Carboxy-3-aminopropyl)-L-histidine",5,0,0,438749,{"v":1,"d":"1.00"},{"v":1.2053624786604693,"d":"1.21"},{"v":1.22157888236962,"d":"1.22"},1,0.18284406984335136,0.18865717007343236,308119.71875,371395.9479166667,376392.5416666667,26288.621704569767,56574.20934138518,62214.84813782668,0.0853195044160729,0.15232855839902493,0.16529245734344056,0,1.0288170822016314,1.0217896110146134,"p1872"]
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[599.548706422546,3.6613518608940834,"C36H73NO5",1,"N-(2-hydroxyoctadecanoyl)-phytosphingosine",5,0,0,4142939,{"v":1,"d":"1.00"},{"v":0.9410164925598629,"d":"0.94"},{"v":1.196710643502885,"d":"1.20"},1,0.573209836783644,0.12470718874166399,3109250.5,2925856,3720873.1666666665,404262.30301995756,320985.6405374702,366016.2073689764,0.1300192129968163,0.10970657494335681,0.09836836435273362,0,0.12622370712914763,1.257859706413049,"p742"]
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[272.235294740002,3.7019844563802002,"C16H32O3",18,"16-hydroxypalmitate",5,0,"cutin biosynthesis",380746,{"v":1,"d":"1.00"},{"v":1.0396060998229095,"d":"1.04"},{"v":0.6867780516038337,"d":"0.69"},1,0.8008096653898096,0.1508684340118206,305367.1302083333,317461.53125,209719.44270833334,66444.93374082299,37661.74746406326,65672.9076407339,0.21759032707774303,0.11863405092192018,0.3131464912963186,0,0.0250756214756912,1.0481928107724665,"n478"]
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[176.083745103316,4.004887051052517,"C11H12O2",8,"Ethyl cinnamate",5,0,0,717789,{"v":1,"d":"1.00"},{"v":1.1852453466719228,"d":"1.19"},{"v":0.6647826539685313,"d":"0.66"},1,0.3994444247734269,0.22996236915432053,541803.0833333334,642169.5833333334,360181.2916666667,163235.492306984,38750.75350297356,150529.50266737564,0.3012819552497022,0.060343489490468534,0.41792704438043005,0,0.3578809253092311,0.6690295891870378,"n996"]
[206.09435986064,4.0022573965567,"C12H14O3",4,"Benzyl 2-methyl-3-oxobutanoate",5,0,0,1233976,{"v":1,"d":"1.00"},{"v":1.180615089511522,"d":"1.18"},{"v":0.6611148254197556,"d":"0.66"},1,0.3157235566186595,0.10655037821157533,942301.875,1112495.8125,622969.7395833334,193748.73674919835,168138.21865545295,182568.2772242838,0.20561217364573148,0.15113604632597477,0.2930612285379907,0,0.4401519790341079,1.438879273287579,"n990"]
[186.089270760308,4.6618266805013,"C9H14O4",2,"7,8-diketopelargonate",5,0,0,228176,{"v":1,"d":"1.00"},{"v":2.125095598170414,"d":"2.13"},{"v":0.6576680354270505,"d":"0.66"},1,0.0843885656570633,0.0865494313297594,85995.66927083333,182749.01822916666,56556.602864583336,13918.883782318448,54825.7044332532,17327.4564236133,0.16185563645632603,0.3000054663193974,0.30637371316486967,0,2.9257502350737865,1.7544546795798956,"n2819"]
[268.121076989288,3.9976777818467832,"C16H16N2O2",3,"N-Butyl-beta-carboline-3-carboxylate",5,0,0,717592,{"v":1,"d":"1.00"},{"v":1.1441833928628284,"d":"1.14"},{"v":0.6566381203022235,"d":"0.66"},1,0.36143507132897335,0.08684823959410476,560439.3854166666,641245.4375,368005.8645833333,103805.80438240831,86979.987038978,104913.57256117144,0.18522217938918126,0.1356422704200184,0.28508668653951363,0,0.3560089397388453,1.7000186065656466,"n997"]
[450.167680241368,4.426427014668766,"C26H26O7",1,"4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone",5,0,0,296968,{"v":1,"d":"1.00"},{"v":0.16403341740249697,"d":"0.16"},{"v":0.6514758081768096,"d":"0.65"},1,0.011082582613683526,3.728815449905944E-3,289237.7083333333,47444.649739583336,188431.36979166666,10593.389111170796,49721.20789241393,19345.479645398642,0.036625200677369484,1.0479834536734127,0.10266591845501827,0,22.621678835970222,20.889203082374806,"n1923"]
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[278.151751887925,3.6637222290039,"C16H22O4",6,"2-Ethylhexyl phthalate",5,0,0,715075,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",659878.0625,0,0,65613.8152276971,"NA","NA",0.099433242225259,"NA","NA",0,"low","low","n946"]
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[284.068550738919,4.282841703626833,"C16H12O5",18,"Glycitein",5,"Biosynthesis of Secondary Metabolites","Isoflavonoid biosynthesis",71682,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":1.0856431608052501,"d":"1.09"},1,"NA",0.49400325544123447,56327.484375,0,61151.548177083336,6041.99812699598,"NA",9132.731118947046,0.1072655417517211,"NA",0.14934586925747784,0,"low",0.1940714093029012,"n2703"]
[244.11722644763,13.209881591796867,"C9H16N4O4",1,"Guanidinoproclavaminic acid",5,"Biosynthesis of Secondary Metabolites","Clavulanic acid biosynthesis",309289,{"v":1,"d":"1.00"},{"v":0.8216651790501266,"d":"0.82"},{"v":1.0711801644018317,"d":"1.07"},1,0.18263116690777711,0.7782009828050875,208375.36458333334,171214.78125,223207.55729166666,32989.504361703366,10300.88996139781,75814.9904224548,0.1583176803441667,0.060163555308679346,0.3396613956192661,0,1.1561376132658137,0.03218064003807317,"p843"]
[164.047459307201,4.516422710996683,"C9H8O3",13,"Caffeic aldehyde",5,"Biosynthesis of Secondary Metabolites","Phenylpropanoid biosynthesis",514909,{"v":1,"d":"1.00"},{"v":1.0583120998038236,"d":"1.06"},{"v":1.030744849197205,"d":"1.03"},1,0.5946745762912049,0.8181802226360098,439118.9479166667,464724.8958333333,452619.59375,65798.62484854292,35998.99429564882,68873.77792062498,0.14984237223357028,0.07746302085042443,0.15216702695081896,0,0.11655457886518177,0.020088868794433747,"n2200"]
[155.094665901103,11.05779676649305,"C8H13NO2",4,"Retronecine",5,"Biosynthesis of Secondary Metabolites","Alkaloid biosynthesis II",160646,{"v":1,"d":"1.00"},{"v":0.8806562229908802,"d":"0.88"},{"v":0.9444920446698715,"d":"0.94"},1,0.5861292211888527,0.7588620580784677,133551.05208333334,117612.56510416667,126137.90625,26260.362139363384,38014.55319759317,28884.415925243637,0.19663163808681502,0.32321846874034743,0.22899076720043177,0,0.11900212446331529,0.03606152007770881,"n1712"]
[198.075376352229,10.703907380280667,"C7H10N4O3",1,"5-Acetylamino-6-amino-3-methyluracil",5,"Biosynthesis of Secondary Metabolites","Caffeine metabolism",1865236,{"v":1,"d":"1.00"},{"v":0.8813172374178285,"d":"0.88"},{"v":0.924219417989618,"d":"0.92"},1,0.056109998402708895,0.25534022712728754,1806766.1666666667,1592334.1666666667,1669848.375,100790.18888127769,96093.00079320486,143558.55271254957,0.05578485514106521,0.06034725800951843,0.08597101081860176,0,2.371072252755453,0.6092905660132547,"p1307"]
[200.079821886921,8.594990652578849,"C8H12N2O4",2,"Dihydroclavaminic acid",5,"Biosynthesis of Secondary Metabolites","Clavulanic acid biosynthesis",4273220,{"v":1,"d":"1.00"},{"v":0.8943715734706741,"d":"0.89"},{"v":0.9171916268938186,"d":"0.92"},1,0.38856458163201113,0.32591725243742287,3934967.4166666665,3519323,3609119.1666666665,222990.7619332739,653406.1086234483,427432.0874254699,0.05666902373544192,0.1856624437778085,0.11843113726284643,0,0.362435862382521,0.4568267786938792,"n395"]
[228.122221568049,12.055551825629333,"C9H16N4O3",1,"Deoxyguanidinoproclavaminic acid",5,"Biosynthesis of Secondary Metabolites","Clavulanic acid biosynthesis",112713384,{"v":1,"d":"1.00"},{"v":0.8675500411071653,"d":"0.87"},{"v":0.9090375540143059,"d":"0.91"},1,0.010101725067044052,0.02528595609583239,108882882.66666667,94461349.33333333,98978629.33333333,3717587.1390726003,1799415.1646949071,2073060.7123473254,0.03414298967867701,0.019049221479413413,0.02094452839274846,0,12.19230670050804,5.4141762549343,"p305"]
[373.188876422812,3.86038702505605,"C21H27NO5",2,"(S)-autumnaline",5,"Biosynthesis of Secondary Metabolites","colchicine biosynthesis",1609608,{"v":1,"d":"1.00"},{"v":0.6068742326629515,"d":"0.61"},{"v":0.8996009623870364,"d":"0.90"},1,9.55827441235098E-3,0.37543371479888277,1444966.125,876912.7083333334,1299892.9166666667,145028.67431719537,72156.39487018027,202400.28262121076,0.1003682175021199,0.08228458110422557,0.15570535082245743,0,12.297499428124935,0.3394598463555569,"p1948"]
[194.08052265223,9.604687962387533,"C8H10N4O2",1,"Caffeine",5,"Biosynthesis of Secondary Metabolites","Caffeine metabolism",1829379,{"v":1,"d":"1.00"},{"v":0.7374952398483414,"d":"0.74"},{"v":0.8818710884389275,"d":"0.88"},1,0.09891420657695142,0.4180188489007909,1543521.375,1138339.6666666667,1361186.875,263698.91364350676,145054.67302545186,229112.9165956917,0.17084241132942313,0.12742652942087748,0.16831848793406248,0,1.8124959888230294,0.2724404814631559,"p1551"]
[184.109975217107,4.550298902723516,"C10H16O3",9,"1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one",5,"Biosynthesis of Secondary Metabolites","Terpenoid biosynthesis",152753,{"v":1,"d":"1.00"},{"v":1.5605789613418874,"d":"1.56"},{"v":0.8002611616419301,"d":"0.80"},1,0.2799481367746584,0.2544059624461897,65551.4765625,102298.25520833333,52458.30078125,14503.878162644498,43695.05918764948,5380.6399895385575,0.22125936627553747,0.42713396331797876,0.10256984899254956,0,0.6370600900984096,0.7163451277637858,"n2543"]
[202.095416328845,10.735994466145833,"C8H14N2O4",5,"Proclavaminic acid",5,"Biosynthesis of Secondary Metabolites","Clavulanic acid biosynthesis",5970362,{"v":1,"d":"1.00"},{"v":0.8411165888828025,"d":"0.84"},{"v":0.7540541127002696,"d":"0.75"},1,0.19940890264044975,0.005776329927874349,5699161.166666667,4793659,4297475.916666667,305371.2377174477,852317.9374605465,329642.5145878024,0.05358178665020165,0.1778011196583959,0.07670607607348486,0,1.0002887827615476,9.730401148667523,"p1301"]
[363.146026742236,7.202254168192534,"C14H25N3O6S",4,"delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine",5,"Biosynthesis of Secondary Metabolites","Penicillin and cephalosporin biosynthesis",210571,{"v":1,"d":"1.00"},{"v":0.3775865412060897,"d":"0.38"},{"v":0.7149671240235488,"d":"0.71"},1,0.0923387340857926,0.22005468305032827,198583.296875,74982.38020833333,141980.52864583334,10381.802247561389,71290.41487865247,56144.43552010289,0.05227933270790799,0.9507622281471596,0.39543757200787505,0,2.9435216417478327,0.9827894355469536,"p2471"]
[88.0636068780974,17.276399943033834,"C3H8N2O",3,"N,N'-Dimethylurea",5,"Biosynthesis of Secondary Metabolites","Caffeine metabolism",167815,{"v":1,"d":"1.00"},{"v":0.4605289988186039,"d":"0.46"},{"v":0.6999854517012724,"d":"0.70"},1,0.05941754983860387,0.18292698797431653,129077.95052083333,59444.139322916664,90352.6875,33548.62427644114,9900.074629759589,2546.3341785956677,0.25990979978432766,0.16654416638080505,0.028182163132620352,0,3.9630419196627544,1.3247826266319835,"p2103"]
[194.057940832707,4.609477742513017,"C10H10O4",12,"5-Hydroxyconiferaldehyde",5,"Biosynthesis of Secondary Metabolites","Phenylpropanoid biosynthesis",896302,{"v":1,"d":"1.00"},{"v":0.9986720109431145,"d":"1.00"},{"v":0.6545381489501758,"d":"0.65"},1,0.9945367253238732,0.13557272408502827,694439.7083333334,693517.5,454537.28125,181061.3148893553,120115.52673346203,73724.88206554895,0.2607300716197601,0.1731975425760158,0.16219765706082873,0,1.8014219137808069E-5,1.5058960242037442,"n1640"]
[192.04240733465,4.3136740790473,"C10H8O4",8,"Scopoletin",5,"Biosynthesis of Secondary Metabolites","Phenylpropanoid biosynthesis",329558,{"v":1,"d":"1.00"},{"v":0.5327960538802644,"d":"0.53"},{"v":0.5831423862828458,"d":"0.58"},1,0.0238959968103839,0.04249897291145822,275509.0416666667,146790.13020833334,160661,48056.466651258226,37534.54782074112,47712.2162989006,0.17442791118776008,0.25570212225760575,0.2969744760638898,0,4.455990232214228,2.876236165822784,"n1455"]
[220.182806190702,4.0179677836100165,"C15H24O",30,"2-trans,6-trans-Farnesal",5,"Biosynthesis of Secondary Metabolites",0,1000416,{"v":1,"d":"1.00"},{"v":0.28660005774048963,"d":"0.29"},{"v":0.25165069223927417,"d":"0.25"},1,0.0577769205680807,0.052257180523584565,739443.5625,211924.56770833334,186081.484375,230986.2744463605,15272.193495952646,22194.896534749434,0.3123785048116644,0.0720642899551476,0.1192751477090609,0,5.192894211169604,5.686631388643375,"n2388"]
[329.256554721798,3.87880186858,"C18H35NO4",2,"4-8dimethylnonanoylcarnitine",5,"Lipid Metabolism","OxidationofBranchedFattyAcids",667318,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",613527.0520833334,0,0,89343.18097914929,"NA","NA",0.14562223568752122,"NA","NA",0,"low","low","p2061"]
[328.152196212693,3.747086690266917,"C16H24O7",3,"[FA dioxo,hydroxy(4:0/2:0)] 9,15-dioxo-11R-hydroxy-2,3,4,5-tetranor-prostan-1,20-dioic acid",5,"Lipids: Fatty Acyls","Eicosanoids",791994,{"v":0,"d":"0.00"},{"v":415.2905208333333,"d":"415.29"},{"v":252.10065104166665,"d":"252.10"},"NA",0.15902158434616134,0.23132090571741734,0,415290.5208333333,252100.65104166666,"NA",327239.0963959781,256925.07433723062,"NA",0.7879763201416955,1.0191368934416858,"NA","high","high","p1625"]
[278.224375565056,3.8421194288465665,"C18H30O2",38,"[FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid",5,"Lipids: Fatty Acyls","alpha-Linolenic acid metabolism__Biosynthesis of unsaturated fatty acids",2607354,{"v":1,"d":"1.00"},{"v":0.6418582719589138,"d":"0.64"},{"v":1.2194141970161048,"d":"1.22"},1,0.17867209471235493,0.026208347547170698,1983176.7083333333,1272918.375,2418313.8333333335,131415.3831990328,614607.326200907,167280.55003577226,0.06626509006828475,0.48283325802481797,0.06917239099823434,0,1.2770920505116905,4.1841472528198675,"p1941"]
[298.250498703634,3.6510166531517334,"C18H34O3",46,"2-Oxooctadecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",2148612,{"v":1,"d":"1.00"},{"v":0.841245157427661,"d":"0.84"},{"v":1.1488361414310884,"d":"1.15"},1,0.151835566390983,0.19448026904880447,1650207.6666666667,1388229.2083333333,1895818.2083333333,26604.364052357483,202231.63930473482,222474.42124111118,0.01612182793096393,0.14567597201583746,0.11735008149156594,0,1.6496095756691955,1.201620348911411,"p753"]
[100.052382703169,11.23209330240885,"C5H8O2",16,"Tiglic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",381567,{"v":1,"d":"1.00"},{"v":1.0377948938340136,"d":"1.04"},{"v":1.0609130393404842,"d":"1.06"},1,0.7742286028296786,0.13134576994348207,308333.5104166667,319986.9427083333,327115.0416666667,13897.093337943,60770.96875135863,8603.80446215463,0.04507162818327192,0.18991702672927846,0.0263020753136812,0,0.03494444232732441,1.3203809486275313,"n1725"]
[238.156724434528,4.0619110785590165,"C14H22O3",3,"[FA oxo(5:1/5:0/4:0)] (1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentanebutanoic acid",5,"Lipids: Fatty Acyls","Octadecanoids",1526351,{"v":1,"d":"1.00"},{"v":0.17447080410361576,"d":"0.17"},{"v":1.030689618082368,"d":"1.03"},1,4.0816415555116156E-4,0.6019519220591196,1366664.6666666667,238443.08333333334,1408607.0833333333,76819.1811549555,30294.171722363866,101973.00469742468,0.056209239200073584,0.12704990767131583,0.07239279562340079,0,186.66934061988758,0.10792643080013174,"p2073"]
[298.287291881749,3.585033331976983,"C19H38O2",19,"Nonadecanoicacid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",3464152,{"v":1,"d":"1.00"},{"v":0.7542793703708243,"d":"0.75"},{"v":1.0158958058471497,"d":"1.02"},1,0.0166944201463969,0.8869349335213425,3018941,2277124.9166666665,3066929.5,246129.60213561778,157756.96240604727,477759.6450314347,0.08152845720920607,0.06927901111238874,0.15577783742059761,0,6.438635291204607,0.007973076778035377,"n447"]
[224.141220215476,4.171104703630717,"C13H20O3",6,"[FA] Methyl jasmonate",5,"Lipids: Fatty Acyls","Octadecanoids",1342996,{"v":1,"d":"1.00"},{"v":0.08512080465369888,"d":"0.09"},{"v":0.9896907158328434,"d":"0.99"},1,0.006844134498579871,0.950703651678676,1107735.3333333333,94291.32291666667,1096315.375,206593.7562628035,81664.02301984173,218365.7376766385,0.1865010079990258,0.8660820581763947,0.1991814970912348,0,20.811933383146894,1.4432143081259186E-3,"p2076"]
[322.250739320465,3.8049685160319,"C20H34O3",10,"[FA hydroxy(20:3)] 15S-hydroxy-8Z,11Z,13E-eicosatrienoic acid",5,"Lipids: Fatty Acyls","Eicosanoids",1521610,{"v":1,"d":"1.00"},{"v":0.8417367742817087,"d":"0.84"},{"v":0.9681225310619457,"d":"0.97"},1,0.06574806350536778,0.6240016062595066,1392868.5833333333,1172428.7083333333,1348467.4583333333,119056.50120854803,84952.99974713298,79924.05245668616,0.085475760336003,0.07245898973925499,0.059270286400140475,0,2.271641696224632,0.0958773802681211,"p1952"]
[270.255945747465,3.6172777811686165,"C17H34O2",18,"[FA (17:0)] heptadecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",28639964,{"v":1,"d":"1.00"},{"v":0.5491549724890065,"d":"0.55"},{"v":0.9540385977715091,"d":"0.95"},1,0.010695299737412763,0.6895758516641897,25887954,14216498.666666666,24698107.333333332,2387013.7439897577,536673.6906168519,4065365.700050289,0.09220557731173958,0.037750060911635526,0.16460231730240904,0,22.757468916385974,0.0637000222784586,"n440"]
[258.219711143242,3.657989736703717,"C15H30O3",10,"[FA hydroxy(15:0)] 2-hydroxy-pentadecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",561877,{"v":1,"d":"1.00"},{"v":0.6205558941016072,"d":"0.62"},{"v":0.9526342802714174,"d":"0.95"},1,0.008434037442556589,0.7994433194083538,459874.3854166667,285377.7604166667,438092.1041666667,39480.9578318167,46824.253086323944,126994.25769987592,0.08585161314441375,0.16407814336323212,0.2898802705915981,0,8.117032371612416,0.02682687228260592,"n470"]
[171.08953578295,9.659631144205717,"C8H13NO3",2,"N-Butyryl-L-homoserine lactone",5,"Lipids: Fatty Acyls","Fatty amides",1825749,{"v":1,"d":"1.00"},{"v":0.9933131954206055,"d":"0.99"},{"v":0.9354746368097734,"d":"0.94"},1,0.8627317840986185,0.17248060656340614,1738373.9166666667,1726749.75,1626204.7083333333,57001.398857603774,91619.21430326105,95825.33637955763,0.03279006795436968,0.053058767955959485,0.05892575263649754,0,0.011605124676654806,1.0120882327749998,"p979"]
[215.115863790416,9.757325801142933,"C10H17NO4",3,"2-Amino-9,10-epoxy-8-oxodecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",749520,{"v":1,"d":"1.00"},{"v":1.1248397503091325,"d":"1.12"},{"v":0.9164213392018186,"d":"0.92"},1,0.4384639440962309,0.6362223679814987,582830.6875,655591.125,534118.4791666666,100712.6526935241,106468.71708942477,129812.07162088274,0.17279915909287824,0.16240109578881923,0.24303984356320332,0,0.24648137328917488,0.08790325903381568,"p669"]
[171.089598397784,11.080758303687682,"C8H13NO3",2,"N-Butyryl-L-homoserine lactone",5,"Lipids: Fatty Acyls","Fatty amides",856869,{"v":1,"d":"1.00"},{"v":0.7858354646831937,"d":"0.79"},{"v":0.8821376262651098,"d":"0.88"},1,0.039349894847895577,0.4089623662134617,826109.875,649186.4375,728742.6041666666,21843.180091367332,70567.69552661826,162662.63676930708,0.026441010757034387,0.10870174028646164,0.22321000012798128,0,5.736180634109267,0.35195629098358716,"n1699"]
[114.031702043888,11.251558837890617,"C5H6O3",6,"[FA oxo(5:0)] 3-oxo-4-pentenoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",340513,{"v":1,"d":"1.00"},{"v":0.7704482982429515,"d":"0.77"},{"v":0.8671297711391568,"d":"0.87"},1,0.07795248693493415,0.2402613518343279,326103.8229166667,251246.13541666666,282774.3333333333,16071.108086053586,42438.8378384206,46119.00057300526,0.0492821824114599,0.16891339549577558,0.1630947194865821,0,2.721107587143211,0.7871084333482867,"n342"]
[215.115938535972,4.639966724537033,"C10H17NO4",3,"2-Amino-9,10-epoxy-8-oxodecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",266197,{"v":1,"d":"1.00"},{"v":0.8357515251493867,"d":"0.84"},{"v":0.8385469118225629,"d":"0.84"},1,0.13472526729157214,0.042444946004167934,256307.71354166666,214209.5625,214926.04166666666,15640.127948085916,31829.294190030323,18373.503776570873,0.06102090230516367,0.14858951121769048,0.08548756415970629,0,1.4091035715624796,2.941334580891823,"n1646"]
[213.10022006074,8.956461136429384,"C10H15NO4",2,"[FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone",5,"Lipids: Fatty Acyls","Fatty amides",743666,{"v":1,"d":"1.00"},{"v":0.9146873278387007,"d":"0.91"},{"v":0.8180606914428229,"d":"0.82"},1,0.5200091579297879,0.06667810246743593,692104.7083333334,633059.40625,566183.65625,37049.20272539317,130512.75703549014,68840.95900366253,0.053531210349098544,0.20616194269760152,0.12158768315499663,0,0.18941135645322713,2.594377460025554,"p594"]
[130.099437124389,4.4050855509439995,"C7H14O2",14,"[FA (7:0)] heptanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",2543858,{"v":1,"d":"1.00"},{"v":0.8172454437425247,"d":"0.82"},{"v":0.7726450736139541,"d":"0.77"},1,0.07777049389409815,0.03061746570580065,2378002.5,1943411.7083333333,1837351.9166666667,150448.77771458463,254277.84158961556,221384.79702465006,0.0632668711301122,0.13084095382325542,0.12049123252680276,0,2.1636465684190873,4.079820170653304,"n1450"]
[294.219456712906,3.8329644436306336,"C18H30O3",38,"[FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid",5,"Lipids: Fatty Acyls","Octadecanoids",1174286,{"v":1,"d":"1.00"},{"v":0.48558372671759314,"d":"0.49"},{"v":0.7607826509763111,"d":"0.76"},1,0.009945577007656418,0.09555309045969579,1007073,489018.2604166667,766163.6666666666,144895.28510446398,92593.31490951139,124038.31998132837,0.14387763856688043,0.18934531162623153,0.16189533043374332,0,9.076677827486051,1.5953015402368673,"p1955"]
[300.266660437658,3.656038903130417,"C18H36O3",27,"[FA hydroxy(18:0)] 2S-hydroxy-octadecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",523061,{"v":1,"d":"1.00"},{"v":1.0162104921001094,"d":"1.02"},{"v":0.7454973839781588,"d":"0.75"},1,0.9279818852170497,0.19683087322707685,428525.1875,435471.7916666667,319464.40625,89084.1029662299,87769.34941579206,83389.19489703205,0.20788533688286384,0.20155002251667176,0.2610281247788682,0,0.003085489089597017,0.7988223984932626,"n472"]
[186.162031240949,3.81949110243055,"C11H22O2",12,"[FA (11:0)] undecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",1586514,{"v":1,"d":"1.00"},{"v":1.208723645512417,"d":"1.21"},{"v":0.7354188089047631,"d":"0.74"},1,0.6085925970246107,0.112589857105458,879608.8541666666,1063204.0208333333,646880.8958333334,73862.94194106216,526735.3031318776,160412.71265713597,0.08397248571473197,0.49542260263371224,0.24797874491329197,0,0.11914631507799206,1.736640702152931,"n2162"]
[128.083770094738,4.5288500298394005,"C7H12O2",23,"[FA methyl(6:1)] 2-methyl-2Z-hexenoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",172820,{"v":1,"d":"1.00"},{"v":1.3697660960620868,"d":"1.37"},{"v":0.7180109241315007,"d":"0.72"},1,0.15050350743595722,0.16633696126276057,104032.86979166667,142500.69791666666,74696.73697916667,24105.21974265777,28460.11180422121,4055.4736679163143,0.2317077265188417,0.19971910468020634,0.05429251439788338,0,1.0637898583219974,1.4403288141653396,"n1930"]
[118.063026087483,7.112033352322033,"C5H10O3",12,"5-Hydroxypentanoate",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",6617341,{"v":1,"d":"1.00"},{"v":0.9893882506134722,"d":"0.99"},{"v":0.6800527538939871,"d":"0.68"},1,0.9825284059009669,0.12365916952649872,3589845.5833333335,3551751.0416666665,2441284.375,356965.55505725206,2656748.744097415,827836.5793947027,0.09943757935286827,0.7480109706255565,0.33909879073170357,0,2.0195476718761859E-4,1.623146891376321,"n139"]
[158.130692732114,3.985432196723083,"C9H18O2",11,"Nonanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",5128500,{"v":1,"d":"1.00"},{"v":0.6841454232476613,"d":"0.68"},{"v":0.5809751455679703,"d":"0.58"},1,0.003578631284518174,0.004975108518504926,5013036.166666667,3429645.75,2912449.4166666665,175410.06189664817,306319.3467825898,398779.3896649926,0.0349907832428993,0.08931515646552994,0.13692234013849428,0,20.121352671562338,23.248742678886845,"n975"]
[154.099385513743,4.565344475640184,"C9H14O2",11,"[FA (9:2)] 2,6-nonadienoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",354794,{"v":1,"d":"1.00"},{"v":0.7346947665366558,"d":"0.73"},{"v":0.5740932633585409,"d":"0.57"},1,0.26839737816443665,0.11941851274602702,303159.765625,222729.89322916666,174041.97916666666,51577.28827982853,90383.96529893088,91784.53681136115,0.170132366257428,0.4058007840282798,0.5273701049070818,0,0.5973477635335182,1.5040124057031627,"p2839"]
[156.078733429549,4.48940558539495,"C8H12O3",{"$f":"COUNTIF(DBform,$C706)","v":2},"[FA oxo(8:1)] 5-oxo-7-octenoic acid",5,{"$f":"HYPERLINK(colGlink&MID($E706,IFERROR(FIND(\"]\",$E706),0)+1,256),INDEX(DB,MATCH($E706,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Lipids: Fatty Acyls"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E706,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E706,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Fatty Acids and Conjugates"},145772,{"v":1,"d":"1.00"},{"v":2.0950037601291625,"d":"2.10"},{"v":0.5376193345263929,"d":"0.54"},1,3.9517508650644534E-4,0.005480780692699472,67403.00651041667,141209.55208333334,36237.159505208336,7434.19555225241,4553.036399391253,5825.473198970334,0.11029471735958109,0.032243119054044776,0.16075965330927894,0,71.67884539894068,10.888710555960214,"n2762"]
[186.125671369924,4.325166676839184,"C10H18O3",19,"10-Oxodecanoate",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",84231,{"v":1,"d":"1.00"},{"v":0.9714628561673182,"d":"0.97"},{"v":0.5085039490915358,"d":"0.51"},1,0.8877248733022488,0.08905788823031446,63380.709635416664,61572.005208333336,32229.341145833332,19331.82129264409,4377.448213649044,10651.152707004067,0.30501112095219607,0.07109478079912504,0.3304800014002479,0,0.008326716348459334,1.9919432488828268,"n1463"]
[212.141400572429,4.04290334065755,"C12H20O3",9,"[FA oxo(12:1)] 12-oxo-10E-dodecenoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",1414490,{"v":1,"d":"1.00"},{"v":10.868906764196073,"d":"10.87"},{"v":0.3350014305133211,"d":"0.34"},1,0.007539228702708388,0.004191277763298602,112011.80208333333,1217445.8333333333,37524.113932291664,14322.279513353915,170852.1246919551,16250.688410322684,0.12786402188850224,0.1403365308041399,0.4330732083279928,0,41.5703502132266,11.824951223849478,"n2345"]
[314.246058990458,3.77393335614885,"C18H34O4",12,"[FA hydroxy(18:1)] 9,10-dihydroxy-12Z-octadecenoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",277383,{"v":1,"d":"1.00"},{"v":0.4796085408019918,"d":"0.48"},{"v":0.22116711928221724,"d":"0.22"},1,0.09388213822900947,0.004093077486989243,245078.22395833334,117541.609375,54203.244791666664,33322.915963253,79877.80975740813,14373.46634520544,0.13596848967258043,0.6795704957771098,0.2651772306335293,0,2.1713851257034738,27.663546521108614,"n951"]
[214.157075206854,3.95957737877255,"C12H22O3",10,"3-Oxododecanoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",197272,{"v":1,"d":"1.00"},{"v":1.1693836319772166,"d":"1.17"},{"v":0.17439316289162363,"d":"0.17"},1,0.4815874314849504,0.007930830169194915,133780.66666666666,156440.921875,23330.43359375,29339.807160896704,40664.77219636459,21567.39523701285,0.21931275939894185,0.25993692512791955,0.9244318220811185,0,0.2042146704876809,9.200201532647082,"n2821"]
[282.255931807678,3.60040554470485,"C18H34O2",29,"[FA (18:1)] 9Z-octadecenoic acid",5,"Lipids: Fatty Acyls","Fatty acid biosynthesis__Biosynthesis of unsaturated fatty acids",13084135,{"v":1,"d":"1.00"},{"v":0.15157255310088222,"d":"0.15"},{"v":0.06589212652111089,"d":"0.07"},1,4.3407575525979461E-4,1.5384950975286468E-3,12429156.333333334,1883918.9583333333,818983.5416666666,1024661.810506444,579307.4556244982,260671.528231842,0.0824401739769286,0.3075012611673064,0.318286650426899,0,80.2596228464565,120.58175726495614,"n1393"]
[330.240964458187,4.177888052804117,"C18H34O5",10,"[FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid",5,"Lipids: Fatty Acyls","Octadecanoids",506625,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.016114306361697854,"d":"0.02"},1,"NA","NA",437107.9895833333,0,7043.692057291667,60482.23735526284,"NA","NA",0.1383690959593684,"NA","NA",0,"low","low","n1858"]
[310.178341733461,3.7251417160034164,"C17H26O5",2,"[FA methyl,hydroxy,oxo(5:2/8:0)] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",1319231,{"v":1,"d":"1.00"},{"v":0.08195346103928387,"d":"0.08"},{"v":0,"d":"0.00"},1,"NA","NA",1200179,98358.82291666667,0,107858.08397409301,"NA","NA",0.08986833128566073,"NA","NA",0,"low","low","n945"]
[367.308870739813,3.9470166524251167,"C22H41NO3",1,"[FA dimethyl,amino,trihydrox] 1-dimethylamino-9S,11R,15S-trihydroxy-5Z,13E-prostadiene",5,"Lipids: Fatty Acyls","Eicosanoids",689630,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",615693.625,0,0,75269.90346779236,"NA","NA",0.12225220533636735,"NA","NA",0,"low","low","n2389"]
[312.230363001461,3.7382700093587165,"C18H32O4",39,"[FA (18:2)] 9S-hydroperoxy-10E,12Z-octadecadienoic acid",5,"Lipids: Fatty Acyls","Linoleic acid metabolism",495851,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",455540.4895833333,0,0,57583.86103457912,"NA","NA",0.12640777790630428,"NA","NA",0,"low","low","n949"]
[281.271617663592,3.9130208015441834,"C18H35NO",1,"[FA (18:1)] 9Z-octadecenamide",5,"Lipids: Fatty Acyls","Fatty amides",4649974,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,"NA","NA",4026731.0833333335,0,0,715277.5844256337,"NA","NA",0.17763232001912724,"NA","NA",0,"low","low","p2126"]
[550.495905042069,3.40419814498335,"C35H66O4",1,"1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol",5,"Lipids: Glycerolipids","Diradylglycerols",10781032,{"v":1,"d":"1.00"},{"v":0.8824645731879421,"d":"0.88"},{"v":0.8953806469833819,"d":"0.90"},1,0.21480007060980047,0.24130534537130596,9687554.333333334,8548923.5,8674048.666666666,1066948.5318094513,767106.3921121046,68166.41475336754,0.11013600492936086,0.0897313436144451,7.858661782164416E-3,0,0.7507856209157948,0.8986618759939555,"p1224"]
[456.249128757666,3.6969185440628496,"C20H41O9P",3,"[PG (14:0)] 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",452018,{"v":1,"d":"1.00"},{"v":0.6774575666634108,"d":"0.68"},{"v":1.0698093601484924,"d":"1.07"},1,0.21315775142306398,0.5230222446755755,374424.9270833333,253657,400563.2916666667,34461.59888299731,118227.08828773588,53617.75932246754,0.09203874098726182,0.4660903830280098,0.1338558985257345,0,0.9617313175921216,0.16817719036530218,"n474"]
[778.573075378181,3.4218203226725166,"C42H83O10P",2,"[PG (18:0/18:0)] 1,2-dioctadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",1636862,{"v":1,"d":"1.00"},{"v":0.9153318208847584,"d":"0.92"},{"v":1.060034854913743,"d":"1.06"},1,0.26408470708711357,0.6343327095729121,1353324.25,1238740.75,1434570.875,130316.64482622941,49897.63255484297,234076.40265283178,0.09629373361648505,0.04028093251541371,0.16316823848304587,0,0.6742626594561502,0.09196918914323296,"n280"]
[848.461142071069,4.8822759557653335,"C42H74O13P2",5,"PGP(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))",5,"Lipids: Glycerophospholipids",0,5572253,{"v":1,"d":"1.00"},{"v":1.7540811766471076,"d":"1.75"},{"v":0.938704942385343,"d":"0.94"},1,0.005868109184986517,0.7061802797354011,2984729.5,5235457.833333333,2801780.3333333335,543977.081103377,385297.7042672146,562200.058515113,0.1822533938513949,0.07359388930879836,0.2006581500435662,0,11.400028430938638,0.054691982081361584,"p999"]
[666.448174218483,3.451977765118633,"C34H67O10P",3,"[PG (14:0/14:0)] 1,2-ditetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) (ammonium salt)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",2461972,{"v":1,"d":"1.00"},{"v":0.933289847163067,"d":"0.93"},{"v":0.9262498949513663,"d":"0.93"},1,0.10011493121600928,0.5874049882591146,2312421,2158159.0416666665,2141879.7083333335,25822.172968449035,96171.24300095446,460894.9177613983,0.011166726546960538,0.04456170335189244,0.2151824474400739,0,2.399908181466632,0.13648790643318415,"n276"]
[694.479436807431,3.44282774748625,"C36H71O10P",2,"[PG (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",136536656,{"v":1,"d":"1.00"},{"v":0.8337977822939279,"d":"0.83"},{"v":0.9086778515718809,"d":"0.91"},1,0.11037796177967492,0.4063420319409171,121968192,101696808,110829794.66666667,12617683.967154035,11601383.367810583,16354116.916124208,0.10345061085396785,0.11407814656100694,0.14756065339028274,0,1.3986785025627781,0.29077719261766993,"n254"]
[750.542209326205,3.4334666216814833,"C40H79O10P",4,"[PG (17:0/17:0)] 1,2-diheptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",38523932,{"v":1,"d":"1.00"},{"v":0.8308441546636294,"d":"0.83"},{"v":0.9076545032656776,"d":"0.91"},1,0.08210796469127037,0.22029580093036616,35203312,29248466,31952444.666666668,3080033.6346864784,3230367.86165353,2250483.5192094278,0.0874927232609954,0.11044571915852032,0.0704322796795943,0,1.7799617443624247,0.7262684829477611,"n261"]
[536.347969148908,3.2983074612087666,"C27H53O8P",1,"[GP (12:0/12:0)] 1,2-didodecanoyl-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates",326124,{"v":1,"d":"1.00"},{"v":1.053245526372858,"d":"1.05"},{"v":0.8349885006213047,"d":"0.83"},1,0.7981833769218387,0.2161796874876028,230035.07291666666,242283.41145833334,192076.640625,4438.41725313956,72733.0951547245,36996.15008493032,0.019294524077845456,0.3001984110960596,0.1926113970160463,0,0.028253742392114936,1.0377609905734837,"n2658"]
[696.474705857932,3.6611166494864,"C39H69O8P",4,"[GP (18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates",995880,{"v":1,"d":"1.00"},{"v":0.7107868475346925,"d":"0.71"},{"v":0.8242715844088763,"d":"0.82"},1,0.24604003313160108,0.12132626520039286,950584.1458333334,675662.7083333334,783539.5,62036.887420041036,295916.0735738705,119811.57922665554,0.06526185787125258,0.4379641941521545,0.1529107074074192,0,0.8267995529235072,1.5328965554200638,"p783"]
[641.427706196061,3.6428944623028667,"C31H64NO10P",1,"[PG (12:0/13:0)] 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (ammonium salt",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols",609608,{"v":1,"d":"1.00"},{"v":0.8781349777287241,"d":"0.88"},{"v":0.7210923238516735,"d":"0.72"},1,0.49479230867733637,0.14003281142411275,490467.3333333333,430696.5208333333,353672.2291666667,103184.64378059951,91303.29773116765,29339.39028184954,0.21038025729324722,0.21198986598384736,0.08295644345890518,0,0.18819373826719799,1.6260958505130738,"p801"]
[414.168074803655,3.8849426269531167,"C23H26O7",3,"[Fv Trihydroxy,methoxy,hydroxy,ethyl(9:1)] 5,7,4'-Trihydroxy-3'-methoxy-6-(beta-hydroxyethyl)-8-prenylflavanone",5,"Lipids: Polyketides","Flavonoids",390553,{"v":1,"d":"1.00"},{"v":1.0716658316876904,"d":"1.07"},{"v":1.7432292364388746,"d":"1.74"},1,0.6959988887268279,0.07258825856098414,186891.34895833334,200285.07291666666,325794.4635416667,30653.771747410938,45272.65147530655,76608.18379809285,0.1640192117947903,0.22604106644604166,0.2351426815707543,0,0.060011989507422564,2.833835236378353,"n1907"]
[298.120680019906,3.93551296657985,"C18H18O4",11,"[Fv] Aurentiacin",5,"Lipids: Polyketides","Flavonoids",574758,{"v":1,"d":"1.00"},{"v":0.8232960282779274,"d":"0.82"},{"v":1.4589984012119113,"d":"1.46"},1,0.3628731180844058,0.08265942143048974,332120.0520833333,273433.1197916667,484562.625,15584.41614772189,86989.75779170079,83611.07251314177,0.04692404463375055,0.3181390676373797,0.172549569858265,0,0.44098789455957277,3.2125723633830288,"n1902"]
[342.109577684226,7.2134111757631505,"C19H18O6",5,"[Fv Methyl,trimethox] 3,4-Methylenedioxy-2',4',6'-trimethoxychalcone",5,"Lipids: Polyketides","Flavonoids",943521,{"v":1,"d":"1.00"},{"v":1.0035331763996838,"d":"1.00"},{"v":0.9905639259152651,"d":"0.99"},1,0.9848634737519038,0.9630968853374146,725085.2708333334,727647.125,718243.3125,189495.2858587692,103729.06992887091,146988.30302539436,0.26134207034847656,0.14255408475484724,0.20464973424363678,0,1.4063321744344523E-4,8.139300660944881E-4,"p497"]
[356.162393083875,3.8624870300292833,"C21H24O5",11,"[Fv Trihydroxy,trimethy] 2',4',4''-Trihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']dihydrochalcone",5,"Lipids: Polyketides","Flavonoids",1854050,{"v":1,"d":"1.00"},{"v":0.5452458164744798,"d":"0.55"},{"v":0.9660583518632309,"d":"0.97"},1,0.005418282874093497,0.7391596522974777,1659911.2916666667,905059.6875,1603571.1666666667,173957.67895347526,162283.68333231268,210039.0496754913,0.10479938285063993,0.179307161255387,0.1309820568251412,0,10.067640453758884,0.042676913776895004,"p1942"]
[286.04748750264,10.406759304470484,"C15H10O6",16,"[Fv] Luteolin",5,"Lipids: Polyketides","Flavonoids",273769,{"v":1,"d":"1.00"},{"v":0.954254493970036,"d":"0.95"},{"v":0.9471483282342869,"d":"0.95"},1,0.35631807097798573,0.4191441673312226,256895.453125,245143.640625,243318.09895833334,16558.15311066664,8848.922157120236,20087.238432286442,0.06445483136912426,0.03609688643996509,0.08255546347880291,0,0.3918143441237514,0.27202718107710805,"n250"]
[358.141138395803,11.33650569209345,"C20H22O6",13,"[Fv] Brosimacutin A",5,"Lipids: Polyketides","Flavonoids",5196145,{"v":1,"d":"1.00"},{"v":0.8861969783845942,"d":"0.89"},{"v":0.8358953745482492,"d":"0.84"},1,0.3483086495708022,0.2312847744425386,4847252.666666667,4295620.666666667,4051796.0833333335,302213.9439752672,780654.4290485273,825012.4956684866,0.062347470775252996,0.1817326271628874,0.20361648974934712,0,0.43424311595571347,0.8196482928364588,"n299"]
[344.08886779554,11.607586895977999,"C18H16O7",20,"(-)-Usnic acid",5,"Lipids: Polyketides","usnate biosynthesis",2255923,{"v":1,"d":"1.00"},{"v":0.6847917094729942,"d":"0.68"},{"v":0.7661513928878673,"d":"0.77"},1,0.09360700981832479,0.2822962729592807,2006169.2083333333,1373808.0416666667,1537029.3333333333,258902.48247096798,398881.2909506322,556331.1995122368,0.1290531633102158,0.29034718013931565,0.3619522330818042,0,1.7683131670946797,0.5845201146321873,"p1850"]
[252.172373134502,3.95251220703125,"C15H24O3",7,"[PR] 9-Hydroxy-helminthosporol",5,"Lipids: Prenols","Isoprenoids",2436104,{"v":1,"d":"1.00"},{"v":0.5651826918750003,"d":"0.57"},{"v":1.2795268333083092,"d":"1.28"},1,0.04809118461207884,0.32477626714302843,1430556.4583333333,808525.75,1830435.375,155291.6743241943,296341.1292828796,536032.0908392664,0.10855333490655554,0.3665203356638667,0.29284404036349354,0,3.4567128118980075,0.5134218965315644,"p194"]
[266.187931025893,3.9346399943033834,"C16H26O3",7,"[PR] Juvenile hormone III",5,"Lipids: Prenols","Isoprenoids",1086377,{"v":1,"d":"1.00"},{"v":0.486799451137302,"d":"0.49"},{"v":0.9477418812813985,"d":"0.95"},1,0.024003178612723428,0.5908253694382235,1003802.9583333334,488650.7291666667,951346.1041666666,50782.18277240677,164040.3915003384,139325.39475824314,0.050589791901712554,0.3357006993115286,0.1464507965587198,0,8.999630292613302,0.12513288006011594,"p2510"]
[234.162091233779,3.9400911119249,"C15H22O2",22,"[PR] 1,13-Dihydroxy-herbertene",5,"Lipids: Prenols","Isoprenoids",198892,{"v":1,"d":"1.00"},{"v":0.5630798495122764,"d":"0.56"},{"v":0.7764512104079897,"d":"0.78"},1,0.09024574798654975,0.16707536295137132,189818.91666666666,106883.20703125,147385.12760416666,9161.466432452558,47798.237709624475,35417.188199888864,0.04826424359243731,0.4472006317666858,0.24030367768862726,0,2.903960284735781,1.3454482706434323,"n1912"]
[329.329501513339,4.802835139521833,"C20H43NO2",1,"[SP dimethyl,amino(18:0/2:0)] 2S-dimethylaminooctadecane-1,3R-diol",5,"Lipids: Sphingolipids","Sphingoid bases",466402,{"v":1,"d":"1.00"},{"v":0.343510935430987,"d":"0.34"},{"v":0.44807523383352055,"d":"0.45"},1,8.571143697071331E-3,0.019267261389104524,389127.8958333333,133669.6875,174358.57291666666,68594.36989401946,45363.99476092454,30235.494527562398,0.17627718451570223,0.3393738371754968,0.1734098531651393,0,9.649287018187671,8.208364962165335,"p1926"]
[369.324062577564,3.8471066284179667,"C22H43NO3",1,"[SP amino,tetramethyl(4:0/18:0/3:0)] 2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol",5,"Lipids: Sphingolipids","Sphingoid bases",2894214,{"v":1,"d":"1.00"},{"v":0.05099139674802514,"d":"0.05"},{"v":0,"d":"0.00"},1,0.005672282767381629,"NA",2580206.5,131568.33333333334,0,406850.67533609614,119308.11040477402,"NA",0.15768143958093903,0.9068147888025793,"NA",0,33.35428121117368,"low","p2058"]
[266.129936940388,10.198818404586216,"C18H18O2",8,"[ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one",5,"Lipids: Sterol lipids","Steroids",2576834,{"v":1,"d":"1.00"},{"v":0.7157716340603008,"d":"0.72"},{"v":1.0816798534464305,"d":"1.08"},1,0.0333214891130062,0.6288572259023575,2021126.7083333333,1446665.1666666667,2186212.0416666665,129281.18499722275,238055.08192595048,498796.176690131,0.06396490851572138,0.16455437471717457,0.22815544292303502,0,4.49698506049647,0.10264411475029844,"n488"]
[466.306180326287,3.7299121278705,"C28H41F3O2",1,"[ST (4:0/4:0/4:0/2:0)] (5Z,7E,22E)-(3S,24RS)-28,28,28-trifluoro-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol",5,"Lipids: Sterol lipids","Secosteroids",1294525,{"v":1,"d":"1.00"},{"v":1.2235989759583263,"d":"1.22"},{"v":0.8930445235200005,"d":"0.89"},1,0.18651119594202764,0.43532071377362036,905000.6041666666,1107357.8125,808205.8333333334,146101.17718407177,163845.33292439388,126337.6953075928,0.16143765707052005,0.1479606059350341,0.15631871250734533,0,0.849714048046551,0.25114016454075494,"n1838"]
[446.194249126146,4.006831472891333,"C24H30O8",2,"[ST hydroxy(3:0)] 3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide",5,"Lipids: Sterol lipids","Steroid conjugates ",326763,{"v":1,"d":"1.00"},{"v":1.1487349557734765,"d":"1.15"},{"v":0.7417097780400475,"d":"0.74"},1,0.6521361565860466,0.4118336915809313,224994.60416666666,258459.16666666666,166880.69791666666,97434.88489611821,66504.64681571754,25315.096555028504,0.43305431815574785,0.2573120066640477,0.1516957735140215,0,0.08047159783969583,0.33324345442362735,"n1008"]
[195.075692805181,9.263786824544267,"C7H9N5O2",1,"2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine",5,"Metabolism of Cofactors and Vitamins","Folate biosynthesis",12400134,{"v":1,"d":"1.00"},{"v":1.5503143629143719,"d":"1.55"},{"v":1.2681740482783646,"d":"1.27"},1,0.20419167632059726,0.1126000028763627,6182265.5,9584455,7840188.666666667,212629.89695477916,3175749.8563868343,1082866.4265191383,0.03439352401717124,0.3313438120776647,0.1381173939248492,0,1.1425675642850286,2.2570898449319055,"p714"]
[204.042392419889,4.5240074440285,"C11H8O4",5,"Spirodilactone",5,"Metabolism of Cofactors and Vitamins","Ubiquinone biosynthesis",481585,{"v":1,"d":"1.00"},{"v":0.7534523363477683,"d":"0.75"},{"v":1.2461986975798987,"d":"1.25"},1,0.26553015435031513,0.1550320507181884,355693.6041666667,267998.1770833333,443264.90625,65790.85802494553,94551.22638728788,55590.1588484236,0.1849649733766875,0.35280548329210254,0.12541069248796097,0,0.579610540970633,1.033702683095999,"n2202"]
[152.058594232758,7.859452545948517,"C7H8N2O2",3,"N1-Methyl-4-pyridone-5-carboxamide",5,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",937553,{"v":1,"d":"1.00"},{"v":0.7435684954450958,"d":"0.74"},{"v":1.2358248779825032,"d":"1.24"},1,0.2300934191223582,0.43807478074671613,564579.2083333334,419803.3125,697721.03125,146040.98667780383,87920.92284940161,219603.18189328068,0.2586722722378039,0.2094336091009325,0.3147435322393124,0,0.7213166027571575,0.2548647883277657,"p905"]
[127.026849095325,9.442298990885416,"C5H5NO3",1,"2,3,6-Trihydroxypyridine",5,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",1110840,{"v":1,"d":"1.00"},{"v":0.9841282659665442,"d":"0.98"},{"v":0.9699085647181244,"d":"0.97"},1,0.9345374519955837,0.7354215271362281,875323.125,861430.2291666666,848983.3958333334,111259.33446822563,244011.5882492052,50530.611520600796,0.12710658645997228,0.28326332184239456,0.05951896323131462,0,2.6837008305415104E-3,0.04646277520006977,"n961"]
[194.105644861042,9.009213935004334,"C10H14N2O2",1,"6-Hydroxypseudooxynicotine",5,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",36137972,{"v":1,"d":"1.00"},{"v":0.9220287899754903,"d":"0.92"},{"v":0.9585523589408464,"d":"0.96"},1,0.1166174466046894,0.2500191089502891,35089250.666666664,32353299.333333332,33634884,1303620.9952916722,1888887.154315273,1345585.393910026,0.03715157692238946,0.0583831384507103,0.04000564990531931,0,1.4211071882032151,0.6026113041713688,"p241"]
[73.0162023455879,10.389609329788765,"C2H3NO2",1,"Iminoglycine",5,"Metabolism of Cofactors and Vitamins","Thiamine metabolism",2017329,{"v":1,"d":"1.00"},{"v":0.9535188386991976,"d":"0.95"},{"v":0.9368872140858265,"d":"0.94"},1,0.3208980595068509,0.44781793414348325,1888425.4583333333,1800649.25,1769241.6666666667,115185.36903782477,51190.06035400696,208559.34278589903,0.06099545445626637,0.028428668356153736,0.11788064158517954,0,0.4849331802977119,0.25023974455304066,"p377"]
[210.100552277898,9.763273315429682,"C10H14N2O3",2,"2,6-Dihydroxypseudooxynicotine",5,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",5541360,{"v":1,"d":"1.00"},{"v":0.9555798092583272,"d":"0.96"},{"v":0.9287794057235494,"d":"0.93"},1,0.610323776568535,0.44617060217612636,5079942.166666667,4854290.166666667,4718145.666666667,401386.36768715247,575026.9763290118,609986.598386458,0.07901396404095921,0.1184574791753477,0.12928524074531356,0,0.10354257401644427,0.24549515527205704,"p654"]
[246.104054741263,4.6027463559751,"C10H18N2O3S",2,"9-mercaptodethiobiotin",5,"Metabolism of Cofactors and Vitamins","biotin biosynthesis II",145410,{"v":1,"d":"1.00"},{"v":0.6627068812683609,"d":"0.66"},{"v":0.9174804654544437,"d":"0.92"},1,0.034953881411786854,0.5368513138650135,128099.71875,84892.56510416667,117528.98958333333,16085.927445085492,4607.233251254628,21605.239214984435,0.12557347980192574,0.054271339847033286,0.1838290220275003,0,6.667739560853331,0.1540091351196843,"n1654"]
[217.058607909179,10.532638888888885,"C8H11NO6",1,"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate",5,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism",1087884,{"v":1,"d":"1.00"},{"v":0.652384149503649,"d":"0.65"},{"v":0.8821982724329469,"d":"0.88"},1,0.01720837461558706,0.17137547554911017,1022869.125,667303.6041666666,902373.375,101356.3700449434,35763.93008229144,66357.33523545669,0.09909026244676551,0.05359469042124189,0.07353645073521445,0,10.943988260434805,0.9892900291341861,"n1400"]
[152.058647160346,10.994440002441399,"C7H8N2O2",3,"N1-Methyl-2-pyridone-5-carboxamide",5,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism",1244449,{"v":1,"d":"1.00"},{"v":0.871022784889479,"d":"0.87"},{"v":0.8755889400370521,"d":"0.88"},1,0.2717490027068482,0.17681493573265858,1124610.4583333333,979561.3333333334,984696.4791666666,119552.65696972507,154442.24212773726,19983.37085498298,0.10630583779818434,0.15766469834225516,0.020293939582169112,0,0.5515562751486411,1.3324047913465324,"p1270"]
[143.040485362972,7.687992632830584,"C6H9NOS",1,"5-(2-Hydroxyethyl)-4-methylthiazole",5,"Metabolism of Cofactors and Vitamins","Thiamine metabolism",259752,{"v":1,"d":"1.00"},{"v":0.35298546392428864,"d":"0.35"},{"v":0.874767995857948,"d":"0.87"},1,0.02618618906615816,0.4926734356374961,205554.31770833334,72557.68619791667,179812.33854166666,47087.307902071014,19210.644244753927,34937.24421837393,0.2290747692728327,0.2647637383633316,0.19429836963206043,0,6.839250739747693,0.19275250367627333,"n2285"]
[73.0161957925827,18.469592511212333,"C2H3NO2",1,"Iminoglycine",5,"Metabolism of Cofactors and Vitamins","Thiamine metabolism",362764,{"v":1,"d":"1.00"},{"v":0.7609541764556566,"d":"0.76"},{"v":0.8660935636865743,"d":"0.87"},1,0.3035413430068602,0.5241882342717841,287195.0885416667,218542.30208333334,248737.81770833334,86741.71901225361,32829.06262951912,14325.164375712748,0.3020306491058568,0.15021834361844016,0.05759142098975173,0,0.5479277588919278,0.1913439460960359,"p360"]
[217.058635281907,13.064468609845184,"C8H11NO6",1,"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate",5,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism",329197,{"v":1,"d":"1.00"},{"v":0.9241536595057928,"d":"0.92"},{"v":0.8504410707035405,"d":"0.85"},1,0.7742495217797392,0.23354222591491658,241061.125,222777.52083333334,205008.28125,32609.164155938965,93563.3762182928,30275.694130486318,0.13527342559252956,0.41998571430503717,0.14768034708591227,0,0.03405056711808917,0.6564766643890584,"p2137"]
[225.063809522499,9.933061048719617,"C10H11NO5",2,"4-Amino-4-deoxychorismate",5,"Metabolism of Cofactors and Vitamins","Folate biosynthesis",236089,{"v":1,"d":"1.00"},{"v":0.6074819514570132,"d":"0.61"},{"v":0.850356490066067,"d":"0.85"},1,0.06836668788037217,0.46977316477758124,194115.53645833334,117921.68489583333,165067.40625,41799.43454226459,20456.366832811593,47122.55511269134,0.21533276163722623,0.17347417356597153,0.285474620236794,0,2.680713786060223,0.2126642460941596,"n435"]
[588.294713466436,4.212242889404283,"C33H40N4O6",3,"D-Urobilin",5,"Metabolism of Cofactors and Vitamins","Porphyrin and chlorophyll metabolism",182021,{"v":1,"d":"1.00"},{"v":0.05873882077929358,"d":"0.06"},{"v":0.7364081980085836,"d":"0.74"},1,"NA",0.027386665380420273,165389.50520833334,9714.784505208334,121794.1875,16053.902312584252,"NA",7124.988707848954,0.0970672370798976,"NA",0.058500235964454,0,"low",6.160756404990151,"n2424"]
[144.078674624176,4.818461134168833,"C7H12O3",8,"7-oxoheptanoate",5,"Metabolism of Cofactors and Vitamins","coenzyme B biosynthesis",219653,{"v":1,"d":"1.00"},{"v":1.5359139261602563,"d":"1.54"},{"v":0.5293361054531374,"d":"0.53"},1,0.22723687647579416,0.008987353915742728,101960.1796875,156602.05989583334,53971.204427083336,10968.645701527366,55496.154682515415,13140.84655417158,0.10757774000737749,0.35437691381217895,0.24347884568567013,0,0.9330030319434077,7.860056240905091,"n2756"]
[242.08059256427,7.0820258811668,"C12H10N4O2",1,"Lumichrome",5,"Metabolism of Cofactors and Vitamins","Riboflavin metabolism",4953964,{"v":1,"d":"1.00"},{"v":1.2429273904906253,"d":"1.24"},{"v":0.4699434523993216,"d":"0.47"},1,0.6687333378074709,0.06497376998089963,2329048.125,2894837.7083333335,1094520.9166666667,508767.85533714626,1943409.8757674147,654090.2663148425,0.21844454387869133,0.6713363827522851,0.5976041721585882,0,0.07932178048503048,2.2194618682418605,"n146"]
[262.080049604767,12.818310998987267,"C9H14N2O7",2,"L-beta-aspartyl-L-glutamicacid",5,"Peptide",0,2129437,{"v":1,"d":"1.00"},{"v":1.1274197290934003,"d":"1.13"},{"v":2.0650253557516782,"d":"2.07"},1,0.43080296753447356,0.48357136701268666,466967.5208333333,526468.3958333334,964299.7708333334,89470.4894479022,76012.4130689441,1009245.9640960378,0.1915989559364566,0.14438172105018002,1.0466101876430631,0,0.25686652128394477,0.24093474680477822,"n2020"]
[275.111540230016,9.630836995442701,"C10H17N3O6",7,"Gamma-Glutamylglutamine",5,"Peptide",0,2049542,{"v":1,"d":"1.00"},{"v":0.9060418619294434,"d":"0.91"},{"v":0.9939318287824515,"d":"0.99"},1,0.396375276206839,0.9522721850861745,1844247.2916666667,1670965.25,1833056.0833333333,253461.95238025594,183007.64846939288,162624.78226716365,0.13743382111799093,0.10952211511842803,0.08871784324865692,0,0.3072260652021677,1.3810061334871074E-3,"p977"]
[276.095786104217,11.03372972276475,"C10H16N2O7",2,"GammaGlutamylglutamicacid",5,"Peptide",0,7055985,{"v":1,"d":"1.00"},{"v":0.9063750831275581,"d":"0.91"},{"v":0.9194357880764467,"d":"0.92"},1,0.5258806324661943,0.49571128163999456,6128382.833333333,5554613.5,5634654.5,195237.4805373854,1301001.3741776948,1031007.6007610225,0.03185791192342864,0.23421996403128584,0.1829761879385901,0,0.1902161065903695,0.2213867212027654,"n1693"]
[218.090337896633,11.829175934968166,"C8H14N2O5",3,"gamma-L-Glutamyl-D-alanine",5,"Peptide",0,4588788,{"v":1,"d":"1.00"},{"v":0.8952030196132579,"d":"0.90"},{"v":0.8217734613083179,"d":"0.82"},1,0.12234084131464976,0.21000787558666112,4379788.25,3920799.6666666665,3599193.75,198619.4592299871,328872.3682814992,754919.7966026341,0.04534910089089058,0.0838789013061449,0.20974691807092466,0,1.4272420227911404,0.9999576346843675,"p614"]
[248.06442256621,12.8022333215784,"C8H12N2O7",2,"Asp-Asp",5,"Peptide(di-)","Acidic peptide",362479,{"v":1,"d":"1.00"},{"v":0.9861842514122107,"d":"0.99"},{"v":1.252632291671396,"d":"1.25"},1,0.9324321075344619,0.6102544569156441,173229.61979166666,170836.32291666666,216993.015625,20648.007701645285,39993.065578296664,126010.58800382055,0.11919444103426112,0.23410165294768806,0.5807126447866312,0,2.8274809378989844E-3,0.11746297547525489,"n855"]
[230.163091018185,6.6273870397497,"C11H22N2O3",2,"Leu-Val",5,"Peptide(di-)","Hydrophobic peptide",648617,{"v":1,"d":"1.00"},{"v":0.7879997362925469,"d":"0.79"},{"v":1.2347635979919187,"d":"1.23"},1,0.2534900868232928,0.282779379301203,424713.0625,334673.78125,524420.2291666666,58062.55497397996,96695.50049887295,117950.20381466995,0.13671007581496264,0.2889246362165484,0.22491543471177589,0,0.6372843062909535,0.5752025245017809,"n725"]
[252.122097230564,8.741674013491016,"C11H16N4O3",1,"Pro-His",5,"Peptide(di-)","Basic peptide",805188,{"v":1,"d":"1.00"},{"v":0.861415160777236,"d":"0.86"},{"v":1.086102156702109,"d":"1.09"},1,0.3829268526003773,0.2528628316047873,693449.7708333334,597348.1458333334,753157.2916666666,54585.39225644903,148582.89976553715,54985.661866950875,0.07871571172466119,0.24873752568237384,0.07300687714948992,0,0.368588720759703,0.5938689214739077,"p1821"]
[212.116159564792,10.6464874267578,"C10H16N2O3",2,"Pro-Pro",5,"Peptide(di-)","Nonpolar peptide",5073618,{"v":1,"d":"1.00"},{"v":1.1385669121608624,"d":"1.14"},{"v":1.078299037371766,"d":"1.08"},1,0.08360483042012197,0.29003370444278653,4174301,4752721,4501144.75,245252.46208206046,344006.1172090549,380673.91679518507,0.05875294141032486,0.07238087765072995,0.08457268937978168,0,1.8744557707963878,0.5209504877493802,"p1984"]
[268.153324167426,8.253211240415217,"C12H20N4O3",2,"His-Leu",5,"Peptide(di-)","Basic peptide",668447,{"v":1,"d":"1.00"},{"v":0.841199970481273,"d":"0.84"},{"v":1.0685586405822916,"d":"1.07"},1,0.05886673993618741,0.11036892375069815,596513.9791666666,501787.5416666667,637410.1666666666,19797.968024317717,47680.29554627559,27312.54276322051,0.033189445202903026,0.09502088351557604,0.04284924243686184,0,3.3665485666804225,1.4697665883385507,"p1152"]
[218.072746237996,8.231727826153783,"C8H14N2O3S",1,"Cys-Pro",5,"Peptide(di-)","Nonpolar peptide",765007,{"v":1,"d":"1.00"},{"v":0.8636027572512847,"d":"0.86"},{"v":1.046236856715382,"d":"1.05"},1,0.2566235983307481,0.677408353138824,651847.8541666666,562937.6041666666,681987.25,98686.32828825363,44151.182206104,58151.98891039218,0.1513947275540485,0.0784299749729143,0.0852684400044021,0,0.6763190704490077,0.06923311826424407,"p1198"]
[203.127146270915,12.115024029767065,"C8H17N3O3",1,"Lys-Gly",5,"Peptide(di-)","Basic peptide",790006,{"v":1,"d":"1.00"},{"v":0.9326477680276187,"d":"0.93"},{"v":1.0379050208960199,"d":"1.04"},1,0.589726068653408,0.6979393191048742,664390.875,619642.6666666666,689574.625,47141.90900252496,117668.75333036232,90565.4946028572,0.07095508198020474,0.1898977582730945,0.1313353063170751,0,0.12461820854291457,0.06083967449517297,"p1490"]
[219.085526550148,10.468466751663765,"C7H13N3O5",{"$f":"COUNTIF(DBform,$C770)","v":3},"Asn-Ser",5,{"$f":"HYPERLINK(colGlink&MID($E770,IFERROR(FIND(\"]\",$E770),0)+1,256),INDEX(DB,MATCH($E770,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Peptide(di-)"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E770,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E770,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Polar peptide"},467406,{"v":1,"d":"1.00"},{"v":0.9886968602829794,"d":"0.99"},{"v":1.029691145256245,"d":"1.03"},1,0.6945204899111254,0.7616073600194979,391834.34375,387405.3854166667,403468.3541666667,10849.008386831447,14442.765432736982,57537.78507662398,0.027687742434729976,0.037280755447432236,0.14260792570823533,0,0.060116473137407374,0.039480293263971435,"n1570"]
[218.090291728616,8.7928091543692,"C8H14N2O5",3,"L-Ala-L-Glu",5,"Peptide(di-)","Acidic peptide",7306569,{"v":1,"d":"1.00"},{"v":0.842929832645889,"d":"0.84"},{"v":1.0202379129085273,"d":"1.02"},1,0.2633421393604597,0.3789299124718357,6938421.333333333,5848602.333333333,7078840.5,126891.53859232744,1227947.7472468386,204032.40747060257,0.01828824346292136,0.2099557598998163,0.028822857001878,0,0.7793562085210356,0.3415435322146296,"p1806"]
[260.148384521519,12.840203631365734,"C10H20N4O4",2,"Lys-Asn",5,"Peptide(di-)","Basic peptide",570995,{"v":1,"d":"1.00"},{"v":1.0792142323734941,"d":"1.08"},{"v":1.014691456207981,"d":"1.01"},1,0.766581519207683,0.9517762798602115,428574.2760416667,462523.4583333333,434870.65625,159203.6281983198,87139.85902526288,17397.15226031418,0.3714726643622488,0.18840095016859137,0.040005348740552504,0,0.03499018551145318,1.545683822611323E-3,"p1261"]
[216.147481713543,10.864912923177084,"C10H20N2O3",1,"Val-Val",5,"Peptide(di-)","Hydrophobic peptide",81193040,{"v":1,"d":"1.00"},{"v":0.9504642213427416,"d":"0.95"},{"v":1.0112107446606065,"d":"1.01"},1,0.6003783543641095,0.8149540681999948,76805602.66666667,73000977.33333333,77666650.66666667,5257398.8555943705,10002071.408682754,2482971.956981794,0.06845072069040689,0.1370128424858178,0.031969602598653675,0,0.1133692356821473,0.02193152051260707,"p130"]
[176.079795169329,10.591127748842583,"C6H12N2O4",4,"Ala-Ser",5,"Peptide(di-)","Polar peptide",17253056,{"v":1,"d":"1.00"},{"v":0.9278903535797783,"d":"0.93"},{"v":1.0095928035009192,"d":"1.01"},1,0.21841450278860558,0.9221602656127911,14729236,13667116,14870530.666666666,747094.1519146031,993975.4920575256,2140560.464134875,0.05072185359203988,0.07272752291394363,0.14394647454869186,0,0.7296241732894094,3.8839698445067377E-3,"p1310"]
[220.088364553359,7.753914727105033,"C8H16N2O3S",2,"Met-Ala",5,"Peptide(di-)","Hydrophobic peptide",1177505,{"v":1,"d":"1.00"},{"v":0.8290121812380187,"d":"0.83"},{"v":1.008466732501928,"d":"1.01"},1,0.27917097119681433,0.9400541954927036,1053028.2291666667,872973.2291666666,1061943.9375,72796.33885996797,213615.96902138783,172636.13339732474,0.06913047233080988,0.24469933542555933,0.16256614619764212,0,0.6365425038385577,2.2645042687848426E-3,"p1675"]
[203.090721091281,10.853394458912032,"C7H13N3O4",3,"Ala-Asn",5,"Peptide(di-)","Polar peptide",1585063,{"v":1,"d":"1.00"},{"v":1.012917973854624,"d":"1.01"},{"v":0.9848527032774005,"d":"0.98"},1,0.8094663540719091,0.9057557965253479,1442983,1461623.4166666667,1421125.7083333333,110739.37801707834,51222.42789118719,269294.11977956205,0.07674336982284499,0.03504488728567545,0.18949352488696064,0,0.023340254679355674,0.005634901238169544,"p156"]
[202.095396322334,8.40878714102285,"C8H14N2O4",5,"Pro-Ser",5,"Peptide(di-)","Polar peptide",4210679,{"v":1,"d":"1.00"},{"v":1.1218009306860555,"d":"1.12"},{"v":0.9847974713693116,"d":"0.98"},1,0.29863719374326425,0.8579232000645265,3271045.75,3669462.1666666665,3221317.5833333335,303192.2019815772,474775.5912773629,333870.9853504741,0.09268968554829207,0.1293856074032365,0.10364423150262424,0,0.5002109879500884,0.012158048874824964,"p1131"]
[176.079713827081,12.997174072265617,"C6H12N2O4",4,"Thr-Gly",5,"Peptide(di-)","Polar peptide",4203309,{"v":1,"d":"1.00"},{"v":0.9726964268912189,"d":"0.97"},{"v":0.9752558847782078,"d":"0.98"},1,0.7355073518658385,0.7979828777996225,3687890.3333333335,3587197.75,3596636.75,138023.45643796213,438526.1325368763,532359.3421148327,0.037426128209514395,0.12224754895011748,0.14801587680903075,0,0.047971259120822986,0.02753190708831543,"p1065"]
[228.147322957002,9.35619167751735,"C11H20N2O3",3,"Leu-Pro",5,"Peptide(di-)","Hydrophobic peptide",295844416,{"v":1,"d":"1.00"},{"v":0.9012931227576529,"d":"0.90"},{"v":0.9701523418783032,"d":"0.97"},1,0.031228808519116753,0.5749410003798103,281918890.6666667,254091557.33333334,273504272,3189718.5407142118,10034349.330989828,21868537.053982556,0.01131431289748387,0.03949107729630755,0.07995683904338634,0,6.984874812913233,0.1449728931198749,"p379"]
[236.116177854055,7.185221499488467,"C12H16N2O3",4,"Phe-Ala",5,"Peptide(di-)","Hydrophobic peptide",2943818,{"v":1,"d":"1.00"},{"v":1.0373965676479577,"d":"1.04"},{"v":0.9623099236736634,"d":"0.96"},1,0.925533602832806,0.4451246982153998,1686775.7916666667,1749855.4166666667,1623201.0833333333,33708.667153814036,1034290.4445514833,115709.55358017817,0.019984082840379887,0.5910719449734442,0.07128479322017343,0,3.7156271427914054E-3,0.27826165146854454,"p466"]
[206.07268625228,8.2934573703342,"C7H14N2O3S",1,"Met-Gly",5,"Peptide(di-)","Hydrophobic peptide",285160,{"v":1,"d":"1.00"},{"v":0.7719292388997558,"d":"0.77"},{"v":0.958168379507886,"d":"0.96"},1,0.07316788641232905,0.6842782752977652,262111.703125,202331.6875,251147.14583333334,33870.00256095721,17073.92426900165,26873.107065500186,0.12921972638819848,0.08438581459961209,0.10700144322298513,0,2.483950993803478,0.06431224660369714,"p1176"]
[261.132301737459,8.873533460828984,"C10H19N3O5",5,"Lys-Asp",5,"Peptide(di-)","Basic peptide",2345831,{"v":1,"d":"1.00"},{"v":0.7894355142637434,"d":"0.79"},{"v":0.9562938903856003,"d":"0.96"},1,0.14436835070012122,0.6669770166300266,2091236.0416666667,1650896,1999836.25,70833.17705976404,333739.803463927,313398.78749418946,0.033871440453614045,0.20215677030165863,0.15671222456048062,0,1.6658077860820848,0.08092051872180404,"p583"]
[260.137089164634,9.514011072229449,"C11H20N2O5",4,"Glu-Leu",5,"Peptide(di-)","Hydrophobic peptide",1448213,{"v":1,"d":"1.00"},{"v":0.762144938889314,"d":"0.76"},{"v":0.9530276177173956,"d":"0.95"},1,0.10234029242301619,0.7100960908498797,1334630.875,1017182.1666666666,1271940.0833333333,154833.50878216536,202962.78243699664,220847.6239859858,0.11601223355646209,0.19953434997991673,0.17363052464485385,0,1.5463840358067218,0.054024641300160436,"p1560"]
[276.095837438033,12.75156849048755,"C10H16N2O7",2,"Glu-Glu",5,"Peptide(di-)","Acidic peptide",1822746,{"v":1,"d":"1.00"},{"v":1.1986902216731574,"d":"1.20"},{"v":0.9501333063807329,"d":"0.95"},1,0.22798903579171614,0.7836310695982089,1425960.125,1709284.4583333333,1354852.2083333333,290884.36299394065,98681.00718677326,302100.77478882007,0.20399193350090392,0.057732349174340385,0.2229769217119617,0,0.8507818847267342,0.028749012547550502,"n832"]
[234.085227670965,9.69991658528645,"C8H14N2O6",3,"Thr-Asp",5,"Peptide(di-)","Acidic peptide",673719,{"v":1,"d":"1.00"},{"v":0.8903463435148181,"d":"0.89"},{"v":0.9404480169908775,"d":"0.94"},1,0.05771068039256154,0.5966218805083974,606168.4166666666,539699.8333333334,570069.8854166666,30533.712018205675,6698.968519401923,98346.00606152856,0.050371664340598976,0.012412396865174603,0.17251570128046148,0,4.521230091688546,0.12288512973529583,"p990"]
[172.084901698204,11.06779248786695,"C7H12N2O3",2,"Glycylproline",5,"Peptide(di-)","Polar peptide",9354946,{"v":1,"d":"1.00"},{"v":0.9775301422971516,"d":"0.98"},{"v":0.9384157482603709,"d":"0.94"},1,0.6570711596151474,0.598421013916868,8291159.166666667,8104858,7780554.333333333,433391.2497248625,514178.1971478857,1398525.2673087742,0.05227149075454317,0.06344074099112973,0.17974622467672174,0,0.07675270358427047,0.12162018310897187,"p112"]
[261.096039905757,10.0547538474754,"C9H15N3O6",4,"Asp-Gln",5,"Peptide(di-)","Acidic peptide",287886,{"v":1,"d":"1.00"},{"v":0.846692464993628,"d":"0.85"},{"v":0.9365354458233183,"d":"0.94"},1,0.28132618815721344,0.5840707534139099,253476.546875,214616.68229166666,237389.77083333334,34693.56162360122,41190.69360507381,31435.427361943955,0.13687089417669115,0.19192680254508435,0.13242115383317904,0,0.5206635542735467,0.11806775374799221,"n1682"]
[229.106266503539,9.61024441189235,"C9H15N3O4",2,"Asn-Pro",5,"Peptide(di-)","Polar peptide",12697235,{"v":1,"d":"1.00"},{"v":0.40466359105823313,"d":"0.40"},{"v":0.9336697980445816,"d":"0.93"},1,0.021570696059850788,0.6531896134941375,10619109.333333334,4297166.916666667,9914741.666666666,1801905.7733067907,410749.94376767054,1756723.6752672128,0.16968520774624826,0.09558622034777538,0.17718300025640737,0,11.701367472938273,0.07834175201408099,"p1537"]
[190.095332397112,7.41569632071035,"C7H14N2O4",5,"Thr-Ala",5,"Peptide(di-)","Polar peptide",2703366,{"v":1,"d":"1.00"},{"v":0.6260163040850651,"d":"0.63"},{"v":0.9313719479027105,"d":"0.93"},1,0.03719168909487392,0.3793389839382767,2583698.0833333335,1617437.125,2406383.9166666665,119245.38792086042,376973.42989518173,268983.69427361764,0.046152988497408766,0.2330683672759037,0.11177921046206751,0,5.972427684832218,0.36317084236763647,"p1879"]
[246.121507070751,10.82799445258245,"C10H18N2O5",6,"Glu-Val",5,"Peptide(di-)","Hydrophobic peptide",12549952,{"v":1,"d":"1.00"},{"v":0.8879421079206142,"d":"0.89"},{"v":0.9255706346162037,"d":"0.93"},1,0.41159671924959373,0.42120350686257335,11472519.333333334,10186933,10618627,1370107.4956956275,1968497.07132726,859144.8876708747,0.11942516337408024,0.1932374612974543,0.08090922561559745,0,0.28732299399711897,0.2787922188372498,"p134"]
[202.13182457537,7.110766647801251,"C9H18N2O3",3,"Ile-Ala",5,"Peptide(di-)","Hydrophobic peptide",14710676,{"v":1,"d":"1.00"},{"v":0.8013382953028593,"d":"0.80"},{"v":0.91927574666374,"d":"0.92"},1,0.27192684256396354,0.41892677619788143,13240799.666666666,10610359.833333334,12171946,1361684.8743752514,3041686.237708057,1536837.7633722436,0.10284007829249574,0.28667135568318286,0.12626064586322053,0,0.6230135293410989,0.2709755654505111,"p448"]
[303.154069567807,12.117322342484083,"C11H21N5O5",1,"Glu-Arg",5,"Peptide(di-)","Basic peptide",743483,{"v":1,"d":"1.00"},{"v":0.7441874916027936,"d":"0.74"},{"v":0.9188899196433072,"d":"0.92"},1,0.03364688235464355,0.6220603598613136,640869.1458333334,476926.8020833333,588888.1979166666,66751.23433363493,32105.47254920455,148705.21925927003,0.10415735375563623,0.06731740050875726,0.25251859314781727,0,4.898778394657894,0.10169829673973971,"p1491"]
[291.121692644274,8.785985197844317,"C14H17N3O4",1,"Trp-Ser",5,"Peptide(di-)","Hydrophobic peptide",701242,{"v":1,"d":"1.00"},{"v":0.7048450433033857,"d":"0.70"},{"v":0.9144268426067615,"d":"0.91"},1,0.16233094743294946,0.4668286044420542,605007.0625,426436.2291666667,553234.6979166666,92686.49931525307,146691.7242446136,58340.23348411261,0.15319903693728049,0.34399451597083036,0.10545295460282275,0,1.0590613666008897,0.22346965575766964,"p1824"]
[280.10577998593,9.607964748806417,"C13H16N2O5",2,"Phe-Asp",5,"Peptide(di-)","Hydrophobic peptide",1802654,{"v":1,"d":"1.00"},{"v":0.7985158537504198,"d":"0.80"},{"v":0.9126897783115998,"d":"0.91"},1,0.13110772318264927,0.4978956839151135,1663476,1328311.9583333333,1518237.5416666667,75518.36420585476,244619.34524450253,303848.4347851929,0.04539792831748384,0.18415805391937648,0.20013234190720838,0,1.713947379754622,0.21518798339531642,"p1552"]
[274.163854529087,7.997801485928616,"C11H22N4O4",2,"Lys-Gln",5,"Peptide(di-)","Basic peptide",488433,{"v":1,"d":"1.00"},{"v":0.7987412756628061,"d":"0.80"},{"v":0.9106619062718426,"d":"0.91"},1,0.2058595270557132,0.4849304524194956,442274.8229166667,353263.15625,402762.8333333333,49394.36914227365,84181.00951397525,72644.03861626089,0.11168252539570973,0.2382954690423515,0.18036430525390476,0,0.8317102821078225,0.20230729598579794,"p914"]
[217.142702205743,7.460094423647266,"C9H19N3O3",3,"Ala-Lys",5,"Peptide(di-)","Basic peptide",73270,{"v":1,"d":"1.00"},{"v":0.777839040599938,"d":"0.78"},{"v":0.9085444611006954,"d":"0.91"},1,0.08897994480230467,0.5490043233920197,66534.63541666667,51753.236979166664,60449.674479166664,6264.018004070381,9061.531749361644,14165.478916536302,0.09414672470725327,0.1750911107842274,0.23433507357294842,0,1.8005029878093837,0.15434325977774627,"n2108"]
[279.121690112323,7.934424054181133,"C13H17N3O4",2,"Phe-Asn",5,"Peptide(di-)","Hydrophobic peptide",297211,{"v":1,"d":"1.00"},{"v":0.7662738983698006,"d":"0.77"},{"v":0.9064560982621468,"d":"0.91"},1,0.12165458326689593,0.5860329924822358,257644.56770833334,197426.30729166666,233543.48958333334,15614.60464498908,42636.61577476784,64195.24007811707,0.0606052158750174,0.21596218031763553,0.27487488601222954,0,1.7588613135169149,0.13307734939726967,"p925"]
[246.121492094542,9.715951651114,"C10H18N2O5",6,"Leu-Asp",5,"Peptide(di-)","Hydrophobic peptide",6315585,{"v":1,"d":"1.00"},{"v":0.7612294963598717,"d":"0.76"},{"v":0.9059609811031775,"d":"0.91"},1,0.20022259962360553,0.5403356291960791,5344752.166666667,4068583,4842136.916666667,877141.2742337097,1124429.462331564,960876.2047649632,0.1641126186737208,0.2763688149735581,0.1984405276640611,0,0.8008029613869633,0.1492456282282412,"p651"]
[204.074716417141,9.533581429940666,"C7H12N2O5",4,"Glu-Gly",5,"Peptide(di-)","Acidic peptide",5872594,{"v":1,"d":"1.00"},{"v":0.7663823342178028,"d":"0.77"},{"v":0.9045388426258811,"d":"0.90"},1,0.016947227213418285,0.24639278161174213,5644878.833333333,4326135.416666667,5106012.166666667,203282.13924269378,413949.3610230538,583722.7435701696,0.036011780809589944,0.09568571511383853,0.11432067228136639,0,8.177087610510167,0.7600387996325583,"n48"]
[230.1630606729,11.057750077681101,"C11H22N2O3",2,"Leu-Val",5,"Peptide(di-)","Hydrophobic peptide",648406016,{"v":1,"d":"1.00"},{"v":0.8806890108952045,"d":"0.88"},{"v":0.9024619285866929,"d":"0.90"},1,0.0646336722216302,0.20695275751351824,622026816,547812181.3333334,561355520,26535696.49540754,40100109.80196917,58463332.113763615,0.04266005228849738,0.0732004711986662,0.10414671278865062,0,2.3821047190929314,0.8929919792777145,"p103"]
[218.126688573003,11.030322265625,"C9H18N2O4",5,"Thr-Val",5,"Peptide(di-)","Hydrophobic peptide",7912449,{"v":1,"d":"1.00"},{"v":0.8778705384049122,"d":"0.88"},{"v":0.9023460189086943,"d":"0.90"},1,0.11895462437107768,0.23735243104427797,7593878.833333333,6666442.5,6852306.333333333,343650.5580587323,658770.4049923236,780955.3009874049,0.045253626717123546,0.09881888353380737,0.11396970056467191,0,1.5580119960647139,0.7554116450094541,"p1268"]
[231.12186689191,8.077144481517651,"C9H17N3O4",3,"Val-Asn",5,"Peptide(di-)","Hydrophobic peptide",1896086,{"v":1,"d":"1.00"},{"v":0.736830532159394,"d":"0.74"},{"v":0.9004459000114579,"d":"0.90"},1,0.022992581329279983,0.29628105478143074,1780444,1311885.5,1603193.5,130756.41956772859,173448.91570435264,211153.2803502514,0.07344034385115655,0.13221345590324204,0.13170791944344298,0,4.65321837247727,0.5093423746529969,"p2146"]
[254.137647713848,8.748914817527483,"C11H18N4O3",2,"Val-His",5,"Peptide(di-)","Basic peptide",441475,{"v":1,"d":"1.00"},{"v":1.11364728310947,"d":"1.11"},{"v":0.8989882604046039,"d":"0.90"},1,0.4226346392991125,0.5247195466663297,376161.1041666667,418910.7916666667,338164.4166666667,73188.13565830878,24847.878353734275,59265.697172299384,0.19456593158521016,0.0593154410151985,0.17525704731588715,0,0.30591901161439683,0.1627872699361047,"p1887"]
[186.100425706249,10.139872233072916,"C8H14N2O3",1,"Ala-Pro",5,"Peptide(di-)","Nonpolar peptide",4775451,{"v":1,"d":"1.00"},{"v":0.8495530829796698,"d":"0.85"},{"v":0.8989826852424351,"d":"0.90"},1,0.04172103462974927,0.297715532147126,4564680.333333333,3877938.25,4103568.5833333335,194138.44665362404,313832.8776398156,574931.7241087367,0.042530567855089095,0.08092776558260452,0.1401053040623776,0,3.46315081860417,0.5774120855404146,"n743"]
[206.09029008295,10.431885217737266,"C7H14N2O5",5,"Thr-Ser",5,"Peptide(di-)","Polar peptide",2501328,{"v":1,"d":"1.00"},{"v":0.9776960661206588,"d":"0.98"},{"v":0.8955148340423936,"d":"0.90"},1,0.8351819655127543,0.27008324506123205,2223208.3333333335,2173622.0416666665,1990916.0416666667,179884.853174421,334126.4898257636,251746.67743010758,0.08091227910463676,0.15371876224146389,0.12644766135861835,0,0.01707511231738126,0.5636364647236443,"n226"]
[261.143523507544,13.055088975694433,"C9H19N5O4",1,"Ser-Arg",5,"Peptide(di-)","Basic peptide",2519854,{"v":1,"d":"1.00"},{"v":0.9403013289623678,"d":"0.94"},{"v":0.8949680404927637,"d":"0.89"},1,0.695222552743627,0.3781779606667188,2189345.9166666665,2058644.875,1959394.625,335950.9957137841,417182.8872685628,200771.68926622224,0.15344811121728896,0.2026492729925373,0.10246618353677593,0,0.05954160487774385,0.3452163464766116,"p2129"]
[192.056959408455,8.08694260208695,"C6H12N2O3S",1,"Ala-Cys",5,"Peptide(di-)","Nonpolar peptide",4353232,{"v":1,"d":"1.00"},{"v":0.6692225458120963,"d":"0.67"},{"v":0.8911837057544644,"d":"0.89"},1,0.03359787132826694,0.0666866490578152,4086047.8333333335,2734475.3333333335,3641419.25,231466.153509173,537515.3226883598,199502.75371360793,0.05664793045761937,0.19656981949554725,0.0547870871264296,0,5.333582317535969,2.1171445899431482,"p2142"]
[278.093545388423,10.887864741572617,"C10H18N2O5S",1,"Glu-Met",5,"Peptide(di-)","Hydrophobic peptide",1629445,{"v":1,"d":"1.00"},{"v":0.9702616467892629,"d":"0.97"},{"v":0.8880672019001289,"d":"0.89"},1,0.8678965592119501,0.42460621706578494,1309174.2916666667,1270241.6041666667,1162634.75,202642.29636388936,316944.3969301115,201472.3893871301,0.1547863394918274,0.24951504964918914,0.17328949559363344,0,0.010710707427920007,0.26298243794693843,"p155"]
[236.083045343025,13.202290852864584,"C8H16N2O4S",1,"Met-Ser",5,"Peptide(di-)","Hydrophobic peptide",894071,{"v":1,"d":"1.00"},{"v":0.8191586288244574,"d":"0.82"},{"v":0.8847341349841799,"d":"0.88"},1,0.2238647731606651,0.40203650488115383,814437.4166666666,667153.4375,720560.5833333334,67930.03366350396,149124.1776768636,150329.965788612,0.08340730947938066,0.22352305975619527,0.20862918298025876,0,0.807841451221911,0.32384042149637404,"p834"]
[246.10373671967,8.704922146267348,"C10H18N2O3S",2,"Met-Pro",5,"Peptide(di-)","Hydrophobic peptide",10553391,{"v":1,"d":"1.00"},{"v":0.7243600136713478,"d":"0.72"},{"v":0.8840972466093228,"d":"0.88"},1,0.06769067474234285,0.04129902928893124,10294035,7456587.333333333,9100928,242888.9544380312,1392443.1762030106,524388.5030204229,0.02359511643762929,0.1867400077215409,0.05761923432647999,0,4.029799937843098,4.26226529135954,"p674"]
[192.074718194723,11.059048235857917,"C6H12N2O5",1,"Ser-Ser",5,"Peptide(di-)","Polar peptide",639931,{"v":1,"d":"1.00"},{"v":0.9719402354200035,"d":"0.97"},{"v":0.8826547881029675,"d":"0.88"},1,0.8082621172397483,0.38517366380646556,541379.0520833334,526188.0833333334,477850.8125,93653.66566546357,23590.656675476162,58365.00399703763,0.17299092993174708,0.04483312606783568,0.1221406398613953,0,0.024740266363708987,0.3314180193142628,"n1702"]
[252.110769759065,12.821814756040217,"C12H16N2O4",3,"Ala-Tyr",5,"Peptide(di-)","Hydrophobic peptide",590822,{"v":1,"d":"1.00"},{"v":0.8850887990738927,"d":"0.89"},{"v":0.880082400620223,"d":"0.88"},1,0.24398925192323703,0.44487089735966845,547047.8645833334,484185.9375,481447.1979166667,40986.76748921716,65430.49221726783,118666.70891580549,0.07492354900322169,0.13513505277560406,0.24647917659361976,0,0.6629054137887319,0.2730318856127471,"p1260"]
[233.137493966047,13.326461113823784,"C9H19N3O4",1,"Lys-Ser",5,"Peptide(di-)","Basic peptide",295988,{"v":1,"d":"1.00"},{"v":0.6742846765903782,"d":"0.67"},{"v":0.8781405437715016,"d":"0.88"},1,0.2911417390218501,0.77641686130168,194312.23958333334,131021.765625,170633.45572916666,77597.05172375638,21792.795726252338,109267.97126085892,0.39934206867333166,0.16632958365578687,0.6403666314669941,0,0.6166168826671563,0.031217153756169392,"p2591"]
[162.064091834045,10.431885217737266,"C5H10N2O4",1,"Gly-Ser",5,"Peptide(di-)","Polar peptide",1398216,{"v":1,"d":"1.00"},{"v":0.7734640190388756,"d":"0.77"},{"v":0.877391962451054,"d":"0.88"},1,0.11191107754916477,0.28133064122569823,1235489.625,955606.7708333334,1084008.6666666667,180662.6533955967,28723.57699316836,65140.7434835008,0.14622757629032837,0.030057946291150776,0.06009245634890446,0,2.3408535327209457,0.6221540962020236,"n230"]
[218.126659576478,8.245485076904282,"C9H18N2O4",5,"Ile-Ser",5,"Peptide(di-)","Hydrophobic peptide",3181046,{"v":1,"d":"1.00"},{"v":0.7330881580228498,"d":"0.73"},{"v":0.8738439459815347,"d":"0.87"},1,0.08195605173081112,0.13779948851744564,3021250.8333333335,2214843.2083333335,2640101.75,170032.51293325194,466482.0467623579,290043.3511524614,0.05627884684624341,0.2106162842621194,0.10986067152618696,0,2.637929353617465,1.2852044074188382,"p1188"]
[220.069568464071,12.348613145616318,"C7H12N2O6",2,"Asp-Ser",5,"Peptide(di-)","Acidic peptide",3214106,{"v":1,"d":"1.00"},{"v":0.9167665442724107,"d":"0.92"},{"v":0.8685056323153686,"d":"0.87"},1,0.44860372301116114,0.2559760445278725,2942698.9166666665,2697767.9166666665,2555750.5833333335,308146.77334088134,396669.13309081853,395204.96371363616,0.10471569877421699,0.14703604807523202,0.15463361968529446,0,0.23777644154435548,0.5961940735396734,"p522"]
[245.173745378911,17.735870587384166,"C11H23N3O3",1,"Lys-Val",5,"Peptide(di-)","Basic peptide",1108496,{"v":1,"d":"1.00"},{"v":0.8365987698224674,"d":"0.84"},{"v":0.8669412856806635,"d":"0.87"},1,0.07986117398257624,0.2669900907444823,1030887.7916666666,862439.4583333334,893719.1875,71813.99413070636,97869.35471746874,156361.4233845665,0.06966228013487535,0.11347968112057574,0.17495587604195473,0,1.925590054118541,0.6355176029211657,"p2068"]
[244.105849750036,11.817755579065384,"C10H16N2O5",2,"Glu-Pro",5,"Peptide(di-)","Acidic peptide",12625636,{"v":1,"d":"1.00"},{"v":1.4257445684599344,"d":"1.43"},{"v":0.8658367916200665,"d":"0.87"},1,0.03661780887420403,0.10524598384138627,7813077.166666667,11139452.333333334,6764849.666666667,686951.1038185892,1405338.6783819564,492236.2108633272,0.08792324575384511,0.1261586868302912,0.07276380631025511,0,4.521994535815667,1.5384815142082362,"p610"]
[262.135276803739,4.84522032561125,"C11H22N2O3S",2,"Leu-Met",5,"Peptide(di-)","Hydrophobic peptide",7098731,{"v":1,"d":"1.00"},{"v":1.3079670494068865,"d":"1.31"},{"v":0.8650910285717408,"d":"0.87"},1,0.10635439519078578,0.21371588633238797,4591328.583333333,6005306.5,3971917.1666666665,580287.4727754723,948227.4533371463,412246.5758852122,0.12638770287143772,0.1578982610358266,0.10379032557498676,0,1.6177554291690663,0.7572233058258936,"p1585"]
[259.153076838963,7.152116676613133,"C11H21N3O4",5,"Leu-Gln",5,"Peptide(di-)","Hydrophobic peptide",1629904,{"v":1,"d":"1.00"},{"v":1.1294774743585625,"d":"1.13"},{"v":0.8627885646950305,"d":"0.86"},1,0.5403232831542394,0.5072642847589346,1110149.6666666667,1253889.0416666667,957824.4375,137128.97439855253,328637.4183195751,318458.15788251645,0.12352296137717694,0.2620944975184972,0.3324807192367301,0,0.16293282594745293,0.1930043614220942,"p476"]
[289.138477432128,13.7907315854673,"C10H19N5O5",1,"Asp-Arg",5,"Peptide(di-)","Basic peptide",166396,{"v":1,"d":"1.00"},{"v":0.4651046858101334,"d":"0.47"},{"v":0.8604767502882983,"d":"0.86"},1,0.061006148814147544,0.5339968972571747,127813.1328125,59446.486979166664,109980.22916666667,34664.47098851554,13515.462957850597,29200.728253431982,0.27121212214841656,0.2273551162508083,0.2655088871398922,0,3.3764508601085628,0.154802707356134,"p2523"]
[248.100823914768,9.11364452220775,"C9H16N2O6",1,"Glu-Thr",5,"Peptide(di-)","Acidic peptide",1134561,{"v":1,"d":"1.00"},{"v":0.8617245512233034,"d":"0.86"},{"v":0.8600609640351141,"d":"0.86"},1,0.317992922457622,0.06761364629914847,1059094.375,912647.625,910885.7291666666,66941.63699272393,192452.04472376846,77506.44222237253,0.06320648902768833,0.21087223529866575,0.08508909486734424,0,0.5165506130568197,2.0942886470197783,"n203"]
[162.063957494828,12.593685234917533,"C5H10N2O4",1,"Gly-Ser",5,"Peptide(di-)","Polar peptide",1030458,{"v":1,"d":"1.00"},{"v":0.9633890593400152,"d":"0.96"},{"v":0.8552581634789297,"d":"0.86"},1,0.7603935325310545,0.28358550132817684,914233.7708333334,880762.8125,781905.8958333334,77339.78611350857,155044.8374508867,156845.34437521896,0.08459519718136486,0.17603472268634945,0.2005936330842698,0,0.037318194843701434,0.5725826023336344,"p278"]
[278.126536463191,9.821779717339401,"C14H18N2O4",3,"Pro-Tyr",5,"Peptide(di-)","Hydrophobic peptide",1219039,{"v":1,"d":"1.00"},{"v":0.7931443470971621,"d":"0.79"},{"v":0.8450676139247849,"d":"0.85"},1,0.17467488804839654,0.1811903035247396,1177632.7916666667,934032.7916666666,995179.3333333334,55950.78791535358,209253.32103608327,161680.71303287114,0.04751123466608652,0.22403209277342015,0.1624638973272534,0,1.2647952693902853,1.1372724234047187,"p303"]
[228.147595076734,8.32324077464915,"C11H20N2O3",3,"Leu-Pro",5,"Peptide(di-)","Hydrophobic peptide",1285983,{"v":1,"d":"1.00"},{"v":0.6736686702393855,"d":"0.67"},{"v":0.8362095925790233,"d":"0.84"},1,0.05700800055874456,0.11744300479717672,1146722.375,772510.9375,958900.25,120642.2305107518,192797.39059225775,109738.65516835969,0.10520613632462854,0.24957237656231598,0.11444220101971993,0,2.707262771570589,1.3263522647075119,"n689"]
[234.085096120453,12.451505420826084,"C8H14N2O6",3,"Glu-Ser",5,"Peptide(di-)","Acidic peptide",4807602,{"v":1,"d":"1.00"},{"v":0.6959135635735095,"d":"0.70"},{"v":0.814020783278264,"d":"0.81"},1,0.06631270413066558,0.2975415085211143,4443820.916666667,3092515.25,3617362.5833333335,506372.2392904448,735213.9535386536,1014133.0328780315,0.11394974027672503,0.23773979887040284,0.2803515018236094,0,2.2912623134332546,0.5315936840331295,"p544"]
[230.090237072132,9.06554814091435,"C9H14N2O5",1,"Aspartyl-L-proline",5,"Peptide(di-)","Acidic peptide",1405737,{"v":1,"d":"1.00"},{"v":0.6739343505596792,"d":"0.67"},{"v":0.8100246737419052,"d":"0.81"},1,0.013991405747233635,0.054794558519358605,1266376.625,853454.7083333334,1025796.3125,122039.15208902991,120271.799679744,76878.29518702455,0.096368765562954,0.14092347081266496,0.07494499078443952,0,5.80759970596962,2.7821269136360205,"n817"]
[278.163056645885,7.089607351797583,"C15H22N2O3",2,"Leu-Phe",5,"Peptide(di-)","Hydrophobic peptide",1084906,{"v":1,"d":"1.00"},{"v":0.5657878390141963,"d":"0.57"},{"v":0.799716361979239,"d":"0.80"},1,0.035043822956484,0.4055386792421459,919628.7083333334,520314.7395833333,735442.125,96238.40731749998,169679.40318206276,302736.1585013077,0.10464919857919106,0.3261091610011694,0.4116383168849727,0,4.190259247772693,0.33618429316989,"n175"]
[260.13721305875,7.099153645833334,"C11H20N2O5",4,"Glu-Leu",5,"Peptide(di-)","Hydrophobic peptide",5178440,{"v":1,"d":"1.00"},{"v":0.8153418347838206,"d":"0.82"},{"v":0.7954654784138971,"d":"0.80"},1,0.43855691054897294,0.30420239688812956,4104214.6666666665,3346337.9166666665,3264761.0833333335,930363.9861408515,1198599.4589997097,806069.3289165774,0.22668502057093137,0.3581824337076069,0.24689994408214935,0,0.2494886303719885,0.46503711121445385,"n145"]
[275.126839359957,7.279237026638451,"C14H17N3O3",1,"Trp-Ala",5,"Peptide(di-)","Hydrophobic peptide",5154566,{"v":1,"d":"1.00"},{"v":0.7266412879818388,"d":"0.73"},{"v":0.7952149256296689,"d":"0.80"},1,0.025479472201549308,0.08167489489618278,4846455.5,3521634.6666666665,3853973.75,505024.60121339635,394634.3249093324,543130.247471601,0.10420493930324881,0.11205998414448415,0.14092733440947827,0,4.272662215220458,1.7908142363727904,"p424"]
[218.12670182701,7.135246276855467,"C9H18N2O4",5,"Leu-Ser",5,"Peptide(di-)","Hydrophobic peptide",1232059,{"v":1,"d":"1.00"},{"v":0.9533478282775739,"d":"0.95"},{"v":0.79392941241604,"d":"0.79"},1,0.8340482167979003,0.3273707892860681,949785.1875,905475.6458333334,754062.3958333334,263971.76017415465,218240.73917804114,28953.475182471062,0.2779278553174474,0.24102331209271605,0.03839665701731996,0,0.016736285354332362,0.5432181001875541,"p487"]
[278.162876346154,4.831472156665933,"C15H22N2O3",2,"Leu-Phe",5,"Peptide(di-)","Hydrophobic peptide",3552188,{"v":1,"d":"1.00"},{"v":1.0549294563756453,"d":"1.05"},{"v":0.7844543899270645,"d":"0.78"},1,0.5407392845031529,0.037548934321344665,3020317.8333333335,3186222.25,2369301.5833333335,200753.70889418578,367831.6103649705,286123.4671765766,0.06646774279136929,0.115444429642336,0.12076278899625516,0,0.15674225070123796,3.469155291781866,"p1587"]
[232.142385802503,5.6900629114221495,"C10H20N2O4",3,"Ile-Thr",5,"Peptide(di-)","Hydrophobic peptide",1085891,{"v":1,"d":"1.00"},{"v":0.8410327711070287,"d":"0.84"},{"v":0.759057028436805,"d":"0.76"},1,0.26003993925291086,0.045332210018968803,982280.4166666666,826130.0208333334,745606.8541666666,95824.99097886145,172216.58508181936,105053.95729117727,0.09755360012575647,0.20846184104059207,0.14089725262597225,0,0.6277633943608422,2.7704155607090537,"n2254"]
[261.111331705226,7.10843895806205,"C13H15N3O3",{"$f":"COUNTIF(DBform,$C834)","v":1},"Trp-Gly",5,{"$f":"HYPERLINK(colGlink&MID($E834,IFERROR(FIND(\"]\",$E834),0)+1,256),INDEX(DB,MATCH($E834,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Peptide(di-)"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E834,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E834,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Hydrophobic peptide"},1368218,{"v":1,"d":"1.00"},{"v":0.7269728704194078,"d":"0.73"},{"v":0.7572966931173633,"d":"0.76"},1,0.16054994374536466,0.053452905364588015,1277996.1666666667,929068.5416666666,967822.2708333334,89974.33907112973,286487.5419030667,155492.41071130682,0.07040266740846748,0.30835996382907704,0.16066215398972136,0,1.3502253670297715,2.9810379067318653,"n171"]
[278.093655579679,7.106150026674617,"C10H18N2O5S",1,"Glu-Met",5,"Peptide(di-)","Hydrophobic peptide",1227639,{"v":1,"d":"1.00"},{"v":1.0792863808994093,"d":"1.08"},{"v":0.7548740825226319,"d":"0.75"},1,0.5867121772051036,0.1998512070254068,976863.3333333334,1054315.2916666667,737408.8125,90288.36836761198,199647.39243970576,225992.3208827691,0.09242681681942405,0.18936213295749718,0.3064681585735309,0,0.12494630412116091,0.9681542195903341,"n173"]
[232.142256443474,7.111859300401466,"C10H20N2O4",3,"Leu-Thr",5,"Peptide(di-)","Hydrophobic peptide",12381089,{"v":1,"d":"1.00"},{"v":1.0837682341469272,"d":"1.08"},{"v":0.7301890631528737,"d":"0.73"},1,0.6840388663185264,0.08857488689113786,8671996.5,9398434.333333334,6332197,955637.6768952499,2583500.4806524767,1438106.1409278002,0.11019811607341515,0.27488626179890424,0.22711013901301558,0,0.06954817226104726,1.8362766523728118,"p452"]
[250.062181442007,8.8825294777199,"C8H14N2O5S",2,"Glu-Cys",5,"Peptide(di-)","Acidic peptide",1317289,{"v":1,"d":"1.00"},{"v":0.44535139874024104,"d":"0.45"},{"v":0.4915112776510285,"d":"0.49"},1,0.043686087214811965,0.05310251307018233,1082617.7708333333,482145.3385416667,532118.84375,270649.10136186593,226250.54550133017,131262.88101565602,0.2499950662675126,0.46925797558401106,0.24667963286285333,0,2.897512302078338,3.3493161065428776,"p2089"]
[390.17478327535,7.182025881166799,"C15H26N4O8",10,"Ala-Val-Asp-Ser",5,"Peptide(tetra-)","Hydrophobic peptide",475556,{"v":1,"d":"1.00"},{"v":1.062068737494702,"d":"1.06"},{"v":1.3720490696912553,"d":"1.37"},1,0.7049212539132033,0.16808062648460192,290478.4427083333,308508.0729166667,398550.6770833333,57134.26568304437,51144.95720743479,90425.3184231176,0.19669020926421155,0.165781584656457,0.22688537147864507,0,0.05528236828409412,1.0208499267596658,"p504"]
[406.153372298991,12.023518315067983,"C15H26N4O7S",8,"Ala-Met-Ala-Asp",5,"Peptide(tetra-)","Hydrophobic peptide",1858904,{"v":1,"d":"1.00"},{"v":1.292164158475503,"d":"1.29"},{"v":1.2605365783284823,"d":"1.26"},1,0.05217497004158254,0.02582281052431701,1273687.9166666667,1645813.875,1605530.2083333333,125402.5106002632,184811.62002508627,104951.86030906501,0.09845623010105224,0.11229193217555435,0.06536897266979069,0,2.776154909975033,4.118043955403175,"p330"]
[403.188108639151,12.394338763201667,"C16H29N5O5S",1,"Cys-Lys-Gly-Pro",5,"Peptide(tetra-)","Basic peptide",1640630,{"v":1,"d":"1.00"},{"v":0.6224845019324696,"d":"0.62"},{"v":1.09417042795871,"d":"1.09"},1,0.21930790603383268,0.7940409529953545,1169164.5833333333,727786.8333333334,1279265.3125,438877.6251047475,224074.47143960607,522109.7955728405,0.37537711230825216,0.3078847557784517,0.4081325355039207,0,0.8022895997533108,0.026057292441663032,"p531"]
[377.190965075387,9.644622124565966,"C14H27N5O7",1,"Lys-Gly-Ser-Ser",5,"Peptide(tetra-)","Basic peptide",1163921,{"v":1,"d":"1.00"},{"v":1.0571459471112676,"d":"1.06"},{"v":1.0939496488883287,"d":"1.09"},1,0.4188842534291545,0.3481352758912354,934668.2083333334,988080.7083333334,1022479.9583333334,58313.47464690945,83013.31567351466,122729.29225543815,0.062389491936279656,0.08401471152446563,0.12003100036844713,0,0.2772042465715237,0.41764221884615,"p984"]
[554.238200448365,7.871811167399084,"C28H34N4O8",1,"Glu-Phe-Pro-Tyr",5,"Peptide(tetra-)","Hydrophobic peptide",90893,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":1.0609980532379766,"d":"1.06"},1,"NA",0.7551652626152323,69952.56119791667,0,74219.53125,18843.025679663817,"NA",10873.862336988606,0.269368631498013,"NA",0.1465094450726352,0,"low",0.038468232060061384,"n2054"]
[417.204298579211,12.346327944155084,"C17H31N5O5S",1,"Ala-Lys-Cys-Pro",5,"Peptide(tetra-)","Basic peptide",4205647,{"v":1,"d":"1.00"},{"v":1.2306469609767041,"d":"1.23"},{"v":1.0101567650746908,"d":"1.01"},1,0.22513133056703774,0.9715036302024425,3010157.0833333335,3704440.6666666665,3040730.5416666665,685944.3878046138,434167.7460298548,1188664.457339862,0.22787660870010978,0.11720197057995481,0.39091410470338434,0,0.7314326086172627,4.9629131671088944E-4,"p520"]
[443.238133532881,8.006950039333766,"C19H33N5O7",6,"Asn-Leu-Thr-Pro",5,"Peptide(tetra-)","Hydrophobic peptide",119373,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":1.0014218648763995,"d":"1.00"},1,"NA",0.9932960333775764,96568.453125,0,96705.76041666667,16765.565162375744,"NA",20574.05022701051,0.17361327244906868,"NA",0.2127489628163318,0,"low",2.6765960075267868E-5,"n2767"]
[424.163153562085,8.128040681061917,"C15H28N4O8S",2,"Met-Thr-Ser-Ser",5,"Peptide(tetra-)","Hydrophobic peptide",218401,{"v":1,"d":"1.00"},{"v":0.613516205113104,"d":"0.61"},{"v":1.0005275492976229,"d":"1.00"},1,0.1040073470995648,0.9933643531316968,200040.546875,122728.1171875,200146.078125,5619.205335220028,47455.69121164949,18998.111054597568,0.028090331800239076,0.386673341848374,0.09492122569962333,0,2.6174305555306745,2.8373859779364072E-5,"n2010"]
[486.193727974864,8.211383395724816,"C24H30N4O5S",1,"Ala-Phe-Phe-Cys",5,"Peptide(tetra-)","Hydrophobic peptide",1139165,{"v":1,"d":"1.00"},{"v":0.7636100140886262,"d":"0.76"},{"v":0.9914312212573213,"d":"0.99"},1,0.10978244472002403,0.9153137248990417,1067409.5,815084.5833333334,1058263.1041666667,90063.44123180961,172399.3017922136,106769.76874796259,0.08437571637858723,0.2115109343464419,0.10089151585043574,0,1.6828683950745384,0.004287615670831833,"p1194"]
[420.221793597539,8.117601860894084,"C17H32N4O8",3,"Ile-Thr-Thr-Ser",5,"Peptide(tetra-)","Hydrophobic peptide",911596,{"v":1,"d":"1.00"},{"v":0.599097289433916,"d":"0.60"},{"v":0.9828491042396772,"d":"0.98"},1,0.035539299271434566,0.7919453747662061,867775.375,519881.875,852892.25,53911.43794481226,138631.46518877568,73175.48076416312,0.06212602880648954,0.2666595468225848,0.08579686445053654,0,5.47024617177223,0.026813325980545533,"p2157"]
[516.204383675114,8.323959350585934,"C25H32N4O6S",2,"Cys-Phe-Phe-Thr",5,"Peptide(tetra-)","Hydrophobic peptide",279333,{"v":1,"d":"1.00"},{"v":0.8313611259223999,"d":"0.83"},{"v":0.9816835568382365,"d":"0.98"},1,0.30738609317843024,0.923903700285581,225922.91145833334,187823.52604166666,221784.80729166666,33939.167373708275,44421.07783964859,60458.531577018104,0.15022454851803568,0.23650433348692562,0.2725999689307383,0,0.46448546377828087,3.5622105002413515E-3,"p1177"]
[384.237110380411,4.82437860398065,"C18H32N4O5",3,"Ala-Val-Val-Pro",5,"Peptide(tetra-)","Hydrophobic peptide",3008013,{"v":1,"d":"1.00"},{"v":0.023707751395661177,"d":"0.02"},{"v":0.9650406865312756,"d":"0.97"},1,"NA",0.7490845711215067,2535626.1666666665,60113.994791666664,2446982.4166666665,413799.4267701098,"NA",91578.07007628237,0.16319417752108561,"NA",0.03742489911350979,0,"low",0.043747172679524014,"p2188"]
[420.185876536058,8.288003709581151,"C16H28N4O9",6,"Asp-Leu-Ser-Ser",5,"Peptide(tetra-)","Hydrophobic peptide",134471,{"v":1,"d":"1.00"},{"v":0.7392311489763423,"d":"0.74"},{"v":0.9602934539380574,"d":"0.96"},1,0.10048663164898859,0.7515284425250954,120900.57552083333,89373.47135416667,116100.03125,4454.040805064895,19477.505985979285,22704.8005415384,0.03684052607588608,0.2179338643879499,0.19556239819305302,0,2.4898024031140755,0.04304731154941823,"n710"]
[364.159706439585,9.567846227575217,"C13H24N4O8",2,"Ala-Thr-Ser-Ser",5,"Peptide(tetra-)","Polar peptide",361039,{"v":1,"d":"1.00"},{"v":0.8757021462155196,"d":"0.88"},{"v":0.9563850667265357,"d":"0.96"},1,0.5567429271495592,0.6885206715443146,301584.6354166667,264098.3125,288431.0416666667,46486.67746377896,87039.02520194874,21588.82568604123,0.1541413984819,0.32957054658177243,0.07484917559945213,0,0.1443209226748393,0.06585884850343665,"n58"]
[416.226867387725,8.411477717646834,"C18H32N4O7",11,"Ala-Leu-Val-Asp",5,"Peptide(tetra-)","Hydrophobic peptide",341411,{"v":1,"d":"1.00"},{"v":0.730664392548222,"d":"0.73"},{"v":0.9356264694939004,"d":"0.94"},1,0.11486259735131489,0.6901543589045126,286191.484375,209109.92708333334,267768.328125,53157.78571667606,35171.01997714872,52075.03379576745,0.18574202454962915,0.16819392779536743,0.19447794352832387,0,1.462449144747043,0.06129283067885464,"p1173"]
[534.181093330493,13.888820167824067,"C20H30N4O13",1,"Glu-Glu-Glu-Glu",5,"Peptide(tetra-)","Acidic peptide",279222,{"v":1,"d":"1.00"},{"v":0.8262632956786228,"d":"0.83"},{"v":0.9327655764458044,"d":"0.93"},1,0.3811924186240072,0.807214107871097,208216.44270833334,172041.60416666666,194217.13020833334,56039.50997720222,16126.021825343685,73701.03668243422,0.26914065598412695,0.09373326820250685,0.3794775291107247,0,0.384834131724508,0.022862177954174445,"p1981"]
[398.252680542914,4.835505591498467,"C19H34N4O5",5,"Ala-Leu-Val-Pro",5,"Peptide(tetra-)","Hydrophobic peptide",627113,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.8850946887994238,"d":"0.89"},1,"NA",0.49205925487486635,502614.1145833333,0,444861.0833333333,116093.30445261202,"NA",50144.79381918201,0.23097899777218409,"NA",0.1127201180275161,0,"low",0.20856554201165414,"p2202"]
[494.22276933944,8.291814789948633,"C20H38N4O6S2",2,"Ile-Met-Met-Thr",5,"Peptide(tetra-)","Hydrophobic peptide",136363,{"v":1,"d":"1.00"},{"v":0.7092997425391564,"d":"0.71"},{"v":0.8771168653208729,"d":"0.88"},1,0.11291109264075701,0.38796920196903173,129363.3203125,91757.36979166667,113466.75,6546.059565486698,24994.047177802015,25085.936339161253,0.050602130106691234,0.272392803265291,0.2210862330961383,0,2.1184938122828973,0.3759563060810791,"n709"]
[460.25306142474,8.265364809389466,"C20H36N4O8",8,"Asp-Leu-Leu-Thr",5,"Peptide(tetra-)","Hydrophobic peptide",2150073,{"v":1,"d":"1.00"},{"v":0.7076151830656167,"d":"0.71"},{"v":0.8503263099092395,"d":"0.85"},1,0.061960427014317226,0.06807547906484002,2023057.625,1431546.2916666667,1720259.125,130271.06638677245,305752.38140850863,162091.19785888476,0.06439315656506445,0.21358190314093076,0.09422487316199224,0,3.1676740517780115,2.1202179353862003,"p1135"]
[454.206486927984,9.214644368489584,"C20H30N4O8",3,"Ala-Thr-Thr-Tyr",5,"Peptide(tetra-)","Hydrophobic peptide",349278,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.8229703231277001,"d":"0.82"},1,"NA",0.4921721738447812,259478.328125,0,213542.96354166666,90001.3760485422,"NA",48658.57309272443,0.3468550791848224,"NA",0.22786315355799647,0,"low",0.20157403368648724,"n212"]
[494.237739155308,8.126833371762867,"C23H34N4O8",8,"Asp-Leu-Phe-Thr",5,"Peptide(tetra-)","Hydrophobic peptide",267204,{"v":1,"d":"1.00"},{"v":0.6793018400118801,"d":"0.68"},{"v":0.8106712446620775,"d":"0.81"},1,0.22600785990556524,0.24226071952873898,250103.40104166666,169895.70052083334,202751.63541666666,14839.167747273326,81057.91719698638,50623.304827739295,0.059332130972505864,0.4771039935000987,0.24968136372219832,0,0.9473813345830153,0.8056968204382778,"p1833"]
[376.196009237967,7.3959555166739,"C15H28N4O7",7,"Ala-Leu-Ser-Ser",5,"Peptide(tetra-)","Hydrophobic peptide",146355,{"v":1,"d":"1.00"},{"v":0.7101177280722976,"d":"0.71"},{"v":0.7427909602652537,"d":"0.74"},1,0.289350243825711,0.3345189439446404,110154.7578125,78222.84635416667,81821.95833333333,38931.924146785466,9037.67368125607,2365.4730343097067,0.3534293472194226,0.11553752007868048,0.0289100026752359,0,0.6383269048362371,0.5276754800919976,"n1446"]
[406.206579819374,7.390646362304683,"C16H30N4O8",3,"Ile-Thr-Ser-Ser",5,"Peptide(tetra-)","Hydrophobic peptide",179019,{"v":1,"d":"1.00"},{"v":0.8866392679441829,"d":"0.89"},{"v":0.7345298973868235,"d":"0.73"},1,0.3655825791728926,0.18641440547408172,161930.95833333334,143574.34635416666,118943.13020833333,14810.836072586491,26260.400837771296,38847.88394542474,0.09146389439688565,0.1829045473972948,0.32660889180721264,0,0.3707112251065242,1.0690963871387593,"n1443"]
[402.211600844777,7.178629557291667,"C17H30N4O7",9,"Ala-Val-Val-Asp",5,"Peptide(tetra-)","Hydrophobic peptide",183983,{"v":1,"d":"1.00"},{"v":0.9954364269438594,"d":"1.00"},{"v":0.7326517325700739,"d":"0.73"},1,0.9790531974478475,0.1887988241290945,143700.22135416666,143044.43489583334,105282.21614583333,35004.741137012184,19292.597213107205,13765.068920496087,0.24359559649347196,0.13487135817032173,0.1307444830134387,0,2.6919945628196639E-4,1.043210142623896,"n1594"]
[439.24308174973,8.213196365921583,"C20H33N5O6",3,"Asn-Leu-Pro-Pro",5,"Peptide(tetra-)","Hydrophobic peptide",427307,{"v":1,"d":"1.00"},{"v":0.3376054899248971,"d":"0.34"},{"v":0.7134446313162953,"d":"0.71"},1,0.032711681507782545,0.17167111107612298,344896.1875,116438.84635416667,246064.33333333334,83538.60590472457,25623.551895963912,19073.511455529548,0.24221377020795443,0.22006016632993713,0.07751432805050798,0,6.83574913510295,1.3303014917022737,"p1204"]
[448.144133585682,11.473729677553516,"C16H24N4O11",2,"Glu-Ala-Asp-Asp",5,"Peptide(tetra-)","Acidic peptide",1299143,{"v":1,"d":"1.00"},{"v":0.6678488532436886,"d":"0.67"},{"v":0.6274078328982432,"d":"0.63"},1,0.024085506582469447,0.054414082112694925,1226470.25,819096.75,769497.0416666666,74586.8918732541,147220.32044146187,215847.40008147198,0.06081426913800323,0.17973495858878927,0.2805045222967517,0,6.09292516923306,4.004051419009085,"n376"]
[419.164036033597,12.988041559855134,"C15H25N5O9",6,"Ala-Asp-Gln-Ser",5,"Peptide(tetra-)","Acidic peptide",151120,{"v":1,"d":"1.00"},{"v":0.8387257855001905,"d":"0.84"},{"v":0.5421720424020267,"d":"0.54"},1,0.09885736211450094,0.2299181773643172,135425.91666666666,113585.20833333333,73424.14583333333,13786.622489601847,10420.0183095125,63588.15853192976,0.10180195068227472,0.09173745826950766,0.8660387916022825,0,1.5972548076839619,0.908042283656362,"n1979"]
[385.164061893028,4.2189000447591,"C20H23N3O5",1,"Phe-Gly-Tyr",5,"Peptide(tri-)","Hydrophobic peptide",135027,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":97.24923828125,"d":"97.25"},"NA","NA",0.07686097955211092,0,0,97249.23828125,"NA","NA",49604.72274771958,"NA","NA",0.5100782651300575,"NA","NA","high","n2929"]
[288.14319933394,10.549772135416667,"C11H20N4O5",4,"Ala-Ala-Gln",5,"Peptide(tri-)","Polar peptide",2992745,{"v":1,"d":"1.00"},{"v":1.2202270882961295,"d":"1.22"},{"v":1.3088173732915327,"d":"1.31"},1,0.09850477864059366,0.27725491594798063,1897521.8333333333,2315407.5416666665,2483509.5416666665,174726.0986971963,269570.2215774535,691276.0175256332,0.09208120593282396,0.1164245242906191,0.2783464310999677,0,1.6921803347744235,0.6754271676124812,"p640"]
[315.216256011614,4.496383327907983,"C15H29N3O4",4,"Leu-Leu-Ala",5,"Peptide(tri-)","Hydrophobic peptide",137900,{"v":1,"d":"1.00"},{"v":0.49628946797682155,"d":"0.50"},{"v":1.2661460144596979,"d":"1.27"},1,0.051390670156118604,0.35818243179605735,81578.03645833333,40486.3203125,103289.70572916667,10856.919816723308,20167.48069304817,31620.696977842264,0.1330863096008516,0.49813073989886747,0.3061359963668993,0,3.218698404053736,0.4217403713290195,"n1932"]
[291.142885223443,8.52896847195095,"C11H21N3O6",2,"Thr-Thr-Ala",5,"Peptide(tri-)","Polar peptide",707885,{"v":1,"d":"1.00"},{"v":1.2768598217183225,"d":"1.28"},{"v":1.2363697768778001,"d":"1.24"},1,0.48664712361010254,0.025675237960388182,366758.1041666667,468298.6875,453448.6354166667,23092.6744358242,207637.37997646103,33412.857633764455,0.06296431946144575,0.4433866366035054,0.07368609148655154,0,0.23622690254776432,4.5555499311802325,"p1419"]
[421.141652805479,13.229542598017932,"C18H23N5O5S",3,"Cys-Tyr-His",5,"Peptide(tri-)","Basic peptide",549933,{"v":1,"d":"1.00"},{"v":0.29162131226123267,"d":"0.29"},{"v":1.1876097592277963,"d":"1.19"},1,0.0238821011594284,0.3889656150849533,374007.5625,109068.576171875,444175.03125,23257.200446284,82456.28733142494,111204.43685123973,0.06218377053882166,0.7560040684998651,0.25036174712092113,0,9.563116061033638,0.3814480533941749,"n1262"]
[257.137451264691,12.289126021773717,"C11H19N3O4",1,"Ala-Ala-Pro",5,"Peptide(tri-)","Nonpolar peptide",2121811,{"v":1,"d":"1.00"},{"v":0.26624234388915086,"d":"0.27"},{"v":1.0741722573259853,"d":"1.07"},1,0.02573221131952542,0.6928313440770204,1642682.9166666667,437351.75,1764524.4166666667,447236.2045712035,227792.36925596755,163817.20126529908,0.27225960654581804,0.5208447645538575,0.09283929409985915,0,5.767240712922688,0.06543944887558072,"p2097"]
[231.121889125156,12.900114723488134,"C9H17N3O4",3,"Val-Gly-Gly",5,"Peptide(tri-)","Hydrophobic peptide",485252,{"v":1,"d":"1.00"},{"v":0.9150663359840128,"d":"0.92"},{"v":1.0632017922802603,"d":"1.06"},1,0.6210398390829359,0.6886818680987284,391521.7291666667,358268.3541666667,416266.6041666667,86408.73853582112,62870.49629676784,44010.30057510711,0.22069972647428165,0.17548436965080214,0.10572623442423949,0,0.09683602284550566,0.06511584736226426,"p1075"]
[346.185489628642,8.479651952672883,"C14H26N4O6",12,"Leu-Gln-Ser",5,"Peptide(tri-)","Hydrophobic peptide",106851,{"v":1,"d":"1.00"},{"v":0.9455572489252333,"d":"0.95"},{"v":1.043858178588466,"d":"1.04"},1,0.7667298031656159,0.6993417957942691,87348.77864583333,82593.27083333333,91179.73697916667,14869.93744629611,21019.79012288371,958.8469162032003,0.17023635220577213,0.25449761113468894,0.010516008797242788,0,0.034112632892334474,0.06609894666203533,"n1743"]
[303.142908544809,7.6866943359375,"C12H21N3O6",6,"Leu-Asp-Gly",5,"Peptide(tri-)","Hydrophobic peptide",487775,{"v":1,"d":"1.00"},{"v":0.7361726379292169,"d":"0.74"},{"v":1.0405505897281535,"d":"1.04"},1,0.0411808360790855,0.8000454238954773,382605.6666666667,281663.8229166667,398120.5520833333,38049.35160705281,44210.31451026735,88442.82082117237,0.0994479562692994,0.15696128119139907,0.22215085445440608,0,2.99480958337202,0.025967059029336884,"p2317"]
[331.138145761548,9.988186984592,"C13H21N3O7",2,"Thr-Asp-Pro",5,"Peptide(tri-)","Acidic peptide",851430,{"v":1,"d":"1.00"},{"v":0.6079904437629958,"d":"0.61"},{"v":1.0362925799756926,"d":"1.04"},1,0.04205647306760144,0.7259010867939677,745124.1875,453028.3854166667,772166.6666666666,91034.82458438295,133913.38035246564,84895.66612301297,0.12217402966050267,0.29559600383384504,0.10994474352214069,0,3.2539864878286497,0.047196768319414266,"n1040"]
[321.153819785207,8.51352414731625,"C12H23N3O7",1,"Thr-Thr-Thr",5,"Peptide(tri-)","Polar peptide",129754,{"v":1,"d":"1.00"},{"v":0.8568486215471631,"d":"0.86"},{"v":1.0213332747820154,"d":"1.02"},1,0.3702815088986413,0.6616118474641264,117299.76041666667,100508.13802083333,119802.1484375,6555.481021629597,25333.42939861529,6433.698036927043,0.05588656786973415,0.25205351424741523,0.05370269332259481,0,0.41176445418251695,0.0742228657375189,"n1742"]
[366.153738104658,8.394290782787166,"C16H22N4O6",5,"Ala-Asn-Tyr",5,"Peptide(tri-)","Hydrophobic peptide",227715,{"v":1,"d":"1.00"},{"v":0.8120716290760012,"d":"0.81"},{"v":1.0211332157252857,"d":"1.02"},1,0.19364370509046533,0.8796096463913264,196069.703125,159222.64322916666,200213.28645833334,5258.369246061909,33396.28123782485,41668.80374338074,0.02681887697208145,0.2097458034895081,0.20812207062018578,0,1.1878835572589619,0.009733486525817165,"p1181"]
[372.237473172133,4.6534143357049835,"C17H32N4O5",9,"Leu-Leu-Gln",5,"Peptide(tri-)","Hydrophobic peptide",636988,{"v":1,"d":"1.00"},{"v":0.050749987063910595,"d":"0.05"},{"v":1.0199711100586686,"d":"1.02"},1,"NA",0.8906802710298972,527432.7083333334,26767.203125,537966.125,106926.64375132225,"NA",59821.06139344471,0.20273039965459524,"NA",0.11119856551087619,0,"low",0.007391010734787309,"p2281"]
[351.127933723997,9.524301825629333,"C13H25N3O4S2",3,"Met-Met-Ala",5,"Peptide(tri-)","Hydrophobic peptide",687863,{"v":1,"d":"1.00"},{"v":0.8052500280740067,"d":"0.81"},{"v":1.0133409279148975,"d":"1.01"},1,0.16669063661935807,0.911043280440849,612406.6458333334,493140.46875,620576.71875,15607.472223033075,98016.7666088218,111443.5092951429,0.025485471670208905,0.1987603387271627,0.17958055132912268,0,1.443974689798322,0.005271166326295158,"n52"]
[300.143387441068,9.663042534722218,"C12H20N4O5",3,"Ala-Asn-Pro",5,"Peptide(tri-)","Polar peptide",693116,{"v":1,"d":"1.00"},{"v":0.8498863695885147,"d":"0.85"},{"v":1.00883829708333,"d":"1.01"},1,0.16465706224570428,0.8808062350196902,627637.875,533420.875,633185.125,27983.074963730865,78895.92150597739,51963.240909627944,0.04458474556483843,0.1479055755101024,0.082066427112652,0,1.266741698863638,0.008834321792610882,"p989"]
[349.148779705822,8.57854789451315,"C13H23N3O8",1,"Glu-Thr-Thr",5,"Peptide(tri-)","Acidic peptide",541778,{"v":1,"d":"1.00"},{"v":0.9119774131929386,"d":"0.91"},{"v":0.9860268002686303,"d":"0.99"},1,0.5408402421626292,0.7848081555405159,478693.8958333333,436558.0208333333,472005.0104166667,6347.928148816095,99788.026772948,36900.77201613841,0.013260933979041694,0.22857907084713605,0.07817877183880723,0,0.17757966255781102,0.03191324077908847,"n399"]
[288.143201145102,12.050977579752601,"C11H20N4O5",4,"Val-Asn-Gly",5,"Peptide(tri-)","Hydrophobic peptide",2570075,{"v":1,"d":"1.00"},{"v":0.9247093614707282,"d":"0.92"},{"v":0.9773699912464542,"d":"0.98"},1,0.4580315048376361,0.632991851505695,2415306.9166666665,2233456.9166666665,2360648.5,95237.12760470838,342396.6037194046,153476.767237952,0.03943065245560754,0.15330342894207966,0.06501466323256173,0,0.2618208296013307,0.09157154278198767,"p325"]
[345.226689409834,4.610077695493334,"C16H31N3O5",3,"Leu-Leu-Thr",5,"Peptide(tri-)","Hydrophobic peptide",75446,{"v":1,"d":"1.00"},{"v":0.9900929230928753,"d":"0.99"},{"v":0.9736969400852447,"d":"0.97"},1,0.9201678442627679,0.7727061340852809,66304.27083333333,65647.38932291667,64560.265625,6084.651160523444,8665.57405522264,7608.4939566988905,0.09176861586817256,0.1320018076057382,0.11785103241199514,0,3.8486618930843007E-3,0.03204599037248699,"n2218"]
[275.111415616708,11.950281439887151,"C10H17N3O6",7,"Ala-Ala-Asp",5,"Peptide(tri-)","Acidic peptide",1447978,{"v":1,"d":"1.00"},{"v":0.9980270069878189,"d":"1.00"},{"v":0.9585874093956591,"d":"0.96"},1,0.9526542374473079,0.4292912769249809,1385965.375,1383230.875,1328568.9583333333,25428.61730013795,67843.22298563155,100629.79424264899,0.018347224078478837,0.04904692644720756,0.07574299671195639,0,1.4244690427648986E-3,0.305797623649754,"p333"]
[353.15849808208,9.397264833803517,"C16H23N3O6",2,"Phe-Thr-Ser",5,"Peptide(tri-)","Hydrophobic peptide",12646457,{"v":1,"d":"1.00"},{"v":0.764754575562284,"d":"0.76"},{"v":0.9558734284337662,"d":"0.96"},1,0.028415492950406598,0.4241111920463425,12155336.666666666,9295849.333333334,11618963.333333334,299656.4491886396,979942.0715171526,923069.2339073726,0.02465225418316725,0.10541716376611732,0.07944505954840256,0,7.786706057773525,0.3054585219690094,"p389"]
[329.158987852115,7.155340689199933,"C14H23N3O6",3,"Val-Asp-Pro",5,"Peptide(tri-)","Hydrophobic peptide",890831,{"v":1,"d":"1.00"},{"v":0.13885710425392822,"d":"0.14"},{"v":0.9540507039185406,"d":"0.95"},1,0.08231431472838101,0.88042792491409,583007.2083333334,80954.69270833333,556218.4375,266590.5435374226,10010.46885744472,74510.40717409884,0.45726800582712507,0.12365520172512816,0.1339588948345475,0,3.5415786473984845,0.00936591655167977,"n2360"]
[313.163573298057,17.247888635705998,"C14H23N3O5",1,"Thr-Pro-Pro",5,"Peptide(tri-)","Polar peptide",450633,{"v":1,"d":"1.00"},{"v":0.558677236387744,"d":"0.56"},{"v":0.9488138176295785,"d":"0.95"},1,0.021085074293433426,0.7500664980852112,381243.6354166667,212992.140625,361729.2291666667,31470.756715255586,58624.988681241826,89666.58216612169,0.0825476251711343,0.2752448447591249,0.2478831538515452,0,6.394095588668679,0.04216952130392351,"p880"]
[217.10634811524,13.279764811197916,"C8H15N3O4",3,"Ala-Ala-Gly",5,"Peptide(tri-)","Polar peptide",190752,{"v":1,"d":"1.00"},{"v":0.9908303428063667,"d":"0.99"},{"v":0.9445724507771214,"d":"0.94"},1,0.9396910233549352,0.7242393502532796,167049.47916666666,165517.69270833334,157790.3359375,28763.225071890265,14613.77526617805,31076.373870090367,0.17218386561500712,0.08829131814886813,0.19694725716535372,0,0.002254205342084418,0.04781297664156996,"p2485"]
[203.090693570036,13.07604822229455,"C7H13N3O4",3,"Ala-Gly-Gly",5,"Peptide(tri-)","Polar peptide",523583,{"v":1,"d":"1.00"},{"v":0.7422370768921503,"d":"0.74"},{"v":0.9432410700325854,"d":"0.94"},1,0.0901228446860156,0.4867654811093176,486887.0416666667,361385.6145833333,459251.8541666667,16825.815077080744,73101.80191633034,55891.85231572248,0.034557943911351946,0.2022819917738411,0.12170196333151616,0,2.799122088808548,0.22415672802269138,"p2134"]
[283.153194093057,17.189222321686835,"C13H21N3O4",1,"Ala-Pro-Pro",5,"Peptide(tri-)","Nonpolar peptide",549341,{"v":1,"d":"1.00"},{"v":0.6331309367141656,"d":"0.63"},{"v":0.9376933939802511,"d":"0.94"},1,0.03879068828908984,0.5506028924143727,503478.9166666667,318768.078125,472108.8541666667,47706.683210741365,81805.21688261494,67501.04786459013,0.09475408330221315,0.2566292627661929,0.14297772064397782,0,3.8044172032928247,0.14403320584089033,"p2284"]
[373.141910156751,8.614377848307283,"C14H23N5O5S",1,"Met-Ser-His",5,"Peptide(tri-)","Basic peptide",292452,{"v":1,"d":"1.00"},{"v":1.3211268244028966,"d":"1.32"},{"v":0.9362769889294934,"d":"0.94"},1,0.36295606292717175,0.5671810052829309,156504.90104166666,206762.82291666666,146531.9375,18916.145811679933,74426.22075203733,20270.150390675342,0.12086615617643721,0.35995939551489853,0.1383326443129529,0,0.42832341866057144,0.1293873520745264,"p1430"]
[361.148889001782,8.629566729510266,"C14H23N3O8",3,"Leu-Asp-Asp",5,"Peptide(tri-)","Hydrophobic peptide",295999,{"v":1,"d":"1.00"},{"v":0.9854716728741275,"d":"0.99"},{"v":0.9263928686230045,"d":"0.93"},1,0.9096610691276947,0.5926189883143698,250707.77604166666,247065.41145833334,232253.89583333334,23438.855181530933,45467.13192529614,47930.54947259066,0.09349073870622779,0.18402872201705986,0.2063713476177204,0,0.005070173836680306,0.11962749874180935,"n406"]
[393.120818414007,9.78382602267795,"C14H23N3O8S",1,"Glu-Asp-Met",5,"Peptide(tri-)","Hydrophobic peptide",333698,{"v":1,"d":"1.00"},{"v":0.7070740304116783,"d":"0.71"},{"v":0.9237098904112937,"d":"0.92"},1,0.14689136618515983,0.6254144810472114,264634.8385416667,187116.421875,244445.81770833334,60080.852110601874,16838.751945650787,17707.86083862353,0.22703304085619158,0.0899907756728035,0.07244084192003689,0,1.5434665854756446,0.10389186109915309,"n1520"]
[357.146902718737,12.355470445421,"C14H23N5O4S",2,"Met-Ala-His",5,"Peptide(tri-)","Basic peptide",2345512,{"v":1,"d":"1.00"},{"v":0.6527185562194834,"d":"0.65"},{"v":0.9167057160678107,"d":"0.92"},1,0.021870330331734102,0.5670083677323579,2234527.0833333335,1458517.2916666667,2048403.75,76505.4678831553,238989.02551586129,472517.15125141223,0.034237878991839756,0.16385751946949179,0.230675789014452,0,9.563320331763595,0.15119176360227743,"p526"]
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[317.158673550075,11.998318481445299,"C13H23N3O6",6,"Leu-Ala-Asp",5,"Peptide(tri-)","Hydrophobic peptide",2979405,{"v":1,"d":"1.00"},{"v":0.8969425187494449,"d":"0.90"},{"v":0.9076031971422773,"d":"0.91"},1,0.1781281530850437,0.13512305300371197,2819027.9166666665,2528506,2558558.75,180945.81869415077,243221.0016904636,158363.39715646888,0.06418730996751124,0.09619158573895557,0.06189554848270296,0,0.9184435619214865,1.173361646536871,"p323"]
[311.159342594316,8.728040681061916,"C13H21N5O4",1,"Val-Gly-His",5,"Peptide(tri-)","Basic peptide",245658,{"v":1,"d":"1.00"},{"v":0.7777218996429913,"d":"0.78"},{"v":0.9040867934353212,"d":"0.90"},1,0.21290698261217453,0.3226217264690432,228889.71875,178012.546875,206936.171875,26387.669553932737,49531.31087455102,20556.940945199363,0.11528551696441253,0.2782461783962441,0.09933952464152475,0,0.8218305251588994,0.4307440742786001,"p707"]
[229.106381018651,11.1612909387659,"C9H15N3O4",2,"Gly-Gly-Pro",5,"Peptide(tri-)","Polar peptide",3215874,{"v":1,"d":"1.00"},{"v":0.9808724833442073,"d":"0.98"},{"v":0.9016425061792269,"d":"0.90"},1,0.9178714029038553,0.5157346516232755,2506347.75,2458407.5416666665,2259829.6666666665,277786.571695227,678745.7887308627,512658.4503597448,0.11083321206932557,0.2760916476324792,0.22685712021646978,0,0.004272967575363975,0.17874709865201574,"p120"]
[356.143388219594,10.61301111291955,"C13H20N6O6",{"$f":"COUNTIF(DBform,$C898)","v":2},"Asn-Ser-His",5,{"$f":"HYPERLINK(colGlink&MID($E898,IFERROR(FIND(\"]\",$E898),0)+1,256),INDEX(DB,MATCH($E898,DBname,0),MATCH($G$1,DBheaders,0)))","v":"Peptide(tri-)"},{"$f":"HYPERLINK(VLOOKUP($H$1,weblinks,4,FALSE)&INDEX(DB,MATCH($E898,DBname,0),MATCH($H$1,DBheaders,0)+VLOOKUP($H$1,weblinks,3,FALSE)),INDEX(DB,MATCH($E898,DBname,0),MATCH($H$1,DBheaders,0)))","v":"Basic peptide"},437073,{"v":1,"d":"1.00"},{"v":0.8488235814354913,"d":"0.85"},{"v":0.8989323190671301,"d":"0.90"},1,0.3101979789400655,0.47572143789592247,369481.6770833333,313624.7604166667,332139.0208333333,69927.43902355437,39054.50049833135,38837.3281026096,0.1892582051038565,0.12452620273490342,0.11693094055967032,0,0.48635169845987414,0.21794837492197192,"n2480"]
[331.174346642565,9.206625931351265,"C14H25N3O6",3,"Val-Val-Asp",5,"Peptide(tri-)","Hydrophobic peptide",805471,{"v":1,"d":"1.00"},{"v":0.7711154432905498,"d":"0.77"},{"v":0.89688333797823,"d":"0.90"},1,0.17783389502132663,0.4663372947512704,681378.0208333334,525421.1145833334,611116.59375,126522.57543688016,104699.88997135565,76930.34722451837,0.18568631738684724,0.19926852398077718,0.12588489334326533,0,0.9018364999642535,0.22514886462016792,"p2022"]
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[348.164395351792,9.539309353298599,"C13H24N4O7",5,"Lys-Asp-Ser",5,"Peptide(tri-)","Basic peptide",1261152,{"v":1,"d":"1.00"},{"v":1.0911888920065873,"d":"1.09"},{"v":0.8924664459656941,"d":"0.89"},1,0.641083178089486,0.6408692682382452,935296.4375,1020585.0833333334,834720.6875,160793.02520907653,241401.34854261405,297136.1083533192,0.17191664456551137,0.23653231120542445,0.35597070110152174,0,0.0864642681289803,0.0886201474123518,"p1562"]
[361.159892685767,12.024674027054383,"C13H23N5O7",6,"Gln-Gln-Ser",5,"Peptide(tri-)","Polar peptide",1952929,{"v":1,"d":"1.00"},{"v":0.6954911809623068,"d":"0.70"},{"v":0.888310381597278,"d":"0.89"},1,0.04396394500890684,0.43015879972184967,1794096.9166666667,1247778.5833333333,1593714.9166666667,230293.2786490791,230600.53091115243,316952.5298838471,0.12836167127300532,0.1848088547049132,0.1988765534972647,0,2.810085941769684,0.26159310449335166,"n1319"]
[341.231417209916,4.636897277832017,"C17H31N3O4",3,"Leu-Leu-Pro",5,"Peptide(tri-)","Hydrophobic peptide",1052198,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.8839310776513326,"d":"0.88"},1,"NA",0.6540163668176351,780720.3958333334,0,690103.0208333334,242427.9876103864,"NA",215371.88937548327,0.3105183224419558,"NA",0.31208657674822393,0,"low",0.07808854449838996,"p2278"]
[249.096071307033,11.003894495081017,"C8H15N3O6",1,"Gly-Ser-Ser",5,"Peptide(tri-)","Polar peptide",196911,{"v":1,"d":"1.00"},{"v":0.8604033648833996,"d":"0.86"},{"v":0.8834762174359378,"d":"0.88"},1,0.23278214327564214,0.2938227394067303,169684.55729166666,145997.1640625,149912.27083333334,24100.498481407598,14366.740345859398,11607.133738413546,0.14203118342691515,0.09840424256260986,0.07742617514824993,0,0.7127363374565221,0.5463462754873484,"n811"]
[261.095916916371,12.086429624204282,"C9H15N3O6",4,"Ala-Asp-Gly",5,"Peptide(tri-)","Acidic peptide",438783,{"v":1,"d":"1.00"},{"v":0.8629404339276179,"d":"0.86"},{"v":0.8764143772430238,"d":"0.88"},1,0.20307546348161884,0.3589654617751161,403142.3125,347887.8020833333,353319.71875,49079.049905961656,38270.34447601479,66250.86341033042,0.12174125211915496,0.11000772158963908,0.187509668706625,0,0.7882177599727493,0.36515392664187357,"n1328"]
[269.137569839735,17.845055474175336,"C12H19N3O4",1,"Gly-Pro-Pro",5,"Peptide(tri-)","Polar peptide",32176,{"v":1,"d":"1.00"},{"v":0.8557002378828363,"d":"0.86"},{"v":0.8741510352796374,"d":"0.87"},1,0.3228562735346603,0.4718383602871722,27535.931640625,23562.503255208332,24070.563151041668,4218.973906333487,4414.170931277753,6157.320521889882,0.15321703879120055,0.18733879348332952,0.25580292755316864,0,0.42344865510617874,0.21554972294365732,"n2720"]
[245.1374288281,7.107290762442116,"C10H19N3O4",6,"Leu-Gly-Gly",5,"Peptide(tri-)","Hydrophobic peptide",4586264,{"v":1,"d":"1.00"},{"v":0.7452741384677424,"d":"0.75"},{"v":0.87186721953189,"d":"0.87"},1,0.16994939980700383,0.2745356089642468,3914616.9166666665,2917462.75,3413026.1666666665,583565.0249669222,823273.8038629296,49117.658078169654,0.14907334162951336,0.28218828290538744,0.014391233960605827,0,0.97642069659412,0.7335921963563364,"p460"]
[365.194738173619,4.67596655951605,"C18H27N3O5",5,"Leu-Ala-Tyr",5,"Peptide(tri-)","Hydrophobic peptide",640497,{"v":1,"d":"1.00"},{"v":3.9972712347404147,"d":"4.00"},{"v":0.8717350194343696,"d":"0.87"},1,0.04214447687231931,0.5091188097493267,128873.91666666667,515144,112343.90625,33099.243861605675,151416.99331146546,20178.031976086728,0.25683431308460275,0.29393139260374856,0.1796094924025906,0,6.210991672312667,0.18183196603031818,"p2296"]
[302.158907510441,8.00295924433955,"C12H22N4O5",9,"Leu-Asn-Gly",5,"Peptide(tri-)","Hydrophobic peptide",620770,{"v":1,"d":"1.00"},{"v":0.6920733638549988,"d":"0.69"},{"v":0.8713268940900524,"d":"0.87"},1,0.05526870531909121,0.12397641306041803,564703.6041666666,390816.3229166667,492041.4375,49396.39956049777,88178.19890453755,41043.09489812393,0.08747314378025275,0.22562568074552938,0.08341389925746635,0,2.9599222142785164,1.2800919754455982,"p2161"]
[273.132301542899,7.223453719527616,"C11H19N3O5",2,"Ala-Pro-Ser",5,"Peptide(tri-)","Polar peptide",858491,{"v":1,"d":"1.00"},{"v":1.258936933530974,"d":"1.26"},{"v":0.8682770588749265,"d":"0.87"},1,0.17818094951481214,0.6187417868367442,610515.09375,768600,530096.25,137618.26546289067,81024.56408936178,214730.07178591358,0.22541337122001445,0.10541837638480586,0.4050775152359851,0,0.9798880929503649,0.09942213807236354,"p499"]
[247.116885891219,9.810324096679684,"C9H17N3O5",3,"Ala-Ala-Ser",5,"Peptide(tri-)","Polar peptide",1320830,{"v":1,"d":"1.00"},{"v":0.7712235872988843,"d":"0.77"},{"v":0.8668537284283905,"d":"0.87"},1,0.04250928717808786,0.1290144415896389,1196463.125,922740.5833333334,1037158.5208333334,115755.68834841606,112412.52329753304,77713.96233193457,0.09674822895057135,0.12182462257317324,0.0749296860324622,0,2.8777139326000953,1.305528405407633,"p663"]
[285.168593662663,7.105007425944,"C13H23N3O4",3,"Leu-Gly-Pro",5,"Peptide(tri-)","Hydrophobic peptide",1126475,{"v":1,"d":"1.00"},{"v":0.7438045194245732,"d":"0.74"},{"v":0.8611389909971701,"d":"0.86"},1,0.3791852349397685,0.1268396038790177,951689.1875,707870.71875,819536.6666666666,96844.71233369478,376317.85592212755,46453.83683748004,0.10176086227069253,0.5316194694232471,0.056683048760250765,0,0.39370726701937864,1.513782164682137,"p490"]
[287.184588189368,7.092224008065683,"C13H25N3O4",3,"Val-Val-Ala",5,"Peptide(tri-)","Hydrophobic peptide",1957885,{"v":1,"d":"1.00"},{"v":0.7437706977365058,"d":"0.74"},{"v":0.8568912977604048,"d":"0.86"},1,0.2924124958393637,0.4359361399909436,1643723.4166666667,1222553.3125,1408492.2916666667,282209.265263063,504285.61812934704,372602.91463782074,0.1716890216453567,0.4124855848602079,0.2645402582906011,0,0.5311763816077881,0.2532723735666101,"n157"]
[297.143510851974,8.663377662941251,"C12H19N5O4",1,"Ala-Ala-His",5,"Peptide(tri-)","Basic peptide",473994,{"v":1,"d":"1.00"},{"v":0.7288232430107023,"d":"0.73"},{"v":0.8555508203765313,"d":"0.86"},1,0.06090785054115657,0.20027183526141445,423421.5520833333,308599.46875,362258.65625,57687.38827698878,49976.555129581684,19878.917089331884,0.1362410297566416,0.1619463420725078,0.05487492637198199,0,2.2631759637722784,1.004806254763421,"p698"]
[289.127227708103,10.878660979094317,"C11H19N3O6",4,"Pro-Ser-Ser",5,"Peptide(tri-)","Polar peptide",13402311,{"v":1,"d":"1.00"},{"v":0.8570219471697226,"d":"0.86"},{"v":0.8554080073417055,"d":"0.86"},1,0.3500358205082661,0.27034029161260664,11332516.666666666,9712215.5,9693925.5,1799169.9854461623,1948887.9745556824,1217585.6809205462,0.15876173301718763,0.2006635843856309,0.1256029542336122,0,0.37317836927799053,0.5689088571190503,"p133"]
[231.121885349706,9.660640801323783,"C9H17N3O4",3,"Ala-Ala-Ala",5,"Peptide(tri-)","Nonpolar peptide",2726388,{"v":1,"d":"1.00"},{"v":0.8617794620419064,"d":"0.86"},{"v":0.8467149253670857,"d":"0.85"},1,0.14540398444322786,0.06326986133417996,2508689.8333333335,2161937.375,2124145.125,204802.80873811638,257269.05276805424,145023.9579075536,0.0816373574831257,0.11899930855677734,0.06827403466961966,0,1.111953548354989,2.348105734086049,"p974"]
[351.110277431559,12.74921479401765,"C12H21N3O7S",3,"Met-Asp-Ser",5,"Peptide(tri-)","Hydrophobic peptide",203485,{"v":1,"d":"1.00"},{"v":0.9758730636661515,"d":"0.98"},{"v":0.844954022137547,"d":"0.84"},1,0.8821718604201926,0.1695215018038388,163707.06770833334,159757.31770833334,138324.9453125,18848.756941567033,37929.26163013154,18288.998212761788,0.11513709948765735,0.2374179923287048,0.13221764282244083,0,0.008696407660477572,0.9340194380416131,"n861"]
[275.148227299615,7.106150026674617,"C11H21N3O5",6,"Leu-Gly-Ser",5,"Peptide(tri-)","Hydrophobic peptide",2277534,{"v":1,"d":"1.00"},{"v":1.0946590242608938,"d":"1.09"},{"v":0.8425465457183052,"d":"0.84"},1,0.5111092349733392,0.5086462560573404,1786290.3333333333,1955378.8333333333,1505032.75,187808.84122485723,347648.0552200996,601384.1909421859,0.10513903463520054,0.17779064051105847,0.39958212932056525,0,0.18312097016910714,0.19929158946952524,"n155"]
[316.21081153366,16.900259399414,"C14H28N4O4",3,"Leu-Lys-Gly",5,"Peptide(tri-)","Basic peptide",200836,{"v":1,"d":"1.00"},{"v":0.8157879552079195,"d":"0.82"},{"v":0.8406189647396114,"d":"0.84"},1,0.09977797984370156,0.2668711773691843,184406.203125,150436.359375,155015.3515625,22189.52366481614,12658.503746295242,31768.00143380451,0.12032959460574622,0.08414524120954547,0.20493455076283915,0,1.768200839589106,0.5752751447644858,"p2555"]
[287.184316159431,4.84751660382305,"C13H25N3O4",3,"Leu-Val-Gly",5,"Peptide(tri-)","Hydrophobic peptide",9121275,{"v":1,"d":"1.00"},{"v":1.2334835843435106,"d":"1.23"},{"v":0.8394778466623536,"d":"0.84"},1,0.08551674453122189,0.09474726747374795,6542829,8070472.166666667,5492560,640316.3034951945,920246.3239353788,187648.5443668562,0.09786535816467075,0.11402633017387216,0.03416413191059473,0,1.8567675522433247,2.4775898254343316,"p1583"]
[289.163468520814,7.107288897479017,"C12H23N3O5",5,"Leu-Ala-Ser",5,"Peptide(tri-)","Hydrophobic peptide",1744789,{"v":1,"d":"1.00"},{"v":0.9504475613033713,"d":"0.95"},{"v":0.830830055392829,"d":"0.83"},1,0.7546758911513745,0.31812665543440943,1463486.6666666667,1390967.3333333333,1215908.7083333333,200281.5622524225,312165.2937546255,308377.3038259185,0.13685233136328936,0.22442316672279303,0.2536187969643022,0,0.03823101550968742,0.4533331731242306,"p475"]
[263.093825593646,7.678940836588533,"C9H17N3O4S",3,"Ala-Ala-Cys",5,"Peptide(tri-)","Nonpolar peptide",715255,{"v":1,"d":"1.00"},{"v":0.673569208078456,"d":"0.67"},{"v":0.827004838039362,"d":"0.83"},1,0.05631368252739562,0.07876135605016318,664508.1666666666,447592.2395833333,549551.46875,65075.507306126936,111091.36753794814,52492.55900907565,0.09793033490101617,0.2481977070052954,0.0955189131392448,0,2.838573659595567,1.8904854641278173,"p2548"]
[350.158817808772,7.563305551034433,"C16H22N4O5",3,"Phe-Ala-Asn",5,"Peptide(tri-)","Hydrophobic peptide",279625,{"v":1,"d":"1.00"},{"v":0.8017550472327313,"d":"0.80"},{"v":0.8241020881507284,"d":"0.82"},1,0.16126129435201633,0.09451876258139366,263523.890625,211281.609375,217170.58854166666,14649.844850169342,43143.12354998667,29467.928427962586,0.0555920938151918,0.20419724971619607,0.1356902360759078,0,1.314704020067828,1.9840025136727317,"p1703"]
[320.133117027267,13.101690673828118,"C11H20N4O7",4,"Gln-Ser-Ser",5,"Peptide(tri-)","Polar peptide",1451415,{"v":1,"d":"1.00"},{"v":0.9463213123909273,"d":"0.95"},{"v":0.8208779911834599,"d":"0.82"},1,0.8597593031118607,0.3191212110716086,986034.9583333334,933105.8958333334,809414.3958333334,116622.43435542578,449334.5425428982,228306.7483978205,0.11827413761531268,0.4815472118966828,0.28206410656035724,0,0.012999793292275073,0.4746281524440474,"p1864"]
[263.11178427423,10.262798168041083,"C9H17N3O6",2,"Ala-Ser-Ser",5,"Peptide(tri-)","Polar peptide",778341,{"v":1,"d":"1.00"},{"v":0.6785330597750634,"d":"0.68"},{"v":0.8150677185352596,"d":"0.82"},1,0.08059024054189164,0.2793965299020895,638113.0833333334,432980.8229166667,520105.375,121589.10471288227,77022.15415911745,108850.53900039164,0.19054476062100634,0.17788814211280082,0.20928554910702785,0,2.031212056466219,0.5228911120552199,"n497"]
[316.17461749302,12.257064932363999,"C13H24N4O5",8,"Leu-Ala-Asn",5,"Peptide(tri-)","Hydrophobic peptide",2790910,{"v":1,"d":"1.00"},{"v":0.9038621543344658,"d":"0.90"},{"v":0.8141394755361003,"d":"0.81"},1,0.039186227100063004,0.3260382980006601,2535579.6666666665,2291814.5,2064315.5,67835.71952212186,108858.50006344245,633288.628881857,0.02675353506494249,0.047498826830636796,0.3067789923012529,0,3.6118386699259806,0.5474831395195381,"p92"]
[301.200143447032,4.708229630081734,"C14H27N3O4",5,"Leu-Leu-Gly",5,"Peptide(tri-)","Hydrophobic peptide",2815326,{"v":1,"d":"1.00"},{"v":0.9934837155816949,"d":"0.99"},{"v":0.806533921403652,"d":"0.81"},1,0.9523825451822028,0.008440651269430294,2406873.9166666665,2391190.0416666665,1941225.4583333333,116242.1488666891,393059.8838262497,61232.96560349362,0.048295902856297285,0.1643783542826591,0.031543458973624865,0,0.001464117672666274,12.561237903278453,"p1503"]
[327.215782963597,4.8589556093569,"C16H29N3O4",2,"Leu-Val-Pro",5,"Peptide(tri-)","Hydrophobic peptide",15302646,{"v":1,"d":"1.00"},{"v":1.1403098804616238,"d":"1.14"},{"v":0.8004949761396303,"d":"0.80"},1,0.18063186001638176,0.05641284457298485,11992968.666666666,13675700.666666666,9600311.166666666,689074.5087850397,1494000.8308117983,1223826.8283771107,0.057456542073711724,0.10924492040494099,0.12747782932561308,0,1.0460772714959878,2.902200238516995,"p1581"]
[305.158716756248,6.169111124674467,"C12H23N3O6",3,"Leu-Ser-Ser",5,"Peptide(tri-)","Hydrophobic peptide",857720,{"v":1,"d":"1.00"},{"v":1.0253774095940322,"d":"1.03"},{"v":0.7993638237245142,"d":"0.80"},1,0.8412881495218784,0.18913007704811902,730228.6875,748760,583718.3958333334,115447.2774510316,95646.10724479084,111518.45773271487,0.1580974281444285,0.12773933869970464,0.19104838656576495,0,0.015278772792131244,0.8331353340505759,"p2390"]
[301.126891217427,8.380513113516333,"C12H19N3O6",2,"Ala-Asp-Pro",5,"Peptide(tri-)","Acidic peptide",358222,{"v":1,"d":"1.00"},{"v":0.6391611022357313,"d":"0.64"},{"v":0.7964126669382169,"d":"0.80"},1,0.10302998805922703,0.007625612723980951,344677.4791666667,220304.4375,274505.5104166667,11987.910217757204,76519.00163803365,18155.032782571834,0.034780079762509006,0.3473330020328512,0.06613722527833651,0,2.5785955811895365,10.403437557646779,"p1168"]
[331.210696691576,4.772894513165499,"C15H29N3O5",5,"Leu-Leu-Ser",5,"Peptide(tri-)","Hydrophobic peptide",2526855,{"v":1,"d":"1.00"},{"v":1.4395342695217654,"d":"1.44"},{"v":0.7958097686938137,"d":"0.80"},1,0.09784427376630946,0.0699988885166507,1446390.9166666667,2082129.2916666667,1151052.0208333333,87282.60759178197,386731.17489992146,164693.13604189374,0.06034510213389082,0.18573830955058396,0.14308053247033958,0,2.5713525672498685,2.510645785903805,"p1911"]
[375.1792230608,8.51981387668185,"C19H25N3O5",2,"Pro-Pro-Tyr",5,"Peptide(tri-)","Hydrophobic peptide",391759,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.7850556787895677,"d":"0.79"},1,"NA",0.4177672719284278,285954.2864583333,0,224490.03645833334,101126.21688438287,"NA",51262.314958942145,0.35364469662922177,"NA",0.22835006741360092,0,"low",0.29389723664455863,"p2775"]
[275.09386025883,9.589657366717299,"C10H17N3O4S",1,"Cys-Gly-Pro",5,"Peptide(tri-)","Polar peptide",7009360,{"v":1,"d":"1.00"},{"v":0.4673567203548865,"d":"0.47"},{"v":0.7797943827480219,"d":"0.78"},1,2.7493596485788337E-3,0.038025358082207354,6500557,3038079,5069097.833333333,551370.3954214897,261244.4701817868,152742.1375671623,0.08481894634898052,0.08599001875256924,0.030132016108026516,0,32.20549819372747,6.259786892489468,"p1545"]
[379.159356151698,8.745559466326666,"C15H29N3O4S2",2,"Met-Met-Val",5,"Peptide(tri-)","Hydrophobic peptide",284192,{"v":1,"d":"1.00"},{"v":0.8153951355217899,"d":"0.82"},{"v":0.7748667942831534,"d":"0.77"},1,0.2878391452341248,0.11459759279247983,264366.3125,215563.00520833334,204848.67708333334,20260.414502990992,59264.3129000268,41471.08169928387,0.07663765595319938,0.2749280324921715,0.20244739819536767,0,0.6071676614328757,1.6628130804493595,"n1080"]
[261.132463053084,12.890855464228867,"C10H19N3O5",5,"Thr-Ala-Ala",5,"Peptide(tri-)","Polar peptide",1789668,{"v":1,"d":"1.00"},{"v":0.8348710559790287,"d":"0.83"},{"v":0.7645854924681437,"d":"0.76"},1,0.2475245502546922,0.06635801414135202,1671998.1666666667,1395902.875,1278385.5416666667,125578.58160955583,299504.0845951385,215464.3272716994,0.07510688953679424,0.2145594009147223,0.16854408959506267,0,0.7227332457882335,2.491056452473336,"p1257"]
[327.215669456326,7.095701881691251,"C16H29N3O4",2,"Ile-Pro-Val",5,"Peptide(tri-)","Hydrophobic peptide",8480374,{"v":1,"d":"1.00"},{"v":0.7353909692610466,"d":"0.74"},{"v":0.7304842300552004,"d":"0.73"},1,0.09959850224024612,0.1021773275023346,7422563.5,5458486.166666667,5422065.583333333,1185873.062649519,1054330.6677075205,1131418.5251539983,0.15976597069860285,0.1931544086611414,0.2086692806947632,0,1.532065370317914,1.4897214650447468,"p1275"]
[357.190225725926,7.094663916693784,"C16H27N3O6",2,"Glu-Ile-Pro",5,"Peptide(tri-)","Hydrophobic peptide",1219183,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.7300196690322941,"d":"0.73"},1,"NA",0.11106313572941962,1102822.8541666667,0,805082.375,194126.955933324,"NA",157523.4142308171,0.1760273240619532,"NA",0.19566123805755542,0,"low",1.4184152272091672,"n2359"]
[365.206160126735,7.123811170789917,"C17H27N5O4",2,"Ile-His-Pro",5,"Peptide(tri-)","Basic peptide",23317082,{"v":1,"d":"1.00"},{"v":1.0816098170056998,"d":"1.08"},{"v":0.6590721776175997,"d":"0.66"},1,0.7200733580234752,0.07382510772051913,15829782.666666666,17121648.333333332,10432969.333333334,1115795.6648227812,5370969.019446706,2977143.455986853,0.07048711206707542,0.31369462302237683,0.2853591686956158,0,0.05545991657037963,2.881330653970283,"p446"]
[334.185424852958,12.25105832417805,"C13H26N4O6",1,"Lys-Thr-Ser",5,"Peptide(tri-)","Basic peptide",984894,{"v":1,"d":"1.00"},{"v":2.3312026354675397,"d":"2.33"},{"v":0.6454045014116301,"d":"0.65"},1,0.04092596957181423,0.4450005357614648,331854.4635416667,773620,214180.36458333334,152019.22371174468,198237.68738756396,185488.6557772815,0.4580900376910482,0.25624684908296574,0.8660394996438225,0,3.1271104790809123,0.24075424333740172,"n568"]
[325.200255140287,5.29910368742765,"C16H27N3O4",2,"Leu-Pro-Pro",5,"Peptide(tri-)","Hydrophobic peptide",1294289,{"v":1,"d":"1.00"},{"v":0.9214526234769902,"d":"0.92"},{"v":0.5767012716224501,"d":"0.58"},1,0.3799947067508035,0.006173803052236931,1168225.4166666667,1076464.375,673717.0833333334,122122.27078720686,104518.94446724419,93995.7281753809,0.10453656378720304,0.09709466183425178,0.1395181011446534,0,0.32587931009636995,10.296771178944883,"p2424"]
[340.210901600209,12.855866495768216,"C16H28N4O4",1,"Lys-Pro-Pro",5,"Peptide(tri-)","Basic peptide",515149,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0.3528994841818998,"d":"0.35"},1,"NA",0.1200582624808485,343942.9114583333,0,121377.27604166667,155363.58000396058,"NA",51139.46148387025,0.45171327807051487,"NA",0.42132648838086445,0,"low",1.8515793325479022,"p2464"]
[131.094632145804,12.576096525646383,"C6H13NO2",12,"6-Aminohexanoate",4.5,"Xenobiotics Biodegradation and Metabolism","Caprolactam degradation",3471105,{"v":1,"d":"1.00"},{"v":0.659627086966298,"d":"0.66"},{"v":0.6367680508499747,"d":"0.64"},1,0.5349025830040082,0.4783931946962644,2387008.7291666665,1574535.6145833333,1519970.8958333333,1502480.8320761852,1430849.8641074228,1182639.7753469122,0.6294408619949703,0.9087440454537233,0.7780673818089936,0,0.1533440882732951,0.2056173485809962,"n1986"]
[195.089726960684,5.941959677802184,"C10H13NO3",6,"Metyrosine",4.5,"Xenobiotics Drugs etc",0,1727684,{"v":1,"d":"1.00"},{"v":1.35015720728034,"d":"1.35"},{"v":1.2406013519236514,"d":"1.24"},1,0.2003384374744576,0.07121084132454235,1014113.6041666666,1369212.7916666667,1258110.7083333333,102245.27882018243,334109.8429088606,134579.54660815056,0.10082231260885316,0.24401601047136526,0.10696955817698521,0,1.0328623385943543,2.0841246566560505,"p2498"]
[191.04301631542,12.127672209563066,"C6H9NO6",4,"Isosorbide mononitrate",2.5,"Xenobiotics Drugs etc",0,1943333,{"v":1,"d":"1.00"},{"v":0.994705963756787,"d":"0.99"},{"v":1.050961055102957,"d":"1.05"},1,0.9825911371371527,0.767217040884068,1469916.5833333333,1462134.7916666667,1544825.0833333333,370874.0335707484,445222.0882000273,130839.21986768147,0.2523095784998333,0.30450139804998755,0.08469516793795466,0,1.803503447771427E-4,0.0362799001581181,"n1320"]
[212.1160809769,9.506369611952033,"C10H16N2O3",2,"Butabarbital",2.5,"Xenobiotics Drugs etc",0,2242083,{"v":1,"d":"1.00"},{"v":0.9484347998191166,"d":"0.95"},{"v":1.004435705453558,"d":"1.00"},1,0.5624654645027987,0.9416654969284081,2053440.75,1947554.6666666667,2062549.2083333333,110151.54087749976,256395.09004870395,167700.897162008,0.05364242473394948,0.131649752603626,0.08130758601270932,0,0.14397846261291264,2.0608617220713495E-3,"p1550"]
[149.051123712586,8.178794479370117,"C5H11NO2S",5,"Penicillamine",2.5,"Xenobiotics Drugs etc",0,3065542,{"v":1,"d":"1.00"},{"v":0.658597141431025,"d":"0.66"},{"v":0.9099824065979569,"d":"0.91"},1,0.038812746795910555,0.24496436310562247,2966595.0833333335,1953791.0416666667,2699549.3333333335,116850.84111709031,397760.6010812344,287809.3353576661,0.03938887439461204,0.20358400289415174,0.10661384543111371,0,5.968384606708428,0.7390886615999568,"n1998"]
[165.079104819372,7.126241768731,"C9H11NO2",7,"Benzocaine",2.5,"Xenobiotics Drugs etc",0,1743927,{"v":1,"d":"1.00"},{"v":1.013445719557557,"d":"1.01"},{"v":0.8566759863965574,"d":"0.86"},1,0.9566232694722805,0.6683148676644977,1258799,1275724.4583333333,1078382.875,457346.12412880536,176084.62026964585,498496.0151356176,0.36331942123310024,0.13802715713367378,0.46226254764627783,0,1.1927785488141415E-3,0.07112203631989746,"n161"]
[246.10016544451,4.924233387134683,"C13H14N2O3",4,"Mephobarbital",2.5,"Xenobiotics Drugs etc",0,957499,{"v":1,"d":"1.00"},{"v":0.6163604336447264,"d":"0.62"},{"v":0.7634453124144253,"d":"0.76"},1,0.04924714121648271,0.15516389026524233,812141.3958333334,500571.8229166667,620025.5416666666,151666.60772081773,97745.74363966048,106415.57075947036,0.18674901747274383,0.19526816965071728,0.17163094680489902,0,2.98171292497486,1.075202181896774,"p1394"]

{"sheet":"Identification","index":4,"n_rows":948,"n_cols":53,"rows_kept":948}
["Mass","RT","FORMULA","Isomers","Putative metabolite","confidence","Central","DB","ppm","RT%err","altPPM","Groups","BP","mzdiff","relation.ship","addfrag","Cisotope %error","Related peaks","RSD:Tx","maxRSD","max intensity","relation.id","TvsCTRL","Pvalue","Adduct","Polarity","Detections","B1","B2","B3","solv_blank","solv_blank_151210113200","solv_blank_151210115726","solv_blank_151211012928","solv_blank_151211015454","solv_blank_151211022023","F1","F2","F3","S1","S2","S3","relation.id","relation.ship","codadw","Charge","maxint","PeakID","rp_corr","ions","Fisher Ratio","EIC Rel Intensity","Parent Ion"]
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[175.030360491774,4.663494533962666,"C9H19O12P",1,"nonulose 9-phosphate",7,0,0,-1.9882695386619795,0,null,"S","nonulose 9-phosphate",0,"bp",{"$nulls":3},0.52,0.52,1377843,"neg218",{"v":914.3775729166666,"d":"914.38"},{"v":0.07995426299699514,"d":"0.080"},"Double-charge","neg",3,0,0,0,0,0,0,0,0,0,0,0,0,{"v":425069.34375,"d":"425069"},{"v":940220.625,"d":"940221"},{"v":1377842.75,"d":"1377843"},218,"bp",0.941773398070306,1,1377842.75,"n2348",1,"175:100",3.675990473400998,1]
[328.152196212693,3.747086690266917,"C16H24O7",3,"[FA dioxo,hydroxy(4:0/2:0)] 9,15-dioxo-11R-hydroxy-2,3,4,5-tetranor-prostan-1,20-dioic acid",5,0,"Lipidmaps",-0.011541312171699063,-6.749598571872574,null,"F",null,-74.07293805976497,"fragment?","-C4H10O",null,null,1.02,1.02,791994,"pos92",{"v":252.10065104166665,"d":"252.10"},{"v":0.23132090571741734,"d":"0.231"},"H","pos",5,0,0,0,0,0,0,0,0,0,{"v":791994.3125,"d":"791994"},{"v":201323.859375,"d":"201324"},{"v":252553.390625,"d":"252553"},0,{"v":513592.625,"d":"513593"},{"v":242709.328125,"d":"242709"},92,"fragment?",0.869686099628827,null,791994.3125,"p1625",0.9975757097112197,null,0.9627974974079575,1]
[385.164061893028,4.2189000447591,"C20H23N3O5",1,"Phe-Gly-Tyr",5,0,"Peptides",0.7578413411527266,-46.74436379058336,null,"S","Leu-Gly-Tyr",33.98435137775601,"potential bp",{"$nulls":3},0.51,0.51,135027,"neg548",{"v":97.24923828125,"d":"97.25"},{"v":0.07686097955211092,"d":"0.077"},"H","neg",3,0,0,0,0,0,0,0,0,0,0,0,0,{"v":41074.28515625,"d":"41074"},{"v":115646.0234375,"d":"115646"},{"v":135027.40625,"d":"135027"},548,"potential bp",0.917063662078779,null,135027.40625,"n2929",0.9986062089097916,null,3.843495380844911,1]
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[115.026870844594,718.423197428385,4400505,4767726.5,5460543.5,12834.6640625,11757.50390625,10581.1552734375,20748.826171875,19544.876953125,19517.375,3579196.5,3569273.75,4423522.5,3513480,4277268.5,4453809.5,1,"minus h2o",0.971653992875016,null,5460543.5,"n29",0.9960520729387204]
[228.03992267622,715.989101833767,4144641.25,3676490.5,3791546.75,0,0,0,0,0,0,3797501.5,4568402.5,3767802.75,2822605.5,3041324.5,3858529.75,1,"potential bp",0.957410759825685,null,4568402.5,"n30",0.9652197635303802]
[443.076430462939,720.240220811632,986809.375,2420160.25,2114406.25,0,0,0,0,0,0,1504927.375,955882.1875,2623445.25,1755222.75,3953006.25,960781.375,1,"potential bp",0.945871839172867,null,3953006.25,"n31",0.8091094636500503]
[165.050700816369,718.320339626736,3253371.25,3259006,3297992,0,0,0,0,0,0,3333806.25,2990081.25,3813112.25,2783234.75,3247682,2994465,1,"potential bp|C13 isotope #1",0.974500433589711,null,3813112.25,"n32",0.9885245637625077]
[134.034499627974,719.828999837239,3405644,3646029.75,3270272,0,0,0,0,0,0,2561451.25,2968347,3247808.5,2791830.25,2800084.5,3029933,1,"bp|N15 isotope #1",0.959630862099758,null,3646029.75,"n33",0.9925167257077326]
[289.060378389132,719.691779242621,2037520.125,2748489,2462745.5,0,0,0,0,0,0,1789697.375,1362200.25,2427083.5,2097553.5,3249981.5,1834929,1,"potential bp|C13 isotope #1",0.964663881936785,null,3249981.5,"n34",0.9524474579170679]
[169.998005938412,718.868672688802,2472373.75,2039965.625,3114014.75,0,0,0,0,0,0,1378952.875,850986.75,990915,1728991.75,1511855.25,2370224.25,1,"potential bp",0.957691620231868,null,3114014.75,"n35",0.8984599308963609]
[427.029515021749,717.086337619357,1415628.125,1287199.125,1877598.125,0,0,0,0,0,0,2783989.75,2276213.75,2460278.5,1508624.625,1959565.75,2028558,1,"potential bp",0.965110302028948,null,2783989.75,"n36",0.9043819168565238]
[131.058264694847,722.42939453125,2139615.25,2141772,1961050.5,4520.05908203125,5550.30810546875,4585.19384765625,68149.890625,56390.34765625,55823.21484375,1633390.875,1789638.25,2236949.5,1428095.25,1946419.125,1920952,1,"fragment?",0.962054734230538,null,2236949.5,"n37",0.9897267301742323]
[92.0625114093632,717.77155219184,1771417.75,1748378.625,1771941,0,0,0,0,0,0,1842695.375,1901325.75,2014864.75,1523648.25,1971782.875,1516367.875,1,"fragment?",0.961300957733436,null,2014864.75,"n38",0.9751741397077782]
[183.061287555726,716.125332302517,1681809.125,1719979.875,1940007.5,0,0,0,0,0,0,1599252,1910215.25,1643760.125,1666393.125,1817192.5,1576979.375,1,"potential bp|C13 isotope #1",0.956749816851827,null,1940007.5,"n39",0.9796820080951423]
[266.074873077629,718.868991427951,814594.5,929123.4375,996144.875,0,0,0,0,0,0,715231.9375,711271.125,850904.8125,741953.5,733344.5,1092932.125,1,"2-mer",0.923323131702046,null,1092932.125,"n40",0.9895260497403802]
[72.0207040102792,718.89619954427,618605.625,851144.125,814570.875,12681.150390625,11587.4609375,11198.5908203125,33110.44921875,28670.091796875,27245.6015625,798688.3125,636806.8125,714471.4375,549912.0625,830598.125,894461.75,1,"fragment?",0.912301968017792,null,894461.75,"n41",0.9814639828522573]
[226.047782679796,716.537326388888,706209.375,705064.8125,557687.5,0,0,0,0,0,0,640409.375,520350.28125,884246.25,543634.1875,575153.875,751344.625,1,"potential bp",0.864820960302564,null,884246.25,"n42",0.9743935240932479]
[135.044112978762,718.595221625434,583939.1875,798322.125,743893.5,0,0,0,0,0,0,727650.4375,466031.84375,636149.9375,746362,633427.625,786753.1875,1,"bp|C13 isotope #2",0.922725340884251,null,798322.125,"n43",0.979939564669124]
[117.014242408121,719.640814208984,458622.4375,525210.3125,510735.1875,0,0,0,0,5816.1611328125,0,564534.9375,424352.59375,663247.5,476814.8125,437878.59375,560177.625,1,"fragment?",0.920886222510563,null,663247.5,"n44",0.9802721461389131]
[73.0159569967472,717.770500183105,155672.1875,78243.7734375,145189.734375,0,0,0,0,0,0,0,164960.59375,146267.34375,121487.984375,149143.5625,132529.71875,1,"fragment?",0.811811665367772,null,164960.59375,"n45",0.8348841617411482]
[147.053144402851,577.105607096354,{"v":531650784,"d":"5.32E+08"},{"v":558540416,"d":"5.59E+08"},{"v":525237536,"d":"5.25E+08"},25954.673828125,21421.466796875,23413.8125,124937.546875,100382.1171875,125990.5,{"v":496335392,"d":"4.96E+08"},{"v":509533152,"d":"5.10E+08"},{"v":580788928,"d":"5.81E+08"},{"v":459180896,"d":"4.59E+08"},{"v":540139328,"d":"5.40E+08"},{"v":574047680,"d":"5.74E+08"},2,"bp",0.994862545740076,1,580788928,"n46",1.0000000000000002,"147:100"]
[75.0317155762513,572.486338297526,{"v":10953617,"d":"1.10E+07"},{"v":11941761,"d":"1.19E+07"},{"v":10952532,"d":"1.10E+07"},0,0,0,41212.56640625,39018.76953125,32174.0078125,{"v":10606873,"d":"1.06E+07"},{"v":10645353,"d":"1.06E+07"},{"v":11271084,"d":"1.13E+07"},8999426,{"v":11452176,"d":"1.15E+07"},{"v":12088102,"d":"1.21E+07"},2,"fragment?",0.991098135378388,null,12088102,"n47",0.9986224560903977]
[204.074716417141,572.01488579644,5481696,5872594,5580346.5,0,0,0,0,0,0,4404629.5,3878558.75,4695218,4458656,5267118,5592262.5,2,"glycine (-H2O)",0.987241548521832,null,5872594,"n48",0.9861800565477177]
[217.106220829385,573.938551161024,4222377.5,4548356,5358467,0,0,0,0,0,0,3788172,3536241.75,4323365,4085579.75,4261225.5,4275599,2,"potential bp",0.979204925217833,null,5358467,"n49",0.9847553310436703]
[145.03752693946,575.548002115885,2236042,2173933,2430136,5021.9462890625,4764.77392578125,4238.49658203125,5232.6767578125,4893.98046875,5875.34326171875,1385600.875,2073441.875,3231550.75,2018590.125,2236604.5,2294923.25,2,"double bond",0.982672859988455,null,3231550.75,"n50",0.9684670090014427]
[216.074739266803,574.899339463975,2884427.5,3029038.25,3022371,0,0,0,0,0,0,2335396.5,2054434.875,2914396,2600620.75,2939911.5,2954807.25,2,"potential bp",0.98129096704036,null,3029038.25,"n51",0.9892335776286245]
[351.127933723997,571.45810953776,615767.0625,595392.6875,626060.1875,0,0,0,0,0,0,485747.25,399029.65625,594644.5,491938.46875,687863.375,681928.3125,2,"potential bp",0.942145443620806,null,687863.375,"n52",0.981537642573231]
[260.137155348312,573.663445366753,532760.0625,608705.6875,541510.5625,0,0,0,0,0,0,374358.78125,419783.78125,508678.8125,402790.3125,558921.625,559514.5,2,"potential bp",0.810202551873215,null,608705.6875,"n53",0.9855402070617818]
[205.077917470897,571.32689751519,491406.6875,544075.875,406782,0,0,0,0,0,0,385894.9375,386528.375,415077.09375,450532.1875,497701.4375,472587.21875,2,"glycine (-H2O)|C13 isotope #1",0.93352528857118,null,544075.875,"n54",0.9846970805649954]
[218.109605648075,572.973897298177,399155.1875,401223.40625,367316.5625,0,0,0,0,0,0,300030.3125,316935.9375,380954.40625,353944.34375,536406.8125,505904.875,2,"potential bp|C13 isotope #1",0.890582575389632,null,536406.8125,"n55",0.9698535788288438]
[174.100370108089,574.436173872514,505382.59375,443704.34375,514299.09375,0,0,0,8312.421875,6397.544921875,0,424840.75,323619.90625,366668.21875,438487.59375,465011.59375,487074.96875,2,"potential bp",0.900818085367143,null,514299.09375,"n56",0.9736909082843906]
[254.126732592849,573.801561143663,348161.375,343512.84375,320278.0625,0,0,0,0,0,0,231654.171875,203538.25,342396.40625,303764.65625,459582.15625,325277.53125,2,"potential bp",0.903142373930484,null,459582.15625,"n57",0.9561288530570007]
[364.159706439585,574.070773654513,248787.5625,336371.4375,319594.90625,0,0,0,0,0,0,192656.75,238599.25,361038.9375,271652.75,280853.21875,312787.15625,2,"potential bp",0.901615940919838,null,361038.9375,"n58",0.9776452120602432]
[138.042962634252,576.598400878906,196321.90625,254084.234375,277785.15625,28235.853515625,31627.416015625,26692.505859375,36847.25390625,40093.5078125,36222.9921875,133609.71875,148615.09375,160333.5625,111749.734375,201460.84375,108063.0234375,2,"fragment?",0.873550513871193,null,277785.15625,"n59",0.8569326457709319]
[134.021483510775,744.526932779948,{"v":485040992,"d":"4.85E+08"},{"v":544890816,"d":"5.45E+08"},{"v":504817344,"d":"5.05E+08"},85244.8984375,109338.1796875,120206.3203125,127209.8828125,192494.4375,224832.5625,{"v":446354144,"d":"4.46E+08"},{"v":396027136,"d":"3.96E+08"},{"v":495685184,"d":"4.96E+08"},{"v":449815680,"d":"4.50E+08"},{"v":574502848,"d":"5.75E+08"},{"v":485458624,"d":"4.85E+08"},3,"bp",0.973940714044506,1,574502848,"n60",1.0000000000000002,"134:100_98:11_116:6"]
[97.976803000044,744.96410454644,{"v":50063156,"d":"5.01E+07"},{"v":48522392,"d":"4.85E+07"},{"v":50898152,"d":"5.09E+07"},0,0,0,0,0,0,{"v":56855664,"d":"5.69E+07"},{"v":44763736,"d":"4.48E+07"},{"v":45619788,"d":"4.56E+07"},{"v":45095708,"d":"4.51E+07"},{"v":56185340,"d":"5.62E+07"},{"v":64330048,"d":"6.43E+07"},3,"fragment?",0.98510166381172,null,64330048,"n61",0.9779116982535769]
[116.010909417746,744.157604980468,{"v":29665964,"d":"2.97E+07"},{"v":32180262,"d":"3.22E+07"},{"v":30009080,"d":"3.00E+07"},73996.484375,70329.21875,69513.5703125,76536.9765625,68192.9453125,69852.15625,{"v":25208666,"d":"2.52E+07"},{"v":23228134,"d":"2.32E+07"},{"v":29932222,"d":"2.99E+07"},{"v":25943188,"d":"2.59E+07"},{"v":35439216,"d":"3.54E+07"},{"v":27708944,"d":"2.77E+07"},3,"minus h2o",0.970373229415283,null,35439216,"n62",0.9989656803819612]
[135.024858177857,745.141385591947,{"v":22267876,"d":"2.23E+07"},{"v":24191648,"d":"2.42E+07"},{"v":22314126,"d":"2.23E+07"},3563.18481445312,4043.716796875,4680.4921875,0,6089.37158203125,0,{"v":20326386,"d":"2.03E+07"},{"v":17988264,"d":"1.80E+07"},{"v":21974754,"d":"2.20E+07"},{"v":19882140,"d":"1.99E+07"},{"v":26751908,"d":"2.68E+07"},{"v":21200780,"d":"2.12E+07"},3,"bp|C13 isotope #1",0.979479467576236,null,26751908,"n63",0.9994345159761091]
[195.953769170989,744.689670138888,6488966.5,5221366.5,5115460.5,0,0,0,0,0,0,8462600,4830556.5,4604192.5,4745039.5,5856047,{"v":10737397,"d":"1.07E+07"},3,"potential bp",0.97362830728352,null,10737397,"n64",0.8803296680368412]
[119.958792443681,749.796834309895,2995452,5432802,4824821.5,0,0,0,6501.91015625,5625.564453125,4967.00048828125,4181610.25,3009758.75,4650069,4505905.5,7343013.5,3148939.25,3,"fragment?",0.983624855138478,null,7343013.5,"n65",0.9477989068091969]
[136.025703205754,744.963996039496,5665045.5,5589364,5594590,0,0,0,0,0,0,4746581,4003449.5,5293938,4704412,6182111.5,4954488.5,3,"bp|O18 isotope #1",0.978806103787628,null,6182111.5,"n66",0.9977819576834969]
[79.9660662459111,744.689887152777,3132923,3625567.5,3673967.75,0,0,0,0,0,0,3871533.25,2928165.25,3485533.5,3116385.75,4115458.25,4438087,3,"fragment?",0.984433380468269,null,4438087,"n67",0.9843544317512309]
[132.053455299775,744.689446343315,3724493.25,3855787.5,3468107.25,0,0,0,0,0,0,2565478.5,2018402.25,2572857.25,2731693.5,3390645,3275367.5,3,"fragment?",0.972321085053758,null,3855787.5,"n68",0.9807962690011209]
[137.969320124096,746.884779188368,1603096.25,2804235.75,2384614,0,0,0,0,0,0,2227729,1935557.125,2436433.75,2574989,3724790,1747727,3,"potential bp",0.98368667634597,null,3724790,"n69",0.9571920547740788]
[217.935685866602,745.238335503472,1549667.75,2556869.25,2400806.75,0,0,0,0,0,0,2793700.5,1656300.875,2340828.25,2432063.75,3619593.5,2026820.125,3,"potential bp",0.970453173964674,null,3619593.5,"n70",0.9567576565799552]
[149.051088198434,750.277755737304,2227518.25,2899993.25,2351537.25,0,0,0,64311.8359375,43133.4921875,43532.03125,1262396.25,1868077.625,3430033.25,1372808.875,1815482.875,3448084.75,3,"potential bp",0.83698992141135,null,3448084.75,"n71",0.895794484462292]
[177.943222105401,744.964226616753,1787584.25,1509129.875,1813337.25,0,0,0,0,0,0,2483887,1766169.125,1558095.125,1695131.5,1787155.75,3263155.75,3,"potential bp",0.968824042300308,null,3263155.75,"n72",0.8964213520375595]
[234.085164198437,747.022440592447,2242830.5,2330210,2099202,0,0,0,0,0,0,1214872.125,1014802.5,1900964.375,1068467.125,1665535.75,1937179.25,3,"potential bp",0.967820154518712,null,2330210,"n73",0.9476794507374127]
[306.106401598268,745.101114908854,2267530.75,2328017,1792690.5,0,0,0,0,0,0,1824433.875,1911687.5,2141741.5,1538102.875,1819457.75,2168859.5,3,"potential bp",0.962530717728136,null,2328017,"n74",0.9772065415885387]
[72.0207041912255,748.045869954427,1359589,1433793.625,1658507.375,12438.7373046875,14219.431640625,12179.3447265625,33761.05859375,28402.78515625,24590.78515625,1162038.25,1097044,1482115.875,1245894.625,1948871,1249536.125,3,"fragment?",0.975215057705012,null,1948871,"n75",0.9868752295881327]
[126.025085312973,743.866441514757,1691009.875,1911743.125,1715795.25,0,0,0,0,0,0,1653653.5,1098065.125,1393781.75,1344160.875,1500084,1446873.75,3,"fragment?",0.963477888946738,null,1911743.125,"n76",0.9829779430343181]
[372.545562486029,747.434339735243,683233.9375,590074.8125,923430.5,0,0,0,0,0,0,1210852,975754.5,1719555.625,578152.375,313608.3125,579685.25,3,"potential bp",0.93233293070381,null,1719555.625,"n77",0.7526952045739117]
[117.014249846308,742.996389535757,1270543.75,1477879.875,1375597.75,4285.72021484375,3767.09619140625,0,6469.87109375,5816.1611328125,0,1101594.625,960652.4375,1180969,1136972,1644220.375,1530524,3,"minus h2o|C13 isotope #1",0.960139464245376,null,1644220.375,"n78",0.9913607400789887]
[181.959258954977,747.022216796875,603978.375,1006878.5625,904386.3125,0,0,0,0,0,0,978935.5,636347.9375,929733.9375,1104740.375,1380479.875,601845.1875,3,"potential bp",0.963134223535034,null,1380479.875,"n79",0.9436805439119379]
[229.088542306528,744.415113661024,1260327.625,1238458.5,1134418.5,0,0,0,0,0,0,1179232.125,1013045,1203020,1120661,1224826.875,1242573.25,3,"potential bp",0.957754445151641,null,1260327.625,"n80",0.9934145772625154]
[90.0316565011945,748.266536458333,984883.5,1023531.9375,973051.5,78612.3671875,84811.3671875,72496.2109375,211898.8125,197413.359375,166462.265625,439005.21875,672466.125,1111726,741499.5,1223946.875,1064613,3,"CO2",0.868731013737698,null,1223946.875,"n81",0.9427277256982863]
[231.998399078669,746.061665852864,759564.0625,431822.75,532464.75,0,0,0,0,0,0,954479.9375,695703.1875,436249.15625,496406.75,374299.34375,1217547.875,3,"+/-H3PO4 (phosphorous compounds)",0.94482938317629,null,1217547.875,"n82",0.7928377726758113]
[259.0457844788,747.571336534288,454616.96875,549419.875,529705.25,0,0,0,0,0,0,464283.8125,871091.625,1061839.5,469277.5,506227.6875,662240.625,3,"potential bp",0.934630557717492,null,1061839.5,"n83",0.860509361655451]
[199.925161298692,745.238220214843,289975.03125,599503.9375,532672.375,0,0,0,0,0,0,635575.5625,481086.34375,504971.96875,597607.9375,1055575.5,492966.09375,3,"potential bp",0.923357957676436,null,1055575.5,"n84",0.9126183173232275]
[239.917741333715,746.474439832899,222298.703125,623829.375,582056.3125,0,0,0,0,0,0,535694.75,312054.78125,538155.75,664454.3125,1004184.625,287530.28125,3,"potential bp",0.948413204176847,null,1004184.625,"n85",0.875518521652212]
[156.003451609215,744.96410454644,480824.0625,1004128.125,744523.25,0,0,0,0,0,0,564884.8125,398557.53125,696066.125,529519.75,909783.3125,408911.78125,3,"2M+Na",0.951488463579937,null,1004128.125,"n86",0.9412639278980658]
[165.964310337339,747.300442165798,359140.65625,603355.875,584674.0625,0,0,0,0,0,0,745799.25,578565.75,655138.3125,792381.6875,950917.75,522246.375,3,"potential bp",0.952250049240251,null,950917.75,"n87",0.9348269854771478]
[315.912897722215,744.963996039496,538509.5,622922.25,694389,0,0,0,0,0,0,868294.6875,439698.9375,591865.375,719437.375,900820.875,822287,3,"potential bp",0.949639201595212,null,900820.875,"n88",0.9570983346339548]
[496.631025951858,746.473564995659,634378.625,478039.40625,602860.8125,0,0,0,0,0,0,502924.40625,601020.625,837775.5625,402806.875,677751.375,479108,3,"potential bp",0.86560065083705,null,837775.5625,"n89",0.9472099051961439]
[175.103694332355,742.22077094184,825559.875,783431.875,753327.8125,0,0,0,0,0,0,664870,513067.21875,601273.8125,578586.9375,782212.6875,774080.4375,3,"potential bp",0.934692286708829,null,825559.875,"n90",0.9875913645302065]
[175.954151283134,746.48154703776,669222.875,678649.1875,574697.875,0,0,0,0,0,0,773245,575619.125,504988.46875,634483.875,639826.625,782793.75,3,"potential bp",0.925661751369473,null,782793.75,"n91",0.9661404266602427]
[221.907144721835,747.022677951388,78064.8828125,380597.5,268762.1875,0,0,0,0,0,0,369845.6875,157640.8125,345497,341678.65625,653076.5625,183741.203125,3,"potential bp",0.932957407325087,null,653076.5625,"n92",0.8315777631266783]
[99.9810909912268,745.787224663628,491811.9375,531530.75,570012,0,0,0,0,0,0,538892.5,462600.4375,614691.5,454148.125,614293.75,641503.125,3,"fragment?|O18 isotope #1",0.925106541779019,null,641503.125,"n93",0.9877411919891037]
[196.08235149378,742.083116319444,200720.484375,605761.5,305709.375,0,0,0,0,0,0,220386,204449.90625,383056.5625,287830.09375,306256.34375,218666.5,3,"potential bp",0.89754192809083,null,605761.5,"n94",0.8842518258296704]
[154.035481792814,744.278225368923,392300.90625,604305.6875,471417.0625,0,0,0,0,0,0,195533.40625,198732.234375,260781.609375,383054.9375,547020.9375,300417.6875,3,"potential bp",0.894572545182646,null,604305.6875,"n95",0.9181484549121268]
[250.001506913021,749.226786295572,388143.0625,384728.8125,349478.84375,0,0,0,0,0,0,326538.15625,280165.65625,554085.8125,359388.125,252075.921875,460036.625,3,"potential bp",0.931120319706881,null,554085.8125,"n96",0.9296592733120224]
[153.934339376624,745.101772732204,332762.40625,326023.78125,363564.28125,0,0,0,0,0,0,439740.96875,406472.34375,294158.375,296153.15625,326274,524364.5625,3,"potential bp",0.889193951440032,null,524364.5625,"n97",0.927293664109671]
[74.0000048912133,745.061938476562,411584.34375,446027.71875,499207.3125,5089.65576171875,4043.9345703125,3842.14086914062,6360.65087890625,6818.6025390625,7936.35302734375,390766.09375,277533.40625,507751.78125,331733.375,470401.5625,374196.4375,3,"fragment?",0.916016281704663,null,507751.78125,"n98",0.9836891494492482]
[136.028172617422,745.924560546875,480681.59375,457171.3125,410059.96875,0,0,0,0,0,0,319586.9375,306031.625,504458.34375,338775.71875,380356.46875,376879.4375,3,"bp|C13 isotope #2",0.955094382054591,null,504458.34375,"n99",0.9761835702302246]
[187.946267525203,749.910108778211,77968.15625,284021.875,265195.59375,0,0,0,0,0,0,253979.703125,200167.703125,262228.84375,452236.15625,492483.21875,136034.6875,3,"potential bp",0.891460420770323,null,492483.21875,"n100",0.8286354276457907]
[272.077259407653,742.49466281467,460783.46875,377889.09375,418626.71875,0,0,0,0,0,0,421242.125,351470.4375,465442.84375,274630,349296.0625,339555.53125,3,"potential bp",0.879212516242107,null,465442.84375,"n101",0.963868845132172]
[114.042924249627,740.362003580729,354441.9375,438387.5,366682.34375,9379.7333984375,4534.0458984375,9897.8681640625,28470.580078125,24674.869140625,25082.408203125,320456.125,184568.90625,331185.6875,297403.96875,373165.75,394670.40625,3,"fragment?",0.915726586995426,null,438387.5,"n102",0.9784415394354118]
[137.956665474109,747.986104329427,265701.9375,273070.25,264973.9375,0,0,0,0,0,0,324646.9375,232987.875,242263.703125,336808.125,291372.4375,358088.28125,3,"potential bp",0.843001628543667,null,358088.28125,"n103",0.9634844146103761]
[235.088503589763,746.473551432291,250734.296875,296716.21875,231946.65625,0,0,0,0,0,0,52788.8046875,86687.90625,249637.265625,90194.4140625,92646.796875,103329.3828125,3,"potential bp|C13 isotope #1",0.832912710622453,null,296716.21875,"n104",0.7947164135883381]
[191.061727815814,290.768501281738,{"v":509486848,"d":"5.09E+08"},{"v":493000160,"d":"4.93E+08"},{"v":466071104,"d":"4.66E+08"},0,0,0,74557.46875,61069.390625,73241.6875,{"v":405149472,"d":"4.05E+08"},{"v":465540832,"d":"4.66E+08"},{"v":558064128,"d":"5.58E+08"},{"v":267514864,"d":"2.68E+08"},{"v":295057696,"d":"2.95E+08"},{"v":435888448,"d":"4.36E+08"},4,"bp",0.810777780223491,1,558064128,"n105",1,"191:100_192:8"]
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[242.126855026659,291.748891194661,{"v":20626328,"d":"2.06E+07"},{"v":20131242,"d":"2.01E+07"},{"v":19240464,"d":"1.92E+07"},0,0,0,0,0,0,{"v":19322118,"d":"1.93E+07"},{"v":18073848,"d":"1.81E+07"},{"v":26219538,"d":"2.62E+07"},{"v":14246079,"d":"1.42E+07"},{"v":16561265,"d":"1.66E+07"},{"v":20648826,"d":"2.06E+07"},4,"potential bp",0.819739795384927,null,26219538,"n107",0.9867956662579169]
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[228.111209485798,292.180779351128,7351218,7305463,7838832,0,0,0,0,0,0,4944513.5,4814571.5,7463669,3635114.5,4521712.5,7113816.5,4,"potential bp",0.831492306785396,null,7838832,"n110",0.9782645757290716]
[149.051148082754,292.088419596354,5791641.5,5935580,5794641.5,0,0,0,65645.765625,47630.6796875,43758.30078125,4511369,5950611,7753217.5,3642746.5,3604495.25,4889126,4,"+/-COCH2",0.82149543191681,null,7753217.5,"n111",0.9927118899762674]
[143.058254545753,293.087585449218,6908297.5,6602340.5,6479401,0,0,0,251024.953125,215417.203125,216149.25,5495050,5813061,7670799.5,3690640.5,3912545.75,5618566,4,"fragment?",0.811271893868787,null,7670799.5,"n112",0.9983381882642497]
[260.137236294785,291.468221028645,5825876,6913530.5,5628486.5,0,0,0,0,0,0,6364463,5483575.5,6533968.5,4440082.5,5245011.5,6574647.5,4,"potential bp",0.901383036289995,null,6913530.5,"n113",0.9747697092311495]
[216.111173206585,291.886111789279,4033312.75,4967207,4301297.5,0,0,0,0,0,0,3454570.75,4165581.5,4791372,2198870.5,2681922.25,3903617.75,4,"potential bp",0.869966344370136,null,4967207,"n114",0.9941227142689684]
[246.12164745521,291.886111789279,3819540,3554415.5,3559806,0,0,0,0,0,0,2801317.75,3355665.75,4204897.5,2071031.375,2583864,3761223.75,4,"potential bp",0.855871384152606,null,4204897.5,"n115",0.9945502261467352]
[192.061195658902,292.031446668836,2882069.75,3141403,2576960.25,0,0,0,0,0,0,2668276.5,2642917.75,3681843.75,1503100.375,1588622.75,2418121.5,4,"potential bp",0.824674536799272,null,3681843.75,"n116",0.9930803764649764]
[221.072275817427,291.611667209201,3671067,3463199,2999022.75,0,0,0,0,0,0,2488946.25,2625854.25,2730001.75,2086044.75,2566308.75,3017090,4,"potential bp",0.851475712918691,null,3671067,"n117",0.9721541562183795]
[243.130153648094,291.605445014105,2268569,2402694,2337113,0,0,0,0,0,0,2640854,2187808.5,3154375.5,1671401,1729558.375,2726537.75,4,"potential bp|C13 isotope #1",0.84004950719444,null,3154375.5,"n118",0.9799196821954693]
[248.083189490746,291.898223876953,847997,1660433.25,1149375.625,0,0,0,0,0,0,1006434.625,1186131.625,1566876.875,748612.5,856510.75,1136158.5,4,"glycine (-H2O)",0.821921276201484,null,1660433.25,"n119",0.9619830642169197]
[147.071853315161,291.886111789279,516022.84375,544845.8125,487920.8125,0,0,0,0,0,0,532681.0625,687083.625,996959.875,379724.53125,385656.6875,503616.78125,4,"CO2",0.820064995337229,null,996959.875,"n120",0.952746984885594]
[229.114536717209,293.453555636935,990415.75,871614.5625,693299.5,0,0,0,0,0,0,474769.90625,467301.6875,896011.5,381691,480777.59375,832765.125,4,"potential bp|C13 isotope #1",0.938000938315159,null,990415.75,"n121",0.9588599463401456]
[261.140612980338,291.330888536241,734447.8125,824864.125,950472,0,0,0,0,0,0,835627.4375,673961.6875,794259.375,456739.5625,487962.03125,917244.875,4,"potential bp|C13 isotope #1",0.905674346337175,null,950472,"n122",0.9698211142481903]
[247.105555569171,291.748891194661,942550.4375,669733.75,589593.1875,0,0,0,0,0,0,644230.9375,837816.5,712278,551070.4375,856849.6875,767707.375,4,"potential bp",0.820132216776273,null,942550.4375,"n123",0.936022161056793]
[272.13736397157,291.468221028645,875408.9375,838070.5625,665366.0625,0,0,0,0,0,0,661855.1875,713037.5,866011.75,708310.625,794836.625,889860.125,4,"potential bp",0.868820268656527,null,889860.125,"n124",0.956700694120145]
[160.092884124167,291.178999159071,509474.59375,503853.375,512961.59375,0,0,0,0,0,0,570183.0625,393883.6875,747540.375,218887.390625,187180.4375,488999.3125,4,"+/-S (sulfur compounds)|C13 isotope #1",0.911309656742361,null,747540.375,"n125",0.9620279665211106]
[255.70516299972,291.480556911892,321081.75,464806.9375,339805.71875,0,0,0,0,0,0,438913.46875,669756.5625,683599.125,200897.40625,263275.25,441591.3125,4,"potential bp",0.813655005525865,null,683599.125,"n126",0.9312347255709313]
[407.172824519988,294.141554090711,608493.125,629251.9375,644733.9375,0,0,0,0,0,0,362082.28125,114274.265625,231890.53125,258410.09375,262821.75,519524.46875,4,"potential bp",0.915357299334074,null,644733.9375,"n127",0.8253049340160645]
[296.148573471118,291.099714006696,386468.21875,336144.9375,632298.4375,0,0,0,0,0,0,330784.375,335298.0625,428057.75,0,0,365850.71875,4,"potential bp",0.886803491436626,null,632298.4375,"n128",0.8659247655298277]
[148.073659360434,289.93258412679,419516.4375,359003.03125,521289.65625,0,0,0,9034.453125,9526.921875,22445.86328125,281297.25,298963.90625,511560,217858.453125,260332.796875,262441.90625,4,"fragment?",0.852813063122776,null,521289.65625,"n129",0.9573842822093597]
[301.164030960986,291.331112331814,181475.265625,292985.5625,261187.65625,0,0,0,0,0,0,259936.515625,352353,347038.75,233916.921875,225103.9375,436728.6875,4,"potential bp",0.864471526783463,null,436728.6875,"n130",0.9172307248306947]
[271.153343589189,285.363115098741,295610.09375,384177.125,323287.9375,0,0,0,0,0,0,255191.1875,174111.71875,334223.40625,227344.265625,227557.828125,284499.5,4,"potential bp",0.890317933064153,null,384177.125,"n131",0.9567270733687896]
[191.061717630853,425.74291229248,{"v":434941344,"d":"4.35E+08"},{"v":346506368,"d":"3.47E+08"},{"v":297076704,"d":"2.97E+08"},0,0,0,87695.40625,71620.9453125,43773.35546875,{"v":233791760,"d":"2.34E+08"},{"v":275828128,"d":"2.76E+08"},{"v":440821056,"d":"4.41E+08"},{"v":271808256,"d":"2.72E+08"},{"v":263823536,"d":"2.64E+08"},{"v":343415296,"d":"3.43E+08"},5,"bp",0.861850960640741,1,440821056,"n132",1.0000000000000002,"191:100_192:7_134:7"]
[192.065037412891,425.94921875,{"v":31475980,"d":"3.15E+07"},{"v":27736768,"d":"2.77E+07"},{"v":21343136,"d":"2.13E+07"},0,0,0,0,0,0,{"v":17740138,"d":"1.77E+07"},{"v":20613642,"d":"2.06E+07"},{"v":32619186,"d":"3.26E+07"},{"v":19780616,"d":"1.98E+07"},{"v":20580950,"d":"2.06E+07"},{"v":26417064,"d":"2.64E+07"},5,"bp|C13 isotope #1",0.848757964494693,null,32619186,"n133",0.9985344055594666]
[134.057946430623,427.234213692801,{"v":31387118,"d":"3.14E+07"},{"v":25797308,"d":"2.58E+07"},{"v":19179882,"d":"1.92E+07"},0,27360.912109375,36117.55859375,80492.390625,116053.875,128265.75,{"v":14085734,"d":"1.41E+07"},{"v":16097392,"d":"1.61E+07"},{"v":31280092,"d":"3.13E+07"},{"v":15904866,"d":"1.59E+07"},{"v":17969282,"d":"1.80E+07"},{"v":24203082,"d":"2.42E+07"},5,"fragment?",0.807206842031692,null,31387118,"n134",0.993165719295099]
[193.057533181167,425.94921875,{"v":19520852,"d":"1.95E+07"},{"v":15419128,"d":"1.54E+07"},{"v":13182106,"d":"1.32E+07"},0,0,0,0,0,0,{"v":11316253,"d":"1.13E+07"},{"v":12486096,"d":"1.25E+07"},{"v":19323916,"d":"1.93E+07"},{"v":12310189,"d":"1.23E+07"},{"v":11404969,"d":"1.14E+07"},{"v":15967523,"d":"1.60E+07"},5,"halogen (F) exchange (hydroxy)",0.813152423790213,null,19520852,"n135",0.9991486317986493]
[122.036807090423,426.80693359375,5098706.5,8517149,4824952.5,524692.5,654351.75,1108514.5,1255392.5,2392613.5,2436731,5067393.5,6510216,{"v":11249581,"d":"1.12E+07"},2793764.5,2144177.5,7433374.5,5,"fragment?",0.85264972372715,null,11249581,"n136",0.8256081953395202]
[123.032067207847,429.291733805338,7257715.5,{"v":10444569,"d":"1.04E+07"},8034200.5,16014.740234375,19126.126953125,20234.17578125,76837.4765625,61391.87890625,66800.953125,5722910,6617882.5,{"v":10879908,"d":"1.09E+07"},3450005.5,3118313.25,6809225.5,5,"fragment?",0.873905722116925,null,10879908,"n137",0.9281792146757907]
[189.063862803194,426.089219835069,5664417.5,5211146,4562393,0,0,0,0,0,0,4077045,5239334.5,7132289.5,3195152.75,3891849.25,4750221.5,5,"fragment?",0.824559102254451,null,7132289.5,"n138",0.9815772694305887]
[118.063026087483,426.722001139322,3872334.25,3708552.25,3188650.25,69778.90625,106736.9921875,188786.046875,207794.4375,333907.3125,351074.84375,1919282.625,2118630,6617340.5,1994703.625,1932633.75,3396515.75,5,"fragment?",0.83195254201874,null,6617340.5,"n139",0.9271203187643108]
[143.058246123421,422.994913736979,6068301.5,4702972,3972134.5,0,0,0,322182.84375,269105.625,229735.140625,3090288,3460435,6048329.5,3521204.75,3707935.25,5345844,5,"145.07-H2",0.845301181269456,null,6068301.5,"n140",0.9951089409820394]
[135.054550051129,424.940867106119,3352085.25,4129282.5,3263758.5,8727.291015625,8845.76953125,6909.60107421875,455955.03125,382535.34375,380358.1875,2941803.25,3675219.5,5935451.5,2171197,3520608,3170971,5,"fragment?",0.822292250903085,null,5935451.5,"n141",0.9436641613385278]
[230.126700898537,425.94921875,4948706.5,4041056,3217844.25,0,0,0,0,0,0,2953587,3369520.75,5907843,2737911.5,2649254.5,4607218,5,"potential bp",0.830588808140351,null,5907843,"n142",0.9890090672191167]
[149.051127637158,423.995747884114,5343418,4874212.5,3611919.25,0,0,0,83299.46875,53204.078125,49538.796875,2761198.5,3583997.75,5751598,3375980,3354036.5,4369849,5,"+/-COCH2",0.868914521115267,null,5751598,"n143",0.9973011534553793]
[382.123521976336,425.807664659288,5006942.5,3749666.5,3532805,0,0,0,0,0,0,2457714,3148698,5334245,3856006,2586907.25,4232622,5,"2-mer",0.814620486945587,null,5334245,"n144",0.9917406803590847]
[260.13721305875,425.94921875,5178440,3556753.25,3577450.75,0,0,0,0,0,0,2552987.25,2760879.5,4725147,3015510,2612757.25,4166016,5,"potential bp",0.818637220992216,null,5178440,"n145",0.9940820406197999]
[242.08059256427,424.921552870008,2063732.25,2915633.75,2007778.375,0,0,0,0,0,0,1092719.625,2637829.5,4953964,685681.3125,748966.4375,1848915,5,"potential bp",0.890756040483804,null,4953964,"n146",0.8495387328336962]
[365.206689766269,426.369001600477,2603208,3721628.5,2915446.25,0,0,0,0,0,0,3245441.75,2978114.75,4365475.5,1417340.875,2161461,2919258.5,5,"potential bp",0.832679484787655,null,4365475.5,"n147",0.9300766666162867]
[250.143044970595,426.64367336697,3627332.5,3952163.25,3911131.25,0,0,0,0,0,0,2404742.75,1880652.5,2776017.25,2446301.5,2737383,3557595.75,5,"potential bp",0.921958085591403,null,3952163.25,"n148",0.9390476256104429]
[202.131856905262,426.369001600477,3158097.5,3753181.25,2482662.25,0,0,0,0,0,0,2888177.25,2639379.25,3192626.5,1994356.125,2159819.5,2861298.25,5,"potential bp",0.800092636993154,null,3753181.25,"n149",0.9630049734807812]
[145.07391951719,427.60358428955,1930440,2861659.75,2357998,0,0,0,181405.515625,152671.15625,182482.984375,1966115.75,1845066.625,2314528,1155038.625,1733160.25,2017293.75,5,"143.06+H2",0.839298959713618,null,2861659.75,"n150",0.9308506708162695]
[193.065819085433,425.94921875,2020933,1415696.25,1582044.25,0,0,0,0,0,0,1279613.125,1360954.375,2599340.75,1125575.5,1059459.5,1840208.25,5,"bp|O18 isotope #1",0.857985387914425,null,2599340.75,"n151",0.9800619211701939]
[192.061163262655,425.94921875,2489794.5,2347245.25,1844613,0,0,0,0,0,0,1429116.75,1476961.75,2411136.25,1562240.125,1511733,1809070.5,5,"potential bp",0.860954592034211,null,2489794.5,"n152",0.9927393323217314]
[244.178722617307,425.376441107855,1558920.875,1826590.125,1164155.5,0,0,0,0,0,0,1152654.5,955565.6875,1639861.5,968610.625,1147951.25,2385260.5,5,"potential bp",0.883013118144349,null,2385260.5,"n153",0.9301888038634262]
[175.084486064083,426.927890353732,1565834.125,1464367,1577067.25,0,0,0,0,0,0,1784555,1917344.125,2326431.25,1205541.25,810824.8125,1736758.25,5,"S<>O (sulfur compounds)",0.93718234107857,null,2326431.25,"n154",0.9332199101539214]
[275.148227299615,426.369001600477,1795219.875,1969475.125,1594176,0,0,0,0,0,0,2001716.375,1586885.875,2277534.25,1061796.25,1263705,2189597,5,"potential bp",0.915196337145987,null,2277534.25,"n155",0.9518295445718847]
[150.035068802947,425.23888821072,1248866.25,1336204,1229553.375,0,0,0,0,0,0,457792.21875,605334.625,2145146.25,873438.25,906208.5625,1430657,5,"2M+ACN+H",0.832433143762824,null,2145146.25,"n156",0.9397756979551649]
[287.184588189368,425.533440483941,1561600.875,1957885.375,1411684,0,0,0,0,0,0,999321.8125,868411.875,1799926.25,1140042.25,1251540.625,1833894,5,"potential bp",0.803768484046702,null,1957885.375,"n157",0.9655755762325718]
[140.058618820497,427.033500671386,1754540,1956217.25,1393332.5,0,0,0,27242.5546875,15617.2841796875,11859.6259765625,366972.34375,910091.4375,1753018.125,966419.625,1393034.375,1391053.75,5,"142.07-H2",0.804961879153931,null,1956217.25,"n158",0.9475033780563075]
[221.072327000801,425.807664659288,1682517.125,1787057.625,1498469,0,0,0,0,0,0,772824.25,950961.9375,1597911,982143.875,1096596.625,1579561.25,5,"219.06+H2",0.860344631864838,null,1787057.625,"n159",0.9741729803027932]
[139.063355412616,427.483001708984,1784773.5,1761856.375,1285157.625,0,0,0,36963.93359375,34116.88671875,16889.826171875,772483.5625,988021.5,1441456.5,840784.875,1186079.75,1373585.75,5,"fragment?",0.809969165557592,null,1784773.5,"n160",0.9720969211851201]
[165.079104819372,427.57450612386,835531.375,1743926.625,1196939,0,0,0,57639.2265625,47093.66796875,34656.484375,1416179.875,1078178.25,1332815.25,809327.0625,772223.8125,1653597.75,5,"fragment?",0.91823610202893,null,1743926.625,"n161",0.877893411786635]
[365.162467096515,426.369001600477,700680.875,836605.125,577982.4375,0,0,0,0,0,0,1684978.25,1536086.75,1624864.5,551004.0625,390732.09375,1471625.375,5,"potential bp",0.847900513312778,null,1684978.25,"n162",0.7734570695930589]
[135.061320955963,425.94921875,1604598.25,1620789.875,1102995.25,0,0,0,0,0,0,625687.5,947731.625,1679267.125,983873.625,1040058.9375,1231873.25,5,"fragment?|C13 isotope #1",0.813308357412789,null,1679267.125,"n163",0.9854796238085904]
[247.124916184647,426.369001600477,1351594.875,1667955.25,1288352.875,0,0,0,0,0,0,1063700.125,777880.75,1397077.5,642921.3125,1088178.5,1035514.1875,5,"butylation",0.876280704419176,null,1667955.25,"n164",0.9478768374054338]
[234.100541361167,426.506334092881,1445352.625,1614007.125,1434156.625,0,0,0,0,0,0,472460.0625,392276.5,714949.125,681274.3125,1254657,1233080.25,5,"potential bp",0.891998171601688,null,1614007.125,"n165",0.8520136547816657]
[208.084849314421,427.923333062066,1409917.875,1389162.25,1040058.4375,0,0,0,0,0,0,1249585.375,1016157.8125,1507401.625,435381.0625,549611.0625,1015409.0625,5,"potential bp",0.980917823729668,null,1507401.625,"n166",0.9370916582256317]
[273.168984890577,426.089219835069,1468192,1244971.75,781322.0625,0,0,0,0,0,0,681524.5,960609.625,1378514.75,842218.875,769787.375,1432994.25,5,"potential bp",0.867774127262174,null,1468192,"n167",0.9824225836224066]
[356.279026211344,426.64367336697,1227038.875,1389629.75,1271372.5,0,0,0,0,0,0,436944.46875,500486.84375,622263.3125,706221.8125,1115662,1174043.25,5,"potential bp",0.898159526833566,null,1389629.75,"n168",0.8679232312697934]
[194.060888574214,425.807664659288,1299299.25,1139544,1387490.625,0,0,0,0,0,0,915000.4375,1115462.375,1201383.375,730784.4375,669452.6875,1365441.75,5,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.822970444752946,null,1387490.625,"n169",0.954809258377153]
[276.11108538484,425.807664659288,1358534.125,1263001.375,1158262.25,0,0,0,0,0,0,871897.8125,576448.4375,1161853.125,791522.625,820314.6875,1375710.5,5,"potential bp",0.809341038002712,null,1375710.5,"n170",0.9640418187561535]
[261.111331705226,426.506337483723,1277499.875,1188271,1368217.625,0,0,0,0,0,0,861399.375,682473.5,1243332.75,862815.5625,894198.375,1146452.875,5,"potential bp",0.812140242297381,null,1368217.625,"n171",0.9687425320715131]
[271.116908965104,427.222778320312,1259048.375,1118741.5,1187379.5,0,0,0,0,0,0,1169544.25,511223.90625,1230263.375,797697.25,435965.3125,1178861.375,5,"potential bp",0.946929032833748,null,1259048.375,"n172",0.931898205808821]
[278.093655579679,426.369001600477,1078525.875,946045.4375,906018.6875,0,0,0,0,0,0,1099290.25,836016.625,1227639,477505.125,847110.125,887611.1875,5,"potential bp",0.883833088233221,null,1227639,"n173",0.9521080189961427]
[216.147385734078,426.369001600477,1120452.25,1124010.25,842790.6875,0,0,0,0,0,0,824858.625,716118.5,972416.5,485503.6875,837824,849583.125,5,"214.13+H2",0.905370575284198,null,1124010.25,"n174",0.9655949974949457]
[278.163056645885,425.376441107855,812708.6875,999316.8125,946860.625,0,0,0,0,0,0,563049.4375,333353.28125,664541.5,568168.8125,553251.9375,1084905.625,5,"potential bp",0.804857755039253,null,1084905.625,"n175",0.9030120808497277]
[136.052479626157,422.746915181477,990451.125,525216.25,537074.625,0,0,0,42750.15625,36808.40625,35084.80859375,647272.875,499470.6875,1048857,148445.5625,453339.9375,625184.6875,5,"fragment?",0.868200901110658,null,1048857,"n176",0.923186757461753]
[262.135293466639,425.218109130859,708247.3125,924665.25,330083.75,0,0,0,0,0,0,535763.4375,504024.90625,789542.0625,391050.375,542694.3125,959608.1875,5,"potential bp",0.802635287489998,null,959608.1875,"n177",0.926721867015001]
[180.025904906702,426.643558078342,330570.25,227256.390625,549955.1875,0,0,0,0,0,0,465017.28125,564904.5,821766.625,251047.921875,485821.3125,583214.75,5,"fragment?",0.908728683588732,null,821766.625,"n178",0.855698960763705]
[207.056673838964,426.369001600477,408257.1875,506692.65625,468883.1875,0,0,0,0,0,0,470033.6875,386642.71875,570901.9375,376049.84375,390769.03125,753624.25,5,"oxidation/reduction",0.813124563832012,null,753624.25,"n179",0.9254722919636098]
[204.093562937266,424.921552870008,722852.3125,613048.8125,610177.625,0,0,0,0,0,0,597787,476676.15625,669619.125,349365.6875,601858.875,660690.5625,5,"potential bp",0.887645363527795,null,722852.3125,"n180",0.9654664003122814]
[128.040837740944,426.089219835069,406528.84375,412759,248977.015625,0,0,0,0,0,0,277381.53125,131809.640625,466422.875,338506.34375,432898.40625,674867,5,"fragment?",0.811566539256784,null,674867,"n181",0.8870856731630213]
[188.032194380823,428.040554470486,439227.34375,385672.09375,378651.75,0,0,0,0,0,0,218570.15625,424073.1875,621943.875,173305.640625,240863.5,567217.5625,5,"190.05-H2",0.940339994906177,null,621943.875,"n182",0.9409170370381447]
[193.073992990965,426.305498758951,504703.71875,467680.59375,447635.0625,0,0,0,16202.3447265625,17823.75,12623.099609375,275647.40625,259928,510914.875,224032.828125,274817.6875,620739.9375,5,"potential bp",0.833526143376387,null,620739.9375,"n183",0.9484844778501402]
[251.146364785232,427.19344414605,583066.5,572414.75,531328.5625,0,0,0,0,0,0,256474.625,173306.15625,476779.0625,489158.875,297382.0625,329155.65625,5,"potential bp|C13 isotope #1",0.945089499842321,null,583066.5,"n184",0.9241254005843728]
[219.056632564139,426.777442084418,536166.8125,512787.90625,285609.375,0,0,0,0,0,0,250557.46875,269209.03125,225164.453125,153275.75,166715.40625,339285.09375,5,"221.07-H2",0.891087572089845,null,536166.8125,"n185",0.8845369952692225]
[214.131917514234,425.434412638346,522135.78125,277159.6875,430110.8125,0,0,0,34705.24609375,33007.79296875,14182.7099609375,144052.71875,100938.84375,364125.5625,220308.15625,279358.46875,364927.6875,5,"216.15-H2",0.847799761922459,null,522135.78125,"n186",0.9082760361206489]
[142.074302780343,427.111920674641,380800.375,381746.9375,492639.5625,0,0,0,25110.01171875,38829.80859375,35401.74609375,98655.828125,220229.84375,367079.0625,211302.84375,328126.78125,462632.625,5,"140.06+H2",0.863072481277648,null,492639.5625,"n187",0.8980582767715076]
[260.100879227056,426.781222873263,459444.625,386844.21875,311647.03125,0,0,0,0,0,0,201354.65625,120461.8359375,455610.09375,239461.90625,88995.5,427851.28125,5,"potential bp",0.825770773226268,null,459444.625,"n188",0.932400519108618]
[190.047834724524,425.659216986762,227020,275094.3125,158151.890625,0,0,0,0,0,0,129053.2734375,133954.265625,121255.171875,110036.4140625,267197.96875,339045.9375,5,"188.03+H2",0.82958282700319,null,339045.9375,"n189",0.8319109371736412]
[185.068893028897,426.397000630696,179903.640625,184277.234375,267456.03125,0,0,0,25447.125,16370.833984375,14980.328125,123535.3828125,150976.890625,180425.296875,128544.3984375,180867.515625,338396.09375,5,"fragment?",0.892335716413359,null,338396.09375,"n190",0.8623702484646437]
[129.042591931712,551.715193684895,{"v":366307968,"d":"3.66E+08"},{"v":353730880,"d":"3.54E+08"},{"v":395016896,"d":"3.95E+08"},53021.515625,53805.75390625,56238.234375,1944552.75,1657370,1436632.5,{"v":196423904,"d":"1.96E+08"},{"v":167126480,"d":"1.67E+08"},{"v":250644224,"d":"2.51E+08"},{"v":336641280,"d":"3.37E+08"},{"v":405331264,"d":"4.05E+08"},{"v":347372512,"d":"3.47E+08"},6,"bp",0.991220372568511,1,405331264,"n191",1,"129:100_197:6_130:6"]
[197.080062387067,547.505221896701,{"v":18833230,"d":"1.88E+07"},{"v":20174864,"d":"2.02E+07"},{"v":20007816,"d":"2.00E+07"},0,0,0,0,0,0,{"v":18094164,"d":"1.81E+07"},{"v":16973406,"d":"1.70E+07"},{"v":23156310,"d":"2.32E+07"},{"v":18617648,"d":"1.86E+07"},{"v":18409472,"d":"1.84E+07"},{"v":18023532,"d":"1.80E+07"},6,"potential bp",0.990508350774457,null,23156310,"n192",0.9220061921214903]
[130.045953267956,550.115694486177,{"v":20589984,"d":"2.06E+07"},{"v":19413766,"d":"1.94E+07"},{"v":22072892,"d":"2.21E+07"},0,0,3448.93359375,117988.3828125,108001.6796875,91867.6953125,{"v":11243339,"d":"1.12E+07"},9353651,{"v":14102242,"d":"1.41E+07"},{"v":18746204,"d":"1.87E+07"},{"v":22955132,"d":"2.30E+07"},{"v":19520376,"d":"1.95E+07"},6,"bp|C13 isotope #1",0.992886492278777,null,22955132,"n193",0.9998807169273365]
[131.046806399931,554.764495849609,2155566.75,2362487.75,2698748.25,0,0,0,23436.3828125,18768.126953125,15770.1318359375,1539447.75,1270491.875,1827954.75,2295484.75,2684708.5,2229870,6,"bp|O18 isotope #1",0.982878540583958,null,2698748.25,"n194",0.9947225137283773]
[258.085263568415,549.975226508246,1742370,1783544.875,2121025.5,0,0,0,0,0,0,654345.0625,459393.0625,812957.6875,2149291.75,2365737,1541018.875,6,"2-mer",0.969949425516144,null,2365737,"n195",0.9668390189320634]
[198.083409791072,547.093444824218,1666277.375,1812829.375,1877994.125,0,0,0,0,0,0,1516295,1436874.25,2028343,1574686.875,1567711.625,1618064.375,6,"potential bp|C13 isotope #1",0.984910017067947,null,2028343,"n196",0.9295671603826181]
[131.021776624131,548.399090576171,1526302.375,1505452.125,1553372,3551.73022460937,0,0,0,0,0,1073898.25,1072530.75,1212287.25,1397405.75,1705922.375,1584819.875,6,"potential bp",0.983239360363517,null,1705922.375,"n197",0.9857494830026435]
[130.03965219664,546.929829915364,1465550.375,1278061.375,1628476.375,0,0,0,9440.1123046875,7790.00244140625,6079.10595703125,763754.5,681088,988348.6875,1288474,1641061.375,1404604.5,6,"bp|N15 isotope #1",0.979700669895143,null,1641061.375,"n198",0.9981378906321563]
[113.058929179034,552.641749064127,1532888.125,1523714.75,1526135.25,0,0,0,33704.48828125,27700.482421875,21033.63671875,690002.625,771582.375,1259639.375,1215363.125,1564751.125,1412362.625,6,"fragment?",0.965027873651985,null,1564751.125,"n199",0.9907779077442493]
[136.051833018636,546.158910115559,1447456.125,1456837.625,1474983.375,0,0,0,32462.435546875,24000.4921875,22797.03125,519899.9375,227272.4375,331478.15625,975401.4375,1200833.125,1121318.625,6,"potential bp",0.96656005768427,null,1474983.375,"n200",0.9456416565189667]
[156.017149554557,549.593543419471,682536.1875,727626.375,779807.625,0,4886.27685546875,0,7339.95458984375,6414.38623046875,5374.1748046875,235529.78125,138381.625,263303.875,706051.125,1307769,511526.21875,6,"potential bp",0.965480636049958,null,1307769,"n201",0.9107820199971509]
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[153.045919611322,681.836229112413,710234.875,662185.9375,686523.1875,0,0,0,0,0,0,482798.09375,641044.25,742456.5,479623.6875,622132.3125,631029.375,9,"CO2",0.957294108330044,null,742456.5,"n323",0.9878260694235762]
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[200.034799238588,681.698893229166,601401.875,699509.3125,556686.1875,0,0,0,0,0,0,689779.9375,467695.84375,658241.8125,590106.625,546129.625,654734.5625,9,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.937449309389018,null,699509.3125,"n326",0.9859130723147161]
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[340.553897816422,713.520880805121,2646712,3278150,3297694.75,0,0,0,0,0,0,2721718.25,2812347.5,3176175.25,2440073.25,2775354.5,2984610.5,10,"potential bp|C13 isotope #1",0.945980600384563,null,3297694.75,"n356",0.9493708038544907]
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[161.06879277515,712.841659545898,1413517.125,1508030.875,1274595.375,0,0,0,35294.546875,26012.474609375,32966.2578125,1060911.25,1094374.625,1380319,1196142.25,1327702.625,1441815.75,10,"potential bp",0.900823401115212,null,1508030.875,"n361",0.9287673388772616]
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[330.277319514942,215.726865641276,338255.6875,433361.875,511264.5,39761.453125,44846.29296875,36496.37109375,30598.13671875,29472.474609375,25047.5078125,732276.875,726068.6875,604523.625,388330.96875,403311,577444.6875,14,"potential bp",0.911704945216232,null,732276.875,"n464",0.7500609887337574]
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[348.249824055471,216.498996734619,457077.90625,512124.09375,448017.9375,0,0,0,0,0,0,0,140498.703125,218526.46875,407468.71875,546790.4375,637241.5625,14,"potential bp|C13 isotope #1",0.887894537120319,null,637241.5625,"n466",0.932197549392322]
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[363.241240555784,220.652498881022,422669.90625,480527.9375,345544.59375,0,0,0,0,0,0,0,0,0,304095.25,588993.0625,587802.625,14,"potential bp",0.882407255742102,null,588993.0625,"n468",0.856057828149935]
[272.262459196653,219.168665568033,479629.40625,505006.46875,576335.375,0,0,0,30627.904296875,28208.150390625,21743.8515625,233280.328125,267875.71875,213852.578125,386200.21875,433692.28125,534261.75,14,"natural alkane chains|C13 isotope #2",0.862204589959688,null,576335.375,"n469",0.9795713614500836]
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[300.266660437658,219.362334187825,336841.84375,514759.9375,433973.78125,7829.62646484375,9077.0791015625,10264.2265625,17160.888671875,18112.248046875,9742.4150390625,347523.1875,435831.40625,523060.78125,223180.28125,366721.4375,368491.5,14,"acetone condensation",0.89275158538032,null,523060.78125,"n472",0.8759990348895769]
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[456.249128757666,221.815112643771,334671.71875,392764.125,395838.9375,0,0,0,0,0,0,128749.375,268401.1875,363820.4375,345016.96875,404654.84375,452018.0625,14,"potential bp",0.898817526460202,null,452018.0625,"n474",0.9706644826681753]
[558.486487423461,221.611547296697,396713.65625,341083.03125,305084.375,0,0,0,7671.892578125,0,14979.8935546875,261536.453125,322165.5,284622.5,248737.96875,427342.875,340964.03125,14,"potential bp",0.838831929913782,null,427342.875,"n475",0.9591011957491613]
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[150.054422508932,613.437438964843,3693893,3002603.5,3163878.5,0,0,0,0,0,0,2466792.5,2880218,2956208.5,3803303.25,3813945.5,3236093,15,"bp|C13 isotope #1",0.862357504045914,null,3813945.5,"n486",0.9920996136212054]
[179.05116738829,615.905002170138,2004145.5,2037127.625,2292248,0,0,0,0,0,0,2136988.5,2444566.25,2620526.5,1586204.25,1863081.25,2379633.75,15,"180.06-H2|C13 isotope #1",0.973198012323218,null,2620526.5,"n487",0.9181893328023442]
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[182.067502429577,612.066114637586,1089897.25,1064215.5,1013078.5,0,0,0,0,0,0,1182398.25,1119492.5,1200581.625,917908.375,911758.5,1158734.25,15,"178.05+H2|O18 isotope #1",0.959035536733433,null,1200581.625,"n494",0.934827240737399]
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[152.050168543761,613.848110622829,295274.90625,334938.21875,211046.546875,0,0,0,0,0,0,216324.578125,218768.4375,313255.875,273383.1875,292087.78125,256759.296875,15,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.861092683883065,null,334938.21875,"n502",0.9775093437737807]
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[96.9874267358737,1430.51467285156,5599644.5,5994426.5,5550377,2204723,2131565.5,3103540.25,6364618.5,6848540,5977221.5,4642523,4870624,5076923,4549136.5,6093581.5,4980143.5,16,"potential bp",0.987409147888231,null,6848540,"n507",0.9945308948651007]
[371.87623692203,1429.32268066406,6059884.5,5370914,5854610.5,3422315.75,1579770,4067997,5625133.5,6292682,5159037,5023660.5,4808131,4873134,4633089.5,6507870.5,4584980,16,"potential bp",0.990663196162402,null,6507870.5,"n508",0.9089274075574473]
[77.9770626603697,1430.02467447916,5031785.5,5356839.5,5145630,1951065.125,1900501.625,2775263.5,5621318.5,6251396.5,5154460.5,4212021.5,4153997.25,4497692.5,4109994.5,5530316,4631920,16,"minus h2o",0.983436246567804,null,6251396.5,"n509",0.9965395743153543]
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[155.954723488197,1430.65600585937,2681760.25,3133667,2907211,1613853,1871595,2057616.625,3444868.5,3575421,3537708.5,2466182.25,2751428.5,2792657.25,2362146.75,2972363.5,2316205.5,16,"potential bp",0.992784955396639,null,3575421,"n513",0.9078246931081569]
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[175.962035891484,1428.89067382812,2142080.25,2403370,2236380.25,1417139.5,1495729.125,1828880.75,2221877.75,1919909.75,1883004.5,1912715.625,2118716.75,1938903.125,1951225,2471255,1964887.625,16,"potential bp|N15 isotope #1",0.988020306603933,null,2471255,"n515",0.7834461181052047]
[485.887168207217,1428.49401041666,2065444,1772646,1911508.25,1505020.5,941181.5625,1486618.125,1764847.375,1799541.875,1627753,1735603.75,1893027.375,1769838,1776794.5,2170008.75,1830626.875,16,"potential bp",0.987921259128044,null,2170008.75,"n516",0.7591981868515437]
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[372.875752169098,1431.08200683593,1446237.5,1348109.75,1397224,960583.875,615061.5625,1022529.125,1415330.875,1497806.25,1283919,1266822.75,1267187.75,1183660,1164423.75,1565109.625,1324654.875,16,"potential bp",0.986781003431284,null,1565109.625,"n519",0.9279862623744106]
[408.909322834735,1428.75000813802,1423769.625,1152340.875,1343355.125,1025279.25,638113.125,927892.6875,1213816,1283638,1174251,1148190.25,1449476.875,1297062.25,1206448.875,1454841.375,1247386.25,16,"potential bp",0.983266042853655,null,1454841.375,"n520",0.7625370673134105]
[97.9920491401421,1429.39868977864,998859.75,1084867.125,969690.625,401724.875,268630.78125,602251.25,1166083.25,1207001.875,1042001.1875,986745.8125,1019152.5625,916613.625,838445.25,1123665,1007305.375,16,"bp|O18 isotope #1",0.984420931748011,null,1207001.875,"n521",0.9665486739626701]
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[449.853634870795,1429.66133626302,951460.1875,951140.5625,843685.5,624552.3125,412832.125,716806.8125,938145.875,1144783.875,960416,771014.4375,673912.375,716498.1875,831038.125,972988.6875,736501.3125,16,"potential bp",0.984925449041897,null,1144783.875,"n523",0.8782870923224887]
[373.87269549932,1429.33467610677,974239.25,911456.5,1003093.9375,652121.5,358870.625,850163.125,987391.9375,1131343.125,944862.8125,884378.9375,875246.5,862444,785231.25,1058208.875,860300.5,16,"potential bp|N15 isotope #1",0.983525591157641,null,1131343.125,"n524",0.886399370425132]
[234.931623034265,1429.16400553385,1099663.875,1091499.625,1113667.25,621222.875,648921.625,741856.875,1102993.125,1118918.125,1011571.875,912553.5,1024293.25,1091835.25,853804,1048145.375,905519.5,16,"potential bp",0.990542802735435,null,1118918.125,"n525",0.9334918567381865]
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[235.928960730377,1428.78801269531,710018.8125,707455.125,600664.6875,429810.6875,409524.71875,472570.625,769298.1875,896166.1875,732755.0625,647344.1875,626213.875,606299,579104.375,728899.25,593211.125,16,"potential bp|N15 isotope #1",0.981500218229332,null,896166.1875,"n527",0.9380762093978458]
[294.898459508374,1429.72267252604,782604.8125,785534.4375,776473.4375,425208.6875,343586.0625,437532.1875,704579.5625,752401.3125,691821.1875,681049.875,641501.6875,734451.3125,581644,807085.6875,652025.0625,16,"potential bp",0.98975496333451,null,807085.6875,"n528",0.9324582344082161]
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[135.980459245887,1428.9873453776,490143.84375,528898.25,511036.65625,198670.421875,213836.359375,287629,516777.90625,641322.3125,586606.8125,422896.1875,437724.21875,447398.9375,416545.09375,565561.25,417720.75,16,"potential bp",0.957944619221649,null,641322.3125,"n530",0.9812275102949792]
[295.895688018865,1430.04200846354,557052.5625,507848.40625,484032.625,262673.15625,230147.984375,337607.65625,490769.46875,487962.6875,476205.6875,468471.75,473402.71875,469828.90625,429524.8125,605436.5625,437693.96875,16,"potential bp|N15 isotope #1",0.965480959547328,null,605436.5625,"n531",0.9089697989250389]
[251.955061842114,1426.59733072916,454638.375,449560.125,476937.125,332887.34375,318512.4375,362634.09375,494060,454073.4375,495569.3125,501613.40625,505897.375,541119.3125,405458.03125,560900.0625,491918.3125,16,"potential bp",0.985803092026546,null,560900.0625,"n532",0.7854024352777721]
[249.964454435417,1425.33800455729,524810.875,464737.8125,499403,65563.015625,85796.0703125,118598.828125,304913.4375,350284.90625,275072.0625,346548.25,270535.1875,498380.53125,404062,534649.625,440623.25,16,"potential bp",0.944783082361662,null,534649.625,"n533",0.7607543070878362]
[432.842479811667,1430.31534830729,373908.59375,355322.65625,227505.21875,252322.15625,144923.65625,258502.59375,349947.09375,459893.96875,378348.75,342647.21875,332195.4375,257609.25,271858.71875,385351.25,287812.09375,16,"potential bp",0.955027672179013,null,459893.96875,"n534",0.7814077523049833]
[353.865172832792,1430.45400390625,352624.25,369266.15625,327148.46875,231184.84375,156153.828125,218995.265625,319036.0625,425876.03125,322220.3125,298750.6875,306536.25,293283.53125,302283.84375,449832.1875,300981.40625,16,"potential bp",0.962553451783269,null,449832.1875,"n535",0.8984622598543669]
[156.954333897025,1430.16533203125,333977.0625,337870.875,318467.6875,189728.828125,172786.578125,182928.8125,349517.875,415899.125,403769.875,266160.375,319873.59375,311741.59375,260372.140625,352946.9375,265563.6875,16,"potential bp",0.970490735237243,null,415899.125,"n536",0.938564945478691]
[450.853186462744,1429.67999674479,359268.59375,253333.0625,247551.734375,170076.515625,146242.328125,265393.0625,368841.375,411693.03125,297249.53125,249794.328125,216215.859375,219526.390625,248264.90625,331975.25,234521.296875,16,"potential bp",0.930135055391398,null,411693.03125,"n537",0.7856141051544888]
[551.776733789861,1430.61334635416,292002.96875,299650.5625,281892.59375,199760.25,124705.71875,243505.578125,374450.15625,385059.75,375620.15625,232557.875,241001.828125,235094.65625,202183.109375,323117.4375,214919.46875,16,"potential bp",0.96693480069808,null,385059.75,"n538",0.8258831771014205]
[78.9766533499841,1430.69466145833,301575.375,343750.5625,267041.09375,139269.484375,131913.0625,176251.765625,345224.375,373629.625,328382.4375,260766.875,224335.703125,264265.78125,288923.46875,382005.375,263376.75,16,"fragment?",0.952288387755642,null,382005.375,"n539",0.9417853674310974]
[510.819915958131,1430.08068033854,220004.96875,249743.375,292237.53125,169074.03125,142683.90625,210768.203125,376220.875,344270.84375,263106.25,222559.953125,243219.671875,245579.640625,230837.9375,277662.96875,197053.484375,16,"potential bp",0.908259881045409,null,376220.875,"n540",0.8035417687643539]
[433.839555185593,1429.95068359375,325423,264990.8125,300788.6875,151862.453125,125455.796875,186453.40625,289030.8125,358615.28125,230360.4375,196250.625,286342.1875,225327.828125,191344.96875,284749.4375,240832.3125,16,"potential bp|N15 isotope #1",0.883224992917164,null,358615.28125,"n541",0.8821391670533779]
[157.951459636124,1431.58334147135,209681.921875,213414.671875,228138.828125,116743.3515625,117120.2109375,150322.34375,269282.875,304304.96875,246351.390625,181020.265625,214761.75,200750.75,167608.6875,244820.21875,177894.5,16,"potential bp|N15 isotope #1",0.843535509461799,null,304304.96875,"n542",0.9335236868712267]
[413.831872417273,1431.24600423177,212606.859375,205643.125,192108.140625,142694.34375,82606.96875,165620.546875,230363.59375,234757.828125,194904.296875,186031.546875,150217.28125,155015.421875,166496.796875,277288.28125,199831.515625,16,"potential bp",0.875587693781379,null,277288.28125,"n543",0.8340775554405688]
[79.9739505557889,1430.33068033854,264345.03125,245450.78125,143902.5625,80511.9921875,73831.125,94881.234375,221488.34375,201769.171875,229340.734375,210774.90625,178303.109375,197187.0625,166405.421875,235813.671875,195383.75,16,"fragment?",0.955946209154675,null,264345.03125,"n544",0.8545496963351379]
[451.850396879762,1430.62268066406,227788.84375,199861.25,225004.6875,154187.75,110220.1875,200313.484375,214115.71875,233362.234375,234437.46875,177174.171875,178963.4375,204071.375,190690.109375,247114.859375,204033.203125,16,"potential bp|N15 isotope #1",0.893952016848384,null,247114.859375,"n545",0.8482976914637164]
[511.817624084702,1430.09068196614,194586.421875,198748.53125,201496.453125,128722.453125,94106.2265625,177220.09375,193414.21875,236014.796875,209769.046875,155825.171875,182446.015625,144795.125,153155.9375,233169.03125,152960.265625,16,"potential bp|N15 isotope #1",0.918200172637955,null,236014.796875,"n546",0.8422760129793019]
[374.872364157764,1430.39800618489,224449.859375,173983.265625,226151.75,116561.9375,78641.2109375,150387.078125,179617.796875,213618.09375,226134.453125,190128.1875,178507.734375,204242.609375,198461.125,217629.953125,176273.828125,16,"potential bp|S34 isotope #1",0.833538504795549,null,226151.75,"n547",0.8532234404527541]
[314.905973049372,1428.62134602864,149493.328125,174463.796875,147280.9375,109138.328125,88225.953125,138352.28125,144805.828125,184873.953125,163829.671875,134807.515625,172384.421875,162384.71875,154789.625,192860.234375,148320.875,16,"potential bp",0.867597162803726,null,192860.234375,"n548",0.8277651161496474]
[176.961611378533,1427.72399902343,159949.359375,143634.484375,137959.703125,96467.4375,93670.7109375,102136.390625,162029.390625,191963.25,174060.796875,134993.828125,115106.625,138457.203125,122329.3203125,128072.71875,96099.1953125,16,"potential bp",0.920590899473058,null,191963.25,"n549",0.7930098481673123]
[139.977755177922,1427.96400553385,149397.96875,153944.46875,115747.703125,77889.0234375,48509.89453125,46237.58203125,167227.484375,147814.8125,144212.640625,131323.3125,116359.671875,129109.34375,135984.203125,154148.421875,108812.75,16,"CO2",0.858258750906062,null,167227.484375,"n550",0.8801084435025204]
[282.255903103664,1426.95067545572,115974.5,106348.203125,133682.28125,65988.3828125,49823.76171875,49335.37109375,120619.6015625,110804.515625,96050.046875,115120.5625,112161.4921875,98967.5234375,106764.9140625,116587.703125,81043.125,16,"potential bp",0.897878888282505,null,133682.28125,"n551",0.8180680596722346]
[188.116078766889,734.194249471028,{"v":55543584,"d":"5.55E+07"},{"v":93942360,"d":"9.39E+07"},{"v":78618504,"d":"7.86E+07"},0,0,0,14993.294921875,13214.84765625,6586.77099609375,{"v":96982408,"d":"9.70E+07"},{"v":109714080,"d":"1.10E+08"},{"v":115286952,"d":"1.15E+08"},{"v":70681664,"d":"7.07E+07"},{"v":79493400,"d":"7.95E+07"},{"v":52551676,"d":"5.26E+07"},17,"bp",0.958475345480914,1,115286952,"n552",1.0000000000000002,"188:100_146:28_295:27_89:18_189:9"]
[146.069108974721,736.499745686849,{"v":14851245,"d":"1.49E+07"},{"v":20266682,"d":"2.03E+07"},{"v":19004490,"d":"1.90E+07"},0,0,0,8478.9658203125,13705.634765625,7671.00927734375,{"v":32443998,"d":"3.24E+07"},{"v":25302470,"d":"2.53E+07"},{"v":25556612,"d":"2.56E+07"},{"v":15063290,"d":"1.51E+07"},{"v":15378633,"d":"1.54E+07"},{"v":15750494,"d":"1.58E+07"},17,"propylation",0.971576309215349,null,32443998,"n553",0.9650666485356604]
[295.090436964719,737.141438802083,{"v":27979728,"d":"2.80E+07"},{"v":24907832,"d":"2.49E+07"},{"v":25787554,"d":"2.58E+07"},0,0,0,0,0,0,{"v":22669416,"d":"2.27E+07"},{"v":21247140,"d":"2.12E+07"},{"v":21809430,"d":"2.18E+07"},{"v":18411382,"d":"1.84E+07"},{"v":19164974,"d":"1.92E+07"},{"v":30647270,"d":"3.06E+07"},17,"potential bp",0.953769360720299,null,30647270,"n554",0.8523141557517495]
[89.0476084388153,735.073795572916,{"v":16860654,"d":"1.69E+07"},{"v":20590956,"d":"2.06E+07"},{"v":17191042,"d":"1.72E+07"},4457.1640625,4951.19384765625,3613.52392578125,299575.34375,262945.0625,241280.671875,9039510,{"v":14738838,"d":"1.47E+07"},{"v":20256268,"d":"2.03E+07"},{"v":12925663,"d":"1.29E+07"},{"v":17034434,"d":"1.70E+07"},{"v":18452428,"d":"1.85E+07"},17,"fragment?",0.967385839852427,null,20590956,"n555",0.878867618933922]
[189.119402768363,734.66855875651,5123122.5,8095148,6756815,0,0,0,0,0,0,8596644,9326124,{"v":10229621,"d":"1.02E+07"},6176149.5,6865523,4864313,17,"bp|C13 isotope #1",0.952106389187088,null,10229621,"n556",0.9993670154773017]
[146.021522513422,732.195133463541,2157659,1632645.875,1337893.125,9428.546875,5735.12060546875,10829.20703125,15799.6728515625,13686.6630859375,14430.8076171875,1410124.75,4860412,4298761,980050.75,1026256.125,2603798.75,17,"fragment?",0.971939622665311,null,4860412,"n557",0.8093135799858789]
[376.232288408204,734.256774902343,850733.5,2592118,2446213.25,0,0,0,0,0,0,3318074.5,4303526,3762766.25,1842048.5,1877687.375,486627.09375,17,"2-mer",0.87509851931444,null,4303526,"n558",0.9493801304152611]
[296.093701697792,737.278442382812,2707496.25,3143116.5,2586891.25,0,0,0,0,0,0,2272988.5,2370228,2760847.25,1846433.375,1992251.125,3113672,17,"potential bp|C13 isotope #1",0.956183537170133,null,3143116.5,"n559",0.8910144660497054]
[168.051033364874,736.042331271701,989997.625,1982925.375,2000886.5,0,0,0,0,0,0,2575501.75,1806145.25,2979394,1569885.625,1755541.625,1049803.375,17,"fragment?",0.960164201458086,null,2979394,"n560",0.9710862127044313]
[102.031615699418,732.97266438802,2061398.5,1881335.75,1924758.875,37164.31640625,33508.1796875,31740.806640625,415240.6875,311371.15625,279988.875,1354300.25,2480200.5,2586242.5,1691368.5,1874296.625,2285548,17,"fragment?",0.878201746925606,null,2586242.5,"n561",0.9068075993045002]
[128.058565647483,736.158335367838,2062459.125,2499488.5,2207083.75,0,0,0,32933.1015625,29439.080078125,30829.001953125,2263904.25,1814364.75,2394700.25,1834023.25,2285248.25,2268549.75,17,"IsoProp",0.965229015512708,null,2499488.5,"n562",0.9266882637237298]
[216.122280470151,732.468553331163,1185572.875,1095191.875,1228596.875,0,0,0,0,0,0,1334139.75,1753316.5,1973315.625,834091.125,876315,1134389.25,17,"potential bp",0.961370536314784,null,1973315.625,"n563",0.9572837936362987]
[147.072474083668,735.21745469835,857149.875,1204893.625,1190707.125,0,0,0,0,0,0,1910447.75,1339977.125,1294292.25,911429.5625,801531.3125,851246,17,"propylation|C13 isotope #1",0.948038696519169,null,1910447.75,"n564",0.9488425673002926]
[210.098033487977,734.668443467882,611758,1444825.125,1260280.625,0,0,0,0,0,0,1182790,1133299.375,1558421.25,965337.8125,1431730.5,680252,17,"2M+Na",0.938995843344371,null,1558421.25,"n565",0.967621857778148]
[272.098398518723,734.668443467882,468328.1875,1063092.125,721645.125,0,0,0,0,0,0,838359.4375,956166.0625,1275722.75,644908.75,959411.5625,476848.46875,17,"potential bp",0.946171617330499,null,1275722.75,"n566",0.9813836319433739]
[160.084769525197,734.936922513521,601143.4375,1054908.25,741165.4375,0,4098.47412109375,0,21772.8125,19489.251953125,21508.140625,544709.875,627441.625,796659.875,739156.0625,755682.875,757685.4375,17,"natural alkane chains",0.919202599461874,null,1054908.25,"n567",0.9014438175329805]
[334.185424852958,735.063499450683,157896.171875,398493.28125,439173.9375,0,0,0,0,0,0,984894.25,744275.5625,591690.1875,320212.25,322328.84375,0,17,"potential bp",0.830620880302383,null,984894.25,"n568",0.8663643264714076]
[228.108641792615,735.354668511284,326772.125,790497.25,531124.875,0,0,0,0,0,0,569629.8125,626141.9375,873141.125,417188.09375,653474,353785.75,17,"potential bp",0.912521502341392,null,873141.125,"n569",0.9747851079290422]
[90.0509785405135,735.307250976562,502393.15625,687877.625,657081.9375,0,0,0,20305.73046875,14689.1640625,15169.64453125,359135.46875,480879.59375,737596.1875,514771.09375,583777.4375,644666.875,17,"fragment?|C13 isotope #1",0.92791196073923,null,737596.1875,"n570",0.8927721493931748]
[965.456274431049,732.746893988715,686124.625,725208.4375,680262.0625,0,0,0,0,0,0,633366.625,561300.875,681741,556585.625,586495.625,699029.3125,17,"potential bp",0.938668735279957,null,725208.4375,"n571",0.9109290685263917]
[477.054858840109,735.492987738715,405739.46875,427610.90625,482642.625,0,0,0,0,0,0,408952.84375,526201.8125,666029.375,242108.984375,286961.71875,355450.09375,17,"potential bp",0.921467228142899,null,666029.375,"n572",0.9513538773706703]
[343.135557838093,732.335110134548,302149.25,452887.875,416981.84375,0,0,0,0,0,0,492351.5,407245.5625,630455.375,215689.015625,434994.75,317100.03125,17,"potential bp",0.904162679735522,null,630455.375,"n573",0.9673657473620457]
[536.091695541574,731.093227810329,434102.6875,622374.875,469682.90625,0,0,0,0,0,0,330433.5,353084.65625,445954.25,255046.8125,281493.25,409040.84375,17,"potential bp",0.859411789186047,null,622374.875,"n574",0.8756118955509938]
[144.126195234628,734.531439887152,291686.46875,396088.0625,424333.28125,0,0,0,0,0,0,409116.84375,479818.15625,605772.375,362361.375,460674.34375,227248.78125,17,"CO2",0.914648708463443,null,605772.375,"n575",0.9844859598194989]
[155.069487737957,739.323994954427,273689.96875,398515,363946.21875,5785.83203125,10707.689453125,4791.6494140625,9151.8916015625,6823.1787109375,6103.82080078125,238922.796875,244346.75,296714.59375,454920.0625,555619.25,303814.71875,17,"fragment?",0.893992435912835,null,555619.25,"n576",0.8095458245043272]
[297.094872565789,737.142333984375,457054.78125,537014.625,461315.375,0,0,0,0,0,0,376392.40625,398338.25,447981.09375,349927.3125,354580.875,445847.1875,17,"potential bp|O18 isotope #1",0.848194642031017,null,537014.625,"n577",0.9101554714780266]
[428.200467267952,735.0451398577,0,496840.71875,386307.75,0,0,0,0,0,0,310527.1875,320500.9375,479888.28125,526783.125,408610.75,0,17,"potential bp",0.826811310761273,null,526783.125,"n578",0.8441862866102648]
[250.090460553702,734.669772677951,126369.859375,376785.34375,323632.625,0,0,0,0,0,0,265593.53125,221699.78125,525532,313531.34375,460474.8125,128900.6484375,17,"potential bp",0.826133527348514,null,525532,"n579",0.8963911646463764]
[230.051424207414,735.766554090711,222234.390625,312478.0625,291944.5625,0,0,0,0,0,0,464876.125,330319,406037.5625,272409.4375,395234.34375,298734.0625,17,"potential bp",0.921932963853006,null,464876.125,"n580",0.957259872266563]
[131.069490353392,732.605997721354,406089.75,442585.4375,397462.375,0,0,0,0,0,0,345535.375,309907.3125,354776.34375,295467.15625,350514.90625,413949.4375,17,"fragment?",0.885551062162473,null,442585.4375,"n581",0.8864496895334939]
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[666.128723398555,642.855556911892,1874579,1455510.375,1765265.25,0,0,0,0,0,0,1029614.9375,655440.75,1742307,677826.6875,586883.25,1383364.625,21,"potential bp|C13 isotope #1",0.969267837524932,null,1874579,"n658",0.8798033559445174]
[332.562659750484,642.43910047743,1824832.5,1365226.125,1644028.875,0,0,0,0,0,0,930216.9375,644052.875,1550108.125,668922,569416.75,1181947.375,21,"potential bp",0.971651284448084,null,1824832.5,"n659",0.8826475751064635]
[361.130420380895,641.480895996093,1218202.875,1115880.375,1146373.125,0,0,0,0,0,0,813478.75,478395.96875,1156761.125,514541.5,679012.875,1304880.625,21,"hexose|C13 isotope #1",0.958755319062375,null,1304880.625,"n660",0.9280990223917864]
[182.067509667886,641.618998209635,1045680.875,1062972.625,1213034.375,0,0,0,0,0,0,858085.6875,756153.9375,912711.75,882699.875,973468.375,1206013.25,21,"bp|O18 isotope #1",0.975395867360086,null,1213034.375,"n661",0.9901765521275461]
[151.046816598753,642.029554578993,457635.875,662712.3125,327635.34375,0,0,0,0,0,0,435615.84375,412977.46875,692237.625,516855.0625,553933.875,979799.8125,21,"fragment?",0.926148506470002,null,979799.8125,"n662",0.9049961858965718]
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[243.122035620686,639.133110894097,653094.4375,700566.8125,756200.8125,0,0,0,0,0,0,647750.8125,556452.125,662707.8125,545740.6875,695565.8125,673711.1875,21,"potential bp",0.965737755136448,null,756200.8125,"n664",0.9934438090613539]
[137.040491250637,642.024102105034,696767.5625,739203.9375,574586.5625,0,0,0,0,0,0,535311,486090.3125,666596.3125,510771.96875,604284.25,656260.3125,21,"fragment?|C13 isotope #1",0.968408547820512,null,739203.9375,"n665",0.9914641074408147]
[480.178658540583,646.026333279079,559602.875,544034.0625,515032.5,0,0,0,0,0,0,420616.15625,411110.9375,596876.875,301121.21875,450245.875,497729.40625,21,"potential bp|C13 isotope #1",0.966504239974978,null,596876.875,"n666",0.9720531301192572]
[181.040923055973,641.913286481584,499039.4375,493864.625,530054.5625,5115.853515625,4271.64404296875,4607.30322265625,4518.8173828125,0,4157.06494140625,411201.03125,389629.15625,518726.6875,380952.4375,472934.09375,496541.25,21,"potential bp",0.958281831890084,null,530054.5625,"n667",0.9929589724647001]
[333.064294896368,642.027452256944,409471.28125,344260.96875,497623.40625,0,0,0,0,0,0,314716.25,136656.890625,330396.4375,154634.8125,146317.671875,270097.25,21,"potential bp",0.934401990972681,null,497623.40625,"n668",0.8666412927696204]
[667.130637324508,642.580783420138,432215.40625,380513.65625,372201.3125,0,0,0,0,0,0,240595.296875,172289.921875,455625.75,166400.609375,124944.671875,320842.53125,21,"potential bp|C13 isotope #2",0.932298040771723,null,455625.75,"n669",0.8747949710035023]
[202.045279639841,642.443657769097,308388.3125,415499.96875,266813.1875,0,0,0,0,0,0,259954.71875,208682.640625,235327.921875,285148.78125,346968.625,344412.65625,21,"2M+Na",0.938750947726153,null,415499.96875,"n670",0.9780324336534417]
[199.095750325862,642.580783420138,351560.53125,351241.71875,311535.46875,0,0,0,0,0,0,282543.875,270978.96875,328965.75,272733.46875,385194.6875,356943.875,21,"potential bp",0.943778810312308,null,385194.6875,"n671",0.9948062703362998]
[687.10780800361,643.955451117621,290041.28125,258439.875,330469.65625,0,0,0,0,0,0,227259.484375,116559.3828125,321193.78125,137736.71875,155972.0625,237273.125,21,"potential bp",0.89982360481505,null,330469.65625,"n672",0.916208914407712]
[185.068848593911,637.285335286458,277449.75,271438.75,280855.84375,10273.2919921875,10143.3388671875,7597.33154296875,18794.796875,16116.3896484375,15507.958984375,221968.59375,195734.109375,284230.15625,197886.546875,290404.75,258461,21,"potential bp",0.912859164441402,null,290404.75,"n673",0.9906592927806923]
[362.131652958296,641.335435655382,255175.828125,279329.65625,265523.40625,0,0,0,0,0,0,160141.40625,87744.7734375,221922.671875,124044.953125,110182.734375,261517.734375,21,"hexose|O18 isotope #1",0.923819694884701,null,279329.65625,"n674",0.9089353599973378]
[190.047710394563,643.490534855769,219444.078125,215988.421875,208168.5625,5258.23828125,4354.974609375,4503.646484375,0,0,4235.27880859375,180877.625,204609.3125,233958.09375,219459.25,196230.828125,200234.296875,21,"potential bp",0.939446741975768,null,233958.09375,"n675",0.9855724540198999]
[231.074317842142,647.676662868923,215168.515625,205332.515625,204720.09375,0,0,0,0,0,0,138905.09375,130759.0390625,223008.515625,120771.359375,143374.390625,178063.125,21,"potential bp",0.864841840630982,null,223008.515625,"n676",0.9637859281255694]
[268.11717750795,640.511664496527,190386.25,182095.046875,221277.984375,0,0,0,0,0,0,130292.53125,117108.5,155375.109375,133502.109375,174734.0625,198699.390625,21,"potential bp",0.890653538547664,null,221277.984375,"n677",0.9814807093828573]
[481.180380772369,645.472005208333,171040.796875,123992.1796875,89345.4609375,0,0,0,0,0,0,86639.03125,76965.6953125,138262.234375,90292.6484375,90184.1171875,120852.7265625,21,"potential bp|O18 isotope #1",0.801326058832374,null,171040.796875,"n678",0.9416592683757534]
[368.112639504188,642.442999945746,118708.4453125,132193.84375,164881.8125,0,0,0,0,0,0,90575.5703125,67172.90625,121154.984375,67225.9296875,93911.5546875,144842.375,21,"potential bp",0.864703140397367,null,164881.8125,"n679",0.9436079088982144]
[285.061238810597,639.545328776041,164473.90625,133610.109375,131985.234375,0,0,0,0,0,0,137608.203125,62578.19921875,117715.2890625,127988.59375,129929.2421875,117999.2421875,21,"potential bp",0.873148911319975,null,164473.90625,"n680",0.972584595643685]
[201.063888577054,645.472330729166,140933.265625,160368.65625,126756.9765625,0,0,0,0,0,0,89604.4140625,97784.6484375,110663.3828125,96345.296875,152562.03125,154961.234375,21,"potential bp",0.843427621670493,null,160368.65625,"n681",0.9798284242753459]
[181.085186398018,646.438774956597,113042.4140625,151822.171875,120951.890625,0,0,0,0,0,0,121604.0625,88005.171875,125599.2890625,89017.78125,123459.7265625,132273.3125,21,"potential bp",0.872796178367582,null,151822.171875,"n682",0.9848479770045429]
[112.027270168912,499.910933430989,{"v":77971160,"d":"7.80E+07"},{"v":87186104,"d":"8.72E+07"},{"v":90561024,"d":"9.06E+07"},22447.20703125,20641.75390625,17072.25390625,166885.015625,150150.234375,130175.9765625,{"v":31822966,"d":"3.18E+07"},{"v":15250177,"d":"1.53E+07"},{"v":28910956,"d":"2.89E+07"},{"v":61620856,"d":"6.16E+07"},{"v":75835656,"d":"7.58E+07"},{"v":68309704,"d":"6.83E+07"},22,"bp",0.978404417278562,1,90561024,"n683",1,"112:100"]
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[113.030632884765,500.457633278586,3418788,3653750.75,3960206.5,0,0,0,8097.619140625,0,5188.19677734375,1402102.875,651077.6875,1266127,2626420.5,3418761.25,3163489.75,22,"bp|C13 isotope #1",0.973063525338116,null,3960206.5,"n685",0.999009574400922]
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[245.137572820087,497.103329128689,702563.625,1870862.25,1579899.75,0,0,0,0,0,0,1331378,1248479.875,1863502.875,1515896.875,1684228,1916102.125,22,"potential bp",0.95514429428023,null,1916102.125,"n688",0.7917560637269392]
[228.147595076734,499.394446478949,1080172,1074012.5,1285982.625,0,0,0,0,0,0,714194.125,615604.3125,987734.375,832901.6875,1033554.75,1010244.3125,22,"potential bp",0.985606688368034,null,1285982.625,"n689",0.9294006103912883]
[125.047666385064,496.810398356119,948814.5625,1127539.25,1107606.5,6319.8564453125,5622.63330078125,4886.92529296875,63856.890625,59690.65234375,46683.15625,435814.625,544917.3125,785843.375,532773,887137.5,768829.25,22,"potential bp",0.976370511458251,null,1127539.25,"n690",0.9365965442316161]
[113.024356157285,499.649773491753,613227.5,693982.75,740745.25,0,0,0,0,0,0,251499.6875,142987.375,221106.359375,416933.90625,509351.59375,551810.9375,22,"bp|N15 isotope #1",0.973431167368578,null,740745.25,"n691",0.9943332343573507]
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[145.073930261936,504.729925973074,293469.875,281892.59375,267897.9375,3872.7099609375,3937.9306640625,0,40790.27734375,37911.97265625,30707.966796875,232086.640625,188552.453125,238515.609375,201587.34375,109735.0859375,212748.4375,22,"potential bp",0.925169616503069,null,293469.875,"n697",0.8126259040215379]
[202.05908388071,498.975887722439,188884.46875,257077.71875,274532.65625,0,0,0,0,0,0,81253.046875,74628.5078125,86862.390625,236783.78125,227279.84375,233350.90625,22,"potential bp",0.924464155864657,null,274532.65625,"n698",0.98142191178665]
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[183.061450910957,496.532107883029,152778.15625,138896.40625,141630.5,0,0,0,0,0,0,76187.46875,92132.0546875,241063.59375,122104.203125,138310.140625,116811.4609375,22,"potential bp",0.885880043078663,null,241063.59375,"n700",0.752362986219689]
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[209.068931133556,497.963439941406,189665.53125,204694.5625,184786.28125,0,0,0,0,0,0,155182.671875,147512.9375,236078.53125,165286.828125,190306.578125,170034.796875,22,"potential bp",0.907614803958384,null,236078.53125,"n702",0.8338917887259182]
[164.068516916854,498.931666056315,193234.109375,170000.9375,163348.09375,0,0,0,19564.376953125,15637.7021484375,8306.91015625,150028.53125,121516.90625,161908.703125,145879.453125,172582.765625,190301.296875,22,"potential bp",0.838841829582647,null,193234.109375,"n703",0.8841268606268171]
[200.960136039055,498.237891303168,150137.015625,168461.296875,129255.0234375,0,0,0,0,0,0,61760.57421875,53713.39453125,55023.625,115659.4140625,86965.3203125,97060.875,22,"potential bp",0.87799655775987,null,168461.296875,"n704",0.9585800447503383]
[186.05283677145,497.818069458007,117872.2890625,114627.53125,156205.421875,10644.7197265625,9892.6494140625,10674.9814453125,17142.6484375,15801.1845703125,15883.859375,0,18386.708984375,24785.033203125,104292.4765625,120257.4609375,96482.703125,22,"potential bp",0.800461046186078,null,156205.421875,"n705",0.945613549450867]
[178.084192173933,493.957997639973,153918.4375,133480.109375,145649.515625,0,0,0,0,0,0,62156.52734375,49161.84375,96652.28125,116520.515625,132263.515625,115354.96875,22,"potential bp",0.879299321852298,null,153918.4375,"n706",0.970851157054082]
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[229.150986488465,496.976888020833,145408.125,140402.9375,136543.75,0,0,0,0,0,0,81294.8515625,87809.65625,133292.53125,101179,125337.5625,129991.09375,22,"potential bp|C13 isotope #1",0.838470446411521,null,145408.125,"n708",0.9051937366416954]
[494.22276933944,497.508887396918,128335.0625,123392.2421875,136362.65625,0,0,0,0,0,0,94438.2578125,65530.9453125,115302.90625,85911.390625,119509.390625,134979.46875,22,"potential bp",0.843849353434429,null,136362.65625,"n709",0.9166859314040481]
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[230.163091018185,397.643222384982,361429.78125,437179.71875,475529.6875,0,0,0,0,0,0,285283.53125,446089.5625,272648.25,413911.40625,510731.90625,648617.375,23,"potential bp",0.919726361307868,null,648617.375,"n725",0.9892465051477695]
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[221.072304113435,392.770663791232,317706,280403.90625,295010.15625,0,0,0,0,0,0,152971.875,194066.9375,252334.109375,315551.3125,398812.40625,431990.5625,23,"potential bp",0.89854970254873,null,431990.5625,"n728",0.9759060249958965]
[150.035066778016,392.020334879557,160229.625,220541.828125,235220.421875,0,0,0,0,0,0,97973.2578125,94746.2109375,231006.59375,191719.046875,270938.65625,411042.96875,23,"2M+ACN+H",0.909227587912293,null,411042.96875,"n729",0.9407683041385377]
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[213.043732317258,395.917555067274,112726.9765625,151600.859375,151299.34375,0,0,0,0,0,0,126942.0078125,135928.453125,111607.8203125,187345.96875,274395.21875,161525.703125,23,"2M+Na",0.904039665316371,null,274395.21875,"n731",0.9184282359930609]
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[190.103620078785,399.795328776041,164115.890625,161917.9375,164243.21875,0,0,0,0,0,0,107738.765625,134450.421875,130432.21875,144449.328125,189098.140625,176090.8125,23,"fragment?",0.889436411759751,null,189098.140625,"n733",0.9524480291979993]
[248.083148603803,396.63778008355,114656.8203125,146076.671875,131040.3359375,0,0,0,0,0,0,104331.4140625,85525.1953125,96376.109375,132243.78125,156408.65625,174106.96875,23,"glycine (-H2O)",0.843895936169157,null,174106.96875,"n734",0.9623879509322433]
[229.114573747813,397.816999647352,118932.625,132222.875,107582.7578125,0,0,0,0,0,0,68783.234375,80448.7421875,99863.96875,134192.28125,165539.1875,165675.609375,23,"potential bp|C13 isotope #1",0.869418113511999,null,165675.609375,"n735",0.9691779343060581]
[179.079407351243,609.659255981445,{"v":80234296,"d":"8.02E+07"},{"v":82520096,"d":"8.25E+07"},{"v":79961664,"d":"8.00E+07"},0,0,0,43572.19921875,27747.853515625,34679.23828125,{"v":66768168,"d":"6.68E+07"},{"v":64893508,"d":"6.49E+07"},{"v":76346048,"d":"7.63E+07"},{"v":68290232,"d":"6.83E+07"},{"v":81048544,"d":"8.10E+07"},{"v":75892624,"d":"7.59E+07"},24,"bp",0.983545494300141,1,82520096,"n736",1,"179:100_117:77_163:16_190:12_133:11_120:9_180:7_186:6"]
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[163.084485079373,609.735439724392,8008408,8652207,8918658,0,0,0,0,0,0,8236451,7972570.5,{"v":13420863,"d":"1.34E+07"},8527974,8646101,9273542,24,"161.07+H2",0.978517386627469,null,13420863,"n738",0.9614028325025273]
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[133.037499104073,608.425329589843,8952463,9000292,9378765,8589.771484375,5420.41064453125,10230.8837890625,26415.515625,22161.5546875,23536.1953125,8028585.5,6983112,8918111,7611623.5,9086346,8119650.5,24,"fragment?",0.963809534949277,null,9378765,"n740",0.9982971729745704]
[120.042219047819,610.677608235677,5531847.5,6117017.5,5978348,19978.26953125,26452.712890625,26688.6953125,318607.90625,249356.546875,207601.390625,3790562.25,3674287.75,4659593,5814503.5,7028431.5,5468941.5,24,"fragment?",0.962346539656188,null,7028431.5,"n741",0.9752635660863248]
[180.082673844786,610.009670681423,5600014.5,5375424,5540008.5,0,0,0,0,0,0,4524390,4175684.5,4955651,4149330.75,5508766,5525022,24,"bp|C13 isotope #1",0.972200351696963,null,5600014.5,"n742",0.9971183768350018]
[186.100425706249,608.392333984375,4525414,4393176.5,4775450.5,0,0,0,8654.6669921875,6731.77685546875,6549.09375,4082298,3516588.75,4034928,3882396.25,4756242,3672067.5,24,"potential bp",0.959897449927572,null,4775450.5,"n743",0.9944871715777948]
[118.082324470948,609.865594482421,3511492,3706717.25,3216662.75,0,0,0,6981.97119140625,0,0,2560709.75,2702746.5,3175101.75,2791978.25,3169835.25,3309366.25,24,"fragment?|C13 isotope #1",0.976317408202171,null,3706717.25,"n744",0.9968323293707537]
[135.089536657958,609.187330457899,3060153.5,3171451.75,3165668.75,0,0,0,0,0,0,2266530.75,2184280.75,2410311.75,2369946,2769578.75,2757648.5,24,"CO2",0.97256921243337,null,3171451.75,"n745",0.9937828887729908]
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[530.316512634595,609.872768825954,1739097.875,1453639.75,1712067.5,0,0,0,0,0,0,1123278,1298886.875,1337103.875,1110667.375,1640953.75,1436973.875,24,"potential bp",0.93407022220498,null,1739097.875,"n748",0.9884310046087715]
[129.079008860661,609.489252726236,1404493.625,1519846.25,1465047.125,0,0,0,54605.0390625,45471.75390625,40263.87109375,1298083.625,1076592.625,1377970.25,1089829.125,1436130.25,1509724.875,24,"fragment?",0.972750185527861,null,1519846.25,"n749",0.9950106872693085]
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[764.475580209978,609.598456488715,1409669.875,1454073.875,1281729.625,0,0,0,0,0,0,1069465,714555.8125,1143262.125,963122.1875,1455896,1235067.125,24,"potential bp",0.928684451690687,null,1455896,"n751",0.9832879087319979]
[163.048044730203,606.99176703559,1116991.25,1169425.375,1013920.3125,0,0,0,0,0,0,1087296.625,917274.4375,1261382.875,1144190.375,1023503.9375,947487.8125,24,"fragment?",0.950265619593499,null,1261382.875,"n752",0.9847316078947789]
[296.158352945811,609.048787434895,1210666.875,1204229.5,1235551.875,0,0,0,0,0,0,931862,831727.8125,1254244.5,1064791.125,1076858.125,1211280.5,24,"potential bp",0.94138566548289,null,1254244.5,"n753",0.9930487836740721]
[278.093576042389,608.227206759982,1047459.125,1147499.875,938008.5,0,0,0,0,0,0,891223.4375,967700.25,1183208.25,886863.1875,1096050.375,1234452,24,"potential bp",0.955448153769963,null,1234452,"n754",0.9885603518456882]
[246.121577389862,610.832329644097,926841.4375,942504.25,1152348.125,0,0,0,0,0,0,330420.90625,387242.9375,472211.0625,786303.75,946072.3125,880746.375,24,"potential bp",0.880828319058892,null,1152348.125,"n755",0.9124499469287567]
[248.173559816248,608.499776204427,899400.75,976888.5625,1034841.625,0,0,0,0,0,0,233882.4375,241023.6875,465689.4375,1043345.125,1050949.125,932823.125,24,"potential bp",0.950152047820171,null,1050949.125,"n756",0.8712965927697655]
[647.396071863423,609.735778808593,907151.4375,1017310.125,848396.25,0,0,0,0,0,0,657222.0625,654969.3125,736208.4375,697344.9375,904788.3125,909151.6875,24,"potential bp",0.913166889299873,null,1017310.125,"n757",0.9917356045320568]
[181.08343854765,609.872768825954,878994.5625,909745.375,978084.6875,0,0,0,0,0,0,702423.8125,765804,732742.375,769366.875,837330.75,808885.3125,24,"bp|O18 isotope #1",0.950473256700335,null,978084.6875,"n758",0.9942556695353086]
[191.098764855841,607.95221625434,696881,745956.4375,836137.0625,0,0,0,0,0,0,717336.4375,597081.75,744229.0625,686280.875,663198.5,717815.8125,24,"potential bp|C13 isotope #1",0.949803016866233,null,836137.0625,"n759",0.991406470992781]
[237.983841506805,610.832329644097,587619.5,514601.5625,587567.875,0,0,0,0,0,0,474833.96875,488238.0625,555405.8125,687913.625,805678.75,626407.375,24,"potential bp",0.896343892011772,null,805678.75,"n760",0.9704410165048245]
[123.983054259662,611.382727050781,488265.21875,772902.375,725102.25,5571.9560546875,10276.95703125,8688.39453125,5942.513671875,6572.87060546875,5633.94091796875,441481.5625,392085.3125,488747.875,397582.96875,474439.0625,611273.9375,24,"fragment?",0.900095587994261,null,772902.375,"n761",0.9562440708985186]
[164.087834030231,610.967895507812,542353.8125,598933.375,573820.125,0,0,0,0,0,0,606177.5625,515690.1875,760999.125,578014.6875,658931.375,553037.1875,24,"161.07+H2|C13 isotope #1",0.944220068540788,null,760999.125,"n762",0.981265244632301]
[176.079712321725,603.686550564236,546196.4375,649626.3125,667755.25,0,0,0,0,0,0,396291.71875,426830.1875,514265.5625,557666,599921.6875,692575.625,24,"fragment?",0.85603724806577,null,692575.625,"n763",0.981856671928834]
[190.059075876297,608.225111219618,586033.125,626798.875,571514.375,0,0,0,0,0,0,482582,428227.5,542328.125,549192.8125,624738.0625,453650.6875,24,"potential bp",0.940448886058061,null,626798.875,"n764",0.9924998900488324]
[882.557691831354,609.872002495659,626166.9375,595606.875,550234.0625,0,0,0,0,0,0,367985.5,341380.40625,390444.25,358541.84375,584156.9375,549064.0625,24,"potential bp|C13 isotope #1",0.855431687632337,null,626166.9375,"n765",0.9731001814572648]
[208.058350383098,604.503704833984,424224.375,473499.65625,612642.4375,5884.43310546875,0,0,0,0,0,242174.859375,193555.984375,310095.75,396100.8125,561101.3125,342599.21875,24,"potential bp",0.95243024262037,null,612642.4375,"n766",0.9254903364811289]
[765.478888534139,610.009107801649,543481.0625,492260.6875,556051.5625,0,0,0,0,0,0,335574.875,277072.21875,384176.15625,403730.3125,520694.75,601590.5625,24,"potential bp|C13 isotope #1",0.813039488190328,null,601590.5625,"n767",0.9681180981079748]
[103.026891847562,607.986730957031,535199.4375,511285.65625,550180.625,11925.9521484375,6284.98291015625,6728.61572265625,20332.548828125,17936.42578125,17098.470703125,500178.0625,336127.0625,458479.5625,436814.71875,529051.625,498857.375,24,"fragment?",0.940650852834586,null,550180.625,"n768",0.9908440724489199]
[183.056648892077,610.009548611111,349138.21875,376883.9375,397292.0625,0,0,0,0,0,0,281266.65625,288661.25,491872.15625,292995.0625,374899.5,426553.6875,24,"potential bp",0.894319631639289,null,491872.15625,"n769",0.9758445043462917]
[531.319825835187,609.734992133246,471674.0625,387106.40625,352440.6875,0,0,0,0,0,0,309437.125,323263.71875,348673.34375,272191.46875,342682.125,419051.03125,24,"potential bp|C13 isotope #1",0.880318196370059,null,471674.0625,"n770",0.9821923232045463]
[217.058644900041,606.161994086371,423754.40625,437451.28125,426658.4375,0,0,0,0,0,0,355421.8125,242415.890625,284604.4375,224385.5,397835.96875,402120.78125,24,"potential bp",0.923164406842105,null,437451.28125,"n771",0.9703286184963468]
[187.103855923903,609.460774739583,379070.75,383492.625,428374.46875,0,0,0,0,0,0,428773.5625,341830.625,417846.375,380919.15625,407378.03125,419469.5,24,"potential bp|C13 isotope #1",0.921648249868869,null,428773.5625,"n772",0.9896549669498398]
[245.056826126182,609.598442925347,381862.8125,396007.59375,378134.03125,0,0,0,0,0,0,387635.125,340118.65625,296995,300351.15625,353620.46875,380327.09375,24,"potential bp",0.905908296380784,null,396007.59375,"n773",0.9869152284283287]
[177.100151453367,610.55810546875,264215.25,343682.625,361842.875,0,0,0,0,0,0,294205.09375,237057.328125,353178.78125,265766.0625,322238.28125,313591.90625,24,"fragment?",0.902958961395651,null,361842.875,"n774",0.9878320131668169]
[274.116541383791,608.087775336371,209216.453125,357093.75,179070.03125,0,0,0,0,0,0,195527.578125,149892.609375,187725.78125,183495.140625,219117.65625,223187.140625,24,"potential bp",0.878543238130114,null,357093.75,"n775",0.9454815504916796]
[207.074305333502,606.303887261284,217968.625,281704.1875,230088.90625,0,0,0,0,0,0,163562.828125,180806.328125,281332.09375,214927.125,196661.6875,229467.65625,24,"carbon monoxide",0.843402470559975,null,281704.1875,"n776",0.9781176013097516]
[117.078944559334,655.792284284319,{"v":69156464,"d":"6.92E+07"},{"v":80940880,"d":"8.09E+07"},{"v":78355168,"d":"7.84E+07"},0,3670.84301757812,3965.95629882812,66933.625,55600.34375,50199.92578125,{"v":46438452,"d":"4.64E+07"},{"v":42153024,"d":"4.22E+07"},{"v":61944568,"d":"6.19E+07"},{"v":61060264,"d":"6.11E+07"},{"v":72416192,"d":"7.24E+07"},{"v":75793432,"d":"7.58E+07"},25,"bp",0.978143525078362,1,80940880,"n777",1,"117:100_347:51_129:30_161:19_203:13_177:9_118:6"]
[347.063146230693,656.509107801649,{"v":29313096,"d":"2.93E+07"},{"v":31659032,"d":"3.17E+07"},{"v":29245864,"d":"2.92E+07"},0,0,0,0,0,0,{"v":25006548,"d":"2.50E+07"},{"v":30542976,"d":"3.05E+07"},{"v":41234456,"d":"4.12E+07"},{"v":26023556,"d":"2.60E+07"},{"v":29464078,"d":"2.95E+07"},{"v":31710784,"d":"3.17E+07"},25,"potential bp",0.977237074367059,null,41234456,"n778",0.9419261893310296]
[129.078985013603,656.109827677408,{"v":18776864,"d":"1.88E+07"},{"v":24390582,"d":"2.44E+07"},{"v":20125012,"d":"2.01E+07"},0,0,0,58401.13671875,37374.359375,36008.0078125,{"v":16245014,"d":"1.62E+07"},{"v":14145154,"d":"1.41E+07"},{"v":20022850,"d":"2.00E+07"},{"v":15061016,"d":"1.51E+07"},{"v":18202494,"d":"1.82E+07"},{"v":20634784,"d":"2.06E+07"},25,"potential bp",0.984302434438266,null,24390582,"n779",0.9856558109654636]
[161.068818096787,660.864664713541,{"v":12323155,"d":"1.23E+07"},{"v":12597108,"d":"1.26E+07"},{"v":13070379,"d":"1.31E+07"},0,0,0,32608.953125,27711.66015625,23799.734375,{"v":10795072,"d":"1.08E+07"},9655896,{"v":11762504,"d":"1.18E+07"},{"v":12131434,"d":"1.21E+07"},{"v":15472322,"d":"1.55E+07"},{"v":11870357,"d":"1.19E+07"},25,"CO2",0.976503521309823,null,15472322,"n780",0.9773401956507266]
[203.079478112311,653.543426513671,{"v":10459745,"d":"1.05E+07"},{"v":10648624,"d":"1.06E+07"},{"v":10021607,"d":"1.00E+07"},2940.91918945312,0,3709.53051757812,14921.0751953125,14360.6318359375,8095.462890625,{"v":10009032,"d":"1.00E+07"},7994892.5,9665573,9897083,{"v":10806972,"d":"1.08E+07"},9800333,25,"potential bp",0.989994121396243,null,10806972,"n781",0.972821477220246]
[177.063744801321,652.516004774305,6723097.5,7404063.5,6493862,0,0,0,0,0,0,5734686.5,4861785,6247893,5309329,6077436.5,6344284,25,"potential bp",0.971494446354033,null,7404063.5,"n782",0.9830520693951024]
[118.08231245882,655.680216471354,3677282.25,4615535,4428044,0,0,0,0,0,0,2527156.75,2345777,3235709,3431475,4059114.75,4228683.5,25,"bp|C13 isotope #1",0.973835805182009,null,4615535,"n783",0.9991032694147101]
[188.116123177182,658.061838785807,3922580.25,4361975.5,4084995.5,0,0,0,16354.26171875,14057.349609375,7258.103515625,3498774.75,3352531.75,3728705,3422196.25,4447328,4056170.75,25,"potential bp",0.9762506129391471,null,4447328,"n784",0.9824959688101128]
[348.067168141607,656.924445258246,3005868.75,3036127.5,2964325,0,0,0,0,0,0,2646077.5,3225563.5,4087420,2780170.25,2867606.5,3078894,25,"potential bp|C13 isotope #1",0.967608821800813,null,4087420,"n785",0.9337438411975705]
[258.085234985174,660.782999674479,1675207.125,1700328.5,2183001,0,0,0,0,0,0,999847.75,1025897.25,1421619.25,1629822,2068818.5,1749047.375,25,"potential bp",0.975757347989599,null,2183001,"n786",0.9860700806174618]
[369.045116645472,656.367329915364,1210431,1507206.625,1227808,0,0,0,0,0,0,992071.75,1226598.375,1478956.375,1090066.125,1429255.25,1161853,25,"potential bp",0.975283481471391,null,1507206.625,"n787",0.9628705711027921]
[130.082342553581,658.057598876953,1213053.875,1417289.75,1216544.875,0,0,0,0,4278.78759765625,0,1106432,1061123.375,1440110.375,964371.75,1269985.5,1346856.125,25,"potential bp|C13 isotope #1",0.976618437138007,null,1440110.375,"n788",0.9715157762911315]
[143.058218129059,658.560674031575,1180774,1288334.75,1362942.375,0,0,0,276295.84375,245868.515625,228873.25,824974.0625,803549.6875,1009937.5625,972429.875,1416686.125,1018763.0625,25,"potential bp",0.942649189321943,null,1416686.125,"n789",0.9726833971944248]
[410.099654435691,659.271226671007,481041.84375,505386.96875,503214.46875,0,0,0,0,0,0,1070417.875,912032.8125,1197544.875,641543.8125,742999.3125,1123442.375,25,"potential bp",0.967207094440566,null,1197544.875,"n790",0.7739784236995263]
[162.072175849341,660.65000406901,910543.1875,858997.1875,884909.6875,0,0,0,0,0,0,739683.375,707180,769348.25,773875.1875,1157755.625,754324.5,25,"CO2|C13 isotope #1",0.97128951714927,null,1157755.625,"n791",0.9642453838492125]
[204.082821271848,653.477552625868,946532.1875,956277.625,810512.75,0,0,0,0,0,0,754589.375,649888.3125,882623.5,883671.5,861501.4375,838934.5625,25,"potential bp|C13 isotope #1",0.975431288407011,null,956277.625,"n792",0.9771790161191718]
[246.085140096084,659.271335177951,837754.3125,910631.25,806777.375,0,0,0,0,0,0,576654.375,623805.0625,716953.1875,685453.75,859514.4375,765675.5625,25,"potential bp",0.95939578826468,null,910631.25,"n793",0.990033789967996]
[694.127143661631,656.092983669704,454666.6875,477073.96875,507733.9375,0,0,0,0,0,0,433210.625,587924.0625,904790.5625,441579.03125,480369.3125,680385.875,25,"potential bp",0.944664401719219,null,904790.5625,"n794",0.8766414149829339]
[219.074287891048,658.859117296007,714403.1875,780133.3125,695991.9375,0,0,0,0,0,0,331531.0625,223273.875,340222.3125,651643.5625,799901.6875,697657.4375,25,"potential bp",0.95837251885759,null,799901.6875,"n795",0.961760733404041]
[101.047669026163,658.047200520833,613874.0625,792640.5625,720142.875,3898.56372070312,3994.30590820312,3007.42895507812,39191.7578125,36134.296875,27695.4609375,582892.25,546332.3125,598797.9375,541459.125,630310.4375,790853,25,"fragment?",0.959586016275758,null,792640.5625,"n796",0.983446127353726]
[349.068111266932,656.779663085937,439870.1875,554358.6875,477821.96875,0,0,0,0,0,0,415981.0625,509300.03125,670793.4375,480752.21875,478295.78125,516247.84375,25,"potential bp|O18 isotope #1",0.956338579729248,null,670793.4375,"n797",0.9415270821334598]
[288.095749842542,656.509114583333,601712.25,631566.125,557952.0625,0,0,0,0,0,0,448204.8125,397252.4375,618141.4375,510133.1875,561966.6875,569940.1875,25,"potential bp",0.961225180146104,null,631566.125,"n798",0.9857475364022099]
[178.067103203624,657.752109103732,449669.625,535545.9375,493690.875,0,0,0,0,0,0,428362.125,428591.96875,557660.9375,321287.25,396130.90625,433007.59375,25,"potential bp|C13 isotope #1",0.939765902354903,null,557660.9375,"n799",0.9494209135272912]
[183.050773356414,660.237447102864,326516,380387.03125,359561.90625,0,0,0,0,0,0,325638.46875,292757.9375,437825.03125,337499.34375,420560.84375,295154,25,"potential bp",0.964105167829446,null,437825.03125,"n800",0.9545749846462569]
[203.043085880099,660.648885091145,341406.71875,378928.53125,429740.5625,0,0,0,0,0,0,273514.28125,241391.796875,328725.28125,324137.03125,375313.1875,417129.59375,25,"potential bp",0.956088227253699,null,429740.5625,"n801",0.9950441255198625]
[119.083211831994,655.680555555555,345940.6875,361201.71875,300656.90625,0,0,0,0,0,0,172484.859375,211081.65625,269827.03125,260935.359375,353516.15625,417975.40625,25,"bp|O18 isotope #1",0.939054119452072,null,417975.40625,"n802",0.9833273023198406]
[295.07284606912,657.059000651041,303128.84375,306955.8125,346463.34375,0,0,0,0,0,0,294693.875,245124.421875,367921.46875,245712.34375,286561.71875,337799.625,25,"potential bp",0.941693939541616,null,367921.46875,"n803",0.9656529255438463]
[308.041221631259,659.958550347222,235289.328125,235741.28125,222575,0,0,0,0,0,0,249950.03125,357991.53125,320271.875,233465.796875,215057.515625,308846.78125,25,"potential bp",0.926625117457292,null,357991.53125,"n804",0.8735138657049408]
[281.056879244966,656.642103407118,265601,306630,298171.5,0,0,0,0,0,0,211614.578125,222622.484375,336693.5,234044.796875,232499.5,297440.21875,25,"potential bp",0.934334278218166,null,336693.5,"n805",0.9717022296744507]
[118.076005881646,656.783989800347,272173.1875,318284.8125,294211.34375,0,0,0,0,0,0,210134.546875,171882.734375,233467.1875,260034.703125,331874.75,299123.8125,25,"bp|N15 isotope #1",0.937609158922683,null,331874.75,"n806",0.9942360778526769]
[695.129868351603,656.783881293402,133439.6875,180072.921875,145831.703125,0,0,0,0,0,0,91041.9609375,129418.9609375,295721.96875,112681.59375,122788.6640625,164146.25,25,"potential bp|C13 isotope #1",0.861498266529787,null,295721.96875,"n807",0.8600613780392048]
[181.060290223164,654.306328667534,210056.09375,232609.8125,210717.84375,0,0,0,0,0,0,171920.703125,144986.5,205709.53125,218214.4375,252324.28125,256007.671875,25,"potential bp",0.861276262431201,null,256007.671875,"n808",0.9877188674109567]
[370.048528835416,656.653340657552,166800.453125,154406.921875,138597.453125,0,0,0,0,0,0,112473.609375,141739.34375,205625.609375,123417.90625,138176.15625,134011.90625,25,"potential bp|C13 isotope #1",0.861759754053473,null,205625.609375,"n809",0.9341321005360748]
[249.040240983227,659.127000596788,144042.59375,167793.875,159657.5,0,0,0,0,0,0,159859.65625,142624.21875,152947.078125,144434.234375,190696.234375,201129.890625,25,"potential bp",0.909614406622323,null,201129.890625,"n810",0.9665573397058965]
[249.096071307033,660.233669704861,196911.03125,161058.640625,151084,0,0,0,0,0,0,148509.546875,130539.9453125,158942,157087.84375,156128,136520.96875,25,"potential bp",0.914743959026235,null,196911.03125,"n811",0.956713872096923]
[221.035808302621,660.506327311197,185951.828125,172524.0625,160291.59375,0,0,0,0,0,0,178018.140625,137427.9375,176414.765625,120188.40625,157642.484375,174530.984375,25,"potential bp",0.903968901491553,null,185951.828125,"n812",0.9541353419051947]
[230.126658464135,658.714782714843,129551.3671875,139952.609375,119766.90625,0,0,0,0,0,0,118139.671875,78420.15625,182698.390625,115029.9140625,90989.28125,115126.421875,25,"potential bp",0.850635166193814,null,182698.390625,"n813",0.9245175598512327]
[135.054509376868,543.943534342448,{"v":68147968,"d":"6.81E+07"},{"v":77059104,"d":"7.71E+07"},{"v":80859472,"d":"8.09E+07"},11213.31640625,11337.3125,11088.3720703125,374123.6875,297491.5625,272603.5,{"v":25736990,"d":"2.57E+07"},{"v":12083087,"d":"1.21E+07"},{"v":17868006,"d":"1.79E+07"},{"v":51667584,"d":"5.17E+07"},{"v":64193552,"d":"6.42E+07"},{"v":54294044,"d":"5.43E+07"},26,"bp",0.986099390872286,1,80859472,"n814",0.9999999999999999,"135:100"]
[136.057872919707,544.539082845052,4039017,4057795.75,4406347.5,0,0,0,27449.318359375,27781.078125,24893.66796875,1494634,729720.375,1112977.5,2967325.25,3561094.25,3105562.5,26,"bp|C13 isotope #1",0.980517401455738,null,4406347.5,"n815",0.9982971785587142]
[264.097035955904,544.892673068576,1970777.625,2612842.75,2785556.75,0,0,0,0,0,0,896651.5625,386705.96875,466043.6875,2195917.25,1740631.625,1442325.625,26,"potential bp",0.978633172385918,null,2785556.75,"n816",0.9805346586798934]
[230.090237072132,543.932888454861,1178596.25,1405736.75,1214796.875,0,0,0,0,0,0,970270.5625,730001.8125,860091.75,953398.25,1017507.5625,1106483.125,26,"potential bp",0.973375611005768,null,1405736.75,"n817",0.9114442859163153]
[151.024511715264,545.572548606179,1360086.625,1305383.75,1341874.75,0,0,0,5845.05908203125,5656.24169921875,0,898853.5625,719184.5625,1032684.5625,1087058.75,1337409.5,1307292.5,26,"potential bp",0.969151221289456,null,1360086.625,"n818",0.9189553903575034]
[220.084787269082,542.9747789171,716976.9375,944853.1875,944319.125,0,0,0,0,0,0,183320.921875,109390.0703125,202059.09375,554377.75,803584,646922.375,26,"potential bp",0.976562310156965,null,944853.1875,"n819",0.9935120805294522]
[214.131862888958,540.159077962239,526790.625,615142.875,586853.5,0,0,0,19251.849609375,19332.498046875,15342.1708984375,383535.90625,419463.25,524730.0625,446091.8125,485814.9375,560319.5625,26,"potential bp",0.950242626509111,null,615142.875,"n820",0.8705302665644646]
[205.11432439867,542.004557291666,319348.53125,354738.25,403484.09375,0,0,0,0,0,0,237840.4375,185103.25,259463.65625,333047.6875,289538.15625,287937.96875,26,"potential bp",0.946397675567144,null,403484.09375,"n821",0.9243512038176906]
[223.98715516451,542.827338324652,260755.6875,300134.375,320790.09375,0,0,0,0,0,0,229756.890625,114513.5390625,159921.78125,338960.5,330695.625,301978.4375,26,"potential bp",0.928468379222767,null,338960.5,"n822",0.9342297263091422]
[175.095662707602,766.60999891493,{"v":78958584,"d":"7.90E+07"},{"v":79971552,"d":"8.00E+07"},{"v":72040616,"d":"7.20E+07"},0,0,0,0,0,0,{"v":57526244,"d":"5.75E+07"},{"v":58480344,"d":"5.85E+07"},{"v":77263560,"d":"7.73E+07"},{"v":61212960,"d":"6.12E+07"},{"v":70438368,"d":"7.04E+07"},{"v":57256284,"d":"5.73E+07"},27,"bp",0.977615843682961,1,79971552,"n823",1.0000000000000002,"175:100_132:34_133:17_105:8_197:8_350:8_176:7"]
[132.089855855711,765.828750610351,{"v":25311040,"d":"2.53E+07"},{"v":26923820,"d":"2.69E+07"},{"v":24347798,"d":"2.43E+07"},0,0,0,44748.33984375,46440.32421875,32245.1640625,{"v":18641714,"d":"1.86E+07"},{"v":18385416,"d":"1.84E+07"},{"v":24009672,"d":"2.40E+07"},{"v":19871254,"d":"1.99E+07"},{"v":23315616,"d":"2.33E+07"},{"v":18351964,"d":"1.84E+07"},27,"CONH",0.975754436040094,null,26923820,"n824",0.9989938037461202]
[133.037510360636,763.085749308268,{"v":13812457,"d":"1.38E+07"},{"v":11270191,"d":"1.13E+07"},{"v":12294295,"d":"1.23E+07"},0,0,0,26456.119140625,20428.462890625,14533.017578125,{"v":10181787,"d":"1.02E+07"},9450749,{"v":11510404,"d":"1.15E+07"},9022997,9918727,{"v":11681425,"d":"1.17E+07"},27,"fragment?",0.961682406503601,null,13812457,"n825",0.9837368307129053]
[105.042599851664,767.290262858072,5361986.5,6557156.5,5577159.5,9960.3603515625,10092.6748046875,14642.876953125,39192.5859375,38481.7265625,34134.453125,2563774.25,2976693.75,4707835,4718652,5441897,3174228.5,27,"fragment?",0.9774494184608,null,6557156.5,"n826",0.9654422290241208]
[197.077648450951,765.50244140625,4313687,5998237.5,4853399,0,0,0,0,0,0,4029400,3312149.5,5756932.5,4041096.5,6492401.5,3023618.25,27,"2M+Na",0.970009700701602,null,6492401.5,"n827",0.967185334205889]
[350.19157609908,767.022772894965,5207321.5,6119971,5267050.5,0,0,0,0,0,0,2711919.75,4500003,5369522,4681286,4962729.5,1532461.375,27,"2-mer",0.961235665370054,null,6119971,"n828",0.9534163270746469]
[176.099000112274,766.892774793836,5178274.5,5483011.5,4720186,0,0,0,0,0,0,3771908,3974333.25,4931647,3915557.75,4618887,3820422.5,27,"bp|C13 isotope #1",0.975519933340762,null,5483011.5,"n829",0.9993147784124788]
[273.072661159505,764.952114529079,1844143.25,1855568.375,2108913.75,0,0,0,0,0,0,2894125,1375778.375,1821102.875,1680949.5,2450635.5,3874603.5,27,"+/-H3PO4 (phosphorous compounds)",0.970908466879525,null,3874603.5,"n830",0.82930438457688]
[176.043305567332,764.543884277343,2358540.5,1379647.125,2163237.75,0,0,0,0,0,0,2446731,2548683,1531537.375,1502111.875,1428432.5,3106788,27,"potential bp",0.961089410764599,null,3106788,"n831",0.84535217058661]
[276.095837438033,765.094109429253,1703557.75,1123398.125,1450924.5,0,0,0,0,0,0,1822745.875,1661654.375,1643453.125,1167117.25,1194099.25,1703340.125,27,"potential bp",0.972692641969856,null,1822745.875,"n832",0.9278928353592846]
[102.031624375338,763.533333333333,1615852.125,1409313.125,1517971.875,38887.00390625,41455.8203125,38776.5390625,433041.125,335366.3125,285574.34375,1358592.25,1151239,1630849.625,1237988.375,1298706.875,1677213.375,27,"fragment?",0.935345174492885,null,1677213.375,"n833",0.9598462284264255]
[129.078960189853,762.329503377278,837277,1182150.125,935860.4375,0,0,0,49630.26171875,38623.671875,33381.4375,759313.4375,1000717.5625,1542548.5,822462.875,727776.9375,1607737.875,27,"fragment?",0.821955454833145,null,1607737.875,"n834",0.8879791432259445]
[133.093234203356,766.197441948784,1255722.75,1442010.375,1288473.5,0,0,0,0,0,0,978757.0625,979911.9375,1413926.875,970202.1875,1217109.25,1117036.125,27,"CONH|C13 isotope #1",0.965836420201098,null,1442010.375,"n835",0.9954683842912377]
[75.0317241623865,768.891202799479,1228277.625,1177060.75,1320998.625,3882.95874023437,4219.66552734375,3117.57299804687,39400,35062.6640625,31853.865234375,466671.6875,405012,605483.75,994797.375,1269803.25,1197363.75,27,"fragment?",0.960358571878764,null,1320998.625,"n836",0.8906296945279795]
[295.054746322864,764.81511094835,601724.3125,946151.6875,917279.3125,0,0,0,0,0,0,1055955,514910.4375,745368.75,741817.8125,1245924,807798,27,"potential bp",0.965793111332443,null,1245924,"n837",0.9124588173126216]
[176.093171909752,767.171217176649,1008165.25,849453.9375,895155.0625,0,0,0,0,0,0,760355.3125,699025.625,950621.875,726946.25,849693.0625,656648.9375,27,"bp|N15 isotope #1",0.963620519816363,null,1008165.25,"n838",0.9954456065653302]
[237.070219159128,765.652336968315,422500.59375,988788.0625,608906.5,0,0,0,0,0,0,463328.09375,378554.875,739855.1875,568910.75,925921.9375,246438.890625,27,"potential bp",0.964654268800878,null,988788.0625,"n839",0.8990418569151627]
[207.974930789776,763.578891330295,468266.65625,884861.125,506167,0,0,0,0,0,0,311236.78125,399684.375,710103.75,507984.65625,639125.9375,438961.8125,27,"potential bp",0.947672302592335,null,884861.125,"n840",0.9475592885925403]
[372.173492135808,766.338772243923,587204.875,829826.8125,648429.375,0,0,0,0,0,0,415131.90625,419232.4375,778892.8125,472965.5,689264.9375,511824.21875,27,"potential bp",0.942482787267387,null,829826.8125,"n841",0.9779679808857492]
[290.122757681094,764.540886773003,600461.25,746173.5625,690486.0625,0,0,0,0,0,0,503030.96875,479983.625,552677.75,422085.90625,568140,599377.9375,27,"potential bp",0.946338128226558,null,746173.5625,"n842",0.9802318586632056]
[351.195551051854,767.305107964409,627505.1875,732671.75,652956.4375,0,0,0,0,0,0,341838.71875,571854.5,637501.875,672362.0625,576187.875,207888.71875,27,"2-mer|C13 isotope #1",0.958437984066707,null,732671.75,"n843",0.949778603216887]
[158.069136888964,767.000417073567,630020.5625,687159.25,582603.5,0,0,0,7026.31640625,7920.2333984375,6637.45947265625,422441.09375,496735.53125,580600.3125,446298.1875,568347.75,468614.8125,27,"minus nh3",0.973301422856432,null,687159.25,"n844",0.9963515102608539]
[196.058323946357,766.697932942708,566464,450256.28125,527502.1875,3590.21997070312,4181.109375,2995.89477539062,9338.71875,4873.9775390625,5847.12548828125,538197,544746.0625,614020.4375,438055.78125,479994.71875,543623.8125,27,"potential bp",0.968380624365847,null,614020.4375,"n845",0.9686340659721603]
[134.040787485234,763.580776638454,597188.6875,525794.625,550568.4375,0,0,0,0,0,0,465081.6875,387161.53125,521569.96875,425163.96875,448158.46875,552649.375,27,"fragment?|C13 isotope #1",0.892184391516355,null,597188.6875,"n846",0.9823401129008857]
[177.099604406847,767.30143907335,560037.6875,485201.96875,462417.96875,0,0,0,0,0,0,349309.03125,326434.3125,451678.4375,318647.1875,428897.40625,330631.78125,27,"bp|O18 isotope #1",0.949502755823932,null,560037.6875,"n847",0.991591711165795]
[198.080985416672,765.918782552083,267183.90625,402564.84375,314684.59375,0,0,0,0,0,0,275849.90625,246129.5,343618.3125,242910.828125,426272.40625,216597.421875,27,"2M+Na|C13 isotope #1",0.950238037215532,null,426272.40625,"n848",0.9662732652573045]
[281.059914448655,766.472222222222,121617.6796875,302956.46875,233389.34375,0,0,0,0,0,0,160112.71875,136748.875,266167.5,243062.1875,408111.375,117178.8828125,27,"potential bp",0.920371332703313,null,408111.375,"n849",0.8667176926367031]
[259.077955288029,765.093438042534,285925.78125,371813.3125,358203.3125,0,0,0,0,0,0,254604.4375,207469.046875,350316.34375,279179.28125,401081.53125,209036.703125,27,"potential bp",0.944826592223249,null,401081.53125,"n850",0.9745110637784639]
[243.083273835715,766.064107259114,250050.703125,394929.5625,324060.65625,0,0,0,0,0,0,330716.90625,276531.65625,337474.4375,322778,386941.0625,237618.796875,27,"sodium-formate",0.950277624982791,null,394929.5625,"n851",0.9678689143618807]
[295.090546326842,760.987772623697,391219.21875,370636.28125,283987.28125,0,0,0,0,0,0,187868.625,73428.7734375,161207.171875,314975.4375,391443.25,306686.21875,27,"potential bp",0.861124946771745,null,391443.25,"n852",0.8858941722814848]
[317.03668420242,766.060431586371,136629.359375,191450.65625,209360.828125,0,0,0,0,0,0,244749.3125,86281.8515625,185027.5625,208741.609375,385630.46875,135856.21875,27,"potential bp",0.91246715168753,null,385630.46875,"n853",0.8378869322853267]
[231.053197148356,767.018886990017,318907.53125,383551.71875,230373.15625,0,0,0,0,0,0,274547.65625,258944.8125,302429.78125,181505.984375,232454.953125,279729.84375,27,"potential bp",0.918807553522426,null,383551.71875,"n854",0.9673655519003224]
[248.06442256621,768.133999294704,194846.046875,153710.046875,171132.765625,0,0,0,0,0,0,153269.3125,142633.40625,216606.25,142216.765625,146283.71875,362478.5625,27,"potential bp",0.919392461013322,null,362478.5625,"n855",0.8342745541454663]
[106.026559019476,764.453995768229,219159.828125,309763.625,210436.390625,15850.134765625,15582.7900390625,11948.96875,24342.02734375,23747.712890625,21046.98046875,155512.78125,160161.296875,244939.90625,178900.296875,212077.296875,269115.09375,27,"fragment?",0.828887366429936,null,309763.625,"n856",0.9563790909990159]
[177.046516325499,764.402770996093,150369.140625,109803.4609375,142653.984375,0,0,0,0,0,0,174107.578125,139727.78125,108756,145426.390625,107261.515625,251484.578125,27,"potential bp|C13 isotope #1",0.85490091909451,null,251484.578125,"n857",0.8371477860309408]
[133.086889474307,767.446329752604,200815.578125,236305.21875,106635.625,0,0,0,0,0,0,148864.53125,167001.109375,200411.359375,169698.109375,166613.375,161683.78125,27,"CONH|N15 isotope #1",0.866493883568614,null,236305.21875,"n858",0.966102671639172]
[106.045887618964,767.156331380208,194149.40625,233401.5625,219429.640625,0,0,0,0,0,0,76189.390625,164046.8125,162572.4375,156469.40625,193886.203125,130478.828125,27,"fragment?|C13 isotope #1",0.936733495721538,null,233401.5625,"n859",0.9627409774244121]
[128.904605809433,767.829797363281,224409.859375,151307.546875,161709.90625,99840.75,114381.640625,107630.34375,133473.75,107805.828125,105096.9609375,163118.25,174458.6875,174733.828125,179043.734375,180781.890625,193651.171875,27,"fragment?",0.836787638263981,null,224409.859375,"n860",0.8746765655920841]
[351.110277431559,764.952887641059,154140.890625,185420.65625,151559.65625,0,0,0,0,0,0,140019.953125,135766.640625,203485.359375,139142.125,119641.0546875,156191.65625,27,"potential bp",0.880630813363806,null,203485.359375,"n861",0.9779613242630586]
[305.952034974356,763.803253173828,48198.43359375,155167.859375,141651.828125,0,0,0,0,0,0,102216.0625,0,125945.6171875,106322.3046875,193346.53125,150608.953125,27,"potential bp",0.859001064535212,null,193346.53125,"n862",0.8039809295178989]
[215.075784916468,766.892333984375,172626.015625,171787.640625,185929.46875,0,0,0,0,0,0,182428.59375,170730.5,136026.484375,162522.125,138711.671875,159153.28125,27,"potential bp",0.913083021288988,null,185929.46875,"n863",0.9609321730449796]
[260.148420112002,768.965108235677,100469.1796875,111980.5546875,127845.8125,0,0,0,0,0,0,105360.0078125,80470.6953125,98293.4921875,92744,108498.34375,123967.4765625,27,"potential bp",0.855266367698263,null,127845.8125,"n864",0.9646824647000016]
[102.068054784349,291.743467203776,{"v":58414376,"d":"5.84E+07"},{"v":46756240,"d":"4.68E+07"},{"v":61452244,"d":"6.15E+07"},216821.203125,280663,318585.78125,1321271.625,1200629.625,1633039.375,{"v":11369577,"d":"1.14E+07"},7910099,{"v":17247968,"d":"1.72E+07"},{"v":28885182,"d":"2.89E+07"},{"v":36429952,"d":"3.64E+07"},{"v":33382960,"d":"3.34E+07"},28,"bp",0.875607072022452,1,61452244,"n865",1.0000000000000002,"102:100"]
[327.216139426305,291.193779839409,1107110.125,1701230.75,1769095.125,0,0,0,0,0,0,1440956.375,919037,1381590.875,878884.0625,1077548,1858315.625,28,"potential bp",0.914297305501551,null,1858315.625,"n866",0.780296771810624]
[299.148341098943,292.168891059027,545920.8125,600665.4375,572917.8125,0,0,0,0,0,0,81304.2265625,158915.203125,157439.75,289539.53125,509664.46875,487715.5,28,"potential bp",0.82281273945902,null,600665.4375,"n867",0.962424603626856]
[357.136174993463,293.287338256835,395022.875,572190.0625,495440.15625,0,0,0,0,0,0,0,0,0,296624.625,307199.875,300751.75,28,"potential bp",0.868483228330512,null,572190.0625,"n868",0.9385201929925494]
[217.131448456143,287.7989976671,416876.03125,538208.8125,438648.0625,0,0,0,0,0,0,305430.46875,357491.375,323765.9375,158950.515625,224569.078125,407966.15625,28,"potential bp",0.915409192624081,null,538208.8125,"n869",0.8089184837611665]
[102.068048175777,425.555930582682,{"v":43680320,"d":"4.37E+07"},{"v":39546376,"d":"3.95E+07"},{"v":59650380,"d":"5.97E+07"},129694.6640625,170207,273135.21875,419107.8125,470001.8125,800581.375,4259699.5,3048843.25,8201912,{"v":31820736,"d":"3.18E+07"},{"v":36330892,"d":"3.63E+07"},{"v":43393988,"d":"4.34E+07"},29,"bp",0.938797090517504,1,59650380,"n870",0.9999999999999999,"102:100_103:6"]
[103.071411600504,425.111844576322,2528957.25,2500875.75,3634120.5,6621.466796875,9199.4697265625,0,36585.10546875,0,36926.95703125,265240.46875,151536.3125,326369.28125,1660930.625,1999791.375,2440929.75,29,"bp|C13 isotope #1",0.819767820855875,null,3634120.5,"n871",0.9969348772498233]
[260.116065221051,423.933441162109,892873.3125,725200.875,1184864.375,0,0,0,0,0,0,22798.82421875,22577.1171875,134696.203125,327051.375,410496.90625,1071485.5,29,"potential bp",0.917657905585791,null,1184864.375,"n872",0.9577565216865066]
[138.042943627414,427.225602213541,719986,646884.6875,1074908,56942.8359375,88678.1328125,95476.3203125,157090.421875,101838.609375,106413.375,201271.5625,266675.46875,359556.03125,377141.78125,475034.3125,538359.625,29,"potential bp",0.802512334980084,null,1074908,"n873",0.9444188824235824]
[156.089985857505,428.646830240885,1017497.0625,501817.6875,635548.0625,0,0,0,14488.5126953125,16197.6650390625,15209.1689453125,65325.7421875,45863.9140625,68982.2734375,417567.625,603387.9375,457152.28125,29,"potential bp",0.802575874673737,null,1017497.0625,"n874",0.9133726965287942]
[145.052795069136,427.788833618164,920155.4375,581767.375,426498.125,0,0,0,30496.4453125,17230.765625,28314.0234375,38796.29296875,29253.0703125,79416.5625,310148.15625,287942.75,461485.75,29,"potential bp",0.823776366921801,null,920155.4375,"n875",0.861011214863122]
[264.110922556106,426.083886040581,411128.5,589451.6875,432941.09375,0,0,0,0,0,0,85070.2890625,87301.0859375,103537.5546875,73984.34375,408163.8125,589975.1875,29,"potential bp",0.826082111482242,null,589975.1875,"n876",0.888224686675726]
[181.074033289746,423.125417073567,454347.125,369938.40625,362661.34375,0,0,0,17304.65625,12082.865234375,11324.5146484375,292002.40625,224860.609375,293868.625,263679.5625,297025.65625,376979,29,"potential bp",0.846763365195777,null,454347.125,"n877",0.8229396841555433]
[292.207385019527,211.71533203125,2323304.5,571837.4375,1845853.125,0,0,0,0,0,0,{"v":26115968,"d":"2.61E+07"},{"v":56621108,"d":"5.66E+07"},{"v":25586238,"d":"2.56E+07"},251031.859375,461976.53125,709045.875,30,"bp",0.959941562962889,1,56621108,"n878",1,"292:100_278:95_306:54_320:25_266:19_293:15_279:14_312:11_326:11_307:9_340:6"]
[278.191555403347,212.680996365017,3888180.25,896790.5,2729419.5,0,0,0,0,0,0,{"v":16258989,"d":"1.63E+07"},{"v":53965148,"d":"5.40E+07"},{"v":22230568,"d":"2.22E+07"},652454.5625,648233.0625,918805.1875,30,"methylation (-H2O)",0.952183650843399,null,53965148,"n879",0.9888086061883299]
[306.223098825474,211.013000488281,1341948.75,0,772718,0,0,0,0,0,0,{"v":18118710,"d":"1.81E+07"},{"v":30359198,"d":"3.04E+07"},{"v":13961805,"d":"1.40E+07"},0,0,0,30,"methylation (-H2O)",0.961553729250802,null,30359198,"n880",0.993754307544503]
[320.238671436798,210.795196533203,672507.625,0,302424.8125,0,0,0,0,0,0,7951097.5,{"v":13896176,"d":"1.39E+07"},6173682.5,0,0,0,30,"natural alkane chains",0.959422209439945,null,13896176,"n881",0.995421759541121]
[266.155223634497,210.348867797851,3209738.5,2874041.25,2914329.25,84860.046875,84578.5546875,96214.578125,131538.96875,126013.140625,127558.2421875,6151923,8361287,{"v":10906391,"d":"1.09E+07"},1830405.875,2892736.75,3743852.5,30,"fragment?",0.942895784030619,null,10906391,"n882",0.798914378225157]
[293.210787041719,210.765802001953,399540.6875,0,213407.21875,0,0,0,0,0,0,4210955.5,8240324,4200534.5,0,0,0,30,"bp|C13 isotope #1",0.943531661964542,null,8240324,"n883",0.9981343128600854]
[279.19493365912,211.7833984375,580026.9375,0,490262.9375,0,0,0,0,0,0,2169572,8097590,3407308.75,0,0,0,30,"methylation (-H2O)|C13 isotope #1",0.9375377480833,null,8097590,"n884",0.9840058950714266]
[312.176195368479,209.842199707031,4135742.75,1171014.625,1124053.75,213958.234375,277110.1875,282667.59375,401813.3125,435038.28125,430123,3127041.25,5325565,5980391.5,371380.125,612999.875,1080202.625,30,"potential bp",0.955420590802826,null,5980391.5,"n885",0.8020844061267328]
[326.191832811598,209.429800415039,4099070.25,1159798.5,1136659.625,219956.21875,274023.59375,278619.625,443365.71875,419388.09375,405218.9375,3509472.5,4857288.5,5968921,330210.9375,507374.90625,571893.625,30,"potential bp",0.972344063039421,null,5968921,"n886",0.7846211305874093]
[307.226409745018,211.23333231608,0,0,0,0,0,0,0,0,0,2974751.25,5321165.5,2694476.5,0,0,0,30,"methylation (-H2O)|C13 isotope #1",0.93503561176189,null,5321165.5,"n887",0.9952088534628822]
[340.207396170875,207.947066243489,2084482.625,794349.8125,671318.8125,133497.34375,181989.375,172473.03125,239129.59375,283108.375,300772.8125,2392193.25,3268521.25,3252142.75,190115.8125,201326.21875,211224.28125,30,"potential bp",0.962491146434863,null,3268521.25,"n888",0.8604828975752882]
[321.242024258146,210.40933227539,0,0,0,0,0,0,0,0,0,1619852.625,2559573.25,1563748,0,0,0,30,"natural alkane chains|C13 isotope #1",0.937803723263632,null,2559573.25,"n889",0.9851410214130872]
[280.187356276132,213.347997029622,0,0,0,0,0,0,0,0,0,649844,2506282.75,1219289.25,0,0,0,30,"methylation (-H2O)|S34 isotope #1",0.930295867477957,null,2506282.75,"n890",0.9824251583125477]
[294.203123941316,211.23333231608,0,0,0,0,0,0,0,0,0,1128221.5,2186584.75,1106080.125,0,0,0,30,"halogen (F) exchange (hydroxy)",0.912851118949826,null,2186584.75,"n891",0.9971509867124391]
[354.207867735464,209.797200012207,0,0,140380.25,16582.283203125,14947.3388671875,17537.615234375,27615.55078125,28501.72265625,32446.005859375,759200.3125,1597763.25,1193025.25,0,0,0,30,"potential bp",0.898532724281374,null,1597763.25,"n892",0.9721949671925533]
[267.158592556895,210.238465372721,260639.84375,461148.96875,331557.40625,11598.5927734375,12194.548828125,15714.443359375,21059.77734375,16407.505859375,15941.38671875,777140.5625,926671.4375,1361339.375,143633.296875,288015.21875,573128.875,30,"fragment?|C13 isotope #1",0.944364995376359,null,1361339.375,"n893",0.7550020037774321]
[368.223284698178,209.991333007812,0,0,0,0,0,0,0,0,0,849979.1875,1270701,588373.0625,0,0,0,30,"potential bp",0.878333980691053,null,1270701,"n894",0.9853416116633796]
[308.21886783326,211.289001464843,0,0,0,0,0,0,0,0,0,909429.4375,1213405,691815.5625,0,0,0,30,"methylation (-H2O)|S34 isotope #1",0.92766351520636,null,1213405,"n895",0.9746839482961303]
[313.179635656916,210.497834523518,811517.25,220637.34375,157737.90625,35670.3671875,52720.87890625,52269.546875,82769.96875,94172.1015625,80967.0078125,562291.25,1104229.75,1129662.5,0,0,0,30,"potential bp|C13 isotope #1",0.924242664604613,null,1129662.5,"n896",0.8163705919529164]
[80.964181943531,212.779556274414,0,0,0,4911.8330078125,7573.1943359375,5871.26611328125,8063.01611328125,6563.42333984375,6706.74658203125,510099.46875,1099453.625,613891.0625,0,0,0,30,"fragment?",0.934054820070452,null,1099453.625,"n897",0.9947326618121024]
[327.19521400846,208.953749338785,752598.0625,353990.375,0,38581.13671875,57215.85546875,60401.68359375,83122.5546875,73196.2890625,98107.65625,798775.1875,1066868.75,1021297.875,0,128844.90625,0,30,"potential bp|C13 isotope #1",0.893813424370251,null,1066868.75,"n898",0.8338589306407589]
[341.210741605611,211.959598795572,425431.34375,99756.7109375,132298.71875,27898.150390625,35028.71484375,38600.9375,58290.73046875,62455.296875,57113.66015625,652140.6875,900737.6875,746826.25,18128.96875,66333.875,29354.443359375,30,"potential bp|C13 isotope #1",0.944115304073021,null,900737.6875,"n899",0.9189600690039933]
[294.186798499707,208.512199401855,0,0,248338.109375,28235.52734375,32655.318359375,36101.8203125,41654.9609375,52840.09375,57862.8125,169123.234375,517560.5,476859.5625,0,0,0,30,"potential bp",0.832983383182679,null,517560.5,"n900",0.8650447638852754]
[268.15093588417,210.448001098632,0,0,0,0,2577.68408203125,5067.12109375,0,0,0,367282.65625,494069.53125,473439.46875,0,0,0,30,"fragment?|S34 isotope #1",0.850452891836081,null,494069.53125,"n901",0.9354766395002763]
[299.163796991671,205.767998831612,163585.890625,106177.1875,9546.1435546875,13140.9892578125,12607.3515625,21615.123046875,25023.802734375,25032.591796875,29359.578125,105209.7265625,403243.5625,391617.875,6871.611328125,0,13824.369140625,30,"potential bp",0.871006451951317,null,403243.5625,"n902",0.8538320535700613]
[173.105328716516,286.163311298076,{"v":45779288,"d":"4.58E+07"},{"v":46779464,"d":"4.68E+07"},{"v":43241856,"d":"4.32E+07"},0,0,18335.83203125,51271.72265625,28029.95703125,40311.2265625,{"v":42222544,"d":"4.22E+07"},{"v":40293312,"d":"4.03E+07"},{"v":54524664,"d":"5.45E+07"},{"v":29242474,"d":"2.92E+07"},{"v":39216632,"d":"3.92E+07"},{"v":44802536,"d":"4.48E+07"},31,"bp",0.921912764301221,1,54524664,"n903",1,"173:100_203:28_132:17_230:17_174:9_166:8_244:6_262:6"]
[203.115950490602,287.273888481987,{"v":13140652,"d":"1.31E+07"},{"v":15181326,"d":"1.52E+07"},{"v":13223075,"d":"1.32E+07"},0,0,0,0,0,0,{"v":12192357,"d":"1.22E+07"},9589956,{"v":13911629,"d":"1.39E+07"},9001944,{"v":11108211,"d":"1.11E+07"},{"v":14466314,"d":"1.45E+07"},31,"potential bp",0.934907899583172,null,15181326,"n904",0.9884745292114473]
[132.078663251871,285.323268636067,8870084,8188347,9151346,109796.7578125,128336.6796875,149320,379487.09375,407628.78125,416593.28125,1688904.25,2201665.25,7215901,4883867,6421573,6361782.5,31,"2M+ACN+H",0.941287195470443,null,9151346,"n905",0.8524650777559953]
[230.126734299951,290.640669080946,7869710.5,8804941,8090433,0,0,0,0,0,0,6929104,6289202,8140486,6018597.5,6737885.5,9098254,31,"glycine (-H2O)",0.933223053208477,null,9098254,"n906",0.9864105590054626]
[174.10854740281,288.692003038194,4189127.25,3762744.5,3628866.5,0,0,0,0,0,0,3739827.25,3540904.5,4661198.5,2562915.75,3250086,4052736.75,31,"bp|C13 isotope #1",0.935596549854195,null,4661198.5,"n907",0.9979741422087002]
[166.063011991738,284.887545498934,2254484.5,2541751,2384574.5,0,0,0,7065.14306640625,9345.1787109375,0,2371444.75,2111556,4631509.5,1410641.25,2022609.625,1959537.375,31,"fragment?",0.941483158955232,null,4631509.5,"n908",0.9446929293824796]
[244.178750389644,289.541558159722,3250385.25,3425283,2797030.25,0,0,0,0,0,0,2511595.25,2487227.5,2858998,1963841.75,2655829.5,2876113.5,31,"potential bp",0.931395635747797,null,3425283,"n909",0.986772290874509]
[262.098856529415,289.954450819227,2429686.5,3105211.25,2516357.75,0,0,0,0,0,0,2532455,2106876.25,2525623,1948030.875,2159340.75,3030967.25,31,"potential bp",0.91114628524568,null,3105211.25,"n910",0.980112684824759]
[274.11662095524,286.440555148654,1892687,2003360.625,1791319,0,0,0,0,0,0,2172236.5,1715392.25,2273040,1273298,1438619.375,2002173.125,31,"potential bp",0.971951934060212,null,2273040,"n911",0.9919133989163198]
[276.111022672082,289.124447292751,1619172.5,1841269.25,2034725.875,0,0,0,0,0,0,870465.9375,981967.0625,1420650.625,1436173.125,1654554.125,1858767.375,31,"potential bp",0.918904911703213,null,2034725.875,"n912",0.9224880646049064]
[131.094610670279,287.825586954752,1630836.375,1733899.25,1493341.875,0,0,0,92357.1015625,59830.84375,55813.90625,1427987.625,1379548,1763951.625,867741.375,1424334.625,1317493.25,31,"+/-COCH2",0.923936468099115,null,1763951.625,"n913",0.9929058308711695]
[193.074034205954,287.788083394368,1643312.5,1603611.875,1440869.75,0,0,0,22494.09765625,32134.087890625,20188.5625,967905.1875,1120602.5,1598773.125,1232223.5,1462484.5,1459972.875,31,"potential bp",0.921756389335179,null,1643312.5,"n914",0.9742663072592521]
[262.135314508428,290.782111273871,1435138.625,1592174.125,1144432.875,0,0,0,0,0,0,1372910.5,1313440,1628128.75,1192943.25,1181037.375,1528792.625,31,"potential bp",0.902112195194163,null,1628128.75,"n915",0.9886035717599116]
[289.109763160838,289.678890652126,1370797.25,1480092.875,1332459.625,0,0,0,0,0,0,1161960.125,1027638.4375,1209093.625,1019947.75,1197565.875,1554770.875,31,"potential bp",0.901928353289562,null,1554770.875,"n916",0.9763052372629663]
[204.119303393116,287.273891872829,1248251.5,1341905,1149168.375,0,0,0,0,0,0,1238913,896508.25,1271089,961582.75,1051415.125,1521904.5,31,"potential bp|C13 isotope #1",0.927431227731731,null,1521904.5,"n917",0.9796755046045935]
[214.131883824938,285.759000142415,1071986.375,1387131.625,1256042.25,0,0,0,28690.6796875,17022.26953125,14779.7373046875,807048,618231.4375,942017.875,848488.4375,1086379.75,1345742.625,31,"2M+ACN+H",0.935557233275703,null,1387131.625,"n918",0.9373217107384653]
[231.130013839008,290.091111924913,869631,975907.125,943215.25,0,0,0,0,0,0,746517,844994.875,860436.75,582935.625,821703.6875,993501.375,31,"glycine (-H2O)|C13 isotope #1",0.931355454816746,null,993501.375,"n919",0.9848008917752383]
[278.163070516408,289.816223144531,865517.3125,920474.1875,852734.1875,0,0,0,0,0,0,779143.3125,653316.6875,965801.75,718462.875,853536.625,910018.375,31,"potential bp",0.927535413131414,null,965801.75,"n920",0.9884458279597192]
[244.10601331819,287.858222113715,562469.6875,590128.75,534666.3125,0,0,0,0,0,0,511704.8125,459830.25,619446.4375,394909.90625,612264.1875,873250.25,31,"potential bp",0.950746328328056,null,873250.25,"n921",0.9578997246184809]
[264.110942577432,290.361002604166,435371.625,700988.0625,418267.4375,0,0,0,0,0,0,226857.171875,200969.375,303093,222699.828125,323767.9375,556663.4375,31,"potential bp",0.923807078128588,null,700988.0625,"n922",0.8618165360671699]
[217.095091817,285.026340060763,458880.28125,667743.1875,425240.5,0,0,0,0,0,0,458602.28125,401438.96875,557294.25,312123.6875,403602.46875,576503.25,31,"CO2",0.957213147446725,null,667743.1875,"n923",0.9779223173768278]
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[120.057475308649,240.375665028889,3175603.75,2450310,1811197.25,0,0,0,15343.828125,7455.2744140625,7483.25244140625,3009950.25,2525916.5,3050164,1048307.875,1842007.625,2079161,34,"fragment?",0.968628731208768,null,3175603.75,"n979",0.9972559300166159]
[136.052483524696,248.425267537434,3024315.5,1944218.375,1557021.25,9408.880859375,4392.2822265625,5918.21435546875,37796.421875,25792.892578125,26598.146484375,2105762.25,1459150.875,2087700.375,1122658,1678894.875,1824468.375,34,"fragment?",0.981018390967332,null,3024315.5,"n980",0.963869916803845]
[850.606179148589,242.619222005208,2882818.75,2253515,2201902,0,0,0,0,0,0,1931725.875,1860741.875,2236114.25,2158562.25,2871418,1937349.25,34,"potential bp",0.974516758464112,null,2882818.75,"n981",0.8860278984288269]
[98.0367098116684,243.645332845052,2081184,1598133.625,1217557.25,8466.8740234375,12004.916015625,7585.490234375,19131.197265625,15814.3828125,15711.02734375,1924827.625,1408895,1791036.625,684711.9375,1243057.875,1228394.375,34,"100.05-H2",0.971972736324116,null,2081184,"n982",0.9950525217479875]
[773.350779295878,240.002109103732,1590248.125,1136608,603107.5,0,0,0,0,0,0,2031971.75,1240843.5,1652766.75,336407.71875,733067.125,745422.375,34,"2-mer|C13 isotope #1",0.953501190074741,null,2031971.75,"n983",0.9701053313715511]
[388.179414464742,239.723778618706,1769586.375,1500150.5,1148447.125,0,0,0,0,0,0,1978377.375,1474641.75,1665883.375,700783.5625,1130020,1215766.125,34,"bp|C13 isotope #2",0.961152426230034,null,1978377.375,"n984",0.9986273481760235]
[431.166353039735,240.272332085503,1743258.75,983122.375,921364.125,0,0,0,0,0,0,1555038.25,1241848.625,1377937.625,592992.9375,923289.3125,1036857.5625,34,"433.18-H2",0.966319810798605,null,1743258.75,"n985",0.9908692605282654]
[404.183725233614,239.860109117296,1292669.625,1111444.125,807764.4375,0,0,0,0,0,0,1459621.125,1055107.375,1414068.375,535056.5625,790258.8125,922707.25,34,"plus h2o",0.970461072085183,null,1459621.125,"n986",0.9971320033492425]
[433.182094869764,239.997663709852,1156938.75,846015.5625,732481,0,0,0,0,0,0,1458435.75,1244581.625,936625.1875,487044.625,690970,873870.1875,34,"431.17+H2",0.972716191003787,null,1458435.75,"n987",0.9786224221579933]
[851.609623953482,242.913887871636,1355996.5,1025028.5625,1182217.5,0,0,0,0,0,0,1187752.75,873156.5625,1131734.875,1145547.375,1316090.5,1067439.5,34,"potential bp|C13 isotope #1",0.969447879175384,null,1355996.5,"n988",0.9018800861007052]
[864.622217942177,242.215333726671,1254990.125,908567.1875,887996,0,0,0,0,0,0,862486.25,802577.6875,975579.1875,977711.125,1272483.75,1033954.0625,34,"potential bp",0.962209583133376,null,1272483.75,"n989",0.8786351457423897]
[206.09435986064,240.135443793402,1088656.875,1015663.5625,722585.1875,0,0,0,0,0,0,1182913.875,920597.8125,1233975.75,420874.78125,672061.5,775972.9375,34,"fragment?",0.970415539568459,null,1233975.75,"n990",0.994357709712395]
[823.578188953161,243.608779907226,1210368.5,1013204,921256.75,0,0,0,0,0,0,1028499.75,814222.875,1021990.625,967623.75,1080948.25,861565.25,34,"potential bp",0.972411558786689,null,1210368.5,"n991",0.926201006518396]
[836.590393230266,243.588334825303,1027703.625,795446.125,778157.6875,0,0,0,0,0,0,855619.3125,740316.3125,975032.8125,820107.25,915094.3125,678336.3125,34,"potential bp",0.967830629092311,null,1027703.625,"n992",0.931468496579028]
[128.047362650404,243.769999186197,1027081.8125,880234.0625,591687.0625,8116.1181640625,9010.728515625,7443.76806640625,19179.064453125,15519.6396484375,16070.1162109375,996895.6875,697415.375,782764.125,360698.5,572819.875,578081.625,34,"fragment?",0.962753104461009,null,1027081.8125,"n993",0.9901895292012819]
[284.126061683386,249.51926574707,887861.875,781323.0625,623153,7606.96337890625,5644.6435546875,5735.7685546875,34623.27734375,28569.9140625,29904.00390625,939199.375,728670.1875,825758.625,404582.4375,651200.0625,658735.3125,34,"fragment?",0.96013618233915,null,939199.375,"n994",0.9927112917822339]
[147.061270584865,241.645555284288,699643.5625,593030.6875,428432.46875,0,0,0,0,0,0,816869.3125,581826.125,751988.75,300382.375,427173.875,423372.9375,34,"fragment?|C13 isotope #1",0.938121654399649,null,816869.3125,"n995",0.9964390512970038]
[176.083745103316,240.293223063151,717788.5625,512271.09375,395349.59375,0,0,0,0,0,0,664187.125,597425.9375,664895.6875,187079.375,460367.71875,433096.78125,34,"178.10-H2",0.948070786535979,null,717788.5625,"n996",0.9922424275051098]
[268.121076989288,239.860666910807,676686.625,527625.4375,477006.09375,0,0,0,0,0,0,659587.5,546557.1875,717591.625,247732.96875,415585.21875,440699.40625,34,"fragment?",0.950270681266856,null,717591.625,"n997",0.9934320809943155]
[865.62563963237,242.069998847113,665853.625,446541.75,463352.65625,0,0,0,0,0,0,534124.6875,427505.375,424632.09375,558870.375,593527.875,423638.34375,34,"potential bp|C13 isotope #1",0.930574449505124,null,665853.625,"n998",0.8885353820240546]
[774.353704672768,240.134889390733,538896,335426.75,228491.671875,0,0,0,0,0,0,619500.6875,395773.625,459112.71875,116154.765625,269583.40625,193786.25,34,"2-mer|C13 isotope #2",0.934577398868687,null,619500.6875,"n999",0.9726560729499355]
[310.105574378314,240.547110663519,536554.25,386062.4375,329442.125,0,0,0,0,0,0,482786.84375,422999.4375,467216.625,198006.484375,253607.125,338654.90625,34,"fragment?",0.95684513132704,null,536554.25,"n1000",0.9948676726629491]
[159.13407822151,239.477132161458,527973.875,467985.71875,507984.78125,32084.57421875,51426.546875,50293.75,135479.484375,123726.390625,147797.578125,305332.6875,390075,329206.0625,241353.21875,319814.125,341368.84375,34,"fragment?|C13 isotope #1",0.960015829316835,null,527973.875,"n1001",0.8568215230475765]
[837.593960751588,243.883555094401,521400.84375,395239.25,414555.84375,0,0,0,0,0,0,407154.375,343106.75,498054.6875,387487.5,481761.84375,318750.9375,34,"potential bp|C13 isotope #1",0.936729614310668,null,521400.84375,"n1002",0.9212130830219715]
[852.612601728925,242.111223008897,448255,353830.09375,323180.78125,0,0,0,0,0,0,346822.3125,324117.5,360243.40625,350950.53125,365861.53125,282487.3125,34,"potential bp|C13 isotope #2",0.924897453675006,null,448255,"n1003",0.9278901011669645]
[405.187160569129,240.688554551866,363190.90625,324562.03125,242972.234375,0,0,0,0,0,0,445633.28125,265308.65625,353597.34375,150992.046875,238353.453125,258523.453125,34,"plus h2o|C13 isotope #1",0.929619754164622,null,445633.28125,"n1004",0.993201075191783]
[824.581293047811,244.287445068359,378582.78125,304012.46875,293919.34375,0,0,0,0,0,0,310911.28125,231508.078125,249404.9375,252750.453125,252285.46875,278986.09375,34,"potential bp|C13 isotope #1",0.946388286129641,null,378582.78125,"n1005",0.9348975726353312]
[236.105006013127,240.273334079318,355780.65625,254669.609375,157148.703125,0,0,0,0,0,0,273923.78125,169246.828125,229644.734375,92101.6953125,117620.1171875,151421.21875,34,"fragment?",0.915039816263501,null,355780.65625,"n1006",0.9648985872216097]
[413.184043120467,240.135443793402,237798.640625,209477.34375,194207.453125,0,0,0,0,0,0,341602.5625,238831.90625,199830.421875,141560.34375,186329.21875,186860.21875,34,"HCN (nitrile compounds)",0.917797764959415,null,341602.5625,"n1007",0.9717022929611909]
[446.194249126146,240.40988837348,326763.09375,215654.765625,132565.953125,0,0,0,0,0,0,326401,193491.5,255485,162335.703125,194160.421875,144145.96875,34,"potential bp",0.908456935579534,null,326763.09375,"n1008",0.9742942863073089]
[121.060839456394,239.723224216037,304201.03125,201033.390625,186477.140625,0,0,0,0,0,0,296205.875,226571.359375,268993.90625,135764.84375,180347.875,193148.140625,34,"fragment?|C13 isotope #1",0.950175062226265,null,304201.03125,"n1009",0.9946886648328114]
[878.638349859691,242.23110961914,288462.875,222782.546875,227922.78125,0,0,0,0,0,0,231774.125,203905.390625,208641.234375,236550.1875,291096.15625,219330.59375,34,"potential bp",0.936257862172648,null,291096.15625,"n1010",0.8918418145318654]
[954.681433268452,240.273222181532,216562.546875,215422.40625,172712.03125,0,0,0,0,0,0,230304.265625,278793.375,221691.40625,92762.1953125,125624.0625,206187.8125,34,"potential bp",0.937419326263796,null,278793.375,"n1011",0.9639860736216246]
[893.657417768006,245.528330485026,248007.921875,184601.140625,188866.640625,0,0,0,0,0,0,209163.421875,113249.921875,147447.609375,208116.796875,268299.65625,241431.765625,34,"potential bp",0.902228031801049,null,268299.65625,"n1012",0.8289364162559518]
[86.0351011815511,239.724000718858,157095.515625,144375.59375,102104.015625,0,0,0,0,0,0,266570.8125,147323.375,175286.890625,81148.6328125,147449.53125,133901.09375,34,"fragment?",0.910488269095347,null,266570.8125,"n1013",0.9664634494202772]
[389.181801247459,240.81844414605,237207.8125,204868.90625,171499.609375,0,0,0,0,0,0,262468.03125,189628.296875,184590.046875,94914.7265625,146356.390625,164866.125,34,"potential bp",0.870390839312903,null,262468.03125,"n1014",0.9893357904155063]
[137.055792924102,239.035775078667,251673.03125,197034.78125,170956.484375,0,0,0,0,0,0,203214.046875,114968.9140625,196351.296875,126229.375,175705.40625,175383.78125,34,"fragment?|C13 isotope #1",0.929515287164151,null,251673.03125,"n1015",0.950059321494998]
[470.155248550155,240.705110337999,240376.265625,178904.984375,126579.7578125,0,0,0,0,0,0,217733.1875,175833.015625,233586.765625,86474.2265625,130727.1015625,186005.8125,34,"potential bp",0.848285512414239,null,240376.265625,"n1016",0.9897984798934008]
[117.050702788741,240.151223076714,230081.046875,147408.625,115599.609375,0,0,0,0,0,0,234031.65625,189966.390625,173723.484375,83553.234375,134533.59375,208937.75,34,"fragment?|C13 isotope #1",0.917600654723461,null,234031.65625,"n1017",0.9722738053910052]
[72.0207618134331,244.35486755371,158595.34375,184167.84375,103152.2734375,8281.779296875,7546.359375,8202.6455078125,39129.84375,29650.009765625,27534.607421875,159400.5,123559.265625,223270.75,61926.6796875,126666.546875,153206.390625,34,"fragment?",0.858214442143348,null,223270.75,"n1018",0.9384814088478441]
[286.18931788508,242.502780490451,179637.609375,197761.265625,210212.21875,0,0,0,0,0,0,132437.390625,86756.7265625,209600.125,165699.75,196962.90625,222934.109375,34,"fragment?",0.911484932967162,null,222934.109375,"n1019",0.8210546972907228]
[866.628368031501,242.894222683376,203278.953125,176143.53125,150246.96875,0,0,0,0,0,0,142208.203125,126159.578125,153228.34375,190609.4375,184098.359375,128998.7265625,34,"potential bp|C13 isotope #2",0.844717128866346,null,203278.953125,"n1020",0.8681319179008161]
[88.05238011287,247.266063435872,198402.046875,156303.28125,125532.9609375,33600.8203125,32458.533203125,34506.64453125,35970.15625,31107.693359375,33370.734375,175489.109375,193385.84375,173728.125,81533.0546875,126735.0703125,138175.3125,34,"86.04+H2",0.885589391369366,null,198402.046875,"n1021",0.9836798875034162]
[879.641399530591,242.20177883572,181260.59375,97773.53125,123062.859375,0,0,0,0,0,0,115290.578125,96701.0546875,131100.453125,140481,167759.640625,126400.125,34,"potential bp|C13 isotope #1",0.881812931341339,null,181260.59375,"n1022",0.8593840810705303]
[100.052429131703,245.782267252604,169363.6875,129455.84375,112710.515625,12164.5693359375,11609.640625,10974.86328125,19893.103515625,24154.197265625,22204.0546875,177231.4375,156802.921875,100693.1953125,94617.6953125,93804.328125,119929.8515625,34,"98.04+H2",0.877528795017294,null,177231.4375,"n1023",0.9590633392932982]
[110.036738176872,245.44200032552,141669.46875,140391.828125,103558.4921875,2441.27685546875,3320.35546875,3191.54858398437,5445.75634765625,6936.94189453125,5341.31591796875,128744.75,147902.78125,160463.609375,61255.6328125,141337.140625,103126.1953125,34,"fragment?",0.88777667812371,null,160463.609375,"n1024",0.9588361341253522]
[80.2032394597423,240.135779486762,114131.2265625,64132.4765625,56083.16015625,0,0,0,0,0,0,132085.828125,97119.5546875,130902.96875,31854.681640625,47610.9296875,52085.734375,34,"fragment?",0.909819866793656,null,132085.828125,"n1025",0.9677473528238429]
[178.099454683777,242.739401245117,104799.7109375,68397.9765625,36984.015625,16925.140625,17445.71484375,18453.890625,42660.3515625,31790.05078125,39719.828125,59017.9453125,45264.3515625,59747.828125,22740.08984375,38023.56640625,42486.89453125,34,"176.08+H2",0.891048229164638,null,104799.7109375,"n1026",0.7522848734410319]
[76.0157535202756,407.031864420572,{"v":46415896,"d":"4.64E+07"},{"v":51751472,"d":"5.18E+07"},{"v":48659216,"d":"4.87E+07"},{"v":23143270,"d":"2.31E+07"},{"v":27435080,"d":"2.74E+07"},{"v":30134074,"d":"3.01E+07"},{"v":48999828,"d":"4.90E+07"},{"v":48989784,"d":"4.90E+07"},{"v":48201360,"d":"4.82E+07"},{"v":45659948,"d":"4.57E+07"},{"v":51331884,"d":"5.13E+07"},{"v":48216752,"d":"4.82E+07"},{"v":40430400,"d":"4.04E+07"},{"v":45871996,"d":"4.59E+07"},{"v":49535140,"d":"4.95E+07"},35,"bp",0.997033773523708,1,51751472,"n1027",0.9999999999999998,"76:100"]
[77.019118776379,406.51153157552,1280381,1356507.75,1347957.375,639225.3125,684069.3125,744685.6875,1269692,1215671.25,1224777.75,1267580,1212917.5,1223445.125,1068020.625,1205775.75,1315697.75,35,"bp|C13 isotope #1",0.994711898554894,null,1356507.75,"n1028",0.9731404505344189]
[78.0200318439706,408.599932861328,478934.90625,509208.75,478833.34375,207480.890625,254174.171875,284710.4375,451160.59375,476983.96875,477928.46875,506073.59375,506998.4375,508697.3125,382891.53125,447532.8125,501103.90625,35,"bp|O18 isotope #1",0.984863208421794,null,509208.75,"n1029",0.9788322881276318]
[154.003112983246,598.598663330078,{"v":38630320,"d":"3.86E+07"},{"v":42623528,"d":"4.26E+07"},{"v":43831924,"d":"4.38E+07"},0,0,0,7786.2861328125,7314.95361328125,6944.47998046875,8376808,{"v":10145333,"d":"1.01E+07"},{"v":19738624,"d":"1.97E+07"},{"v":39923856,"d":"3.99E+07"},{"v":48019536,"d":"4.80E+07"},{"v":39029336,"d":"3.90E+07"},36,"bp",0.974832382847098,1,48019536,"n1030",0.9999999999999998,"154:100_306:15"]
[306.088733137496,597.223002115885,6501564,6365493,7048821.5,0,0,0,0,0,0,3990557.25,3706656.75,5169742,5458209.5,7281738.5,5623024,36,"potential bp",0.981818707307155,null,7281738.5,"n1031",0.9437543852759405]
[203.079489939705,603.944590250651,2026550.875,2266576,2256627.75,0,0,0,13837.28515625,12854.341796875,5667.10205078125,1835863.375,1537888.5,2117950.75,1847509.5,2267556.25,2232534.5,36,"potential bp",0.972918335891205,null,2267556.25,"n1032",0.8828795874157507]
[288.077995699958,596.393330891927,1397420,1424985.75,1543114,0,0,0,0,0,0,827695.875,717083.4375,1108647.625,1159652.875,1611098.5,1338103.875,36,"potential bp",0.967262501800517,null,1611098.5,"n1033",0.9554035121331215]
[155.006494631391,598.737779405382,1360939.25,1324581,1406027,0,0,0,0,0,0,266722.75,375289.84375,652760.3125,1432949.875,1457151.625,1354486.5,36,"bp|C13 isotope #1",0.968561870348317,null,1457151.625,"n1034",0.99577743386317]
[260.137145534735,602.048556857638,933490.25,1059441,1378105.75,0,0,0,0,0,0,489579.53125,382755.6875,485769.78125,1036104.875,1410097,1002522,36,"potential bp",0.97044206763977,null,1410097,"n1035",0.981567784043389]
[250.527797691355,600.397766113281,905792.4375,997102.0625,901062.25,0,0,0,0,0,0,1027075.625,770944.5625,1146366.75,865361.3125,1378188.375,1300213.75,36,"potential bp",0.946195200568345,null,1378188.375,"n1036",0.8353901619230341]
[166.082286336397,599.686882866753,650673.0625,1169540.75,986255,0,0,0,0,0,0,677762.1875,555444.5625,668789.25,774191.125,478831.28125,638334.375,36,"potential bp",0.801634480067971,null,1169540.75,"n1037",0.8247324693825144]
[501.05590200044,599.56999376085,642540.3125,666475.1875,717138.75,0,0,0,0,0,0,562884.375,499791.5625,724831.25,634468,966634.3125,942872.875,36,"potential bp",0.960998510554715,null,966634.3125,"n1038",0.8920162677581276]
[328.067402754816,596.695877075195,565974,551909.1875,785734.125,0,0,0,0,0,0,0,78412.0234375,181562.234375,600347.6875,928904.1875,427509.90625,36,"potential bp",0.902335095124339,null,928904.1875,"n1039",0.9615055852612691]
[331.138145761548,599.29121907552,642667.9375,816708.5625,775996.0625,0,0,0,0,0,0,383962.1875,367748.34375,607374.625,682582.4375,851430.125,782487.4375,36,"potential bp",0.960374493291709,null,851430.125,"n1040",0.9629434898378127]
[146.069147123517,601.730185768821,704515.75,734042.9375,689876.5,0,0,0,8364.1796875,7087.39697265625,0,650469.125,545928.6875,704306.0625,613856.8125,833493.25,576935.0625,36,"fragment?",0.956667273039779,null,833493.25,"n1041",0.8588475716657104]
[402.138714856911,601.080444335937,654345.75,807968,660093.8125,0,0,0,0,0,0,320725.78125,473078.65625,551397.25,390168.96875,583913.125,544460.25,36,"potential bp",0.948991654063963,null,807968,"n1042",0.8907042460774149]
[307.092289324739,597.772223578559,770700.375,743698.625,669878.875,0,0,0,0,0,0,433941.5625,393937.15625,683960.1875,651753.375,766825.9375,659107.1875,36,"potential bp|C13 isotope #1",0.957521945796929,null,770700.375,"n1043",0.928967456023155]
[243.085654120925,602.457444932725,610406.9375,711245.5625,666993.875,0,0,0,0,0,0,473104.09375,489160.46875,622237.4375,478645.8125,633846.625,635181.1875,36,"potential bp",0.963220351122115,null,711245.5625,"n1044",0.8804284377176367]
[175.985049509155,597.773003472222,587994.3125,559499.375,571741.875,0,0,0,0,0,0,135597.421875,181283.109375,246093.390625,593613.9375,692108.625,474216.8125,36,"2M+Na",0.941846539206818,null,692108.625,"n1045",0.9932027035707796]
[175.08443935985,604.267407226562,414602.4375,348680.9375,460951.375,0,0,0,6625.1669921875,0,0,340143.4375,284652.46875,362765.125,354995.15625,639428.875,307494.59375,36,"potential bp",0.970862056467698,null,639428.875,"n1046",0.8825890523064297]
[156.00736643906,599.565992567274,374028.6875,481145.90625,478731.9375,0,0,0,0,0,0,136645.15625,123004.1328125,187093.59375,411293.53125,632580.5625,353063.6875,36,"bp|O18 isotope #1",0.928578136234087,null,632580.5625,"n1047",0.9830539056292228]
[153.044301645794,597.778889973958,276878.78125,404770.875,342168.78125,0,0,0,0,0,0,257074.234375,257039.34375,342153.40625,290857.53125,297953.96875,399155.90625,36,"fragment?",0.888737820464295,null,404770.875,"n1048",0.8645050376711022]
[418.081180180427,601.350006103515,152189.171875,350940.3125,225413.9375,0,0,0,0,0,0,0,68785.7578125,126526.4140625,106220.5390625,127124.5859375,320130.9375,36,"potential bp",0.874322071134802,null,350940.3125,"n1049",0.836850701292525]
[308.084537976068,597.221991644965,260861.78125,324834.0625,311829.40625,0,0,0,0,0,0,166400.328125,158838.546875,254555.59375,250212.765625,318473.34375,267419.84375,36,"potential bp|S34 isotope #1",0.89028112434838,null,324834.0625,"n1050",0.9453696384574791]
[79.965919474033,598.461120605468,212838.796875,217040.875,249906.21875,0,0,0,0,0,0,68005.3203125,59761.80859375,102926.3984375,269338.09375,290455.6875,256946.625,36,"fragment?",0.895447068818201,null,290455.6875,"n1051",0.9900697888309677]
[289.081359956207,598.187662760416,218619.25,189103.1875,154284.84375,0,0,0,0,0,0,121179.4296875,95748.2421875,154954.5,136201.09375,227319.515625,165351.65625,36,"potential bp|C13 isotope #1",0.842114016292372,null,227319.515625,"n1052",0.9186324233564145]
[502.058795098291,600.255567762586,193456.8125,157828.1875,180663.375,0,0,0,0,0,0,136779.8125,95293.2578125,137805.828125,131865.53125,171336.875,135226.9375,36,"potential bp|C13 isotope #1",0.845143128194509,null,193456.8125,"n1053",0.8962542721801823]
[191.061728869524,317.53591410319,{"v":34385344,"d":"3.44E+07"},{"v":43577724,"d":"4.36E+07"},{"v":38439768,"d":"3.84E+07"},0,0,0,41586.23046875,34880.91796875,30400.205078125,{"v":31503368,"d":"3.15E+07"},{"v":30492980,"d":"3.05E+07"},{"v":35517960,"d":"3.55E+07"},{"v":30187466,"d":"3.02E+07"},{"v":36999000,"d":"3.70E+07"},{"v":47193384,"d":"4.72E+07"},37,"bp",0.943574205606146,1,47193384,"n1054",1.0000000000000002,"191:100"]
[191.061722461315,364.419835408528,{"v":45112420,"d":"4.51E+07"},{"v":31690954,"d":"3.17E+07"},{"v":35334004,"d":"3.53E+07"},0,0,0,55219.75390625,47156.5859375,35226.5703125,{"v":24404176,"d":"2.44E+07"},{"v":32079460,"d":"3.21E+07"},{"v":44600048,"d":"4.46E+07"},{"v":33922996,"d":"3.39E+07"},{"v":42145616,"d":"4.21E+07"},{"v":35261848,"d":"3.53E+07"},38,"bp",0.959368292392814,1,45112420,"n1055",1.0000000000000002,"191:100"]
[174.10048533626,367.620669047037,1597047.375,2171360.25,1694402,0,0,0,17700.6875,15908.3349609375,12960.556640625,1999213.375,1473391.875,1686992,1220500.75,1176493.625,1670555,38,"fragment?",0.990975891849747,null,2171360.25,"n1056",0.8887055124361182]
[223.051567169647,360.714779324001,1180976,1385035.25,1153646.125,0,0,0,0,0,0,1412098.875,991823.875,1169295.125,783139.75,798943.6875,1092737.625,38,"oxygen",0.988891312336167,null,1412098.875,"n1057",0.8946906422151863]
[230.163079782392,367.314107259114,258135.390625,318239.5,306666.625,0,0,0,0,0,0,189422.15625,219209.09375,298135.09375,282740.09375,305641,307521.1875,38,"potential bp",0.875474099017954,null,318239.5,"n1058",0.9668719402691204]
[175.084471684509,359.111667209201,207816.390625,252441.734375,228113.984375,0,0,0,0,0,0,200789.171875,214438.640625,239511.3125,131796.40625,175454.25,271279.0625,38,"S<>O (sulfur compounds)",0.943747697687508,null,271279.0625,"n1059",0.9250555814534188]
[90.0316676822844,526.16133219401,{"v":35251984,"d":"3.53E+07"},{"v":41945400,"d":"4.19E+07"},{"v":41193864,"d":"4.12E+07"},336657.8125,456240.1875,496894.46875,932381.875,939984.125,912108.25,9134358,4178484.75,9393017,{"v":28762776,"d":"2.88E+07"},{"v":36636948,"d":"3.66E+07"},{"v":35686132,"d":"3.57E+07"},39,"bp",0.994039952688354,1,41945400,"n1060",1,"90:100_117:19_218:16"]
[117.042595026429,522.15219930013,7717228,7611762,7594191,5489.29541015625,6252.23681640625,6498.36767578125,144243.21875,134250.0625,118411.21875,5858821,6108282,8018536,5993171,7832350,7496894.5,39,"HCN (nitrile compounds)",0.990981509083502,null,8018536,"n1061",0.8108409977448987]
[218.090295052671,529.433112250434,6449244,6758624,6403846.5,0,0,0,0,0,0,4933183,3939958.25,5782455.5,5448977,6664269,6435884.5,39,"potential bp",0.990586893901912,null,6758624,"n1062",0.8717289549999294]
[261.132433578411,531.790228949652,1639849.125,1739141.75,1678061.875,0,0,0,0,0,0,1210620.625,1063160.5,1630373.75,1249852.125,1768171.625,1613756.375,39,"259.12+H2",0.978866845197749,null,1768171.625,"n1063",0.8554897710178899]
[99.0319967017654,520.216141764323,1535514.75,1635106.75,1625239.25,24206.572265625,23468.76953125,24909.93359375,185840.234375,178135.640625,154600.46875,1130407.875,1125200.125,1447667.5,1180589.25,1695007.375,1405803.125,39,"potential bp",0.971976221227576,null,1695007.375,"n1064",0.8563326198929387]
[91.0349734783893,528.563863118489,1317213.625,1440194.875,1509781.625,13131.2236328125,22209.05078125,21537.75,31931.419921875,36837.3359375,34761.3203125,243783.84375,223416.921875,356565.65625,1076240.75,1309278.25,1408855.375,39,"bp|C13 isotope #1",0.976207360342064,null,1509781.625,"n1065",0.9969367976259668]
[245.137561132374,527.082994249132,1265545.75,1283366.625,1237184.625,0,0,0,0,0,0,966400.5,809624.6875,1289252.25,930097.5625,1272376.25,1210023.625,39,"potential bp",0.970981051492554,null,1289252.25,"n1066",0.8350054539878453]
[245.137513305829,529.7111070421,877932.625,1268692.375,834643.3125,0,0,0,0,0,0,966400.5,809624.6875,1289252.25,930097.5625,1272376.25,1210023.625,39,"potential bp",0.964014753093718,null,1289252.25,"n1067",0.7654558266237569]
[211.070606320473,525.284674750434,751531.875,1103046.625,814106.3125,0,0,0,0,0,0,420836.96875,218480.484375,222683.859375,556959.3125,687404.6875,777904.1875,39,"potential bp",0.961121672872124,null,1103046.625,"n1068",0.969410467551924]
[279.077642662427,520.703559027777,974756.6875,890156.6875,990558.6875,0,0,0,0,0,0,790707.4375,700796.9375,829299.25,799855.4375,1002317.875,897306.375,39,"potential bp",0.975396162122428,null,1002317.875,"n1069",0.8411401170292782]
[256.106071532168,525.280225965711,728377.1875,665414.375,744420.9375,0,0,0,0,0,0,124802.8671875,73103.9765625,223726.6875,520833.90625,544974.125,559964.5625,39,"potential bp",0.963796406522482,null,744420.9375,"n1070",0.9862552990478753]
[219.093653654806,529.991550021701,550699.0625,515168.3125,622450.75,0,0,0,0,0,0,520849.65625,361322.75,533220.1875,505689.75,637507.125,579972.3125,39,"potential bp|C13 isotope #1",0.959405329480809,null,637507.125,"n1071",0.8386513729806085]
[259.116753455703,529.715779622395,528871.625,621828.8125,566004.8125,0,0,0,0,0,0,418746.96875,368541.59375,558590.9375,451202.59375,573869.8125,612523,39,"261.13-H2",0.963943187678482,null,621828.8125,"n1072",0.8563115399490894]
[417.174933943403,524.311991373697,545756.0625,407638.90625,489784.625,0,0,0,0,0,0,98018.859375,85330.7734375,191023.234375,423939.53125,436385.0625,338537.1875,39,"potential bp",0.952147934737251,null,545756.0625,"n1073",0.9632236851971371]
[247.116822307055,530.126335991753,449921.9375,458774.40625,447550.5625,0,0,0,0,0,0,355763.3125,284356.34375,413413,437266.28125,406701,427886.1875,39,"potential bp",0.964574988195503,null,458774.40625,"n1074",0.8510228888887704]
[118.045965704325,521.725921630859,414798.75,417122.53125,338900.875,0,0,0,8142.87646484375,7390.451171875,14353.6962890625,305372.3125,315744.96875,372205.375,257714.09375,359852.3125,366341.25,39,"HCN (nitrile compounds)|C13 isotope #1",0.942477271860794,null,417122.53125,"n1075",0.8016058944381269]
[246.104049577341,523.054992675781,373835.5,374634.71875,411522.75,0,0,0,0,0,0,269495.125,250429.71875,349097.625,289421.84375,355697.90625,335943.8125,39,"potential bp",0.947826896896294,null,411522.75,"n1076",0.8552809507401811]
[199.095799461393,527.571361194957,377509.03125,389713.09375,325813.21875,0,0,0,8215.822265625,5585.78466796875,0,278074.78125,229765.203125,373037.53125,257713.71875,359467.375,360412.90625,39,"potential bp",0.952267113975216,null,389713.09375,"n1077",0.8317063178614114]
[92.0358882572286,527.368331909179,266245.53125,312943.34375,377816.71875,0,0,0,7841.82568359375,13754.5263671875,5680.9619140625,104295.546875,53821.765625,82023.5546875,222504.953125,340518.34375,298604.125,39,"bp|O18 isotope #1",0.958099110241631,null,377816.71875,"n1078",0.9899213251147587]
[291.122084247557,525.698120117187,248017.578125,259009.59375,263850.03125,0,0,0,0,0,0,185636.609375,155661.40625,266254.4375,184929.328125,307924.78125,261479.484375,39,"potential bp",0.931152308834035,null,307924.78125,"n1079",0.8502716976484922]
[379.159356151698,524.7335679796,265210.03125,284191.6875,243697.21875,0,0,0,0,0,0,188634.0625,174544.609375,283510.34375,192488.828125,170962.703125,251094.5,39,"potential bp",0.935089198135854,null,284191.6875,"n1080",0.7910905284573898]
[179.04436996194,524.041008843315,200539.765625,235438.625,155800.703125,0,0,0,0,0,0,82366.46875,53425.73046875,39793.4453125,118874.2734375,153440.75,194061.609375,39,"potential bp",0.917768771523314,null,235438.625,"n1081",0.9621209492686317]
[166.029980609131,530.413560655382,173885.453125,203406.328125,158702.703125,0,0,0,0,0,0,141247.375,91440.1328125,171327.59375,148269.921875,186492.96875,152990.890625,39,"potential bp",0.873654705942088,null,203406.328125,"n1082",0.854923539409894]
[396.139215431592,531.794453938802,119691.578125,192637.109375,110877.5390625,0,0,0,0,0,0,77595.6953125,53784.47265625,62258.515625,90520.9140625,195453.609375,137098.53125,39,"potential bp",0.905328664642621,null,195453.609375,"n1083",0.9239332642030641]
[224.116148127253,531.240559895833,107807.0546875,80160.5859375,101818.5,0,0,0,0,0,0,77467.1640625,54593.1015625,102520.875,84156.0859375,104527.609375,103747.5546875,39,"potential bp",0.831863862706783,null,107807.0546875,"n1084",0.8335371157566445]
[103.063266943152,690.004862467447,{"v":34992688,"d":"3.50E+07"},{"v":37258112,"d":"3.73E+07"},{"v":37391396,"d":"3.74E+07"},120947.21875,123573.203125,113699.7109375,1519995.5,1313838,1187778,{"v":27743936,"d":"2.77E+07"},{"v":27813656,"d":"2.78E+07"},{"v":33420798,"d":"3.34E+07"},{"v":31672992,"d":"3.17E+07"},{"v":37362672,"d":"3.74E+07"},{"v":34965660,"d":"3.50E+07"},40,"bp",0.987211089794497,1,37391396,"n1085",1,"103:100"]
[140.982840178632,846.216866048177,{"v":12261876,"d":"1.23E+07"},{"v":30015758,"d":"3.00E+07"},{"v":36642180,"d":"3.66E+07"},84207.4921875,86787.828125,86724.6640625,288385.78125,128858.234375,122059.9375,{"v":28579430,"d":"2.86E+07"},{"v":18290598,"d":"1.83E+07"},{"v":29195844,"d":"2.92E+07"},{"v":23632166,"d":"2.36E+07"},{"v":30325626,"d":"3.03E+07"},7063930.5,41,"bp",0.998460269798918,1,36642180,"n1086",0.9999999999999998,"141:100_118:85_97:52_162:50_200:45_200:45_238:36_338:11_156:11_125:10_74:10_74:10_240:8_143:8_143:8_300:8_218:8_202:7_120:7_120:7_300:7_184:7_202:6"]
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[96.9929884806901,847.119331868489,6896998,{"v":16360271,"d":"1.64E+07"},{"v":19180974,"d":"1.92E+07"},51036.87890625,52787.3046875,55130.34375,195096.71875,88160.6171875,86129.328125,{"v":15455797,"d":"1.55E+07"},9947270,{"v":15657349,"d":"1.57E+07"},{"v":14476345,"d":"1.45E+07"},{"v":16439588,"d":"1.64E+07"},3832487,41,"CO2",0.996582007368468,null,19180974,"n1088",0.9980253476586444]
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[199.912601592452,845.581007215711,3244553.5,{"v":13191500,"d":"1.32E+07"},{"v":16480688,"d":"1.65E+07"},0,0,0,0,0,0,{"v":12918088,"d":"1.29E+07"},5894772,{"v":12886329,"d":"1.29E+07"},{"v":12257632,"d":"1.23E+07"},{"v":14002022,"d":"1.40E+07"},1255657.125,41,"201.93-H2",0.994468662964181,null,16480688,"n1090",0.9875151858340087]
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[155.922759548563,846.726555718315,779623.5,3232675.5,3853652.25,0,0,0,0,0,0,3021385.75,1436059.5,2912872.5,3015262.5,3325463.5,290524.6875,41,"potential bp",0.98569880053438,null,3853652.25,"n1094",0.9860409099706567]
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[73.9766733583825,845.516536458333,1367413.75,2913776.5,3524374.5,11064.54296875,11637.3916015625,11729.1728515625,36089.92578125,19361.822265625,19719.3203125,2990739,1836410.125,2940392.25,2927504.75,3028535.25,766055.75,41,"fragment?",0.812597699357901,null,3524374.5,"n1097",0.9938379127286973]
[239.866657959471,845.456895616319,299400.21875,2069060.125,2934442.5,0,0,0,0,0,0,2080953.75,801175.0625,1987236.625,2004339.125,2263526.25,100593.1640625,41,"241.88-H2",0.992292150465044,null,2934442.5,"n1098",0.9742404349618592]
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[142.980909782567,847.57353515625,947637.5625,2383855.75,2895845,8908.3603515625,12271.8271484375,9273.8779296875,28559.091796875,17003.05078125,14495.9853515625,2197720,1106467.875,2098841.25,1997406.625,2459393.5,549755,41,"potential bp",0.882434789334217,null,2895845,"n1100",0.9950461535743857]
[299.868906148093,846.308553059895,339690.71875,1854077,2796690,0,0,0,0,0,0,2021312.25,782626.125,1968204.5,1897651.25,2279552.25,108668.0390625,41,"potential bp",0.988453008836563,null,2796690,"n1101",0.975244116739686]
[217.923104552018,846.288336859809,600783.4375,2180040.25,2782550.75,0,0,0,0,0,0,2140470.75,1127249.75,2125758.5,1968782.125,2316734.5,209593.078125,41,"potential bp",0.997507242980211,null,2782550.75,"n1102",0.9919601547816267]
[201.910760740961,847.206339518229,458274.21875,1995066.25,2491096.5,0,0,0,0,0,0,1863392.625,898819,1902652.25,1835595.375,2157214.25,188578.046875,41,"potential bp",0.993937147881553,null,2491096.5,"n1103",0.9867922620025262]
[120.008946851152,842.53086751302,777571,2026786.625,2488526.75,9334.5205078125,9016.0595703125,9193.224609375,20617.740234375,12885.74609375,15825.7060546875,1930962.875,1150896.75,1898199,1749079.75,2062557.125,489223.875,41,"fragment?",0.992173591066915,null,2488526.75,"n1104",0.9984701982702557]
[119.964920737133,845.407666015625,886953,1968126.875,2423497.75,11774.9453125,10042.82421875,10432.07421875,30781.787109375,12954.2177734375,15581.9599609375,2111860.75,1318394.75,2027244.75,1934678.75,2174440.75,520334.09375,41,"fragment?",0.992111143330214,null,2423497.75,"n1105",0.9952604779631373]
[299.868888637719,845.543775770399,246573.15625,2043689.5,2410988.75,0,0,0,0,0,0,2021312.25,782626.125,1968204.5,1897651.25,2279552.25,108668.0390625,41,"potential bp",0.986457286912066,null,2410988.75,"n1106",0.9742813848475969]
[183.917619237652,845.843451605902,430147.375,1847069.5,2408317,0,0,0,0,0,0,2079263.375,1083523,1864203.625,2095868.625,2064561.5,200491.625,41,"potential bp",0.990445593474155,null,2408317,"n1107",0.9799065000179275]
[201.910740601334,845.730889214409,403992.28125,1919884.25,2024425.5,0,0,0,0,0,0,1863392.625,898819,1902652.25,1835595.375,2157214.25,188578.046875,41,"potential bp",0.954677982299747,null,2157214.25,"n1108",0.97897821347663]
[221.89452935589,847.867004394531,819395.125,1564244.625,1902861.125,3202.04663085937,3390.71362304687,3964.5498046875,14430.755859375,0,0,1633615.625,1275642,1766482.25,1648865.75,1824862.75,444474.6875,41,"potential bp",0.990714630459592,null,1902861.125,"n1109",0.9882313765791598]
[293.835026360039,845.547003851996,122478.0078125,1390118.5,1867158.75,0,0,0,0,0,0,1255548.625,368900.46875,1226735.625,1128313,1466040.75,41802.25390625,41,"potential bp",0.982492633086167,null,1867158.75,"n1110",0.9653504266261951]
[255.879049336235,846.880886501736,208774.296875,1144257.375,1715303.125,0,0,0,0,0,0,1207491.5,439238.75,1134027.25,1168441.125,1248726.75,58813.5078125,41,"potential bp",0.99149880039018,null,1715303.125,"n1111",0.9727300019098933]
[255.879027115879,843.462999131944,208774.296875,1144257.375,1715303.125,0,0,0,0,0,0,507892.21875,273541.15625,1157044.5,1168441.125,1248726.75,58813.5078125,41,"potential bp",0.975858185219886,null,1715303.125,"n1112",0.9229145417648875]
[437.781218458036,847.439005533854,78145.21875,908346.6875,1598405.625,0,0,0,0,0,0,971763.25,234110.296875,904310.4375,950950.3125,1042829.5625,15515.7451171875,41,"potential bp",0.948135277320743,null,1598405.625,"n1113",0.9471697619395769]
[98.9910773080649,842.502600097656,562678,1358520.625,1584701.375,3841.72314453125,5274.59716796875,4354.474609375,22093.02734375,5427.65087890625,6436.8896484375,1271575.25,794674.6875,1115729,1214453.25,1316754.875,336638.1875,41,"fragment?",0.992180268401469,null,1584701.375,"n1114",0.9941701977409618]
[145.961754892389,847.958779471261,508273.21875,1244208.5,1478691.625,15533.3740234375,13538.166015625,13825.880859375,11736.7880859375,0,5513.4677734375,1541659.625,967546.75,1405997.5,1331131.625,1133864.625,263181.5625,41,"potential bp",0.953771742093801,null,1541659.625,"n1115",0.9772103412531512]
[163.954848415505,845.831197102864,345053.125,1177287.25,1472053.25,3497.10375976562,3566.52758789062,4008.78686523437,14549.7568359375,5518.01806640625,6300.7919921875,1269833.875,731828.125,1173854,1087643.375,1277218,247269.296875,41,"potential bp",0.991091513175335,null,1472053.25,"n1116",0.9943776085149283]
[141.986187040472,844.8175523546,428611.25,1056264.875,1234184.875,0,0,0,0,0,0,1005442.4375,575395.9375,971926.3125,915500.625,1139015.75,255922.671875,41,"bp|C13 isotope #1",0.984369505311753,null,1234184.875,"n1117",0.9966772109981002]
[375.780685604438,845.429117838541,79879.8515625,747240.625,1232576.5,0,0,0,0,0,0,724012.6875,188479.734375,700029,687579.625,897445.9375,36799.44921875,41,"potential bp",0.974896650460505,null,1232576.5,"n1118",0.9532712718443898]
[414.133871796757,846.253892686632,833029.0625,844541.9375,950056.8125,0,0,0,0,0,0,351541.5,508626.25,578652.9375,495994.25,608089.5,767810.3125,41,"potential bp",0.965943063282706,null,950056.8125,"n1119",0.7778341327331367]
[399.825186568725,846.893229166666,67396.875,561710.4375,849467.5625,0,0,0,0,0,0,629056.8125,163509.703125,599371.625,523045.3125,613474.5,15659.173828125,41,"potential bp",0.977256694252569,null,849467.5625,"n1120",0.9648871444649141]
[178.938743911673,846.320556640625,159997.890625,612929.4375,760563.875,0,0,0,0,0,0,540950.6875,243198.609375,586191.9375,558841.4375,643771.9375,35560.6015625,41,"2M+K",0.984770080920042,null,760563.875,"n1121",0.984219076836838]
[178.938735671673,841.18477376302,159997.890625,612929.4375,760563.875,0,0,0,0,0,0,540950.6875,243198.609375,586191.9375,412983.46875,676320.8125,63841.67578125,41,"2M+K",0.978613895511005,null,760563.875,"n1122",0.9864075296776363]
[277.860853951284,844.023783365885,216326.234375,510108.15625,626995.5625,0,0,0,0,0,0,474342.40625,259031.125,472304.65625,493443.59375,560599.0625,106914.5625,41,"potential bp",0.972906961832853,null,626995.5625,"n1123",0.9921152444909656]
[301.866943228967,845.289781358507,62407.265625,420573.40625,610137.75,0,0,0,0,0,0,409537.09375,180383.625,439908.625,370475.40625,470971.96875,30668.099609375,41,"potential bp",0.969820027152898,null,610137.75,"n1124",0.9791011106315347]
[201.949261954373,847.900996907552,435660.125,596551.375,570547.5,22180.541015625,19672.75390625,19199.455078125,40998.140625,21383.685546875,21752.974609375,425865,433453.09375,526860.375,526660.625,547016.625,286751.9375,41,"potential bp",0.987397417010866,null,596551.375,"n1125",0.9481835023855593]
[439.779127635247,845.290459526909,30332.7421875,340203.09375,573818,0,0,0,0,0,0,408112.0625,92103.546875,372388.0625,326299.09375,394534.59375,11676.70703125,41,"potential bp",0.977904942063238,null,573818,"n1126",0.9555816099669887]
[157.920823623135,846.287109375,115031.296875,491446.03125,546920.125,0,0,0,0,0,0,505047.8125,213571.671875,456603.125,408069.28125,517605.75,47147.375,41,"potential bp",0.970072652693518,null,546920.125,"n1127",0.9864003349323109]
[295.832938570735,842.988632202148,37432.3828125,401916.40625,545295.9375,0,0,0,0,0,0,396132.15625,110611.4453125,344509.9375,359952.5625,452847.65625,0,41,"potential bp",0.940589079421109,null,545295.9375,"n1128",0.9618989470951479]
[321.830029246531,848.747884114583,37000.53125,353597,542452.875,0,0,0,0,0,0,396537.84375,129464.1640625,372035.28125,377688.53125,425549.46875,10129.9091796875,41,"potential bp",0.934550508173663,null,542452.875,"n1129",0.9648943701778966]
[321.850844248206,841.273885091145,132262.5,470953.8125,540223.875,0,0,0,0,0,0,478457.25,246525.203125,432404.9375,370515.3125,504546.625,91665.828125,41,"potential bp",0.969200530707044,null,540223.875,"n1130",0.9942058187127132]
[201.928276228331,845.00889078776,119210.9296875,346007.0625,506331.875,0,0,0,0,0,0,414206.4375,245237.078125,437354.09375,507080.78125,429612.625,55125.40625,41,"199.91+H2",0.984658701726278,null,507080.78125,"n1131",0.9666723505784449]
[162.960094292212,846.273444281684,148514.1875,399894.90625,488386.46875,0,0,0,0,0,0,403774.6875,213688.46875,353185.21875,366912.6875,390044.1875,83208.7109375,41,"potential bp|C13 isotope #1",0.980919430967566,null,488386.46875,"n1132",0.9942110581998487]
[377.778729186706,844.090385437011,19461.625,275484.53125,467651.625,0,0,0,0,0,0,305430.28125,77906.4375,248048.296875,253059.40625,311232.03125,0,41,"potential bp",0.951148849117406,null,467651.625,"n1133",0.9496221580815613]
[97.9962628453218,842.420321994357,148132.265625,376141.09375,463048.25,0,0,0,0,0,0,349931.5,261430.1875,401442,335993.625,382008.625,87473.6484375,41,"CO2|C13 isotope #1",0.977584525410006,null,463048.25,"n1134",0.9968033425326167]
[200.9160271959,846.278225368923,100099.578125,347610.59375,455610.625,0,0,0,0,0,0,327216.78125,158905.5,393144.75,314543.375,323851.21875,50258.81640625,41,"201.93-H2|C13 isotope #1",0.974482352258833,null,455610.625,"n1135",0.9870408986084765]
[219.921260247454,849.256078084309,112376.2734375,334664.84375,448457.46875,2917.02514648437,3409.47485351562,3130.70971679687,0,0,0,349770.5625,192865.203125,354229.59375,326661.09375,386532.53125,47213.54296875,41,"potential bp",0.983046961810571,null,448457.46875,"n1136",0.9929257193624959]
[475.737337797051,845.780632019043,30352.4140625,293493.75,441543.59375,0,0,0,0,0,0,284324.53125,52201.59375,259055.828125,294161.0625,316057.96875,0,41,"potential bp",0.913888744690957,null,441543.59375,"n1137",0.9477036935733034]
[283.873854927503,846.406880696614,60529.2578125,349090.8125,438168.375,0,0,0,0,0,0,360600.78125,178621.109375,405543.53125,397802.21875,397700.46875,15553.857421875,41,"potential bp",0.982549422376983,null,438168.375,"n1138",0.9719233727093417]
[283.87386040945,848.172776963975,60529.2578125,349090.8125,438168.375,0,0,0,0,0,0,360498.65625,115287.7421875,352513.46875,397802.21875,397700.46875,15553.857421875,41,"potential bp",0.952924119394885,null,438168.375,"n1139",0.9632019032170362]
[118.970130721223,846.136303710937,111099.765625,293468.40625,428454.375,0,0,0,3965.87329101562,0,0,337753.8125,196888.859375,317494.875,349436.3125,319066,96140.1171875,41,"fragment?|C13 isotope #1",0.967613705019092,null,428454.375,"n1140",0.9847266322982464]
[185.915761749206,847.420111762152,78417.28125,313927.84375,427252.21875,0,0,0,0,0,0,322511.4375,171204.625,262378.59375,325534.1875,384898.625,33006.41015625,41,"potential bp",0.807907421390934,null,427252.21875,"n1141",0.9785254077873999]
[157.946900478248,843.35147298177,262236.71875,420756.5,330049.75,9691.041015625,9388.5849609375,11440.607421875,42368,22640.6640625,20470.310546875,407759.90625,336780,316606.46875,387675.84375,358916.46875,195491.5,41,"potential bp",0.967546045932824,null,420756.5,"n1142",0.9315635630003668]
[173.93319302179,841.996107313368,63894.1171875,302610.34375,403212.84375,0,0,0,0,0,0,293328,150632.515625,288386.15625,293783.3125,323484.96875,32812.66796875,41,"potential bp",0.929178402494797,null,403212.84375,"n1143",0.9858090518862187]
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[256.142452974538,283.118886311848,1489947.875,1747831.125,1557713.875,0,0,0,0,0,0,1321061.25,1231222.25,1567337.875,1001322.75,1459712.75,1530189.375,43,"potential bp",0.956967670394223,null,1747831.125,"n1190",0.9949526452243217]
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[423.153319719541,281.314670138888,74575.6328125,87521.0234375,49724.8203125,0,0,0,0,0,0,102061.9375,82557.0625,60937.125,37878.375,78579.4296875,96365.1875,43,"potential bp|C13 isotope #1",0.801413431161099,null,102061.9375,"n1214",0.9401277016854863]
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[308.158412594221,695.699666341145,329924.125,358462.15625,366442.0625,0,0,0,0,0,0,260725.265625,195082.890625,298053.84375,220025.875,218024.078125,373578.25,44,"potential bp",0.852575243530001,null,373578.25,"n1225",0.983833634041272]
[232.105979874181,495.53522406684,{"v":24000770,"d":"2.40E+07"},{"v":24438826,"d":"2.44E+07"},{"v":24968050,"d":"2.50E+07"},0,0,0,0,0,0,{"v":17206804,"d":"1.72E+07"},{"v":15301620,"d":"1.53E+07"},{"v":22628094,"d":"2.26E+07"},{"v":20483348,"d":"2.05E+07"},{"v":25686432,"d":"2.57E+07"},{"v":24012012,"d":"2.40E+07"},45,"bp",0.992711610755147,1,25686432,"n1226",0.9999999999999999,"232:100_233:10_148:6"]
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[244.088199153221,489.855665418836,684915.75,739181.375,655280.5,0,0,0,0,0,0,531953.9375,418204.21875,691727.5,578991.6875,723795.5,705666.375,45,"potential bp",0.985180867252638,null,739181.375,"n1229",0.9969751086447097]
[134.057947406476,497.847932942708,622814.625,679498.8125,662626.5,12960.876953125,13322.740234375,17744.9609375,43058.53515625,39586.98828125,37506.9921875,425903.34375,394060.09375,525258.0625,492680.84375,665779.625,664774.4375,45,"fragment?",0.97305698993476,null,679498.8125,"n1230",0.9949201044823727]
[464.212190664408,493.443556043836,543245.375,653915.4375,637195.5625,0,0,0,0,0,0,288958.53125,291462.28125,550044.875,465031.125,665537.1875,598007.375,45,"2-mer",0.9700062679959,null,665537.1875,"n1231",0.986418679311371]
[149.014742595434,489.606998019748,449720.90625,473843.28125,464214.34375,0,0,0,0,0,0,502346.125,488433.46875,658336.8125,412289.34375,459433.21875,578609.5625,45,"fragment?",0.975725795474196,null,658336.8125,"n1232",0.948151003927971]
[259.153174551674,494.564666748046,482098.1875,543271.625,492069.21875,0,0,0,0,0,0,321418.84375,296095.625,474988.03125,383722.84375,510143.53125,528437.75,45,"potential bp",0.977118612480177,null,543271.625,"n1233",0.995895732247669]
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[233.103308167189,493.882334391276,207009.34375,182731.328125,207064.28125,0,0,0,0,0,0,145298.328125,153510.265625,154664.265625,186465.953125,201685.0625,182633.859375,45,"bp|N15 isotope #1",0.941391420060979,null,207064.28125,"n1236",0.9887635295147064]
[353.125986936834,490.98110961914,72072.0390625,117420.625,71725.984375,0,0,0,0,0,0,75994.5234375,66362.2109375,71571.2109375,69318.796875,112892.34375,143997.96875,45,"potential bp",0.881492729742498,null,143997.96875,"n1237",0.9295300679699011]
[450.232802293959,492.961449517144,115451.7265625,119373.8359375,140815.40625,0,0,0,0,0,0,63980.375,58976.20703125,96646.90625,74763.3203125,120855.71875,125112.96875,45,"potential bp",0.868132762226819,null,140815.40625,"n1238",0.9805445591936743]
[465.215186357758,491.58511352539,112428.1875,134964.015625,123199.2265625,0,0,0,0,0,0,104401.1171875,64999.1015625,115599.125,106235.5078125,135869.421875,135850.640625,45,"2-mer|C13 isotope #1",0.927065291729827,null,135869.421875,"n1239",0.9919673317283273]
[132.061613166316,493.751636851917,91528.2734375,121287.015625,113335.546875,0,0,0,6203.3798828125,5295.93505859375,0,100820.2734375,105508.7578125,125834.7109375,85012.171875,118525.0859375,126975.953125,45,"fragment?",0.886180360751095,null,126975.953125,"n1240",0.9708184475487872]
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[245.091286893489,491.699890136718,102430.0234375,105089.984375,86669.59375,0,0,0,0,0,0,66556.9609375,58866.58203125,96335.4375,87527.53125,98625.546875,109314.078125,45,"potential bp|C13 isotope #1",0.858962700130835,null,109314.078125,"n1242",0.9920002746164551]
[441.141819612088,491.469329833984,66599.328125,90749.0546875,93680.4765625,0,0,0,0,0,0,68367.296875,43018.60546875,87255.9765625,69579.4921875,79522.75,100082.8125,45,"potential bp",0.826679938219567,null,100082.8125,"n1243",0.9795740994065968]
[295.101784473441,493.10999891493,88382.109375,77177.5546875,84261.671875,0,0,0,0,0,0,67259.7734375,69450.3515625,87276.546875,66279.234375,87201.8671875,81928.1171875,45,"potential bp",0.820005939865013,null,88382.109375,"n1244",0.9892102101188148]
[240.061416445469,793.080885145399,{"v":24260576,"d":"2.43E+07"},{"v":23046314,"d":"2.30E+07"},{"v":24123134,"d":"2.41E+07"},0,0,0,0,0,0,{"v":19842008,"d":"1.98E+07"},{"v":15013652,"d":"1.50E+07"},{"v":20852882,"d":"2.09E+07"},{"v":18577928,"d":"1.86E+07"},{"v":23797652,"d":"2.38E+07"},{"v":25411826,"d":"2.54E+07"},46,"bp",0.981003883897815,2,25411826,"n1245",1.0000000000000002,"240:100_480:67_246:31_241:19_174:16_481:12_130:7_218:6"]
[480.122676815332,792.529446072048,9631812,7716480.5,7202334,0,0,0,0,0,0,6003617,4563674.5,6203008,5706947,7544206.5,{"v":17145864,"d":"1.71E+07"},46,"2-mer",0.964561759549394,null,17145864,"n1246",0.888845301349981]
[246.1327296641,794.3224351671,7124250.5,7880814.5,7785971,0,0,0,0,0,0,5955316.5,5169388.5,7267427.5,5333164.5,6798031,7450776,46,"244.12+H2",0.965813440011926,null,7880814.5,"n1247",0.992922308442276]
[240.563193128406,792.667331271701,4539513.5,4294065.5,4347531,0,0,0,0,0,0,3891826.75,2794270.75,4007692.25,3735878,4838322.5,4891965,46,"bp|C13 isotope #1",0.977220764784529,null,4891965,"n1248",0.9982677480421982]
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[130.026619729251,794.500996907552,981602.5625,939747.8125,1150518.625,35689.609375,30578.701171875,30639.205078125,81304.2421875,76193.2265625,63072.89453125,447047.75,1305633.125,1803830.5,836415.125,859895.5,1275799.75,46,"fragment?",0.971690741272658,null,1803830.5,"n1251",0.848089235089518]
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[241.063957613918,793.773891872829,922627.8125,859452.0625,1051797,0,0,0,0,0,0,780103.625,626966.375,830051.8125,718698.875,1017049.5625,1036439.1875,46,"potential bp",0.959378018983295,null,1051797,"n1253",0.9966356560371296]
[200.055923028769,792.525221082899,1003932.3125,983563.1875,963811.6875,0,0,0,0,0,0,809691.1875,690979.0625,866778.125,663440.1875,874440.9375,965062.3125,46,"fragment?",0.956988365065544,null,1003932.3125,"n1254",0.994838993804835]
[327.098917681186,791.969774034288,541194.8125,839535.75,882234.4375,0,0,0,0,0,0,757318.5,743187.125,941656.4375,742831.25,771846.625,284951.15625,46,"potential bp",0.965528032904914,null,941656.4375,"n1255",0.8710290913901269]
[482.127875440031,792.668111165364,317127.84375,299001.34375,322456.5,0,0,0,0,0,0,272984.46875,187026.09375,272519.6875,231376.921875,381856.75,795020.125,46,"2-mer|O18 isotope #1",0.955654748501925,null,795020.125,"n1256",0.8597632649417476]
[429.138957818018,795.311774359809,660056.3125,726516.6875,773292.9375,0,0,0,0,0,0,680259.3125,498409.34375,676324.9375,515163.15625,720614.1875,693457.375,46,"potential bp",0.961930020871567,null,773292.9375,"n1257",0.9919444725884272]
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[236.083130705908,792.499111599392,626117.6875,746363.125,654935.6875,0,0,0,0,0,0,629288.0625,564333.625,691917.625,441559.40625,591095.0625,503681.59375,46,"fragment?",0.957090107678626,null,746363.125,"n1259",0.9618223727333841]
[206.042644181847,788.777536245492,486776.875,405171.75,271106.21875,3634.0234375,0,0,34344.9765625,18587.322265625,6942.74267578125,139917.671875,127892.6640625,302761.84375,193209.703125,255339,705651.875,46,"fragment?",0.950918475154775,null,705651.875,"n1260",0.8387497883887121]
[157.950370601691,790.811206054687,589280.75,523248.28125,444637.75,191151.15625,228763.3125,237130.03125,390947.96875,357363.15625,348352.375,351161.09375,332375.90625,400392.34375,375054.625,586197.5625,543900.375,46,"fragment?",0.909310940389954,null,589280.75,"n1261",0.7823660387146658]
[421.141652805479,793.772555881076,376518.1875,349596.90625,395907.59375,0,0,0,0,0,0,189055.984375,24347.361328125,113802.3828125,328225.34375,454367.25,549932.5,46,"potential bp",0.946070279209118,null,549932.5,"n1262",0.8775382253563722]
[231.056087260875,793.49521891276,432946.65625,370159.0625,481891.5625,0,0,0,0,0,0,323369.53125,253785.046875,282440.78125,296184.40625,382242.25,440639.1875,46,"fragment?",0.93398043617569,null,481891.5625,"n1263",0.9882569294954582]
[284.088560961804,797.294440375434,74496.796875,302298.5,439091,0,0,0,0,0,0,280804.875,128232.3515625,318742.90625,217644.34375,293526.3125,31950.869140625,46,"potential bp",0.957838822790748,null,439091,"n1264",0.7513620522060199]
[135.968480850053,793.67880859375,377462.3125,398028.03125,428759.8125,130081.328125,130017.3203125,133805.03125,164432.390625,175234.6875,163885.640625,322662.03125,296904.6875,340285.78125,366352.75,391569.90625,407659.875,46,"fragment?",0.949786403847114,null,428759.8125,"n1265",0.9845505869880862]
[502.106210250188,792.667331271701,310754.5,320103.96875,296974.28125,0,0,0,0,0,0,279807.875,151684.703125,249066,227682.0625,427824.15625,428147.71875,46,"potential bp",0.943815492949868,null,428147.71875,"n1266",0.9700013962762614]
[268.114698133269,794.323221842447,416288.9375,423245.53125,333774.9375,0,0,0,0,0,0,275672.53125,292719.375,425246.78125,296798.28125,391245.71875,413115.90625,46,"potential bp",0.954286369863479,null,425246.78125,"n1267",0.9825927467442311]
[251.052367072412,792.662997775607,316584.4375,349652.71875,353439,0,0,0,0,0,0,397870.375,316592.5,379781.3125,343919.09375,418684.78125,334949.53125,46,"potential bp",0.938559576799299,null,418684.78125,"n1268",0.9685453835370582]
[251.046012793716,791.907769097222,262606.53125,318213.09375,344906.6875,0,0,0,0,0,0,325940.625,212768.046875,273572.65625,282569.5625,292534.6875,415663.625,46,"potential bp",0.939185935060891,null,415663.625,"n1269",0.9796593809405585]
[112.016001499862,793.97646891276,284296.21875,273099.65625,250867.78125,23159.994140625,23098.4296875,25301.921875,23128.15234375,21418.064453125,20808.7578125,138044.5,247556.890625,386408.625,217009.09375,218772.1875,273525.75,46,"fragment?",0.930643754586387,null,386408.625,"n1270",0.9132916605362745]
[429.640527825043,794.622002495659,260123.828125,331852.125,363481.03125,0,0,0,0,0,0,226757.5625,206588.234375,320175,223646.71875,289090.1875,312857.40625,46,"potential bp",0.934710947102676,null,363481.03125,"n1271",0.9818721831973518]
[160.040872275263,793.496446397569,187395.328125,339891.25,334501.25,0,0,0,0,0,0,199838.8125,170069.59375,254830.59375,173061.359375,235342.1875,247324.21875,46,"fragment?",0.920641920411537,null,339891.25,"n1272",0.9518026094883504]
[209.061203727562,793.082444932725,210874.09375,242505.234375,319379.625,0,0,0,0,0,0,176471.703125,118516.375,229231.046875,209969.671875,266818.34375,219931.9375,46,"fragment?",0.910915702000355,null,319379.625,"n1273",0.9712788180240831]
[280.760905677863,795.295437282986,183470.484375,215229.96875,219903.25,0,0,0,0,0,0,68033.90625,16637.37890625,87034.125,199556.203125,279313.03125,265162.0625,46,"potential bp",0.884941102759238,null,279313.03125,"n1274",0.8735241872897838]
[175.019763614312,794.482896592882,141706.109375,109888.3984375,156524.640625,0,0,0,0,0,0,54842.0859375,255336.875,265251.21875,137781.25,142023.796875,164915.296875,46,"fragment?|C13 isotope #1",0.892926636205841,null,265251.21875,"n1275",0.7872549566489807]
[153.053124329038,794.641221788194,158310.421875,146770.703125,263685.5625,0,0,0,0,0,0,109616.6328125,108342.46875,126008.703125,141260.46875,125087.5,164547.03125,46,"fragment?",0.854253261917592,null,263685.5625,"n1276",0.9336183787293696]
[210.050843004348,792.667887369791,233533.75,212750.6875,247413.4375,0,0,0,0,0,0,222987.765625,120508.359375,232743.75,164405.921875,249121.765625,193537.65625,46,"fragment?",0.923021124246683,null,249121.765625,"n1277",0.9818419085417762]
[200.557673364183,793.240776909722,198329.96875,193870.015625,195318.734375,0,0,0,0,0,0,195506.015625,116905.34375,134702.4375,131141.703125,234949.265625,163155.734375,46,"fragment?",0.882597007374561,null,234949.265625,"n1278",0.9731766111422236]
[421.643296285121,793.350379943847,170664.140625,145791.6875,188690.890625,0,0,0,0,0,0,69387.578125,0,56277.04296875,111700.8984375,200383.046875,218823.265625,46,"potential bp",0.91075956961377,null,218823.265625,"n1279",0.8733167324351818]
[241.565351004834,792.526000976562,188715.71875,212741.984375,197874.046875,0,0,0,0,0,0,142890.046875,81683.390625,173351.828125,145930.03125,147030.078125,177880.28125,46,"potential bp",0.875511954114987,null,212741.984375,"n1280",0.9795955491562576]
[248.137134960128,790.987331814236,133323.53125,144183.75,189422.46875,0,0,0,0,0,0,157626.484375,114463.8359375,156357.15625,115849.28125,164698.265625,169871.171875,46,"244.12+H2|O18 isotope #1",0.934624205872686,null,189422.46875,"n1281",0.9835961083788303]
[858.279332684632,794.900444878472,186275.03125,142029.5,156534.328125,0,0,0,0,0,0,119436.90625,123685.2890625,140789.515625,94729.5078125,133894.46875,180711.109375,46,"potential bp",0.934331529875959,null,186275.03125,"n1282",0.9808352319450891]
[503.093725387431,793.220886230468,147372.90625,151877.4375,160909.890625,0,0,0,0,0,0,121854.296875,91602.6328125,144830.859375,135535.21875,168655.34375,130245.890625,46,"potential bp",0.891312025684637,null,168655.34375,"n1283",0.9871570942354432]
[267.096239202959,792.180414835611,67086.140625,164414.5,165572.0625,0,0,0,22627.302734375,16258.04296875,19405.486328125,133750.765625,118317.078125,129754.65625,131780.546875,143184.625,110066.8671875,46,"potential bp",0.881866721287824,null,165572.0625,"n1284",0.9075119332209793]
[219.129996393574,790.49567328559,129080.578125,164852,135432.625,0,0,0,0,0,0,163427.1875,139258.828125,164230.953125,93363.4609375,133071.09375,131573.265625,46,"fragment?|C13 isotope #1",0.939165056174233,null,164852,"n1285",0.9492270700210601]
[247.129888097681,794.77744547526,82858.734375,120144.5390625,141527.5625,0,0,0,0,0,0,93464.328125,90682.296875,157197.140625,82707.8828125,124860.0859375,131777.203125,46,"244.12+H2|N15 isotope #1",0.906613864282642,null,157197.140625,"n1286",0.9519058477095451]
[328.102491795568,791.395663791232,70604.703125,106707.5234375,81177.15625,0,0,0,0,0,0,141315.546875,97069.7421875,140135.859375,85737.171875,82300.0625,23535.91796875,46,"potential bp|C13 isotope #1",0.818852480191826,null,141315.546875,"n1287",0.784820344124486]
[174.058378006733,793.496439615885,97751.6484375,95889.7421875,140256.421875,0,0,0,0,0,0,75860.3125,51946.05859375,133735.015625,59745.28515625,99856.1796875,132319.6875,46,"fragment?",0.845291482820524,null,140256.421875,"n1288",0.9517147244654259]
[244.117052405743,794.224446614583,105271.484375,130611.6953125,134014.40625,0,0,0,0,0,0,108426.3359375,112623.9609375,117328.015625,102632.390625,127313.6953125,61329.0546875,46,"246.13-H2",0.914011838665153,null,134014.40625,"n1289",0.9275769405325078]
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[251.547272888952,793.20678032769,86153.7109375,100598.4375,117420.0859375,0,0,0,0,0,0,108624.8359375,76289.609375,60344.4296875,68863.96875,85125.859375,98744.375,46,"potential bp",0.823054979966024,null,117420.0859375,"n1291",0.9613650417084186]
[95.9714941439446,790.41826171875,67572.5,70668.875,92607.5234375,21847.30078125,22970.8671875,22432.69921875,33801.73828125,32520.275390625,32489.80078125,78667.3984375,53484.7890625,65435.83203125,63550.2890625,82970.0078125,77796.0546875,46,"fragment?",0.849372165591989,null,92607.5234375,"n1292",0.9564350146435576]
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[206.990836315299,749.080885145399,1964094.5,3607949.25,2624096.5,0,0,0,0,0,0,2311134.75,2618355.5,4249890,2142770,2832167,1621077,47,"2M+Na",0.956689068478033,null,4249890,"n1295",0.9353605661526304]
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[304.967805826885,748.257229275173,902385,1297421.625,851188.5,0,0,0,0,0,0,1138899.25,809243.8125,1669595.5,780362.3125,1262405.5,832423.875,47,"potential bp",0.947803492590342,null,1669595.5,"n1297",0.9423881282955779]
[186.012265534892,749.493557400173,755180.0625,742241.25,479666.625,0,0,0,0,0,0,611643.0625,841978.375,880671.3125,389101.21875,500706.84375,622003.25,47,"bp|C13 isotope #1",0.920540221744061,null,880671.3125,"n1298",0.9827201038436238]
[145.085122775575,749.629896375868,873658.5,765136.9375,826369.5625,0,0,0,0,0,0,598380.8125,465039.34375,641103.75,521117.40625,660052.8125,598833.5,47,"fragment?",0.944001934218101,null,873658.5,"n1299",0.9190581505506749]
[370.017856779258,748.394558376736,534725.625,411512.125,414227.375,0,0,0,0,0,0,424841.53125,488070.65625,706938.125,203990.46875,155404.875,362474.75,47,"2-mer",0.863278672415312,null,706938.125,"n1300",0.9524137973439959]
[228.972982903983,749.63099500868,214218.890625,547177.25,394471.875,0,0,0,0,0,0,217419.53125,286981.0625,645673.6875,272193.875,625706.1875,72410.2421875,47,"potential bp",0.849712953867497,null,645673.6875,"n1301",0.7678742251677414]
[326.949796827182,748.395005967882,153164.296875,367456.03125,306083.6875,0,0,0,0,0,0,363030.5625,230949.65625,459708.09375,355569.3125,557497.6875,171940.453125,47,"potential bp",0.854898962738017,null,557497.6875,"n1302",0.8079718028794861]
[373.047129268118,747.867881774902,166249.875,105739.75,264299.4375,0,0,0,0,0,0,318914.90625,241280.96875,475505.46875,184701.265625,0,208264.796875,47,"potential bp",0.856099309770114,null,475505.46875,"n1303",0.8437441577693421]
[402.944754584366,748.808885362413,140249.1875,354994.5625,398448.59375,0,0,0,0,0,0,375962.96875,254041.171875,435470.21875,205864.375,391446.21875,364755.6875,47,"potential bp",0.898315511070158,null,435470.21875,"n1304",0.9142014433064449]
[190.986484997181,749.632222493489,230689.390625,417791.84375,346378.96875,0,0,0,0,0,0,196735.609375,194530.5,326942.09375,352426.90625,344349.59375,219625.1875,47,"potential bp",0.941874936763662,null,417791.84375,"n1305",0.8620602385504315]
[187.013133780993,749.495564778645,244317.703125,275812.65625,314665.5,0,0,0,0,0,0,253069.09375,274901.3125,402927.75,160167.171875,174673.6875,213465.375,47,"bp|O18 isotope #1",0.85091311453781,null,402927.75,"n1306",0.9759088782912623]
[117.042584276807,587.995202636718,{"v":23320110,"d":"2.33E+07"},{"v":24515130,"d":"2.45E+07"},{"v":21435406,"d":"2.14E+07"},12918.228515625,11999.2314453125,13052.9873046875,165845.140625,142861.40625,144836.78125,{"v":20446276,"d":"2.04E+07"},{"v":21802470,"d":"2.18E+07"},{"v":23740928,"d":"2.37E+07"},{"v":18721542,"d":"1.87E+07"},{"v":22882418,"d":"2.29E+07"},{"v":24248308,"d":"2.42E+07"},48,"bp",0.993649052746572,1,24515130,"n1307",0.9999999999999999,"117:100"]
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[115.026908386552,587.716735839843,717973.25,782111.625,447205.375,10297.697265625,12912.2470703125,10840.8154296875,25418.8515625,25328.609375,19314.755859375,417067.34375,331468.15625,603727.8125,629082.375,672682.75,741994.75,48,"double bond",0.96928714683819,null,782111.625,"n1309",0.9442235217043938]
[155.019422342354,724.361782497829,9245622,{"v":16747285,"d":"1.67E+07"},{"v":15576636,"d":"1.56E+07"},0,0,0,0,0,0,{"v":11868541,"d":"1.19E+07"},{"v":10105427,"d":"1.01E+07"},{"v":14916839,"d":"1.49E+07"},{"v":14487246,"d":"1.45E+07"},{"v":24105918,"d":"2.41E+07"},8431704,49,"bp",0.989914781006259,1,24105918,"n1310",1,"155:100_116:70_89:54_228:37_320:22_195:19_232:14_310:14_163:9_361:8_191:8_217:6"]
[116.010919508221,726.316720145089,{"v":15953798,"d":"1.60E+07"},{"v":15508868,"d":"1.55E+07"},{"v":12804599,"d":"1.28E+07"},78120.734375,75820.4609375,74390.0703125,65460.328125,68192.9453125,73776.78125,0,{"v":12087003,"d":"1.21E+07"},{"v":16892556,"d":"1.69E+07"},8151508.5,{"v":10638605,"d":"1.06E+07"},{"v":11122349,"d":"1.11E+07"},49,"fragment?",0.968810004185217,null,16892556,"n1311",0.7511966110346514]
[89.0476016577554,724.357405598958,{"v":10392346,"d":"1.04E+07"},{"v":13102838,"d":"1.31E+07"},{"v":10288009,"d":"1.03E+07"},5695.83251953125,5147.48876953125,4396.44287109375,299575.34375,261585.484375,241280.671875,7839470.5,7152571,{"v":10857069,"d":"1.09E+07"},8929594,9199819,{"v":11057137,"d":"1.11E+07"},49,"fragment?",0.964193166020647,null,13102838,"n1312",0.8720798772657203]
[228.122288844677,724.2247789171,7766803.5,8175273,8971343,0,0,0,0,0,0,7405151,7214915.5,8367457,6420261.5,8578298,7888859,49,"potential bp",0.97588325154943,null,8971343,"n1313",0.9089782907805141]
[320.122027250578,722.990105523003,4786414.5,5351670,4750598,0,0,0,0,0,0,4679117.5,4485340,4867378,3604996.5,3931476.25,5102450,49,"potential bp",0.95967673532792,null,5351670,"n1314",0.8444560617251098]
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[157.073999264332,438.13046875,287085.59375,329780.21875,309666.4375,11319.98046875,23221.494140625,19599.29296875,40524.26953125,29836.349609375,38953.1328125,428317.90625,316055.15625,348505.625,235319.046875,277943.34375,350463.9375,59,"potential bp",0.951609935388729,null,428317.90625,"n1432",0.9718346991241676]
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[406.242950241132,438.081217447916,201646.921875,301930.90625,201928.71875,0,0,0,0,0,0,145825.53125,157975.140625,201907.53125,171291.40625,202303.078125,258215.0625,59,"potential bp",0.956782476369376,null,301930.90625,"n1434",0.9640928665740558]
[397.152072222812,437.384114583333,197619.515625,219186.203125,229635.09375,0,0,0,0,0,0,177494.46875,128553.671875,193341.265625,187284.484375,277658.5625,258098.515625,59,"potential bp",0.960887872442831,null,277658.5625,"n1435",0.9695497513442894]
[276.1306200369,436.412777370876,207993.328125,272895.59375,227914.640625,0,0,0,0,0,0,115953.546875,129604.7578125,175099.546875,160011.609375,214037.1875,254008.03125,59,"273.11+H2|C13 isotope #1",0.941472695538203,null,272895.59375,"n1436",0.9501809124221781]
[225.047442182864,435.826887342664,224311.34375,222188.484375,258701.921875,0,0,0,0,0,0,198648.5,175712.671875,235516.734375,224085.453125,235874.421875,242579.28125,59,"potential bp",0.94638327796028,null,258701.921875,"n1437",0.9846922802153484]
[194.044233173197,440.337219238281,195553.125,221819.046875,229454.03125,0,0,0,0,0,0,214648.375,180206.84375,213561.6875,206821.921875,196193.265625,233515.484375,59,"potential bp|C13 isotope #1",0.953724099836426,null,233515.484375,"n1438",0.9929650500242375]
[256.094127443494,443.427603149414,163996.4375,163278.125,215796.234375,0,0,6362.42041015625,0,0,0,59141.28125,46386.1640625,55985.4140625,162378.71875,178379.671875,145128.3125,59,"potential bp",0.947052244710744,null,215796.234375,"n1439",0.8373629616781505]
[168.042318708997,440.679247538248,141476.90625,128720.640625,135111.34375,7588.71630859375,5439.81689453125,0,16803.103515625,0,0,123294.6484375,135221.296875,169450.8125,133256.140625,205214.78125,175434.828125,59,"potential bp",0.953985491103718,null,205214.78125,"n1440",0.9505847846347367]
[196.082311250858,441.200225830078,145863.03125,200245.5,149393.375,0,0,0,0,0,0,138054.734375,147454.453125,180689.84375,150238.375,168699.078125,188756.59375,59,"potential bp",0.954207110275505,null,200245.5,"n1441",0.9819217889539892]
[237.096092238825,439.386111789279,173531.640625,151657.25,149230.390625,0,0,0,0,0,0,129385.7734375,166027.125,153750.21875,180108.546875,142897.8125,171516.375,59,"potential bp",0.926606973597242,null,180108.546875,"n1442",0.9631685378755745]
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[195.036764421147,441.326219346788,110858.8984375,112257.859375,128919.03125,0,0,0,0,0,0,152317.75,177865.53125,130333.0234375,125625.375,129259.921875,154872.21875,59,"potential bp|S34 isotope #1",0.89012305150393,null,177865.53125,"n1444",0.9450572967805636]
[367.141503232696,441.033664279513,110848.1875,146674.828125,111287.7578125,0,0,0,0,0,0,155242.875,102438.2109375,144568.140625,130671.546875,119965.140625,156817.21875,59,"potential bp",0.910677552321792,null,156817.21875,"n1445",0.9833824396113529]
[376.196009237967,443.757331000434,68971.1328125,146355.109375,115138.03125,0,0,0,0,0,0,68394.25,86175,80099.2890625,79457.2578125,81820.4140625,84188.203125,59,"potential bp",0.892118367850504,null,146355.109375,"n1446",0.933938746986318]
[237.063752787718,443.488884819878,79701.5,120693.5546875,72247.6171875,0,0,0,0,0,0,50078.5390625,50823.7578125,22488.078125,98335.15625,110335.8359375,100340.4921875,59,"potential bp",0.911732034795474,null,120693.5546875,"n1447",0.8722856201101601]
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[145.118416457441,258.753535970052,1368758.375,1137516.75,1047358.0625,249919.234375,322548.5,314434.71875,601931.5625,582359.875,595575.4375,1363907.75,1084431.25,1141582,794720.375,772877.5625,692963.5,61,"bp|C13 isotope #1",0.951133683305194,null,1368758.375,"n1451",0.9968710586142523]
[272.173707263394,259.096223619249,1246724.5,1235570.375,1256072.875,0,0,0,0,0,0,1036575,922741.375,1302050.75,938028.0625,1052199.75,1118820.5,61,"potential bp",0.972062853428491,null,1302050.75,"n1452",0.8446291494467064]
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[201.136633772834,258.403111775716,238965.8125,251706.078125,315294.65625,0,0,0,0,0,0,189162.578125,302441.25,337969.1875,199159.78125,265223.0625,263310.4375,61,"glycine (-H2O)",0.949936325407342,null,337969.1875,"n1454",0.7904325396559616]
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[243.183645294747,258.930801391601,306108.9375,241909.375,284213.5,28761.353515625,36026.35546875,34137.53515625,33265.87890625,44687.70703125,37725.34375,225048.859375,263783.71875,271776.125,35229.82421875,57509.23046875,50518.4140625,61,"potential bp",0.947647648177631,null,306108.9375,"n1456",0.8917157022854515]
[290.130182736065,264.095221625434,249667.25,223840.625,240117.6875,0,0,0,0,0,0,198634.3125,164803.390625,251467.03125,215740,254642.59375,217921.09375,61,"potential bp",0.956678375644356,null,254642.59375,"n1457",0.8039039533467996]
[284.173636963213,257.713448418511,212782.15625,222356.4375,233147.703125,0,0,0,0,0,0,197276.828125,228756.578125,247362.046875,140816.828125,194619.453125,195751.03125,61,"potential bp",0.94054244160748,null,247362.046875,"n1458",0.8592205235872374]
[131.102712101147,264.707000732421,173134.734375,177627.8125,185520.59375,18732.04296875,20334.396484375,26253.72265625,38408.640625,53659.34765625,55154.31640625,157148.921875,162411.390625,200732.09375,120437.0390625,181595.578125,159126.859375,61,"methylation (-H2O)|C13 isotope #1",0.940881129186547,null,200732.09375,"n1459",0.8692464158703115]
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[227.18872851402,256.260164896647,128360.4921875,97224.8984375,141551.4375,0,0,0,0,0,0,52333.828125,77061.9375,54180.69140625,0,0,0,61,"potential bp",0.903518152527883,null,141551.4375,"n1461",0.7735129289928128]
[150.10445192928,257.549401855468,79712.9609375,69580.453125,91422.6328125,28826.576171875,37354.76171875,40847.8046875,64365.9375,48387.51171875,47622.4375,68595.2734375,83567.4765625,77159.9921875,64172.37109375,83460.5234375,47013.9609375,61,"potential bp",0.963224471718728,null,91422.6328125,"n1462",0.8216354712237118]
[186.125671369924,259.510000610351,84230.8046875,46050.9921875,59860.33203125,13026.4990234375,16675.837890625,20584.091796875,31721.203125,26169.099609375,32143.8046875,56520.8515625,64260.1796875,63934.984375,30236,22715.68359375,43736.33984375,61,"+/-COCH2",0.874576685597096,null,84230.8046875,"n1463",0.9003333332702564]
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[274.105300481711,262.250864664713,51660.66015625,47380.03125,47611.8984375,16637.248046875,21445.15625,26902.275390625,33397.4921875,39742.6171875,42654.07421875,50876.5546875,75780.4921875,54158.30078125,51590.015625,34136.15625,43738.12109375,61,"potential bp",0.887677371677411,null,75780.4921875,"n1465",0.7913623723090996]
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[621.061565378848,783.662780761718,1298243,1208406,1188612.5,0,0,0,0,0,0,933175,800797.625,1166431.375,819449.875,1016767.375,1167917.625,62,"potential bp",0.965442364421599,null,1298243,"n1469",0.8171838762680816]
[245.9596692325,781.999884711371,175014.796875,168855.4375,96693.375,0,0,0,0,0,0,83859.65625,74272.1015625,137884.578125,108766.375,118320.8046875,1050924,62,"potential bp",0.861848378299666,null,1050924,"n1470",0.8839468729013545]
[168.985724449643,781.436998155382,233286.4375,281183.1875,192479.484375,0,0,0,0,0,0,166272.703125,123511.5703125,203911.8125,206026.171875,228714.296875,592932.4375,62,"bp|C13 isotope #1",0.924370438423638,null,592932.4375,"n1471",0.9957330276143177]
[189.96437024424,781.292670355902,309787.3125,349087.4375,256751.421875,0,0,0,0,0,0,188193.140625,201399.859375,302281.15625,345282.9375,384714.8125,339411.65625,62,"2M+Na",0.940459477427969,null,384714.8125,"n1472",0.8425215477635252]
[310.530602975426,783.525221082899,257955.265625,256026.953125,252771.890625,0,0,0,0,0,0,279441.5,213971.1875,269720.09375,178251.734375,236244.71875,260442.34375,62,"potential bp",0.940622601942877,null,279441.5,"n1473",0.7855208417898164]
[622.064868634746,784.07822672526,242206.375,236458.734375,236320.21875,0,0,0,0,0,0,194993.453125,202333.265625,265424.625,181662.5,229885.140625,257836.859375,62,"potential bp|C13 isotope #1",0.921656424256511,null,265424.625,"n1474",0.828881911260614]
[169.986610518644,781.156555175781,78564.890625,91803.4765625,62947.86328125,0,0,0,0,0,0,45745.0234375,49237.47265625,107819.7421875,58584.21875,82607.3046875,207203.484375,62,"bp|O18 isotope #1",0.801320731169721,null,207203.484375,"n1475",0.9833945857433405]
[272.03345647779,783.534444173177,66661.140625,92978.421875,65874.6796875,0,0,0,0,0,0,83764.171875,55806.90625,75227.84375,75721.65625,78618.046875,78490.421875,62,"potential bp",0.892788363763486,null,92978.421875,"n1476",0.7937926188709143]
[192.027080515227,808.816666666666,3571124.75,2780249.25,3220417.25,5780.07080078125,5893.6484375,5382.33837890625,20853.240234375,20997.4921875,20071.03515625,2075142.375,{"v":13931616,"d":"1.39E+07"},{"v":14877261,"d":"1.49E+07"},2290316.25,2711055,5951244,63,"bp",0.972739367836513,1,14877261,"n1477",1,"192:100_193:7"]
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[229.982852675691,806.870143345424,0,58627.73828125,99353.859375,0,0,0,0,0,0,44117.97265625,133006.078125,287882.9375,40991.91796875,58823.53125,0,63,"2M+K",0.924236325856707,null,287882.9375,"n1479",0.8513772195952051]
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[350.620377532652,806.495327419704,110122.328125,101940.390625,107107.46875,0,0,0,0,0,0,89701.890625,100619.5546875,207819.53125,102261.6640625,105197.9453125,95834.40625,63,"potential bp",0.892390090741433,null,207819.53125,"n1481",0.7702000129418355]
[213.996460032607,806.617378234863,37285.2265625,50220.48046875,41008.28125,0,0,0,0,0,0,44540.30859375,125195.890625,153138.953125,33212.50390625,0,56675.18359375,63,"potential bp",0.947211083115914,null,153138.953125,"n1482",0.9659797954926549]
[126.042930440217,440.614919809194,{"v":10753394,"d":"1.08E+07"},{"v":13874336,"d":"1.39E+07"},{"v":14735860,"d":"1.47E+07"},6358.681640625,0,0,97862.921875,105386.0390625,81722.625,1801518,617770.625,841006.25,8869282,{"v":11655714,"d":"1.17E+07"},{"v":10101577,"d":"1.01E+07"},64,"bp",0.972245756997491,1,14735860,"n1483",1,"126:100_127:6"]
[127.046295029959,439.120501708984,597881.625,863032.125,940838.75,0,0,0,9452.83984375,0,0,115819.8359375,29739.673828125,76278.265625,523075.40625,653188.375,569302.0625,64,"bp|C13 isotope #1",0.962787833469653,null,940838.75,"n1484",0.9969362748928225]
[205.073884638645,435.298444959852,352103,396206.5,324069.96875,0,0,0,0,0,0,120896,92757.5625,221622.390625,277563.03125,322624.59375,352123.8125,64,"potential bp",0.937706239612542,null,396206.5,"n1485",0.9256126962516183]
[397.185052308378,446.448109944661,106337.453125,87204.046875,85248.28125,0,0,0,0,0,0,72176.3359375,44776.28515625,71336.5234375,73940.3359375,72091.5703125,114001.9765625,64,"potential bp",0.888114699840708,null,114001.9765625,"n1486",0.8051769908366623]
[127.039985428581,443.039835611979,98706.3828125,105905.5546875,113428.9453125,0,0,0,0,0,0,0,0,0,75307.3671875,101973.78125,82987.3046875,64,"bp|N15 isotope #1",0.911536640925753,null,113428.9453125,"n1487",0.9925105613517995]
[103.063279649175,754.511328125,{"v":12206266,"d":"1.22E+07"},{"v":14487078,"d":"1.45E+07"},{"v":13530132,"d":"1.35E+07"},66103.1171875,66052.859375,65891.140625,1300562.875,1156413.75,1040503.125,9730735,9611089,{"v":12225929,"d":"1.22E+07"},9683203,{"v":13299356,"d":"1.33E+07"},{"v":11649053,"d":"1.16E+07"},65,"bp",0.979299543852363,1,14487078,"n1488",1,"103:100_278:58_117:30_165:21_204:20_147:17_226:9_258:8_404:8_279:6_146:6"]
[278.074909852134,757.35999891493,8347629.5,5714994,6328382.5,0,0,0,0,0,0,6695822,7118443,6284570,4089918,3819226.5,5369464.5,65,"potential bp",0.975040743709921,null,8347629.5,"n1489",0.9058061782622671]
[117.078979369281,757.52646891276,857812,4299211,3177383.75,4036.80102539062,4006.49243164062,9305.2392578125,59203.75390625,47799.98046875,42939.82421875,1175855.25,3793606.25,1732755.25,954857.8125,1214888.125,3261786.5,65,"methylation (-H2O)",0.895328048917378,null,4299211,"n1490",0.7727330859395852]
[165.079043040495,755.212163289388,1806549.625,2175850.5,2082634.375,0,0,0,49551.984375,27234.52734375,33620.2890625,1402844.5,1341537.25,3008544.25,1021649.8125,1173904,2160609.25,65,"potential bp",0.826260604060582,null,3008544.25,"n1491",0.9123002533181094]
[204.111090012523,756.526224772135,2474113.25,2947708.25,2538380.25,0,0,0,0,0,0,2265723,2038701.625,2696010.25,2248703.25,2689488.75,2347171.5,65,"potential bp",0.981151141163428,null,2947708.25,"n1492",0.9920296953976244]
[147.016773010352,755.280225965711,1890650.5,1325897.875,1603136.5,0,0,0,0,0,0,1713937.375,1333365.5,1258005.25,1179598.25,1178047.125,2443341.25,65,"potential bp",0.960514040154669,null,2443341.25,"n1493",0.8958972607193117]
[225.923178398722,750.737230088975,198630.03125,646438.375,456871.65625,0,0,0,0,0,0,336855.34375,197694,571989.875,667468.625,1234286.875,186104.46875,65,"potential bp",0.846922091078359,null,1234286.875,"n1494",0.753825420357525]
[258.132872523024,756.663560655382,1062951.875,1141926,1026383.4375,0,0,0,0,0,0,785161.875,742449.5,884445.5,957906.3125,910406.75,1041423.625,65,"potential bp",0.95907697912376,null,1141926,"n1495",0.9839213433550075]
[404.002301087635,760.401000976562,522918.9375,561615.8125,907323.6875,0,0,0,0,0,0,967235.5,785430.75,1087706.125,720847.3125,970062.375,999985.75,65,"potential bp",0.953198124219359,null,1087706.125,"n1496",0.9037025963026001]
[279.078322877161,756.805670844184,901366,523485.5,573998.875,0,0,0,0,0,0,697255.9375,723843.25,720662.6875,400296.125,491187.1875,553972.9375,65,"potential bp|C13 isotope #1",0.951838422248191,null,901366,"n1497",0.90036792451424]
[146.021541892285,752.973924909319,712014.3125,781975.3125,826006.1875,5932.58154296875,5735.12060546875,4645.06884765625,7250.14794921875,0,5743.5087890625,535891.4375,588507.375,803531.1875,617420.1875,761527.9375,616210.625,65,"potential bp",0.929980437605486,null,826006.1875,"n1498",0.9915001847242175]
[162.064060922311,756.659891764322,507012.625,664952.25,551916.5,0,0,0,0,0,0,514175.09375,424610.3125,497192.78125,421988.875,590028.5,395424.15625,65,"potential bp",0.952951964396899,null,664952.25,"n1499",0.9852117354406594]
[300.057042045034,756.94677734375,355351.875,590031.6875,467775.125,0,0,0,0,0,0,313499.4375,311076.46875,545801.25,374780.78125,552441.75,290035.75,65,"potential bp",0.942843455531601,null,590031.6875,"n1500",0.9663317043174189]
[104.066644921836,755.098175048828,422651.6875,582685,516253,0,0,0,60642.24609375,59121.0078125,51769.8984375,378065.90625,347765.34375,456617.6875,376795.625,552044.0625,419762.71875,65,"bp|C13 isotope #1",0.954705367747517,null,582685,"n1501",0.995438841667499]
[385.04011020876,760.12601047092,314605.78125,482095.03125,412678.125,0,0,0,0,0,0,139978.25,273144.875,334454.6875,282345.78125,381315.6875,188950.25,65,"potential bp",0.893348349131063,null,482095.03125,"n1502",0.9510059317605803]
[153.934368851899,755.007995605468,311213.09375,324251.28125,337200.875,0,0,0,0,0,0,400414.1875,260834.390625,312068.125,227604.203125,315315.34375,452932.78125,65,"potential bp",0.94656841354723,null,452932.78125,"n1503",0.9390434336955015]
[164.04741342918,754.861089070638,362244.75,348310.6875,283426.875,0,0,0,15807.9267578125,16578.642578125,7970.55322265625,263042.5,217491.546875,258588.5,251642.390625,292484.46875,414527.4375,65,"potential bp",0.938466234468987,null,414527.4375,"n1504",0.9593292083314736]
[194.042652554256,759.67813313802,393855.21875,230675.90625,267880.3125,5492.1396484375,5077.3193359375,6378.55419921875,5437.5595703125,7765.1943359375,6867.6357421875,276081.4375,321352.09375,221380.953125,218227.546875,181140.90625,261466.671875,65,"potential bp",0.918557344055972,null,393855.21875,"n1505",0.8909889832130411]
[197.035838890936,756.334584554036,393151.3125,307341.59375,304904.53125,0,0,3652.3037109375,0,6534.95751953125,4910.802734375,255068.234375,286387.65625,328688.25,263298.03125,304790.84375,352702.4375,65,"potential bp",0.894695658203986,null,393151.3125,"n1506",0.9709772227508505]
[149.068805266518,760.4054429796,277882.15625,376545.625,267642.46875,0,0,0,0,0,0,234980.125,172579.765625,329258.5625,257775.9375,276708.65625,227672.71875,65,"formic acid",0.936266561150605,null,376545.625,"n1507",0.976801256609389]
[205.114293472332,756.255445692274,213026.3125,354053.75,321178.28125,0,0,0,0,0,0,177150.671875,209533.890625,224184.796875,193798.28125,265618.03125,188707.203125,65,"potential bp|C13 isotope #1",0.940574940214657,null,354053.75,"n1508",0.9768331698504781]
[137.95675211341,754.322882758246,265701.9375,273070.25,232082.609375,0,0,0,0,0,0,272426.96875,232987.875,227427.140625,265772.59375,221131.65625,303386.15625,65,"potential bp",0.944596345256737,null,303386.15625,"n1509",0.9514755780651079]
[85.0526322486172,754.564202880859,96940.421875,137277.328125,135165.109375,0,0,0,0,0,4357.62548828125,107138.859375,84542.8359375,174166.203125,83489.2578125,116102.0625,130379.375,65,"minus h2o",0.840762764882086,null,174166.203125,"n1510",0.9598721022026006]
[160.084785128785,590.627864583333,{"v":13771918,"d":"1.38E+07"},{"v":14252847,"d":"1.43E+07"},{"v":11898758,"d":"1.19E+07"},9069.931640625,5229.4638671875,12904.228515625,24849.4140625,20944.125,23233.265625,9363940,{"v":11422045,"d":"1.14E+07"},{"v":11651409,"d":"1.17E+07"},{"v":11682919,"d":"1.17E+07"},{"v":12377964,"d":"1.24E+07"},{"v":13223189,"d":"1.32E+07"},66,"bp",0.987189147374027,1,14252847,"n1511",0.9999999999999998,"160:100_220:9_231:9_161:7_158:6_233:6"]
[220.08477216836,586.197116427951,1067541.75,1331862.625,1314935.875,0,0,0,0,0,0,877381.125,710340.1875,1035854.0625,914119.625,1320470.625,1115564.875,66,"potential bp",0.972430811300098,null,1331862.625,"n1512",0.9713782960562459]
[231.121900464666,586.472452799479,997216.75,1258158.125,1071326.25,0,0,0,0,0,0,752501.625,769686.6875,931793.6875,841979.4375,1017866,984320.4375,66,"potential bp",0.964478077903577,null,1258158.125,"n1513",0.9896061949629853]
[161.088168488634,584.959771050347,924469.9375,928057.125,774099.25,0,0,0,0,0,0,677192.9375,740514.0625,794422.9375,733548.75,826668.4375,1005462.5,66,"bp|C13 isotope #1",0.968556433178205,null,1005462.5,"n1514",0.9958586218512756]
[158.032696589832,588.407443576388,629762.0625,728892.6875,809112.5,0,0,0,0,0,0,376882.25,363738.25,395412.28125,581829.875,574429.5,502734.625,66,"fragment?",0.965187951814836,null,809112.5,"n1515",0.9461960912379056]
[233.101189401369,589.240220811632,678723.125,796735.5625,754528.1875,0,0,0,0,0,0,561683.6875,514735.59375,635396.5625,697864.9375,689739,626158.8125,66,"potential bp",0.957675051316234,null,796735.5625,"n1516",0.9865820738054599]
[247.116837122798,588.960998535156,507535.75,712143.9375,532668.4375,0,0,0,0,0,0,461013.21875,437600.375,474066.96875,485026.0625,586971.5,527331.9375,66,"potential bp",0.953865943173477,null,712143.9375,"n1517",0.9858317136478494]
[214.131851478769,584.701243082682,410357.15625,535978.6875,441158.125,0,0,0,16319.21875,17974.05859375,16837.08984375,389367.25,351886.53125,417907.875,364628,481603.65625,471805.28125,66,"potential bp",0.955103240569356,null,535978.6875,"n1518",0.9864957996572145]
[310.102805794883,587.583333333333,298762.03125,352273,303766.8125,0,0,0,0,0,0,233179.484375,195826.953125,208562.640625,296942.09375,329385.6875,256442.78125,66,"potential bp",0.902726294109704,null,352273,"n1519",0.9743712241931886]
[393.120818414007,587.029561360677,224405.765625,333697.5625,235801.1875,0,0,0,0,0,0,196731.734375,167673.09375,196944.4375,228463.71875,263482.125,241391.609375,66,"potential bp",0.892938463595194,null,333697.5625,"n1520",0.9767398169113257]
[238.047821578313,584.95678032769,303703.28125,294146.34375,259429.25,0,0,0,0,0,0,187148.109375,157241.890625,283497.78125,263055.46875,293712.96875,269061.125,66,"potential bp",0.94681006391719,null,303703.28125,"n1521",0.9799325168246621]
[185.068815716788,593.209130859375,262143.171875,264485.53125,291366.25,11618.4462890625,11105.9267578125,10630.880859375,22530.818359375,21273.099609375,18592.71875,248310.5625,191644.703125,294157.6875,212161.25,254351.75,244744.84375,66,"potential bp",0.931541931585547,null,294157.6875,"n1522",0.9700765723320733]
[155.058217100335,585.160664876302,280621.125,267862.21875,249578.609375,0,0,0,16873.8515625,14756.2314453125,16293.908203125,195073.78125,179130.640625,248987.390625,179587.453125,202003.703125,199339.21875,66,"fragment?",0.928640918388331,null,280621.125,"n1523",0.9758048965313321]
[204.063571635289,589.515690730168,153529.078125,121890.21875,168774.5,3369.22314453125,4474.03125,0,6423.4677734375,4558.97998046875,0,106183.78125,105490.3046875,181103.34375,134975.484375,167872.609375,149895.9375,66,"potential bp",0.868918345732333,null,181103.34375,"n1524",0.9582883577602186]
[161.08190905443,585.785556369357,131077.71875,131634.203125,118449.96875,0,0,0,0,0,0,77569.4609375,121898.0234375,96282.3671875,107491.9609375,107504.8984375,146147.34375,66,"bp|N15 isotope #1",0.802914163588282,null,146147.34375,"n1525",0.9892996309786489]
[240.061466341905,892.029222276475,{"v":11161961,"d":"1.12E+07"},{"v":10172619,"d":"1.02E+07"},8926899,0,0,0,0,0,0,9120746,{"v":10300538,"d":"1.03E+07"},{"v":13567563,"d":"1.36E+07"},6217686.5,7923129,8529145,67,"bp",0.978138873092487,2,13567563,"n1526",1.0000000000000002,"240:100_267:23_533:20_241:18_480:16_532:14_266:6"]
[266.517021862881,890.870992024739,2267682.25,2527614.5,1923736.75,0,0,0,0,0,0,2052584.125,2162732.5,3075951.75,1418955.375,1721467.25,1899736.25,67,"potential bp|N15 isotope #1",0.966095089631808,null,3075951.75,"n1527",0.9960095306558552]
[533.034434936534,891.279005262586,1934599.25,2276255.5,1662408.125,0,0,0,0,0,0,1683847.875,1757338.625,2677566,1108292.875,1555715,1856736,67,"potential bp|N15 isotope #2",0.968997044678243,null,2677566,"n1528",0.9902668696181328]
[240.563248927956,892.007995605468,2102000.25,1888027,1535051.875,0,0,0,0,0,0,1955952.25,1940518.125,2419793.75,1134589.625,1579107.25,1642556.75,67,"bp|C13 isotope #1",0.983030780806753,null,2419793.75,"n1529",0.9958221309726851]
[480.122815728298,892.023776584201,1982667.875,1679511.25,1358296,0,0,0,0,0,0,1524336.75,1686131.375,2204627.25,995784.125,1262419.375,1549314.125,67,"2-mer",0.982845398372607,null,2204627.25,"n1530",0.9971689224600284]
[532.037563905077,895.024556477864,1373423.875,1330203.875,635462.5625,0,0,0,0,0,0,836676.1875,1360175.875,1869842.375,381995.6875,487071.1875,807795.3125,67,"potential bp|N15 isotope #1",0.975836381470908,null,1869842.375,"n1531",0.9420866889412606]
[266.018645346078,894.045010036892,503671.3125,581234.25,267998.0625,0,0,0,0,0,0,406886.40625,579422.375,866553.0625,176295.3125,244544.109375,325413.6875,67,"potential bp",0.956961598667604,null,866553.0625,"n1532",0.9398173674222327]
[267.018723546784,891.33310953776,482263.5625,500082.34375,400112.4375,0,0,0,0,0,0,393810.53125,421797.15625,657379.5625,298039.71875,372666.0625,352653.5,67,"potential bp",0.968537790283668,null,657379.5625,"n1533",0.9947707815537941]
[534.037778175125,891.181003146701,402797.34375,484548.78125,359930.21875,0,0,0,0,0,0,352801.4375,383847.625,557639.6875,240689.109375,313701.5,395109.8125,67,"potential bp|C13 isotope #1",0.968502216089796,null,557639.6875,"n1534",0.9902862884535852]
[241.064032026724,892.491997612847,463614.6875,387055.625,354093.5,0,0,0,0,0,0,360567.34375,406082.5625,539708.4375,250843.640625,334707.8125,379544.6875,67,"potential bp",0.975506559047979,null,539708.4375,"n1535",0.9979355271987124]
[200.055963220837,891.750664605034,431251.53125,408242.6875,361883.4375,0,0,0,0,0,0,354568.5,366658.625,508373.71875,249396.703125,309130.71875,341333.96875,67,"fragment?",0.972424074380932,null,508373.71875,"n1536",0.9981771470280384]
[481.126323904541,892.19499376085,344376.90625,329957.28125,278359.84375,0,0,0,0,0,0,281157.125,349660.40625,387877,223619.96875,247899.140625,310094.09375,67,"2-mer|C13 isotope #1",0.969805271297091,null,387877,"n1537",0.993427820810952]
[443.049930027946,895.34789360894,197118.46875,289116.90625,147493.78125,0,0,0,0,0,0,177583.9375,226934.359375,380237.625,65167.40234375,96167.859375,140713.1875,67,"potential bp",0.959534922073634,null,380237.625,"n1538",0.93092144657746]
[570.990937064227,890.451789008246,140690.296875,321095.59375,263116.84375,0,0,0,0,0,0,240876.109375,178715.0625,304193.0625,153404.84375,201560.109375,101233.2421875,67,"potential bp|N15 isotope #1",0.956717825325761,null,321095.59375,"n1539",0.9055394479047375]
[124.953683776709,889.160247802734,267960.90625,235238.328125,215096.765625,3445.94604492187,3930.49951171875,3576.17163085937,0,0,0,174397.078125,211137.421875,252261.90625,169133.21875,197477.578125,201073.625,67,"fragment?",0.955342787502849,null,267960.90625,"n1540",0.9835960140012339]
[259.039471182871,890.436448838975,81341.328125,249086.21875,234660.65625,0,0,0,0,0,0,202595.765625,127658.8515625,236556.828125,137955.40625,166697.53125,56695.80078125,67,"potential bp",0.961072488920908,null,249086.21875,"n1541",0.8487785522521422]
[231.056100168576,892.609883626302,211997.3125,190862.78125,126648.421875,0,0,0,0,0,0,169184.03125,186284.453125,209253.421875,105039.296875,129660,154088.609375,67,"fragment?",0.936015179874727,null,211997.3125,"n1542",0.9894767870890306]
[265.519389087848,891.299662272135,151676.25,201042.84375,170984.59375,0,0,0,0,0,0,163677.484375,141160.328125,205038.765625,95806.828125,124755.25,119312.8203125,67,"potential bp",0.912481152950385,null,205038.765625,"n1543",0.9770468328123493]
[569.993928523221,893.330891927083,69693.515625,134438.25,84214.59375,0,0,0,0,0,0,122157.296875,97542.0859375,204906.328125,44193.49609375,67639.6640625,25450.474609375,67,"potential bp",0.940025850072851,null,204906.328125,"n1544",0.8812638192355519]
[531.039111707156,891.155782063802,130583.875,150963.421875,106838.84375,0,0,0,0,0,0,104620.15625,126933.9609375,177157.734375,81376.3984375,90457.140625,135213.75,67,"potential bp",0.939196496990058,null,177157.734375,"n1545",0.9867456900991012]
[222.023294239175,891.626892089843,117419.625,168646.203125,161841.53125,0,0,0,0,0,0,113654.75,144075.40625,173962.890625,99262.5,115872.15625,113756.546875,67,"fragment?",0.918428825163746,null,173962.890625,"n1546",0.970419171249124]
[221.524916078291,894.320563422309,101254.8125,118903.5234375,44428.83984375,0,0,0,0,0,0,56789.68359375,78325.328125,172462.984375,31319.140625,49813.859375,46966.90234375,67,"fragment?",0.929881501344976,null,172462.984375,"n1547",0.9045622008834862]
[149.936062319441,895.163228352864,145367.59375,117787.9609375,69097.625,0,0,0,0,0,0,102909.8046875,131622.078125,164518.296875,48843.25390625,51119.1640625,94199.2578125,67,"fragment?",0.951665592420362,null,164518.296875,"n1548",0.9651186976281849]
[267.519653383475,891.743116590711,126875.640625,151274.34375,95242.2265625,0,0,0,0,0,0,76655.0546875,106858.3828125,161507.046875,61766.4609375,91962.0234375,107589.09375,67,"potential bp|C13 isotope #1",0.940611237723411,null,161507.046875,"n1549",0.9766041001906113]
[555.017233921613,890.892232259114,141649.203125,109486.0078125,93765.1953125,0,0,0,0,0,0,109578.6796875,112779.78125,128053.9296875,65048.87109375,90087.3359375,146318.8125,67,"potential bp",0.949891112707091,null,146318.8125,"n1550",0.9640855727810091]
[535.039549081896,891.175225151909,105961.5703125,111496.25,87553.1796875,0,0,0,0,0,0,75447.9296875,104326.734375,118341.796875,64474.765625,67920.21875,102339.5703125,67,"potential bp|C13 isotope #2",0.929996749278748,null,118341.796875,"n1551",0.9851764053069771]
[192.504087305457,895.877859933035,28658.712890625,25091.767578125,32775.15234375,0,0,0,0,0,0,40880.33984375,48296.6171875,50482.55859375,0,0,27559.673828125,67,"fragment?",0.834676912791218,null,50482.55859375,"n1552",0.8489067106787258]
[173.105320794048,424.091220431857,{"v":12932662,"d":"1.29E+07"},{"v":10306662,"d":"1.03E+07"},7868287.5,0,0,0,0,0,0,7481518.5,7136198.5,{"v":13550303,"d":"1.36E+07"},5325592.5,5348830,9692961,68,"bp",0.951115386994578,1,13550303,"n1553",1.0000000000000002,"173:100_203:15_174:8_244:7"]
[203.115937897364,421.344889322916,2020582.5,1280111.125,996344.1875,0,0,0,0,0,0,1175940.625,932459.5625,1739643.125,622571.625,803000.375,1415030.25,68,"potential bp",0.965936528462631,null,2020582.5,"n1554",0.9894408537571309]
[174.108508947277,423.913774278428,1096577,698976.625,574360.6875,0,0,0,0,0,0,637940.25,624631.375,1126850.5,457087.125,453901.625,794122.0625,68,"bp|C13 isotope #1",0.904839261831388,null,1126850.5,"n1555",0.9935831439923314]
[244.142358149418,422.768886990017,922342.9375,453388.15625,363800.25,0,0,0,0,0,0,394975.15625,366769.25,631102.1875,348584.96875,255729.21875,470511.875,68,"potential bp",0.959699807628525,null,922342.9375,"n1556",0.96215395081755]
[222.807911431062,420.012263997395,346188.46875,306844.21875,301536.71875,190807.09375,186357.3125,218752.734375,253056.078125,208002.890625,206505,321812.21875,369698.28125,311805.03125,304375.84375,287869.5,289449.78125,68,"potential bp",0.80505355560398,null,369698.28125,"n1557",0.8380338688306681]
[134.057956720007,406.178421020507,1145018.125,1295174.875,1234261.875,0,0,0,48897.15234375,16458.568359375,31613.19921875,708003.8125,818964.25,982134.5,3712140.75,{"v":12552951,"d":"1.26E+07"},1331143.125,69,"bp",0.919345067952768,1,12552951,"n1558",1,"134:100_179:23"]
[179.041878240678,403.444776746961,137848.875,166760.09375,136264.515625,0,0,0,0,0,0,130394.0859375,106946.96875,123458.0234375,1759041.125,2886547,213991.828125,69,"potential bp",0.916255160402168,null,2886547,"n1559",0.95323391134484]
[133.037516644625,627.85967610677,{"v":12280509,"d":"1.23E+07"},{"v":12444380,"d":"1.24E+07"},{"v":12328790,"d":"1.23E+07"},8158.505859375,5420.41064453125,10230.8837890625,25547.244140625,23128.552734375,27428.927734375,9604985,9316619,{"v":11789816,"d":"1.18E+07"},9839395,{"v":11516059,"d":"1.15E+07"},{"v":12085784,"d":"1.21E+07"},70,"bp",0.978103051402364,1,12444380,"n1560",0.9999999999999999,"133:100_204:69_137:17_115:13_265:11_119:10_205:9_155:6"]
[204.090011791093,627.946398925781,7062136,7627045,8377277,0,0,0,6610.8671875,0,0,2668280.5,1278357.75,2525657,6496193,8565099,7853383.5,70,"potential bp",0.984530724148166,null,8565099,"n1561",0.8639563049037633]
[137.04764342737,627.763736979166,1870618.125,2079712.375,2106433.75,7771.78369140625,5444.31005859375,4557.7529296875,37953.65625,30366.166015625,21830.08203125,1538381.5,1613119.75,2164378.25,1646127.625,1892727.75,2171865.5,70,"potential bp",0.96718883761859,null,2171865.5,"n1562",0.9961320606615507]
[115.026902430501,630.539339192708,1270395.625,1559762,1402409.875,14230.716796875,12912.2470703125,10124.3466796875,21895.1796875,25328.609375,21858.546875,991324.0625,1085252.75,1342242,1030570.4375,1372109.625,1322543.625,70,"minus h2o",0.974149385911037,null,1559762,"n1563",0.9947512347656773]
[265.062232824889,631.682895236545,1172751.375,1405958.75,1253259.125,0,0,0,0,0,0,1113282.625,963979.9375,1191939.125,1064604.75,1139607.125,1135122.625,70,"potential bp",0.955642269556877,null,1405958.75,"n1564",0.9942631939332788]
[119.058278680665,628.44434000651,1120812.625,1153131.25,1111601.75,14202.46484375,14150.3798828125,17935.564453125,48221.4296875,38177.921875,36592.2421875,811829.625,892690.6875,1184078.125,886189.3125,1042597.125,1012907.75,70,"oxidation>H2O elimination",0.975159054560652,null,1184078.125,"n1565",0.9962723768287636]
[205.093198696126,628.796115451388,892655.4375,921946.1875,1033915.625,0,0,0,0,0,0,334254.90625,180117.703125,314375.28125,817395.375,1057956.125,1004935.5,70,"potential bp|C13 isotope #1",0.947773551156342,null,1057956.125,"n1566",0.8673297736666049]
[155.058301136643,628.744844876802,693779.3125,618657.0625,624618.0625,4917.16064453125,0,0,17187.189453125,14325.275390625,17215.34375,496547.875,467122.15625,659484.125,453113.5,433940.09375,543583.875,70,"potential bp",0.936408545835775,null,693779.3125,"n1567",0.9837969327129831]
[260.100901826109,629.069790310329,403972.9375,459555.59375,568547.1875,0,0,0,0,0,0,382891.5625,439899.03125,425488.5625,384975.03125,611063.0625,515163.96875,70,"potential bp",0.944386656523389,null,611063.0625,"n1568",0.9737782507045489]
[229.106298180039,626.325900607638,421702.34375,606557.125,523979.125,0,0,0,0,0,0,377034.4375,341317.8125,344270.0625,349329.53125,401124.96875,439385.625,70,"potential bp",0.946705492424951,null,606557.125,"n1569",0.9740908909927343]
[219.085526550148,628.108005099826,381122.09375,402815.125,391565.8125,0,0,0,0,0,0,397586.59375,370875.78125,393753.78125,355859.28125,467405.53125,387140.25,70,"potential bp",0.967017674807728,null,467405.53125,"n1570",0.9853219537110816]
[240.111035920502,627.695888943142,296954.375,399233.8125,328159.71875,0,0,0,0,0,0,345847.625,281539.09375,358307.8125,282258.5625,432789.15625,328603.6875,70,"potential bp",0.950817337077871,null,432789.15625,"n1571",0.9770291692884876]
[298.12779634619,630.443122016059,386722.25,361592.25,366380.40625,0,0,0,0,0,0,338069.96875,270451.5,368135.09375,318871.53125,424139.3125,371056.125,70,"potential bp",0.92897584522073,null,424139.3125,"n1572",0.9924064264855537]
[322.083526304913,626.598558213975,363809.1875,220771.765625,310458.25,0,0,0,0,0,0,388864.71875,286428.1875,261060.546875,256480.4375,304160.625,336542.6875,70,"potential bp",0.948433591862218,null,388864.71875,"n1573",0.9478828388936473]
[288.143646370808,626.324666341145,364278.6875,289887.75,243115.625,0,0,0,0,0,0,212370.609375,172965.265625,275715,214995.3125,268437.90625,263904.21875,70,"potential bp",0.818188698797575,null,364278.6875,"n1574",0.9797534439101134]
[586.135161357326,628.247450086805,329092.5625,343802,341519.5,0,0,0,0,0,0,259381.015625,224150.953125,348340.59375,272198.125,254928.703125,262315,70,"potential bp",0.866766854437489,null,348340.59375,"n1575",0.9876044880135083]
[156.089951506546,627.992746988932,241408.53125,276324.21875,338997.84375,0,0,0,16745.62109375,7974.51953125,7558.78271484375,218817.078125,223077.34375,334063.28125,264234.25,278866.03125,276937.6875,70,"potential bp",0.886270102535366,null,338997.84375,"n1576",0.9832077425801126]
[160.048388649598,631.271002875434,201029.1875,223917.28125,155546.765625,0,0,0,0,0,0,132646.359375,123494.9140625,146044.28125,220361.53125,212408.484375,338237.34375,70,"HCN (nitrile compounds)",0.871754928526755,null,338237.34375,"n1577",0.9124787839699273]
[440.157801528074,630.309895833333,289028.46875,324210.5625,328345.78125,0,0,0,0,0,0,239822.046875,306274.15625,298367.9375,219305.421875,273510.75,240049.59375,70,"potential bp",0.935327232324778,null,328345.78125,"n1578",0.9811451118953267]
[138.051002977756,629.28237915039,126897.9453125,221570.171875,163941.0625,0,0,0,0,0,0,0,152145.96875,179497.609375,138081.734375,251624.015625,132760.953125,70,"potential bp|C13 isotope #1",0.811951908583405,null,251624.015625,"n1579",0.858068907420826]
[87.0319396159488,623.853202311198,171582.921875,205181.609375,80032.484375,3863.33374023437,5043.92578125,4082.88061523437,18237.51171875,14771.6845703125,13882.5302734375,104293.296875,132258.234375,126435.8125,84421.1953125,146978.015625,153304.4375,70,"formic acid",0.844003611784071,null,205181.609375,"n1580",0.9193801320208199]
[174.100455368464,433.128000895182,{"v":10440145,"d":"1.04E+07"},{"v":11766781,"d":"1.18E+07"},{"v":10672473,"d":"1.07E+07"},0,0,0,18440.169921875,11187.08203125,8384.462890625,{"v":11856306,"d":"1.19E+07"},8690005,{"v":10450216,"d":"1.05E+07"},9354111,{"v":10773173,"d":"1.08E+07"},{"v":12043290,"d":"1.20E+07"},71,"bp",0.987435037064143,1,12043290,"n1581",1,"174:100_223:43_232:42_242:20_236:8_266:8_203:7_219:6"]
[223.051565108545,433.433664957682,4661272.5,5234585,4795265,0,0,0,0,0,0,4969934.5,3897273,4157712.5,4379627,5222699,5098478.5,71,"potential bp",0.991717708339969,null,5234585,"n1582",0.9962067633183012]
[232.142360098656,431.316443549262,4194906,4321837.5,2754760.5,0,0,0,0,0,0,4999017.5,4049987,4254764.5,2211677.5,2579561,3317537.25,71,"acetone condensation",0.987419145472614,null,4999017.5,"n1583",0.9374618888073424]
[242.090414035655,428.165415445963,1100869.25,1481346.625,1012271.3125,0,0,0,35095.01171875,37445.14453125,17392.912109375,664673.5625,487339.6875,446355.65625,830328.0625,2429579.5,1066283.875,71,"potential bp",0.952484882665834,null,2429579.5,"n1584",0.7763447431637451]
[236.116188720462,431.751444498697,616789.625,945360.9375,538291.625,0,0,0,0,0,0,674289.25,588674,710513.5,301078.625,419991.34375,403893.84375,71,"potential bp",0.968890651119133,null,945360.9375,"n1585",0.9070262277297313]
[266.057270350922,427.34344821506,701768.8125,937597.1875,864765.6875,0,0,0,0,0,0,784166.1875,580306.25,450707.6875,289958.90625,396969.5625,803660.125,71,"potential bp",0.919932162377778,null,937597.1875,"n1586",0.9210689624008485]
[203.07950566847,435.497754414876,579252.9375,593369.6875,589481.875,0,0,0,12405.73828125,11467.3515625,10174.3935546875,672121.0625,479631.75,843017.25,420064.1875,318283.75,542231.3125,71,"potential bp",0.87735483621734,null,843017.25,"n1587",0.9330224161396212]
[219.110705963817,432.41572709517,558454.0625,705382.75,692269.0625,0,0,0,17884.05859375,12045.861328125,0,360404.46875,351861.84375,414937,327233.0625,353695.15625,614725.9375,71,"potential bp",0.937225151389015,null,705382.75,"n1588",0.9246501234324538]
[233.145641126074,433.452446831597,309591.96875,498367.71875,376436.15625,0,0,0,0,0,0,612544.9375,224001.375,235112.90625,246442.78125,369403.0625,346166.46875,71,"acetone condensation|C13 isotope #1",0.921636859538268,null,612544.9375,"n1589",0.926483119606128]
[180.04233284816,434.411665174696,287474.59375,342821.15625,300370.9375,0,0,0,0,0,0,368712.09375,327949.75,459598.71875,238957.5,315384.125,312036.125,71,"potential bp",0.960776273926364,null,459598.71875,"n1590",0.9621251699447168]
[224.055024323797,434.000332302517,369850.71875,426956.96875,416132.65625,0,0,0,0,0,0,391771.15625,296545.75,325519.5625,361463.96875,416998.78125,408742.15625,71,"potential bp|C13 isotope #1",0.96875627736899,null,426956.96875,"n1591",0.9934816153522069]
[211.095792226182,433.708602905273,284977.25,332245.03125,271611.5,0,0,0,0,10661.806640625,0,250628.203125,353513.25,425441.25,232350.421875,291551.15625,269032.84375,71,"potential bp",0.890392949294863,null,425441.25,"n1592",0.9375400761411279]
[279.028980691262,428.304663764105,199996.390625,190664.1875,137755.03125,0,0,0,0,0,0,127069.9375,142383.015625,80820.6953125,64883.86328125,96526.0625,220581.078125,71,"potential bp",0.954849903657255,null,220581.078125,"n1593",0.8919585879920148]
[402.211600844777,430.7177734375,120679.140625,183983.21875,126438.3046875,0,0,0,0,0,0,155915.84375,120862.3203125,152355.140625,119052.0859375,105272.609375,91521.953125,71,"potential bp",0.806346609259378,null,183983.21875,"n1594",0.9514889575419623]
[172.048541444227,434.42822265625,107288.2734375,162936.1875,111641.375,0,0,0,0,0,0,68789.8046875,89791.015625,94231.0234375,74753.78125,133462.125,131279.1875,71,"fragment?",0.859498769577481,null,162936.1875,"n1595",0.9399412250685784]
[324.035901572853,709.271226671007,8373048.5,{"v":10073764,"d":"1.01E+07"},9422290,0,0,0,0,0,0,4536930,9007418,{"v":11296149,"d":"1.13E+07"},6255007.5,6128178,{"v":10173695,"d":"1.02E+07"},72,"bp",0.967721225283199,1,11296149,"n1596",1.0000000000000002,"324:100_302:92_166:41_218:33_163:28_325:13_184:10_245:8"]
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[163.030320486215,520.158331976996,840646.0625,863172.625,826884.375,0,0,0,0,0,0,691897.875,598026.25,715451.125,651834.6875,959768.6875,792973.625,74,"potential bp",0.956904006490418,null,959768.6875,"n1610",0.9804246840050189]
[71.0367504514635,520.710788302951,719627.1875,722587.5625,787055.3125,0,0,0,0,0,0,567161.1875,637622.6875,737310.375,574316.125,769695.125,731569.25,74,"fragment?",0.972071288339438,null,787055.3125,"n1611",0.9954480259290759]
[162.06594817937,521.388556586371,528498.8125,515882.28125,432056.3125,0,0,0,0,0,0,376731.40625,403526.3125,579696.625,381327.0625,509608.25,497868.40625,74,"centroid artefact",0.974353783718005,null,579696.625,"n1612",0.9957834135710361]
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[85.0526529963381,524.05239868164,93207.390625,107563.703125,99064.125,0,0,0,0,0,4303.13330078125,106590.0078125,131106.328125,167810.453125,80409.265625,124602.53125,88363.109375,74,"fragment?",0.902094290879603,null,167810.453125,"n1616",0.9540809521589539]
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[323.141266489274,519.871554904513,119336.1015625,140845.140625,121124.484375,0,0,0,0,0,0,88317.34375,131058.7421875,149914.234375,119383.03125,117545.765625,125784.9296875,74,"potential bp|C13 isotope #1",0.883516902166354,null,149914.234375,"n1618",0.9874624478477108]
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[220.069533371553,741.260104709201,1729575.25,1528497.5,1539669.5,0,0,0,0,0,0,1384836.25,1344389.25,1725772.5,1054187.875,1302146.125,1809242.875,75,"potential bp",0.958287538047316,null,1809242.875,"n1622",0.9862190189574856]
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[242.051547044559,740.29987250434,284097.21875,596548.125,508884.1875,0,0,0,0,0,0,288648.46875,311769.125,398314.5625,418241.4375,394132.1875,224779.515625,75,"potential bp",0.87739417786977,null,596548.125,"n1632",0.9202977271394875]
[252.996290914235,741.534552680121,219260.40625,520903.53125,406043.90625,0,0,0,0,0,0,387659.34375,205239.828125,378866.6875,279234.71875,545034.9375,329519.8125,75,"potential bp",0.876244739173335,null,545034.9375,"n1633",0.9177081470833544]
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[415.049233667455,739.888434516059,354060.1875,485206,434881.53125,0,0,0,0,0,0,432345.71875,329631.25,431739.0625,376110.59375,518170.1875,474943.40625,75,"potential bp",0.875149469271677,null,518170.1875,"n1635",0.9777224706366681]
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[278.126643044508,280.490556504991,1330814.125,1650485.5,1237735.5,0,0,0,0,0,0,1181961.25,992190.0625,1172204.375,988665.375,1419219,1347074.5,77,"potential bp",0.94773559597019,null,1650485.5,"n1639",0.8748323402454881]
[194.057940832707,276.568664550781,896301.6875,640646.875,546370.5625,125208.1640625,150856.96875,157424.234375,333516.40625,329342.34375,349074.6875,712428.25,803055.9375,565068.3125,392650.6875,536105.625,434855.53125,77,"potential bp",0.944089002185694,null,896301.6875,"n1640",0.9281390179691735]
[133.875162610728,276.03286743164,642801.875,448055.875,359094.9375,291051.28125,296194.84375,292182.34375,236982,224923.90625,219874.6875,741680.4375,582158.1875,584403,509341.375,517142.65625,317978.875,77,"potential bp",0.837104724979342,null,741680.4375,"n1641",0.8096576220486189]
[117.087097788516,278.727669270833,548741,465927.46875,506338.75,78428.2265625,69080.359375,67558.3125,207554.53125,234607.75,233921.015625,666774.0625,440786.8125,452819.1875,365101.90625,372542.90625,374706.59375,77,"bp|C13 isotope #1",0.943470133789592,null,666774.0625,"n1642",0.9838061069239608]
[247.142012386602,279.801218668619,338077.40625,391618.5,313561,0,0,0,0,0,0,341101.09375,244532.609375,392137.40625,293512.1875,359076,380235.5625,77,"245.13+H2",0.933569805770671,null,392137.40625,"n1643",0.8722837701642463]
[289.135711706507,276.302998860677,269874.8125,276260.15625,264531.5,0,0,0,0,0,0,323696.625,234606.828125,333294.625,238673.078125,237300.8125,243739.65625,77,"potential bp|C13 isotope #1",0.947697107684958,null,333294.625,"n1644",0.9187199753500785]
[325.164045246994,279.645555284288,243115.3125,300844.59375,211977.015625,0,0,0,0,0,0,175491.859375,133873.671875,238632.84375,202048.09375,217343.453125,238294.109375,77,"potential bp",0.922547336270693,null,300844.59375,"n1645",0.8343779407564179]
[215.115938535972,278.398003472222,238276.265625,264449.5,266197.375,0,0,0,0,0,0,218772.90625,180344.890625,243510.890625,196622.4375,233368.65625,214787.03125,77,"217.13-H2",0.927865276037337,null,266197.375,"n1646",0.8860880575934547]
[279.130040527446,280.770443386501,159626.3125,257318.34375,204714.796875,0,0,0,0,0,0,179021.046875,163797.625,169979.15625,151518.8125,185510.703125,217599.90625,77,"potential bp|C13 isotope #1",0.881713914127147,null,257318.34375,"n1647",0.8696625040440287]
[217.131454856516,276.167558458116,188066.5625,191400.734375,218682.984375,0,0,0,0,0,0,188116.046875,153914.78125,189438.25,158950.515625,224569.078125,182988.6875,77,"215.12+H2",0.908155770838301,null,224569.078125,"n1648",0.8758808210147265]
[184.084839042757,276.692546497691,196796.21875,166060.25,165373.953125,0,0,0,6726.41552734375,6260.537109375,0,215463.828125,169218.5625,216892.375,114858.0390625,133321.203125,132653.984375,77,"potential bp",0.907200786977753,null,216892.375,"n1649",0.9423396354227611]
[216.093540792535,279.085666232638,140761.828125,190834.140625,144501.453125,0,0,0,0,0,0,103500.8828125,71371.046875,164765.828125,61802.16015625,128272.09375,181586.84375,77,"potential bp",0.891867408011741,null,190834.140625,"n1650",0.7967872904188412]
[270.158047755065,280.351894802517,169284.765625,182308.5,155059.390625,0,0,0,0,0,0,156827.96875,93214.0390625,142639.078125,142404.5625,157208,158527.5625,77,"potential bp",0.927333897104361,null,182308.5,"n1651",0.8714224665805742]
[231.110784235956,278.530222574869,165983.9375,158809.828125,148173.203125,0,0,0,0,0,0,129287.5625,97699.640625,126947.25,99180.0234375,150539.265625,131032.109375,77,"potential bp",0.90972837455561,null,165983.9375,"n1652",0.8803636609622757]
[281.137582007672,279.934892442491,115421.65625,136938.828125,150993.765625,0,0,0,0,0,0,77900.96875,96253.015625,118196.1328125,120074.1015625,140908.5625,131236.3125,77,"potential bp",0.931977903046035,null,150993.765625,"n1653",0.7957745978931904]
[246.104054741263,276.164781358506,125278.15625,145409.75,113611.25,0,0,0,0,0,0,88131.765625,86927.7265625,79618.203125,97090.046875,140136.90625,115360.015625,77,"potential bp",0.894086782875172,null,145409.75,"n1654",0.8285696798833486]
[200.104989264413,279.969197591145,90814.0625,131092.703125,101675.265625,19504.90234375,29829.470703125,24192.8125,61916.3359375,50184.2265625,82669.8359375,144112.328125,126325.171875,139287.046875,68968.9921875,83605.2421875,105469.359375,77,"potential bp",0.927658804595342,null,144112.328125,"n1655",0.9331223290479187]
[245.126280209426,277.560000949435,134968.296875,124216.6328125,138834.984375,0,0,0,0,0,0,93701.3671875,92557.0078125,124754.3359375,96031.2890625,133732.328125,124089.1171875,77,"247.14-H2",0.902858917928466,null,138834.984375,"n1656",0.845810514177577]
[195.061312552052,276.499200439453,98887.5546875,75234,70663.4296875,13641.6328125,16760.86328125,17171.3671875,36961.3125,37105.31640625,42735.4765625,70650.6640625,97516.8359375,61257.6953125,43195.14453125,56674.75390625,36427.3515625,77,"potential bp|C13 isotope #1",0.868604862379362,null,98887.5546875,"n1657",0.8839750177365803]
[101.992833481027,747.898262532552,4481873.5,7746165.5,6683491,3308504.25,3657103.5,3573377.75,7971944.5,4271144.5,4366388,5338404.5,4680830.5,7413038,7280294,9436519,3402434.5,78,"bp",0.986577085188217,1,9436519,"n1658",1,"102:100_168:28_124:25_146:14"]
[167.964665282511,742.35987141927,512834.90625,1574211.875,1144070.875,356460,390778.6875,411144.21875,1487347.875,594733.9375,585896.4375,803799.375,644872.3125,1607175.375,1424325,2613021.75,428947.1875,78,"potential bp",0.975428629819934,null,2613021.75,"n1659",0.9703297781141091]
[123.974838901721,744.021667480468,518101.28125,1692846.75,1166848.125,382797.90625,440935.25,461085.5,1659525.375,706004.8125,641270.25,697281.0625,722432.6875,1420803.75,1399377.25,2332867.5,374423.25,78,"2M+Na",0.974997865860708,null,2332867.5,"n1660",0.9822013821279529]
[145.982710369799,748.928658040364,617499.5,1027079.8125,863360.375,604428.1875,625490.125,601296.0625,1171861.125,626682.75,663767.3125,880022.125,713511.125,1001840.25,1145486.125,1325965.5,535902.375,78,"CO2",0.952277231030685,null,1325965.5,"n1661",0.9707284125566105]
[151.96970503643,744.402998860677,100372.3125,232542.96875,193347.953125,166944.734375,173944.203125,137421.875,208562.875,73770.1015625,73256.078125,164835.09375,160061.84375,218997.046875,274673.46875,402454.09375,85837.9765625,78,"potential bp",0.894391754649741,null,402454.09375,"n1662",0.8292021959518765]
[125.014566469055,737.27855767144,7330004,8873375,7063499.5,0,0,0,0,0,0,2838081.25,2412188.25,3323087,6714337,7254760,7637794.5,79,"bp",0.984982972648757,1,8873375,"n1663",1,"125:100_317:24_197:24_260:9_165:6"]
[317.072277316639,737.278666178385,916426.125,1834881,1472881.625,0,0,0,0,0,0,1020310.75,838959.5625,2102981.75,1459774.875,2169739.75,1213305.625,79,"potential bp",0.947554592988295,null,2169739.75,"n1664",0.8298169090937045]
[197.035775342755,733.045288085937,1973161.125,2109728.5,1128105.25,4422.685546875,5022.9833984375,4875.47412109375,0,6534.95751953125,6173.892578125,327591.78125,417035.4375,970656.75,1688055.375,2133735,2094068.75,79,"potential bp",0.986847815622862,null,2133735,"n1665",0.9666959449159066]
[260.029575813511,738.789998372395,720331.625,586257.9375,496608.90625,0,0,0,0,0,0,313024.25,372433.375,604254.3125,429892.4375,500582.1875,767930.8125,79,"potential bp",0.900002505765403,null,767930.8125,"n1666",0.9070714310259606]
[165.007177797263,738.651441786024,274302.59375,429203.65625,349589.0625,0,0,0,0,0,0,133729.921875,62117.00390625,217070.4375,359103.3125,562601.9375,246772.1875,79,"potential bp",0.887060200941383,null,562601.9375,"n1667",0.9227766466401741]
[257.137629153635,736.933428083147,277450.09375,271492,464218.0625,0,0,0,0,0,0,0,0,70635.546875,299113.1875,275458.75,197311.1875,79,"potential bp",0.867817971739018,null,464218.0625,"n1668",0.8868846500657337]
[127.010448003761,738.787498474121,356571.71875,428555.8125,368545.03125,0,0,0,0,0,0,0,131310.40625,185067.5625,364752.34375,362825.71875,331329.90625,79,"halogen (F) exchange (hydroxy)",0.862425962115299,null,428555.8125,"n1669",0.9737119617854115]
[265.061968058846,604.93233235677,6818151.5,8455916,8739763,0,0,0,0,0,0,5702749.5,4382770.5,8270816.5,5367967,8428937,8279214,80,"bp",0.974941407060528,1,8739763,"n1670",1,"265:100_212:39_125:36_247:20_271:16_213:12_266:11_204:8"]
[212.035517492908,603.422668457031,3011777.25,3039596.5,3001127,0,0,0,0,0,0,2594649.75,2160212.75,2795545.25,2809210.25,3380263.25,2676314.75,80,"fragment?",0.973004175919099,null,3380263.25,"n1671",0.9724765336890965]
[124.909298983378,608.464001464843,2551871.5,2534955.25,2667756.75,1058192.625,1025744.5625,1038524.8125,1063153.5,956862.375,1110799.75,2986403.25,2702680.75,2737258,3155812.5,3045837.25,2905288.5,80,"fragment?",0.966451482128301,null,3155812.5,"n1672",0.9146112251289673]
[247.051439085446,605.480902777777,1374620.5,1735260.5,1786421.75,0,0,0,0,0,0,1274117.125,778318.875,1439205.625,1203792.25,1569419.75,1573618.625,80,"minus h2o",0.972992789544038,null,1786421.75,"n1673",0.9931747909728703]
[271.082108236068,603.422119140625,982745.1875,1057108.5,1149596.625,0,0,0,0,0,0,225947.953125,286650.125,533447.25,1001451.375,1377401.75,1048362.1875,80,"potential bp",0.953249313883254,null,1377401.75,"n1674",0.8947451801195039]
[213.075001989724,604.52012125651,998053.0625,918158.0625,935849.75,0,0,0,0,0,0,712949.9375,804900.8125,852060.375,997051.375,1048645.25,744563.5,80,"fragment?",0.95718075969277,null,1048645.25,"n1675",0.9434447108814559]
[266.065420442985,604.932888454861,760458.1875,916937.3125,724296,0,0,0,0,0,0,588318,435030.09375,697372.0625,582996.25,923405.6875,732131.125,80,"bp|C13 isotope #1",0.955225160409266,null,923405.6875,"n1676",0.983318791510325]
[204.074735058035,603.971672905815,521676.28125,573945.5,604818.9375,0,0,0,0,0,0,498350.40625,477947.78125,531483.125,526266.125,696856.75,490038.75,80,"fragment?",0.94549621277284,null,696856.75,"n1677",0.9660714748567145]
[72.0207270136789,599.296993001302,354216.28125,424744.34375,460849.28125,16068.5888671875,17912.380859375,19352.95703125,38900.80078125,46804.61328125,38160.1796875,322957.5,284112.28125,331945.1875,335172.25,355916.8125,328347.625,80,"fragment?",0.899611694023965,null,460849.28125,"n1678",0.9701634495355801]
[267.057798481013,604.931667751736,394453.84375,403774.65625,403395.84375,0,0,0,0,0,0,355808.9375,240716.671875,298331.03125,189864.484375,394444.375,321951.65625,80,"halogen (F) exchange (hydroxy)",0.919119295680021,null,403774.65625,"n1679",0.9657150430113162]
[197.080108211603,605.618991427951,270125.46875,276855.25,312352.0625,0,0,0,0,0,0,356936.1875,303103.25,389651.375,302130.5,356040.46875,309540.71875,80,"fragment?",0.828408080645492,null,389651.375,"n1680",0.9403634395811014]
[133.098830494599,602.592556423611,277955.03125,334260.25,307551.3125,0,0,0,0,0,0,108091.34375,85208.5625,154022.734375,289599.75,332573.1875,359269.71875,80,"fragment?",0.882489547203779,null,359269.71875,"n1681",0.915035895395733]
[261.096039905757,603.285230848524,218505.75,254037.828125,287886.0625,0,0,0,0,0,0,220934.875,170631.9375,252283.234375,204766.53125,267484.6875,239918.09375,80,"fragment?",0.931119763781217,null,287886.0625,"n1682",0.9894888925688748]
[170.105572920251,599.127400716145,211486.765625,204917.8125,160516.1875,68296.6484375,70171.640625,63638.8515625,84244.34375,87978.765625,70912.1328125,215316.671875,195722.46875,212135.9375,194436.203125,238523.640625,139692.328125,80,"fragment?",0.863880300423056,null,238523.640625,"n1683",0.8677994470442991]
[213.038934152497,603.284776475694,157663.515625,222465.46875,230688.3125,0,0,0,0,0,0,173107.953125,142524.171875,210028.328125,175387.046875,181803.953125,176198.875,80,"fragment?|C13 isotope #1",0.910299665115194,null,230688.3125,"n1684",0.9780280715235251]
[204.111061353965,815.517890082465,7296919,5991459,5235457.5,0,0,0,0,0,0,4619994,4966191,4982891,4481584,5016887,8141975.5,81,"bp",0.969593831512099,1,8141975.5,"n1685",0.9999999999999999,"204:100_180:32_205:9_226:6"]
[180.06341062401,815.59619954427,2106186.25,1100203.625,1037691.4375,5383.12646484375,4271.8828125,3979.4052734375,25277.3515625,28524.3828125,17759.03125,792018.25,923663.25,759919.3125,961589.875,951027.25,2606184.5,81,"fragment?",0.968178160049771,null,2606184.5,"n1686",0.9358311747411462]
[205.114270248759,815.820888943142,606738.4375,503256.40625,474686.5625,0,0,0,0,0,0,475489.21875,439760.9375,502425.71875,381333.90625,411237.6875,705051.8125,81,"bp|C13 isotope #1",0.957338769790087,null,705051.8125,"n1687",0.9939012256158266]
[226.09291142107,815.538784450954,400881.9375,220634.734375,157648.640625,0,0,0,0,0,0,139995.46875,220305.3125,217477.875,160789.453125,198620.46875,449561.25,81,"2M+Na",0.952804006638744,null,449561.25,"n1688",0.9555771440212012]
[234.121530109847,814.681226942274,350271.71875,309199,255131.84375,0,0,0,0,0,0,237901.25,245654.6875,259528.046875,224565.125,251594.015625,440987.0625,81,"potential bp",0.960936947474816,null,440987.0625,"n1689",0.9978858035723226]
[139.977898236608,816.338997395833,192174.71875,111593.5625,73071.8203125,18530.515625,28033.94921875,30398.912109375,35858.29296875,38576.8046875,34281.3515625,94225.6953125,95251.7421875,101443.296875,95042.609375,123027.953125,329015.0625,81,"fragment?",0.94482896332451,null,329015.0625,"n1690",0.8396566736575716]
[282.059287005876,816.282219780815,67238.5703125,109387.3984375,61030.6875,0,0,0,0,0,0,53902.19140625,54592.140625,102805.859375,78048.4765625,90193.578125,65178.24609375,81,"potential bp",0.867758039911512,null,109387.3984375,"n1691",0.8693769290858849]
[151.049364179348,663.401665581597,6968469.5,7736035.5,7889827.5,0,0,0,0,0,0,2570301.5,1304134.75,3655845.5,5340210,7496075.5,6959219.5,82,"bp",0.976113201422641,1,7889827.5,"n1692",0.9999999999999998,"151:100_276:89_292:19_283:15_196:14_218:13_251:12_171:11_139:10_277:10_192:8_152:6"]
[276.095786104217,662.023783365885,6018183.5,6353805,6013160,0,0,0,0,0,0,4759013.5,4848842,7055985,4556973.5,5735397.5,6611592.5,82,"potential bp",0.974900051739846,null,7055985,"n1693",0.8699474494595639]
[292.163524624088,663.68122016059,1335566.875,1404885.125,1413708.75,0,0,0,0,0,0,1170335,1063853.375,1252332.25,1011775.9375,1512788.875,1330301.75,82,"potential bp",0.962976862038354,null,1512788.875,"n1694",0.8997803204230566]
[283.091576690189,664.3683336046,685359,847129.4375,614134.375,0,0,0,0,0,0,182296,227323.828125,401489.5625,433920.09375,1149896.125,559850.9375,82,"potential bp",0.966105896912778,null,1149896.125,"n1695",0.9347930429946257]
[196.12117921054,663.543775770399,963333.8125,947141.25,923732.375,0,0,0,0,0,0,1025800,893185.375,1058682.125,844564.875,1092549.5,971882.625,82,"potential bp",0.971319070967964,null,1092549.5,"n1696",0.8315230486162307]
[218.126641695701,663.955885145399,1010705.125,952781.25,903499.4375,0,0,0,0,0,0,801572.4375,829304.625,872971.4375,894761.1875,1037914.5625,844461.5,82,"potential bp",0.963496416411712,null,1037914.5625,"n1697",0.8774916572711645]
[251.046367768762,663.406338161892,748031.625,673237.5625,691881.8125,0,0,0,0,0,0,607270.5625,681822.9375,938577.5,548457,631121.9375,789192.125,82,"potential bp",0.967026360137333,null,938577.5,"n1698",0.8052619064389311]
[171.089598397784,664.845498221261,845408.3125,802396.4375,830524.875,4246.92138671875,3436.11010742187,0,6627.513671875,7516.40576171875,7181.01904296875,587853.6875,633392.9375,726312.6875,545738.9375,783619.625,856869.25,82,"potential bp",0.962494453659844,null,856869.25,"n1699",0.9062747774532128]
[139.026932342892,667.98066813151,652817.3125,726964.875,658178.8125,26557.296875,25605.248046875,25943.9765625,38726.55078125,32486.623046875,31033.845703125,574939.75,569516.5,804489.625,422589.09375,709221.875,606015.375,82,"fragment?",0.975588484827408,null,804489.625,"n1700",0.8421425387257456]
[277.098996020035,662.715664333767,662907.9375,716703.4375,705906.5,0,0,0,0,0,0,511315.15625,577997.3125,780733.625,559348.9375,578381.375,760391.0625,82,"potential bp|C13 isotope #1",0.95573053204143,null,780733.625,"n1701",0.8642296360496278]
[192.074718194723,663.542894151475,453546.40625,530659.5,639931.25,0,0,0,0,0,0,499964.5,545684.375,532915.375,485185.25,532201.9375,416165.25,82,"potential bp",0.952171433220134,null,639931.25,"n1702",0.82171829615695]
[152.052733276673,663.955444335937,391657.5625,481601.21875,431990.53125,0,0,0,0,0,0,157867.640625,92588.421875,243234.953125,303211.4375,396104.5625,314508.125,82,"bp|C13 isotope #1",0.948220187604423,null,481601.21875,"n1703",0.9892298239638853]
[230.163015303442,663.952223036024,348257.09375,403996.78125,360700.84375,0,0,0,0,0,0,323389.90625,255096.359375,315893,244367.625,356542.40625,414665.28125,82,"potential bp",0.938361547394222,null,414665.28125,"n1704",0.9046870217143056]
[173.031455402542,664.230556911892,303836.78125,405439.71875,396615.3125,0,0,0,0,0,0,141845.8125,71962.0390625,247365.4375,296695.96875,408519.8125,302939.59375,82,"2M+Na",0.939659049948251,null,408519.8125,"n1705",0.9871399894620001]
[276.1685398213,664.230550130208,226237.328125,162341.328125,213100.4375,0,0,0,0,0,0,232877.234375,178024.09375,192641.78125,207621.28125,206304.46875,309013.375,82,"potential bp",0.903966334667499,null,309013.375,"n1706",0.8302514219235968]
[259.088386575999,660.649224175347,231529.484375,172798.3125,272803.375,0,0,0,0,0,0,102853.671875,137453.953125,240472.59375,199952.359375,212864.296875,242806.25,82,"potential bp",0.922490481891741,null,272803.375,"n1707",0.910872533459856]
[214.024287102448,663.959662543402,206845.96875,200232.65625,213559.734375,0,0,0,0,0,0,146639.03125,138397.609375,206055.953125,159479.796875,148526.34375,193645.5,82,"potential bp",0.929539130888272,null,213559.734375,"n1708",0.887377048889058]
[293.16694029234,663.95566813151,155782.859375,181703.65625,204726.3125,0,0,0,0,0,0,187511.453125,136656.71875,163356.90625,130072.6875,210217.84375,185338.28125,82,"potential bp|C13 isotope #1",0.873736142769769,null,210217.84375,"n1709",0.879758651479959]
[276.13212936729,664.918219672309,166449.359375,165379.921875,136792.359375,0,0,0,0,0,0,126574.3203125,120408.375,152430.28125,117737.6796875,150024.203125,101372.6171875,82,"potential bp",0.819340600435224,null,166449.359375,"n1710",0.8553468450557151]
[172.08487490581,663.784006754557,139811.46875,160431.296875,164472.28125,0,0,0,5480.009765625,5768.5,4566.2587890625,112043.921875,89483.3046875,160203.390625,106661.8203125,120858.328125,124759.3203125,82,"potential bp",0.899374968372428,null,164472.28125,"n1711",0.8918935068789999]
[155.094665901103,663.467805989583,106983.921875,159493.5,134175.734375,14755.6533203125,18136.458984375,18249.751953125,26852.60546875,29443.875,26196.865234375,103592.0625,88599.5546875,160646.078125,95406.7421875,152728.734375,130278.2421875,82,"potential bp",0.815382174784773,null,160646.078125,"n1712",0.8794383973448682]
[278.100410568824,662.027214898003,82764.375,127180.7890625,94574.8671875,0,0,0,0,0,0,65725.765625,74738.7578125,127541.265625,74296.46875,90906.234375,107932.6640625,82,"potential bp|O18 isotope #1",0.81712058629263,null,127541.265625,"n1713",0.8590085406158622]
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[97.9769817400303,673.69053141276,3536999.5,3919085.25,4778184,86195.1328125,101323.28125,91632.7890625,110408,103539.890625,97052.8359375,404484.28125,1125908.875,1719160.625,4095085.25,5422642,7310022.5,85,"bp",0.983690517852536,1,7310022.5,"n1730",1,"98:100_100:38_127:18_342:14_199:9"]
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[208.059910368471,512.775889078776,183202.359375,177214.15625,187202.484375,0,0,0,0,0,0,133554.40625,169952.09375,238295.640625,145237.609375,204982.296875,170098.890625,86,"potential bp|C13 isotope #1",0.869320364644438,null,238295.640625,"n1740",0.9676192002313674]
[209.052391418447,512.489552815755,147728.453125,140917.375,123196.8671875,0,0,0,0,0,0,86497.671875,94311.4375,120142.359375,55027.78125,116360.8671875,129205.9453125,86,"potential bp|S34 isotope #1",0.858812817072444,null,147728.453125,"n1741",0.9620515693375059]
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[475.850034139364,1430.14933268229,420838.3125,364039.84375,397073.78125,269139.4375,123026.8359375,196305.5625,309366.8125,297550.09375,239781.59375,352216.65625,349590.6875,306625.9375,400781.40625,593566.5625,410457.4375,87,"potential bp|N15 isotope #1",0.970699531462739,null,593566.5625,"n1752",0.8697071871669305]
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[416.882986124151,1430.34200846354,207500.75,161903.5,131362.546875,84243,49574.64453125,89305.5625,100884.6171875,107200.4765625,92413.171875,163459.078125,119145.546875,131049.9921875,149246.53125,255570.890625,132829.203125,87,"potential bp|S34 isotope #1",0.965874719953134,null,255570.890625,"n1760",0.7517120736495747]
[79.9660705965103,1427.30334472656,219048.328125,188797.8125,212697.1875,53536.9765625,34832.734375,55991.6796875,99954.515625,114914.3984375,112312.5859375,213166.671875,148048.78125,239912.828125,164231.953125,253534.375,202619.96875,87,"fragment?",0.904849368493204,null,253534.375,"n1761",0.7920776792248321]
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[564.864665542486,1429.9806640625,162280.40625,153853.90625,154956.90625,163928.453125,80599.359375,140202.078125,169113.96875,173708.65625,153210.671875,147099.9375,163496.578125,199227.078125,204399.125,185465.390625,153757.671875,87,"potential bp",0.85708853734461,null,204399.125,"n1764",0.7520181669621058]
[474.853384171348,1429.9226969401,145841.109375,116115.625,116584.09375,58359.4375,35767.11328125,59079.859375,66736.890625,86220.578125,80458,97498.8125,103656.9921875,98789.078125,97035.9375,170220.09375,166664.984375,87,"potential bp",0.880420096354326,null,170220.09375,"n1765",0.8228470694368958]
[117.935816754336,943.546337890625,5521631.5,4826284,4606499,6196129,6362840.5,5949179,6135374.5,6915044,5897824,4541798,5432593,4906150,4620424,4692739.5,5814556,88,"bp",0.997646240329217,1,6915044,"n1766",0.9999999999999999,"118:100_196:91_196:91_197:15_119:12_274:9"]
[195.913161924808,941.132470703125,5033909.5,4293871,4135754.75,6083555.5,6280208,5797319.5,5504295.5,6081520.5,5078813.5,4194656,4873541,4530421.5,4488253,4560831.5,6054716,88,"potential bp",0.996147424843928,null,6280208,"n1767",0.9235792084729887]
[195.913165920406,946.864530436197,5033909.5,4001246.5,4135754.75,6083555.5,6280208,5797319.5,5224303.5,6081520.5,5070946,4194656,4873541,4530421.5,4465560,4298891.5,5395077.5,88,"potential bp",0.940435389381176,null,6280208,"n1768",0.9325461643609303]
[196.913149905351,941.793798828125,862820.4375,700440.5,628956,1046103,1047973.625,925600.125,837213.1875,981394.0625,866311.375,628408.75,784005.625,749259.4375,719205.5625,727367.5625,958694.875,88,"potential bp",0.995332933206765,null,1047973.625,"n1769",0.9064967039286755]
[118.935972163941,942.931595865885,656696.0625,496721.25,563912.4375,716342.75,791612,689806.625,722620.4375,840668.25,715590.125,520562.03125,616787.6875,602432.0625,607901.9375,561215.375,701254.125,88,"potential bp",0.99514768905548,null,840668.25,"n1770",0.9477147987791937]
[273.890533218876,938.794128417968,452551.78125,309352.84375,255124.421875,640982.4375,642621.375,518093.65625,346785.71875,451150.59375,386673.5625,274982.71875,392749.90625,324018.84375,313935,330665.96875,514374.375,88,"potential bp",0.990079289431852,null,642621.375,"n1771",0.7542363079119724]
[197.910677353465,942.452132161458,212955.4375,174173.640625,156117.515625,260741.359375,247976.765625,238402.84375,225784.0625,238941.625,201461.796875,167779.125,196943.03125,184380.703125,196330.921875,180491.078125,244354.34375,88,"potential bp|N15 isotope #1",0.975168493266352,null,260741.359375,"n1772",0.8748658905829747]
[119.934150565458,945.724336751302,167862.421875,155153.578125,139975.390625,192660.1875,192783.765625,187181.265625,182269.140625,191249.796875,191724.109375,143312.21875,153332.34375,150919.0625,154132.5,145244,181751.453125,88,"potential bp",0.978242760657331,null,192783.765625,"n1773",0.9304132206219379]
[274.890450933092,939.522131347656,99207.6484375,72694.03125,57990.19921875,126999.2421875,150928.6875,107641.171875,88547.0078125,102358.25,92305.359375,65501.48046875,88785.3359375,79866.9609375,74658.0390625,67601.890625,110637.171875,88,"potential bp",0.94160003848012,null,150928.6875,"n1774",0.7993250422000246]
[326.609232798233,833.53776719835,6386216,6860734.5,5135301,0,0,0,0,0,0,5876922,3804563.5,5488338.5,4814774,5445152.5,6860751,89,"bp",0.969679353482978,2,6860751,"n1775",1,"327:100_415:40_653:32_327:30_416:16_654:11_277:9_328:8_346:8_830:6"]
[415.141728970559,833.834655761718,1808950.875,1544134.75,1632791.25,0,0,0,0,0,0,1627029.375,1790838.75,2714150.75,1145943.75,1284757,1580279,89,"potential bp",0.964296995265674,null,2714150.75,"n1776",0.8991837878223052]
[653.21888554804,833.377115885416,1902986,1598711.25,1240296.875,0,0,0,0,0,0,1460488.125,1020749,1094878.875,1190136.5,1331199.125,2182639.25,89,"2-mer",0.970102462972346,null,2182639.25,"n1777",0.9776528735575016]
[327.110923468278,833.814548068576,1932259,2089259.625,1655114.875,0,0,0,0,0,0,1906931.25,1138830.125,1606101.125,1260829,1739885.875,1942158.75,89,"bp|C13 isotope #1",0.966914744606863,null,2089259.625,"n1778",0.9957661014786501]
[415.643310057625,833.37754313151,702460.75,599691.875,697160.3125,0,0,0,0,0,0,698145.9375,765939.3125,1131580.125,563057.25,474831.75,526118.625,89,"potential bp",0.960674092425809,null,1131580.125,"n1779",0.8679366522735643]
[654.222181038343,833.219658745659,576984.75,592852.0625,400391.9375,0,0,0,0,0,0,448657.59375,352286.90625,380434.65625,339063.71875,437047.3125,739796.5625,89,"2-mer|C13 isotope #1",0.96492975936773,null,739796.5625,"n1780",0.9771028607232262]
[276.760971380913,833.360995822482,489259.5625,402899.09375,445745.65625,0,0,0,0,0,0,393077.15625,532124.625,645507.8125,300513.125,346115.03125,360200.59375,89,"fragment?",0.957779335015891,null,645507.8125,"n1781",0.8887295766379415]
[327.612093383242,834.070543077257,393029.84375,565602.5625,451428.09375,0,0,0,0,0,0,403232.1875,236960.953125,318202.8125,396058.90625,372760.125,469252.3125,89,"bp|C13 isotope #2",0.947616994727618,null,565602.5625,"n1782",0.978766089853672]
[345.587072698292,834.255655924479,143376.1875,531620.625,420949.5,0,0,0,0,0,0,350395.8125,164852.125,382753.90625,315083.40625,357133.3125,71366.1640625,89,"potential bp",0.91925905027627,null,531620.625,"n1783",0.7883448514788729]
[830.284226360934,833.357774522569,340684.3125,260810.25,216050.1875,0,0,0,0,0,0,217072.1875,297056.6875,425393.6875,185268.328125,176213.09375,314758.9375,89,"potential bp",0.945431037655201,null,425393.6875,"n1784",0.9014332742642804]
[217.739326745965,833.93655734592,304436.46875,370754.8125,308079.6875,0,0,0,0,0,0,309552.25,241387.4375,307682.90625,217349.03125,290513.375,346502.3125,89,"fragment?",0.928329181158982,null,370754.8125,"n1785",0.9911056075785762]
[691.17493253305,833.834330240885,224500.71875,366715,251914.53125,0,0,0,0,0,0,323307.3125,171783.4375,303969.03125,248877.515625,288430.90625,197738.765625,89,"potential bp",0.937896871637653,null,366715,"n1786",0.9471636580877415]
[255.870192589296,832.779995388454,142959.5625,278477.75,318853.84375,0,0,0,0,0,0,284370.71875,209299.09375,292576.5625,286552.375,282250.03125,55690.3984375,89,"fragment?",0.911279364949329,null,318853.84375,"n1787",0.800793821818372]
[423.139205416683,832.816114637586,203852.71875,184687.5625,190199.3125,0,0,0,0,0,0,95127.5234375,79704.1015625,133890.390625,80327.5078125,107192.546875,142131.828125,89,"potential bp",0.864773270378773,null,203852.71875,"n1788",0.926502707358997]
[655.224527169876,833.933546278211,146886.40625,153126.96875,93121.125,0,0,0,0,0,0,91741.609375,90898.9765625,105284.296875,98743.4140625,104363.90625,157818.5625,89,"2-mer|C13 isotope #2",0.910667463693167,null,157818.5625,"n1789",0.9820748969359209]
[831.287353007373,832.938334147135,141996.390625,90069.0625,110587.8203125,0,0,0,0,0,0,137828.96875,135915.375,148209.328125,84410.5625,73997.90625,128450.59375,89,"potential bp|C13 isotope #1",0.91164551113562,null,148209.328125,"n1790",0.9125292540220755]
[150.052761461314,602.371809895833,6081510,6559701.5,6023256.5,14770.6572265625,17196.1953125,19862.40625,28436.859375,26877.46484375,27391.783203125,4683646,3647409.75,4421194.5,4368327.5,5102887.5,6027484.5,90,"bp",0.975250360108808,1,6559701.5,"n1791",1.0000000000000002,"150:100"]
[449.371889986462,427.822998046875,257138.265625,219877.8125,147032.171875,0,0,0,0,60602.1171875,0,476257.65625,5886964.5,6554829.5,109153.5078125,169716.78125,135496.59375,91,"bp",0.908790446563147,1,6554829.5,"n1792",1.0000000000000002,"449:100"]
[102.068056474574,368.022395833333,2639120.25,3921189.25,6159068.5,64206.68359375,68188.75,72494.9140625,73425.5625,92779.8203125,89001.4921875,758982.3125,660714.875,1318965.5,4161036.25,6507508,3897134.5,92,"bp",0.968507090310421,1,6507508,"n1793",1.0000000000000002,"102:100_193:31_103:6"]
[193.057559090722,370.953999837239,2000567.25,1575223.5,1893086.125,0,0,0,0,0,0,1418102.75,1416289.25,1958665.125,1553606.75,1912836.75,1630344.75,92,"potential bp",0.932672541198761,null,2000567.25,"n1794",0.75551454022874]
[103.071398132795,373.364108615451,348435.375,245302.171875,409420.53125,0,0,0,0,0,0,53061.046875,54926.79296875,74164.9296875,253618.890625,349559.46875,191207.890625,92,"bp|C13 isotope #1",0.878909307342483,null,409420.53125,"n1795",0.9355802417143577]
[221.072305411699,371.218444824218,287967.15625,269554.5625,271567.15625,0,0,0,0,0,0,250303.953125,194066.9375,252334.109375,244241.890625,317186.71875,274037.5625,92,"potential bp",0.898129658929806,null,317186.71875,"n1796",0.7899757573925581]
[136.019428252685,537.041442871093,5965552.5,6333416.5,6247015.5,0,0,0,0,0,0,4983196,4861837.5,6361193,5305414.5,6225801.5,6491762.5,93,"bp",0.988588654542285,1,6491762.5,"n1797",1.0000000000000002,"136:100_204:61_244:17_250:10"]
[204.111112388334,542.009216308593,3040326.75,3981364.25,3957263.5,0,0,0,0,0,0,2650211.75,2269033.25,3036809.5,3114782.75,3314946.25,3165310.75,93,"potential bp",0.989420580355367,null,3981364.25,"n1798",0.984919383943864]
[244.069525862951,542.259501139322,1097404.25,942916.4375,1107690.625,0,0,0,18799.40234375,16364.9697265625,7739.83251953125,614524.75,1030672.0625,1026691.4375,713114.625,840179,904540.0625,93,"potential bp",0.930470797508465,null,1107690.625,"n1799",0.9699492843815578]
[250.062342761656,538.285101996527,463918.625,637941.5625,353211.96875,0,0,0,0,0,0,257484.96875,179501.859375,343553.75,181211.953125,241153,243475.984375,93,"potential bp",0.928790497701932,null,637941.5625,"n1800",0.8582913020122437]
[137.022772855978,537.867668999565,296639.6875,340469.90625,356777.9375,0,0,0,0,0,0,240662.890625,253541.578125,318203.125,271087.625,295840.59375,319720.5,93,"bp|C13 isotope #1",0.952255079468429,null,356777.9375,"n1801",0.9960004520451116]
[152.047332747445,531.451599121093,243781.171875,213848.78125,243673.703125,12601.5703125,6391.8798828125,6341.74951171875,21226.673828125,17906.60546875,13359.95703125,272948.21875,198876,355845.21875,119893.984375,249838,169646.40625,93,"potential bp",0.923647887975597,null,355845.21875,"n1802",0.9140574792330348]
[138.015201955722,535.656338161892,272246.15625,355372,354015.53125,0,0,0,0,0,0,233516.75,253652.140625,304952.875,274937.625,305255.5625,301802.5,93,"halogen (F) exchange (hydroxy)",0.942892374004639,null,355372,"n1803",0.9922505726511203]
[208.095943550599,534.678821910511,91520.46875,323673.53125,339199.75,0,0,0,7721.40673828125,8687.8037109375,0,195174.796875,224364.265625,323246.65625,301198.8125,332744.9375,292245.28125,93,"potential bp",0.934096805476486,null,339199.75,"n1804",0.925141614025895]
[441.149674162227,538.420776367187,160762.046875,166897.921875,173529.65625,0,0,0,0,0,0,212167.828125,303591.46875,194874.0625,168608.4375,142351.78125,181457.65625,93,"potential bp",0.921131415398072,null,303591.46875,"n1805",0.8877488874347655]
[231.12198767339,537.29056125217,224715.765625,254133.65625,192419.125,0,0,0,0,0,0,187243.421875,164340.09375,216584.890625,176816.4375,241410.734375,253117.046875,93,"potential bp",0.889427737356617,null,254133.65625,"n1806",0.9911593857921069]
[293.147611865717,535.658779568142,213027.953125,202747.453125,235368.9375,0,0,0,0,0,0,76774.515625,79887.4375,130161.1875,174460.984375,220189.03125,163725.5625,93,"potential bp",0.93227234663583,null,235368.9375,"n1807",0.9238522236481111]
[288.143445729124,532.481770833333,198316.375,216125.515625,227490.5,0,0,0,0,0,0,164787.171875,152381.09375,219989.859375,149469.265625,177647.78125,196192.734375,93,"potential bp",0.91501544902976,null,227490.5,"n1808",0.9915558607585399]
[191.017142437483,536.214233398437,145411.5625,124910.546875,130451.5625,0,0,0,0,0,0,144657.03125,170401.390625,131154.03125,132194.25,120163.9453125,142606.390625,93,"potential bp",0.89522493784914,null,170401.390625,"n1809",0.9576266639192708]
[80.9644460925983,536.067891438802,137431.5625,129343.6484375,122719.2109375,0,0,0,0,0,0,110560.921875,90600.5234375,133285.53125,113304.1875,148424.40625,145113.828125,93,"fragment?",0.813091663562211,null,148424.40625,"n1810",0.9938910902673553]
[136.978264812926,1403.41732584635,5054158.5,5468169.5,6400434.5,4364052.5,4600272,4132008.75,5671300.5,4579707,3974472.25,6444939.5,5558200.5,5030938,5096584,3833311,5099892.5,94,"bp",0.948466145277656,1,6444939.5,"n1811",1,"137:100_237:12"]
[236.960979999846,1404.20733235677,698320.25,792336.8125,739241.3125,514093.90625,614120.8125,600798.0625,712891.8125,528064.75,479351.8125,752078.5,705496.625,571444.375,646448.4375,418724.78125,581220.0625,94,"potential bp",0.94381217295415,null,792336.8125,"n1812",0.8580851673672046]
[138.974098527423,1403.22932942708,254912.875,266633.09375,298963.46875,196477.25,212645.65625,197840.34375,292299.46875,190689.25,167284.109375,341194.875,269852.09375,256445.890625,221873.5,196696.75,223652.1875,94,"halogen (F) exchange (hydroxy)",0.933730480918332,null,341194.875,"n1813",0.9402702938965344]
[128.95547635371,1405.52399088541,149470.1875,188267.453125,163313.921875,114687.8046875,116818.828125,113428.109375,153100.265625,128075.1328125,113401.265625,154756.1875,174319.671875,132844.703125,144366.78125,107776.7734375,122913.875,94,"fragment?",0.900008861132597,null,188267.453125,"n1814",0.7996344197576062]
[137.981643518134,1404.22867024739,125117.46875,125939.890625,140306.4375,94785.3828125,104012.234375,96346.5859375,136423.46875,93938.640625,93151.2421875,148075.125,134558.390625,120527.328125,75072.2890625,96970.8515625,102958.5,94,"bp|C13 isotope #1",0.911897018767585,null,148075.125,"n1815",0.805380009816623]
[237.960563711407,1404.64599609375,57667.81640625,88538.4609375,83858.9296875,61748.33203125,76577.8125,54597.359375,64816.19140625,60331.3359375,59636.58984375,91424.3515625,70143.109375,77888.296875,70101.5859375,57464.49609375,72702.2265625,94,"potential bp",0.875510798349497,null,91424.3515625,"n1816",0.7633525825163907]
[137.977619430856,1404.64132486979,44606.2734375,46807.9609375,67096.28125,33773.2734375,44637.8359375,38446.65234375,59682.95703125,43380.5234375,40707.30859375,61026.73046875,52081.92578125,53402.81640625,52589.6015625,41203.86328125,48403.90625,94,"potential bp",0.902506304668567,null,67096.28125,"n1817",0.892690994310085]
[138.98254143272,1403.95665690104,57935.859375,62195.0625,52750.9765625,30615.53125,39910.5859375,38412.8203125,43429.89453125,33719.421875,38627.83984375,61787.36328125,54488.05078125,42617.17578125,58170.79296875,32700.533203125,44752.265625,94,"bp|O18 isotope #1",0.839465673706928,null,62195.0625,"n1818",0.7518172225635418]
[264.136180200442,1409.37066243489,41309.8671875,45603.61328125,46130.7421875,35227.9375,32436.91015625,24787.47265625,46185.21875,37883.546875,22339.197265625,47670.5390625,39401.8515625,27704.06640625,40747.05859375,31319.208984375,52700.05078125,94,"potential bp",0.887662687380997,null,52700.05078125,"n1819",0.7567410506078718]
[181.066774701776,622.648661295572,5904245,6289223,5836607,0,0,0,0,0,0,6043712.5,5630536,6439604,4809911,5423031.5,5286944.5,95,"bp",0.984149068686335,1,6439604,"n1820",1,"181:100_146:9"]
[145.982745659165,619.264599609375,473482.625,585309.5625,487941.75,233513.25,262737.5,259470.21875,261508.625,284570.09375,261097.171875,387523.3125,457944.25,597662.9375,476469.21875,494740.6875,482165.5625,95,"fragment?",0.8754734719485,null,597662.9375,"n1821",0.9363273806073846]
[121.908486630213,326.891396077474,4425227,5791181.5,4975402.5,3434208.25,4065716.75,4681954.5,4051199,3849967.5,5068187,5107655.5,5401922.5,4682583,4070924.25,4185896,6138739,96,"bp",0.994766132965425,1,6138739,"n1822",1.0000000000000002,"122:100"]
[121.90848886433,328.977264404296,4149168,4995695,4504210,2285906.75,4237983.5,4146948,5393491.5,5214349.5,5195718,5107655.5,5401922.5,4682583,4070924.25,4185896,6138739,97,"bp",0.990812003087102,1,6138739,"n1823",0.9999999999999999,"122:100"]
[177.046030222313,304.311106363932,4564496.5,4864346,4433093,0,0,0,0,0,0,4795043,4118387,5929107.5,1939716,2238483.75,3302617.75,98,"bp",0.981877572488262,1,5929107.5,"n1824",0.9999999999999998,"177:100_228:86_189:85_189:69_190:7_178:7_289:7_271:6_202:6_245:6"]
[228.111205228845,302.460445827907,4086128.75,4808188.5,4271143,0,0,0,0,0,0,3937471.75,3854033.5,5071195,2467963.25,2492018.75,4097015.5,98,"potential bp",0.978498074481697,null,5071195,"n1825",0.9827912639147633]
[189.100277178204,300.602469889322,3123193,5019979.5,3396503.5,5472.59912109375,5351.62646484375,6856.4619140625,10470.107421875,10641.1943359375,8414.9072265625,3440851,2920695.25,4103733.5,2148146.25,2581541.25,4296350.5,98,"potential bp",0.967703820780981,null,5019979.5,"n1826",0.94051606667298]
[189.100265249232,307.199267578125,3123193,3602886,3107533.75,5238.1767578125,5351.62646484375,6856.4619140625,10470.107421875,10631.783203125,8414.9072265625,3440851,2920695.25,4103733.5,1394727.75,1705059.5,2643502,98,"potential bp",0.86028229520539,null,4103733.5,"n1827",0.9980192973410167]
[190.103635426267,300.325998942057,389870.71875,325090.4375,326881.53125,0,0,0,0,0,0,328863.3125,278977.4375,440471.125,229291.875,257864.453125,383393.90625,98,"potential bp|C13 isotope #1",0.884054175772818,null,440471.125,"n1828",0.9579228975522709]
[178.049309882849,310.139336480034,303559.09375,358935.34375,299568.5625,0,0,0,0,0,0,320189.75,285692.125,394484.3125,147042.328125,149834.3125,323401.40625,98,"bp|C13 isotope #1",0.92681910214486,null,394484.3125,"n1829",0.9859914723982791]
[289.163909173363,301.153778076171,292132.59375,393363.15625,278206.4375,0,0,0,0,0,0,302763.40625,272390.53125,387249.65625,165077.609375,190033.28125,312177.9375,98,"potential bp",0.916437418370277,null,393363.15625,"n1830",0.9785474301044337]
[271.116914769919,302.492997911241,339206.9375,363922.9375,352380.1875,0,0,0,0,0,0,344430.5,268620.3125,373453.96875,190448.875,221546.0625,343175.75,98,"potential bp",0.955791024018468,null,373453.96875,"n1831",0.9737421741738802]
[202.131829322984,306.527889675564,309110.125,365315.25,312717.28125,0,0,0,0,0,0,298906.71875,244639.609375,327863.28125,133503.5,181291.21875,215061.265625,98,"potential bp",0.928558789601356,null,365315.25,"n1832",0.9860349987814041]
[245.137639116457,304.490000406901,309619.25,346225.4375,266525.5625,0,0,0,0,0,0,289389,298778.1875,362001.1875,130360.234375,162927.453125,276106.03125,98,"potential bp",0.944012969332162,null,362001.1875,"n1833",0.9886015872114418]
[179.041937784845,307.16066148546,209954.78125,246397.5,261669.890625,0,0,0,0,0,0,269879.875,225209.1875,323295.78125,104152.3203125,119261.65625,196098.171875,98,"halogen (F) exchange (hydroxy)",0.918010809461377,null,323295.78125,"n1834",0.9939094495734905]
[275.148275690025,302.015441894531,225447.921875,220091.625,215410.390625,0,0,0,0,0,0,283777.9375,196089.296875,236129.375,144634.5625,135757.6875,198426.65625,98,"potential bp",0.915508542433338,null,283777.9375,"n1835",0.9715167670109164]
[278.093643502544,301.502221001519,219414.234375,175515.828125,162821.734375,0,0,0,0,0,0,155910.15625,147131.734375,208475.078125,86293.7734375,98120.2734375,172451.71875,98,"potential bp",0.839058963486673,null,219414.234375,"n1836",0.9730986486328407]
[214.19344322684,223.142799886067,4460488.5,5582932,5252519,37475.7265625,46209.703125,58797.33984375,116373.3828125,131376.046875,131119.03125,2079866.75,3629045.25,4893828,3105776,4399179.5,5367088.5,99,"bp",0.957730056413325,1,5582932,"n1837",1,"214:100_466:23_215:14_585:12_452:10_291:9_731:7_745:6"]
[466.306180326287,223.79472767223,737425.375,1005654.1875,971922.25,0,0,0,15208.2841796875,8747.765625,0,989866.1875,1037682.125,1294525.125,695144.1875,944574.0625,784899.25,99,"potential bp",0.953740814516816,null,1294525.125,"n1838",0.9028464316259993]
[215.196796882821,223.425213405064,513334.25,727910.4375,779314.25,0,10583.3857421875,4814.5322265625,19605.087890625,20510.49609375,19591.630859375,371440.4375,383149.125,566217.625,446501.78125,662369.0625,690932.875,99,"bp|C13 isotope #1",0.937984767613713,null,779314.25,"n1839",0.9822444949299034]
[585.469298426024,224.524916330973,523711.125,696128.1875,479699.9375,0,0,0,8119.5654296875,11229.603515625,11270.3115234375,411468.6875,404563,271897.40625,475670.78125,501300.84375,540415.375,99,"potential bp",0.929758405373866,null,696128.1875,"n1840",0.9216244062920377]
[452.290282818074,224.15689086914,291313.53125,456011.5,527863.5625,0,0,0,0,0,0,470178.34375,500921.125,546078.1875,294389.1875,420094.84375,374153.4375,99,"potential bp",0.825929776605133,null,546078.1875,"n1841",0.8974731457885369]
[291.183554539974,223.552167256673,358419.40625,361632.9375,514540.65625,0,0,0,0,0,0,0,0,0,411668.65625,446790.40625,416779.5,99,"potential bp",0.894884340372566,null,514540.65625,"n1842",0.750259458959644]
[730.560449430574,222.091554429796,310849.8125,303234.84375,256327.8125,0,0,0,0,0,0,213033.65625,200873.75,268956.28125,260405.296875,415323.5,276678.875,99,"potential bp",0.910138064766245,null,415323.5,"n1843",0.9261429082215731]
[744.576488391886,223.759219699435,231742.734375,257653.546875,273146.65625,0,0,0,0,0,0,159940.3125,263341.8125,250083.140625,298763.25,354914.3125,292169.90625,99,"potential bp",0.90364160686359,null,354914.3125,"n1844",0.933564782692064]
[218.115556547411,224.29433356391,70197.8046875,66206.9921875,62474.73046875,0,0,0,0,0,0,51764.4921875,69212.3125,47139.39453125,121147.6015625,153452.984375,171884.78125,99,"potential bp",0.876901612383421,null,171884.78125,"n1845",0.7722396614095082]
[323.051936635142,729.308675130208,4457501.5,5002157.5,4665205,0,0,0,0,0,0,2923528.5,4048586.25,4534961,3845772.25,4517558.5,5565628,100,"bp",0.955080714135996,1,5565628,"n1846",0.9999999999999998,"323:100_262:66_161:41_132:20_230:15_620:11_250:10_145:8_199:7"]
[262.045237409249,732.679122924804,3399873.5,3032471.25,3671183.75,0,0,0,0,0,0,265010,0,64501.51171875,2237431.5,2638831.75,2750741.5,100,"fragment?",0.953530893395895,null,3671183.75,"n1847",0.7534883134257249]
[161.032385814682,727.934109157986,1576962.625,1842836.25,1638353,0,0,0,0,0,0,1513113,1326004.25,1761974.625,1308760.375,1394438.375,2285076,100,"fragment?",0.942679313516654,null,2285076,"n1848",0.9815977610055138]
[132.042222868338,729.874670410156,972622.3125,949291.8125,1046054.3125,21277.154296875,21144.2109375,21412.455078125,59761.4375,52668.57421875,49994.0859375,764508.0625,641950.5625,914970.375,723365.6875,812643.75,1086118.625,100,"fragment?",0.923472185478441,null,1086118.625,"n1849",0.983141751713947]
[230.01907819233,724.775438096788,587363.4375,523579.53125,575755.25,0,0,0,0,0,0,320811.75,423991.9375,541823.375,331912.75,853873.0625,545586.9375,100,"fragment?",0.913687059754741,null,853873.0625,"n1850",0.938189788066871]
[620.302357319173,730.1320054796,443128.90625,578008,505090.125,0,0,0,0,0,0,534192.25,479657.03125,526042.375,455788.75,624468.75,620234,100,"potential bp",0.93873271074985,null,624468.75,"n1851",0.9740060317343248]
[250.104113142907,726.695990668402,197717.25,382140.09375,359540.25,0,0,0,0,0,0,322285.875,271468,353023.8125,322212.03125,536078.5625,212209.453125,100,"fragment?",0.890521266025265,null,536078.5625,"n1852",0.8743637028019539]
[145.037515710131,727.520670572916,348451.5625,322168.625,415253.53125,0,0,0,0,0,0,250890.265625,243719.890625,370041.09375,267081.46875,382909.84375,433316.5625,100,"fragment?",0.88122246318446,null,433316.5625,"n1853",0.9832295385490514]
[199.024671510316,732.758628845214,283181.9375,257745.1875,377961.53125,0,0,0,0,0,0,0,289607.59375,229153,255708,229502.8125,312128.375,100,"fragment?",0.875793990118848,null,377961.53125,"n1854",0.918941468772256]
[101.992836765165,698.347499302455,2471134.75,3611250.75,3417147.25,2151479.5,2567101,2721805.5,5535161,3584614,3530653.75,0,2619875,3559095.25,3691800.5,4973753.5,2021169.5,101,"bp",0.938530714924833,1,5535161,"n1855",1,"102:100"]
[287.246096492555,247.165600585937,5359998.5,4780376,5526749.5,0,0,0,0,0,0,0,116174.46875,348654.875,0,0,0,102,"bp",0.969903585051663,1,5526749.5,"n1856",1,"287:100_288:18_330:9_243:6"]
[288.249504273411,247.981002807617,1005489.5625,834527.4375,912634.5625,0,0,0,0,0,0,0,0,0,0,0,0,102,"bp|C13 isotope #1",0.970457890178657,null,1005489.5625,"n1857",0.9972502251141799]
[330.240964458187,250.673283168247,506625.15625,396550.8125,408148,0,5444.482421875,0,0,13449.708984375,4771.25146484375,0,0,0,21131.076171875,0,0,102,"potential bp",0.945320156850877,null,506625.15625,"n1858",0.9912896382331923]
[243.220248944275,248.162802124023,256776.71875,308896.0625,301348.59375,0,0,0,0,0,0,0,95169.625,281451.3125,0,0,0,102,"fragment?",0.900755036874052,null,308896.0625,"n1859",0.838260520923973]
[160.110009948393,252.5769337972,139452.6875,105017.7109375,138209.125,13963.4638671875,17862.4453125,15204.6005859375,32246.982421875,39299.20703125,36154.359375,81047.265625,92189.2421875,57921.8671875,52423.70703125,39699.203125,100214.421875,102,"fragment?",0.819407313282221,null,139452.6875,"n1860",0.7864778700762945]
[177.046029637194,335.2247789171,4441369,5461213,5150236.5,0,0,0,0,0,0,4866068.5,3814845.5,3482592.5,3638201.25,4437810,4980766,103,"bp",0.979472754077366,1,5461213,"n1861",1,"177:100_189:60_228:40_173:38_230:17_132:12_190:6"]
[189.100248190254,337.638095092773,2483776,3293770.75,3107508,0,0,0,0,0,9068.0927734375,2646947,2095359.625,2020891.75,2187710.5,2663500.25,2971172.5,103,"potential bp",0.974694972873885,null,3293770.75,"n1862",0.9980527498843533]
[228.111189965439,340.657887776692,1517779.875,955040.6875,978548.5,0,0,0,0,0,0,1462556.375,1278658.875,1304902.125,1563447.375,1874385.75,2184181.25,103,"230.13-H2",0.88923749034124,null,2184181.25,"n1863",0.8914598171511313]
[173.105328834551,339.612664116753,1068678.875,2033559.875,1816612.75,0,0,0,0,0,0,1306935.375,1280711.875,1248094.25,1786674.625,2096746.625,1996136.375,103,"fragment?",0.929482136890609,null,2096746.625,"n1864",0.9519996432675193]
[230.126717798004,340.536665174696,615286.875,910588.9375,805859.9375,0,0,0,0,0,0,640029.875,556702.4375,492403.78125,682250.5625,746568.9375,763999.25,103,"228.11+H2",0.921776370008301,null,910588.9375,"n1865",0.9882085106855414]
[132.078681801103,330.834802246093,481867.3125,586583.5,527922.9375,20872.087890625,18663.27734375,23762.181640625,44050.5546875,34183.74609375,20350.244140625,109274.25,161836.109375,454897.53125,433690.65625,629286.125,592142.3125,103,"fragment?",0.981343271809334,null,629286.125,"n1866",0.8476271713351468]
[190.103620528743,335.924329969618,265188,252399.453125,335175.34375,0,0,0,0,0,0,226812.75,187257.34375,200586.625,198599.296875,257864.453125,284746.78125,103,"potential bp|C13 isotope #1",0.81970396019604,null,335175.34375,"n1867",0.9828565907379114]
[225.111518015231,336.73341623942,151264.234375,162897.046875,173759.75,0,0,0,18016.47265625,11177.0732421875,9956.578125,176547.359375,141616.140625,124237.703125,112335.1953125,106836.1640625,169288.5,103,"potential bp",0.897522506465986,null,176547.359375,"n1868",0.9814817031334679]
[289.127440512657,652.653449164496,4954138,5433726,4573035.5,0,0,0,0,0,0,4552009,3738845,5065140.5,4285813.5,4977740,4762726.5,104,"bp",0.980453070043767,1,5433726,"n1869",1.0000000000000002,"289:100_159:39_246:38_154:18_203:17_216:15_290:12_278:10_145:6_146:6_465:6"]
[159.053167316122,648.370640345982,2046090.375,2075973.875,2142058.5,8635.4560546875,3221.7275390625,0,6393.693359375,5566.2724609375,5391.65380859375,1713979.125,1702928.75,1890979.125,1732996.625,2022875.375,1836136.375,104,"fragment?",0.960838341356921,null,2142058.5,"n1870",0.992955520666905]
[246.121562645311,649.204996744791,2046022.75,1960558.375,1924024.625,0,0,0,0,0,0,1600137.25,1693293.75,1968223.75,1686280.125,1980577.625,1625667.125,104,"CONH",0.981574584659962,null,2046022.75,"n1871",0.9919505205254836]
[154.003139029895,652.336901855468,961237.75,967033.8125,878456.375,0,0,0,5701.88525390625,0,0,746363.1875,609667.5,843031.6875,683918.8125,879499.9375,906666.0625,104,"fragment?",0.965645611271741,null,967033.8125,"n1872",0.9940946329400703]
[203.090216407037,650.037550184461,715849.625,903510.5,777853.375,0,0,0,0,0,0,828900.8125,750227.875,689914.125,611750.0625,842218.5625,736755.9375,104,"fragment?",0.963582833592316,null,903510.5,"n1873",0.9848497544078474]
[216.147350793145,650.72122531467,699055.25,745173.8125,773418.9375,0,0,0,0,0,0,707594.1875,640472.625,721200.625,724012.8125,808596.5,696842.625,104,"fragment?",0.958850260696598,null,808596.5,"n1874",0.9916625125207327]
[290.130895112931,652.240885416666,590846.9375,579288.5,601037.25,0,0,0,0,0,0,513537.9375,484567.9375,657485.4375,564901.8125,561567.75,560227.9375,104,"bp|C13 isotope #1",0.961945918729715,null,657485.4375,"n1875",0.9928929042068712]
[278.093586830874,651.962226019965,498078.25,495877.78125,484324.3125,0,0,0,0,0,0,443596.75,336872.0625,513127.625,443367.3125,537310.375,556816.625,104,"fragment?",0.960689242802298,null,556816.625,"n1876",0.9929067149891192]
[144.563677427886,653.474114312065,260433.421875,266266.59375,271082.53125,0,0,0,0,0,0,231528.546875,177794.640625,272890.5625,191468.640625,331969.375,253807.515625,104,"multi-charged (2)",0.901394695963348,null,331969.375,"n1877",0.9840779403346962]
[146.057921009018,655.694669596354,324827.4375,283399.78125,250584.296875,47391.49609375,42627.74609375,36000.41796875,48510.8125,41372.3671875,33913.6171875,270552.09375,235564.1875,265595.0625,232131.796875,309418,241740.734375,104,"fragment?|O18 isotope #1",0.920938752163828,null,324827.4375,"n1878",0.9862962599521488]
[465.159373950694,651.000094943576,231226.640625,224166,234188.296875,0,0,0,0,0,0,197690.65625,183809.734375,307336.21875,166141.765625,159838.296875,221351.140625,104,"glucoronic acid-H2O",0.949936921124381,null,307336.21875,"n1879",0.9641551749492497]
[237.084951285892,650.312662760416,229502.984375,236058.078125,294080.40625,0,0,0,0,0,0,196258.421875,197994.5625,223644.15625,212649.96875,221838.859375,225856.484375,104,"fragment?",0.944577078616986,null,294080.40625,"n1880",0.9794503422007379]
[247.124901415962,648.788662380642,223278.953125,227233.984375,247360.390625,0,0,0,0,0,0,167737.21875,170804.765625,220822.078125,165243.40625,274614.9375,195976.15625,104,"CONH|C13 isotope #1",0.923500497444823,null,274614.9375,"n1881",0.9789880348090485]
[383.142830803382,650.02943250868,194739.328125,191995.546875,188858.9375,0,0,0,0,0,0,145013.796875,91960.578125,184364.71875,134639.703125,226885.53125,253195.484375,104,"potential bp",0.908404598492799,null,253195.484375,"n1882",0.9574037843805787]
[192.063467285142,651.507470703125,225164.46875,230874.671875,198584.59375,16049.8349609375,17106.287109375,13314.001953125,14067.7314453125,13078.505859375,15892.8447265625,189091.25,121956.9375,241935.375,185311.25,200013.65625,217248.578125,104,"fragment?",0.908163511482917,null,241935.375,"n1883",0.9890404454882722]
[311.109715392499,652.649325900607,178162.640625,122118.9453125,163416.671875,0,0,0,0,0,0,144736.96875,111910.1640625,133158.9375,109431.75,127124.234375,138632,104,"2M+Na",0.889006487053157,null,178162.640625,"n1884",0.9696102050617357]
[160.056552104183,649.071438259548,152352.0625,159165.1875,133098.859375,0,0,0,0,0,0,140153.453125,126026,125441.15625,156241.625,135905.734375,175618,104,"fragment?|C13 isotope #1",0.879795694305371,null,175618,"n1885",0.9812890713130777]
[144.053453277895,650.170111762152,122156.7265625,128680.9453125,151606.921875,0,0,0,0,0,0,114190.8203125,137847.234375,131101.46875,107526.1015625,162150.953125,122611.0234375,104,"fragment?",0.922674986444337,null,162150.953125,"n1886",0.9722377942473581]
[233.090002468884,653.065653483072,114546.9765625,133797.96875,131943.4375,0,0,0,0,0,0,100075.7109375,74446,139231.0625,77242.5,126833.1640625,159596.015625,104,"fragment?",0.84234156087364,null,159596.015625,"n1887",0.967146463433881]
[206.167137627074,235.891666666666,4213184.5,3966510.5,3711685.25,425811.5,650821.75,639370.5625,1021435,991858.8125,972121.0625,5265033,5024242.5,4936759.5,2653508.5,3844075.5,4398680.5,105,"bp",0.974201654772387,1,5265033,"n1888",1,"206:100_766:41_893:36_907:31_172:29_894:20_154:18_879:18_865:18_207:17_396:17_908:16_739:14_935:13_298:11_880:10_866:10_300:8_936:8_414:7_921:7_909:6"]
[765.561619392492,232.394334581163,1383471.875,2137907.75,1465447.375,0,0,0,0,0,0,1804340.5,1523011.875,1408683.5,906204.6875,1288880.25,2101415.5,105,"potential bp",0.933564274839968,null,2137907.75,"n1889",0.936791370429508]
[892.613773669115,234.496777004665,1816097,1704990.75,1481541.75,0,0,0,0,0,0,1506553.625,1367197.125,1667679.25,1336682.125,1888370.75,1631156.875,105,"potential bp",0.973873565094402,null,1888370.75,"n1890",0.931386975866128]
[906.629482485067,234.338779025607,1503420.75,1399545.75,1239837.375,0,0,0,0,0,0,1247740,1007117.125,1287532.5,1185638.125,1645513.625,1275389.875,105,"potential bp",0.970399610496793,null,1645513.625,"n1891",0.9065212693008865]
[172.146439858123,233.240668741861,1275171.375,1062611.5,1167588.25,124262.3828125,166993.1875,159981.421875,414886.21875,415681.65625,419578.4375,1187213.625,1459092.625,1549833.5,584083.4375,788143.5625,821304.0625,105,"fragment?",0.966545791651897,null,1549833.5,"n1892",0.936065276062173]
[893.617144816342,233.802554660373,974807.625,933587.875,816202,0,0,0,0,0,0,801368.75,636782.875,863168.4375,737303.25,1041753.625,859367.75,105,"potential bp|C13 isotope #1",0.946191389689048,null,1041753.625,"n1893",0.9102007022996679]
[154.003176153291,240.074417114257,653931.875,939137.5,900980.875,0,0,0,5949.77880859375,4827.22412109375,5891.8466796875,696769.625,650733.9375,709097.125,447353.90625,847675.4375,869216.1875,105,"fragment?",0.88062215364832,null,939137.5,"n1894",0.914488165725446]
[878.598215334604,235.458555433485,909646.375,930295.5625,861510.25,0,0,0,0,0,0,782952.625,734925.625,857061.25,645001.9375,876588.125,846553,105,"potential bp",0.965582720703091,null,930295.5625,"n1895",0.9402258386847306]
[864.582265553816,234.634111192491,855704.4375,926404.25,722741.6875,0,0,0,0,0,0,796239.625,691331.5625,802033.3125,637209.625,900603.8125,839013.75,105,"potential bp",0.960408747600549,null,926404.25,"n1896",0.939255908795708]
[207.170462013914,235.978267415364,646574.5,693972.25,553783.0625,67196.78125,90929.578125,96215.7734375,162796.390625,159696.8125,142942.015625,897530.8125,739801.75,762281.3125,353573.1875,622128.6875,676324.4375,105,"bp|C13 isotope #1",0.956731372095014,null,897530.8125,"n1897",0.9926874082402514]
[396.227894870957,234.084777832031,263798.25,356125.03125,241495.859375,0,0,0,0,0,0,574307,892139.625,746096.5,130334.7734375,180148.078125,342256.65625,105,"potential bp",0.930161084083681,null,892139.625,"n1898",0.8689523561485477]
[907.632864303396,233.625445895724,809398.875,677621.5,725757.0625,0,0,0,0,0,0,620558.375,596659.4375,761788.1875,673157.0625,862152.8125,674847.5625,105,"potential bp|C13 isotope #1",0.95678641546227,null,862152.8125,"n1899",0.9096621993116071]
[738.532977312001,236.416332668728,533339.9375,687487,655391.3125,0,0,0,0,0,0,639735.6875,590144,584159.6875,341451.875,465665.4375,736766.5625,105,"potential bp",0.91323359674375,null,736766.5625,"n1900",0.9551605887707975]
[934.660678566289,234.613445705837,671054.0625,611858.625,547546.3125,0,0,0,0,0,0,478266.03125,446136.8125,519203.78125,538824.5625,674159.25,550674.1875,105,"potential bp",0.951077237913868,null,674159.25,"n1901",0.8909320700377523]
[298.120680019906,236.130777994791,331049.46875,348212.15625,317098.53125,0,0,0,0,0,0,261798.5625,365654.65625,192846.140625,409641.34375,469288.90625,574757.625,105,"potential bp",0.961874812505258,null,574757.625,"n1902",0.8027925729243267]
[879.601669673585,234.354446411132,498371.90625,552508.4375,444937.8125,0,0,0,0,0,0,375243.5,462339.5,440512.8125,389517.375,519168.9375,410881.03125,105,"potential bp|C13 isotope #1",0.932176963449577,null,552508.4375,"n1903",0.9174803348443282]
[865.585808675861,235.046444363064,503958.40625,446662.90625,408427.8125,0,0,0,0,0,0,428407.90625,395447.6875,423909,370670.78125,372119.8125,457321,105,"potential bp|C13 isotope #1",0.931014944482543,null,503958.40625,"n1904",0.946939247743068]
[300.168698807196,235.320888943142,212706.84375,222380.1875,247597.84375,0,0,0,0,0,0,304802.75,406433.625,365173.125,209008.515625,268355.03125,235871,105,"potential bp",0.943016184134369,null,406433.625,"n1905",0.9639001678523168]
[935.66413249267,234.328111436631,342795.34375,383651.28125,315555.28125,0,0,0,0,0,0,276399.78125,261331.328125,349859.375,356249.53125,400186.65625,361265.71875,105,"potential bp|C13 isotope #1",0.943540438345792,null,400186.65625,"n1906",0.8856750018615481]
[414.168074803655,233.096557617187,191733.578125,214835.8125,154104.65625,0,0,0,0,0,0,181813.453125,251873.125,167168.640625,241227.484375,345602.78125,390553.125,105,"potential bp",0.915562893061023,null,390553.125,"n1907",0.8189458873329162]
[920.645016541567,233.365665011935,342239.6875,349450.90625,309119.21875,0,0,0,0,0,0,316842.0625,246243.09375,274741.5625,277673.125,359639.21875,318037.34375,105,"potential bp",0.93709873307586,null,359639.21875,"n1908",0.9147868506972725]
[908.636572038697,234.771999782986,314625.96875,264715.90625,255125.875,0,0,0,0,0,0,208871.625,203859.875,216160.609375,223085.125,263078.96875,249221.203125,105,"potential bp|C13 isotope #2",0.891653839152383,null,314625.96875,"n1909",0.8974718952856018]
[214.063170177659,232.532223171658,218663.078125,238928.203125,191800.078125,0,0,0,0,0,0,214874.453125,200826.5,76277.2734375,194658.03125,176279.796875,220907.9375,105,"potential bp",0.818050296087329,null,238928.203125,"n1910",0.8622886567500643]
[242.094588746904,232.102111816406,106025.78125,103451.015625,107151.453125,0,0,0,0,0,0,120047.078125,162408.71875,74368.28125,128889.7578125,180566.828125,212395.984375,105,"potential bp",0.925801480906981,null,212395.984375,"n1911",0.8403683422223055]
[234.162091233779,236.405466715494,180571.671875,189992.953125,198892.125,21983.451171875,19749.890625,20959.345703125,38199.58203125,34350.6875,35700.1171875,145029.21875,122354.8515625,53265.55078125,106488.8828125,167823.6875,167842.8125,105,"carbon monoxide",0.840088316389312,null,198892.125,"n1912",0.77878739871724]
[173.149819754411,232.437468465169,117552.59375,129577.2890625,121239.359375,13711.103515625,16224.564453125,19334.25390625,44469.2421875,44930.41796875,42836.65234375,159435.1875,177885.609375,157310.9375,53827.46484375,85033.9296875,96156.5703125,105,"fragment?|C13 isotope #1",0.875865793330259,null,177885.609375,"n1913",0.9473823715617702]
[219.093005629632,266.450778537326,4133568.25,4866692.5,4534158,0,0,0,0,0,0,3296224,3464622.5,5074654,3798348.25,4777605.5,4552690,106,"bp",0.963086599277,1,5074654,"n1914",1,"219:100_258:74_219:39_259:10_220:9_221:8_175:8_426:7_179:7_450:6"]
[258.158099153795,267.421664767795,3035008.25,3328898,3137388,0,0,0,0,0,0,2690323.25,2538315.75,3730091.75,2466763,3061785.75,2970599.75,106,"potential bp",0.967949917463364,null,3730091.75,"n1915",0.9943456016557907]
[219.056623208975,265.066999647352,1760614.5,1992494,1833955.375,0,0,0,0,0,0,1555481.25,1220016.25,1888723.875,1412422.5,1534566.75,1766821.5,106,"centroid artefact",0.972006431369453,null,1992494,"n1916",0.9882572477181533]
[259.161272483452,266.734666612413,411556.125,405779.125,415743.6875,0,0,0,0,0,0,387189.4375,376228.1875,491590.03125,357432.34375,369712.21875,377427.125,106,"potential bp|C13 isotope #1",0.956988655361787,null,491590.03125,"n1917",0.9827707857335903]
[220.096399350588,266.173889160156,417666.65625,456827.84375,428902.75,0,0,0,0,0,0,318214.5,356045.4375,440731.0625,382339.5,400180,478121.65625,106,"bp|C13 isotope #1",0.950693727763614,null,478121.65625,"n1918",0.9931679155371492]
[221.105244533958,266.312778049045,320546.28125,365802.96875,366238.65625,0,0,0,0,0,0,238166.359375,231478.953125,359198.96875,287414.34375,416471.21875,294277.78125,106,"potential bp",0.930235122386303,null,416471.21875,"n1919",0.9902701373159507]
[175.066745993199,265.343000623914,289091.46875,385977.09375,335835.53125,0,0,0,0,0,0,251450.4375,242394.640625,323075.03125,272120.78125,293127.375,346922.875,106,"fragment?",0.962782199420122,null,385977.09375,"n1920",0.9910978767290852]
[426.248197052205,266.034664577907,226667.625,281803.3125,340734.375,0,0,0,0,0,0,39906.3515625,17241.314453125,39723.54296875,244702.421875,316136.96875,219892.046875,106,"potential bp",0.945053450983227,null,340734.375,"n1921",0.7682389500680914]
[179.058347555824,267.005221896701,273201.09375,339777.3125,309093.34375,0,0,0,0,0,0,233204.296875,239433.828125,262008.328125,198271.296875,287906.5625,294106.84375,106,"fragment?",0.942464359485697,null,339777.3125,"n1922",0.9853126440137293]
[450.167680241368,265.585620880126,277162.6875,296967.9375,293582.5,0,0,0,0,0,0,99166.125,0,43167.82421875,185112.15625,209221.703125,170960.25,106,"potential bp",0.963205935208395,null,296967.9375,"n1923",0.7724737021222458]
[218.069210668046,270.195668538411,262449.9375,199165.921875,214847.109375,0,0,0,0,0,0,42818.45703125,33670.3046875,15367.283203125,157110.59375,179120.359375,143761.28125,106,"fragment?",0.90861308185671,null,262449.9375,"n1924",0.7521262830940354]
[228.126466343446,269.783667670355,158285.59375,161197.046875,239976.65625,0,0,0,0,0,0,39714.03125,18117.849609375,16718.84765625,167995.125,249037.84375,166137.953125,106,"potential bp",0.949093896666456,null,249037.84375,"n1925",0.7561561555487173]
[221.088830436617,266.58755493164,198037.75,228820.859375,231742.078125,0,0,0,0,0,0,147014.5625,160341.75,231187.640625,168698.09375,197680.5,195023.8125,106,"halogen (F) exchange (hydroxy)",0.934717452701642,null,231742.078125,"n1926",0.9952993565006004]
[247.051526254547,267.845553927951,150484.765625,188228.953125,172733.921875,0,0,0,0,0,0,88933.8515625,104491.3125,146989.078125,121599.9609375,132407.015625,168201.984375,106,"potential bp",0.916464087932313,null,188228.953125,"n1927",0.9789442311127727]
[220.060025903836,264.506218804253,150487.390625,167815.953125,160852.296875,0,0,0,0,0,0,138602.65625,115936.640625,164902.921875,121624.0859375,132617.953125,177605.296875,106,"potential bp",0.933747037768265,null,177605.296875,"n1928",0.9856435830828637]
[339.179773270334,266.038333468967,159917.140625,128208.2421875,157221.515625,0,0,0,0,0,0,94476.375,102499.8828125,175639.078125,115123.375,136447.734375,137927.796875,106,"potential bp",0.93737103958044,null,175639.078125,"n1929",0.9832697737956096]
[128.083770094738,271.731001790364,112079.1640625,123085.78125,76933.6640625,30518.123046875,30862.4375,26493.611328125,40773.3125,50680.93359375,57321.48046875,116361.734375,138320.71875,172819.640625,70071.375,76375.8671875,77642.96875,106,"fragment?",0.905371274702832,null,172819.640625,"n1930",0.7721871105822445]
[361.167431495387,268.241004943847,140426.140625,150169.296875,108116.3671875,0,0,0,0,0,0,40695.53125,0,18608.36328125,123044.53125,119107.515625,115511.4609375,106,"potential bp",0.93031568415353,null,150169.296875,"n1931",0.77385369358952]
[315.216256011614,269.782999674479,72257.2421875,78977.9375,93498.9296875,0,0,0,0,0,0,48653.19140625,17516.27734375,55289.4921875,96058.796875,137899.578125,75910.7421875,106,"potential bp",0.917041826030857,null,137899.578125,"n1932",0.8707821761249642]
[292.142518899711,265.335554334852,136572.09375,128077.03125,106060.859375,0,0,0,0,0,0,124308.4140625,115013.1171875,134219.8125,91530.0078125,133993.765625,136212.28125,106,"potential bp",0.940295229953983,null,136572.09375,"n1933",0.976729869302881]
[172.037283797986,263.395884195963,133962.3125,105272.0546875,121414.0703125,0,0,0,0,0,0,69179.8046875,77872.1640625,134460.125,60592.40625,95122.6015625,98441.1796875,106,"fragment?",0.884094944818116,null,134460.125,"n1934",0.961271996458355]
[314.203925828221,263.813330756293,81417.625,105800.265625,111828.0234375,0,0,0,0,0,0,39912.62109375,17691.375,40061.2265625,87326.03125,122795.03125,75813.9140625,106,"potential bp",0.907755613557725,null,122795.03125,"n1935",0.8618213091286087]
[269.137676450249,267.28244696723,109247.71875,118238.9921875,95180.625,0,0,0,0,0,0,77874.578125,55777.6640625,102526.1875,80643.5390625,110052.2109375,86608.9609375,106,"potential bp",0.901102992283543,null,118238.9921875,"n1936",0.9820211065090705]
[221.05243077055,264.089775933159,98824.21875,110782.4921875,100307.046875,0,0,0,0,0,0,63636.8203125,64222.5859375,87198.84375,89129.7109375,64926.7265625,99809.171875,106,"potential bp",0.851810199301997,null,110782.4921875,"n1937",0.9664150935219189]
[135.068468098192,268.25833468967,65522.3046875,80906.328125,72384.78125,0,0,0,0,0,0,60514.62890625,51034.14453125,70008.3359375,56239.56640625,70893.15625,95170.4375,106,"fragment?",0.934388644465648,null,95170.4375,"n1938",0.9793803059376233]
[151.030241149231,724.498996310763,4023218,3531066.5,3647596.5,0,0,0,0,0,0,3954447.75,4739285.5,4492795,2182392.5,2006272.875,4264619,107,"bp",0.962648311089055,1,4739285.5,"n1939",1,"151:100_213:46_260:23_212:19_456:12"]
[213.030717541127,724.773444281684,1958601.875,1930681.625,1766785.75,0,0,0,0,0,0,1863418.875,1752186.5,1858907.375,855240.125,925032.8125,2194897.75,107,"potential bp",0.966273350966774,null,2194897.75,"n1940",0.9822937243521347]
[260.029582211678,721.617560492621,1108567.125,751708.5625,656103.5625,0,0,0,0,0,0,699878.9375,654504.9375,732137.1875,396443.84375,589885.5625,866436.8125,107,"potential bp",0.87732591254066,null,1108567.125,"n1941",0.9409336751424563]
[212.02289130375,724.36188422309,857868.5625,484998.65625,568411.625,0,0,0,0,0,0,711044,912060.5625,691169.25,366981.15625,339545.59375,876055.8125,107,"potential bp",0.902876001482455,null,912060.5625,"n1942",0.9790699355006258]
[456.08948858838,726.695997450086,474055.3125,490652.96875,426389.9375,0,0,0,0,0,0,164500.578125,240011.53125,443927.28125,303149.4375,318366.75,592089.3125,107,"potential bp",0.808851630398757,null,592089.3125,"n1943",0.8561211522391434]
[117.935833759247,1397.45533854166,1635479.875,1667311.625,1921178.375,3605749,4342797.5,4503897,2073166.5,1452203.75,1669360.875,1791390.5,1889819.625,1634676.375,2004739.375,1502181.125,1729230.625,108,"bp",0.988155203231198,1,4503897,"n1944",1.0000000000000002,"118:100_274:16_119:12_116:6"]
[273.890575610089,1403.33333333333,214281.171875,217116.25,273938.5625,554128.3125,663964.875,735506.9375,253535.421875,157525.84375,183772.484375,228044.90625,265495.59375,202307.390625,249204.1875,194976.625,195116.9375,108,"potential bp",0.899330111426542,null,735506.9375,"n1945",0.9952898808860664]
[118.935987452673,1398.2893391927,197960.875,226521.15625,251804,436990.96875,494516.625,536725.375,192167.34375,172502.234375,215153.0625,243596.046875,212852.859375,208705.03125,236123.046875,201913.828125,206995.3125,108,"potential bp",0.956079529732031,null,536725.375,"n1946",0.9839610980246436]
[115.941364735284,1395.5293375651,102183.15625,89624.9453125,93828.4140625,207150.625,238475.203125,285377.40625,110259.375,84949.0703125,101446.9765625,93958.1328125,99868.953125,100246.25,106388.640625,93726.0234375,87323.7421875,108,"fragment?",0.886048587649369,null,285377.40625,"n1947",0.9852569084765578]
[191.962435264454,1392.28400065104,64418.43359375,63614.421875,70307.8125,135170.84375,133510.4375,113642.9921875,50913.46875,51086.625,45514.19140625,66855.125,73089.1796875,70652.7421875,66713.2734375,68579.7421875,59897.33203125,108,"potential bp",0.905404633525877,null,135170.84375,"n1948",0.9048700423946341]
[173.965167345177,794.758333333333,2514927.25,1193081.75,1236833.875,4125932.75,3979561,3991906.25,3728486,4364023.5,4258255.5,1208280.625,1931506.5,1085892.25,1577276.25,1099316.125,2620389,109,"bp",0.983620090295768,1,4364023.5,"n1949",1.0000000000000002,"174:100_234:12_156:10_176:6"]
[233.931996837881,793.237341308593,159336.546875,82400.6015625,84207.3203125,517921.0625,467228.34375,450589.03125,393656.375,423243.9375,420575.09375,100361.5078125,151939.625,88621.6640625,123406.03125,108908.734375,212622.359375,109,"potential bp",0.955446495460145,null,517921.0625,"n1950",0.9697297833162863]
[155.954712480794,795.203202311198,208246.625,97443.8359375,103923.4296875,385369.1875,378264.09375,359442.84375,422906.46875,428977.28125,452065.8125,117105.71875,190261.390625,126565.375,131548.046875,123483.6796875,268095.53125,109,"minus h2o",0.960939487904329,null,452065.8125,"n1951",0.9821204194212253]
[175.962022404301,791.54473470052,107017.3359375,79257.2421875,117759.65625,265346.125,253155.125,252234.484375,229434.203125,277081.4375,281926.8125,81325.921875,133812.3125,64738.23046875,132608.78125,87398.296875,170962.484375,109,"potential bp",0.857951798436035,null,281926.8125,"n1952",0.9709532810346629]
[165.079069849924,641.432591756184,2732140.5,3636312.75,4295394,0,0,0,46724.44140625,36202.18359375,28413.93359375,2228198.25,1954924.125,2587596,2384122,1892480.75,3449255.25,110,"bp",0.909888710894222,1,4295394,"n1953",1,"165:100"]
[177.063735586856,560.329779730902,3902740,3764446.75,3888785.5,0,0,0,0,0,0,2783379.25,2721613.75,3657269.75,3469911.5,3973737.25,3730290.75,111,"bp",0.978998279635956,1,3973737.25,"n1954",1,"177:100_114:60_290:29_391:25_103:12_186:12_190:12"]
[114.042954803488,561.116194661458,1959680.375,2060027.125,1941170,6262.36767578125,4813.11767578125,5472.57275390625,30497.310546875,24276.1015625,22618.736328125,1470987.5,1519216,2378478,1669953.625,2244034.5,1839978.875,111,"fragment?",0.980321901702973,null,2378478,"n1955",0.9890869077316814]
[290.147881562991,561.688673231336,1052064.5,1144519.125,1023005.375,0,0,0,0,0,0,930854.0625,752133.5,1012068.9375,839478.8125,1015640.4375,844080.625,111,"potential bp",0.94330093470426,null,1144519.125,"n1956",0.9869187431076349]
[391.122920305746,560.192667643229,1003734.5,964631.25,955496.0625,0,0,0,0,0,0,373399.90625,448161.15625,426620.4375,631725.9375,660545.375,573461.1875,111,"potential bp",0.952465216488176,null,1003734.5,"n1957",0.9247709482171103]
[103.026899397305,565.038541666666,425497.09375,453137.28125,452867.15625,11467.228515625,6481.0634765625,7173.0556640625,17350.046875,18033.318359375,16096.646484375,272968.3125,342823.625,422638.90625,448715,490133.9375,418450.1875,111,"fragment?",0.946899837077494,null,490133.9375,"n1958",0.9938267587235261]
[186.064107731868,561.72739868164,414926.3125,357093.53125,443609.375,0,0,0,4854.5087890625,0,0,279599.125,202274.828125,319952.4375,475593.875,463291.34375,399338.65625,111,"potential bp",0.910239290305854,null,475593.875,"n1959",0.9745916930580849]
[190.083988865648,555.013541666666,450811.15625,447236.8125,457434.21875,9311.529296875,11123.443359375,12933.529296875,8950.7880859375,8081.4951171875,8077.314453125,273889.03125,341114.125,307763.25,413534.46875,411085.125,395310.9375,111,"potential bp",0.919031714781323,null,457434.21875,"n1960",0.9853743319550141]
[173.965221087475,5.58420975605646,2569518.25,3676519.75,2941550.5,2574768.5,3941406.5,3415939,2994434,2710456.25,1988506.75,3907777.25,3604491.75,3309719.75,2579754.5,2138578.75,2994801,112,"bp",0.984114140337349,1,3941406.5,"n1961",1.0000000000000002,"174:100_234:11_175:10_156:9_176:7_196:6"]
[233.932066915243,5.05006786584854,218438.25,354073.3125,297847.75,290789.9375,422319.375,382546,276072.4375,254868.8125,174811.59375,377626.25,356807.6875,303677.53125,239618.421875,219581.578125,276940.875,112,"potential bp",0.963443341094284,null,422319.375,"n1962",0.9445613776305167]
[174.964806524677,8.33536729017893,252503.015625,390124.96875,269756,168509.421875,391671,356366.125,287910.15625,290333.75,204207.9375,404611.375,386736.1875,335555.53125,292793.625,190950.484375,305719.25,112,"potential bp",0.988425040469643,null,404611.375,"n1963",0.9291836833102384]
[155.954744306813,5.88554464975992,231975.84375,373241.21875,298317,230366.4375,341281.5625,293890.5,296542.375,261448.21875,188478.1875,340958.0625,346384.25,301700.65625,242126.3125,266300.4375,308681.5,112,"minus h2o",0.982782362503513,null,373241.21875,"n1964",0.8971951022105148]
[175.962062729909,4.8547170639038,166317.625,264506.71875,215835.828125,182636.0625,267268.8125,232442.171875,183176.34375,185406.015625,131515.625,295044.5,261590.4375,240566.65625,180002.6875,183040.890625,206850.21875,112,"potential bp|N15 isotope #1",0.952294720108213,null,295044.5,"n1965",0.9483783017103141]
[195.947248806335,5.61671243906021,139890.703125,229069.671875,182865.734375,117809.5078125,204821.703125,171738.25,223206.640625,185099.890625,128236.9921875,206758.40625,189449.578125,178303.796875,140236.578125,140750.53125,201200.0625,112,"2M+Na",0.96961400657962,null,229069.671875,"n1966",0.763321511605611]
[234.931637322326,5.86996591091156,34554.60546875,57940.64453125,46010.4765625,51167.53515625,61138.0625,62803.06640625,49526.85546875,43755.59375,32944.7578125,75388.625,52117.13671875,57726.09765625,48980.36328125,37509.34375,53240.078125,112,"potential bp",0.918662861412132,null,75388.625,"n1967",0.8712882782701487]
[201.95280636176,4.84108047882715,38256.328125,58706.99609375,54777.1484375,38705.55078125,64844.53515625,48420.18359375,54213.63671875,55257.80078125,36984.35546875,65675.7890625,51852.65625,47786.76171875,43473.85546875,45299.96875,48422.2890625,112,"potential bp",0.866630259185434,null,65675.7890625,"n1968",0.8098186995585757]
[175.969496758083,6.70282600720723,45312.0234375,63578.453125,47044.8203125,47739.5546875,60957.80859375,55259.22265625,47837.828125,44743.8671875,34007.83203125,62433.53125,61116.01953125,52385.56640625,41333.23828125,40477.296875,48643.31640625,112,"bp|O18 isotope #1",0.828327298075973,null,63578.453125,"n1969",0.9642586326512235]
[192.065053423649,374.114335801866,3311154.5,2656753,2761541.75,0,0,0,0,0,0,2209093.25,3913424.25,3414210.25,2653524.5,3242381.75,2704051.25,113,"bp",0.934037856119025,1,3913424.25,"n1970",1,"192:100_382:9_150:6"]
[382.123532244213,377.287885877821,343634.40625,183530.234375,230500.65625,0,0,0,0,0,0,168452.453125,196356.40625,357189.09375,351172.4375,294288.96875,219908.96875,113,"potential bp",0.920135868086492,null,357189.09375,"n1971",0.9193069223355267]
[150.035064245225,377.001664903428,221960.078125,148195.90625,133095.40625,0,0,0,0,0,0,97973.2578125,94746.2109375,231006.59375,142567.65625,153065.046875,115618.375,113,"fragment?",0.829851411996312,null,231006.59375,"n1972",0.9046547551267142]
[159.951324976312,755.047505696614,746881.75,2329695,1669665.25,0,0,0,5372.439453125,5292.8916015625,3922.34619140625,1479678.625,829691.3125,1823608.5,1872583.5,3815551.25,690531.1875,114,"bp",0.977641056596732,1,3815551.25,"n1973",1.0000000000000002,"160:100"]
[179.079394110156,782.44475809733,3364160.5,3544458,3774199.25,0,0,0,14391.3037109375,5897.67724609375,6857.79345703125,3141635.25,3108958,3426238,3200823,3405454.25,1432236.625,115,"bp",0.970658288331377,1,3774199.25,"n1974",1.0000000000000002,"179:100_222:45_276:8_180:8"]
[222.067452874214,784.774007161458,1412825.125,1422335.625,1531074.375,0,0,0,0,0,0,1188444.5,1092533.875,1712117.25,999078.0625,1232474.25,1336881.875,115,"potential bp",0.964916218254853,null,1712117.25,"n1975",0.9384459577680831]
[276.024655997343,783.387552897135,122480.9921875,161633.75,110249.28125,0,0,0,0,0,0,126510.3359375,189450.40625,315078.6875,87403.6796875,108146.0703125,132461.421875,115,"potential bp",0.952318412692671,null,315078.6875,"n1976",0.8025839044453686]
[180.082716552719,782.830227322048,221354.46875,261097.625,299978.125,0,0,0,0,0,0,216047.328125,236095.640625,244190.296875,235243.859375,215404.84375,104655.6953125,115,"bp|C13 isotope #1",0.932803253663207,null,299978.125,"n1977",0.9940873444558935]
[342.115804817551,782.69489203559,101503.2890625,114363.4296875,129357.921875,0,0,0,0,0,0,71484.6328125,64970.6640625,195602.125,72020.0234375,113365.4140625,80251.9765625,115,"potential bp",0.85800873573376,null,195602.125,"n1978",0.8837575628686872]
[419.164036033597,779.282493591308,129888.5703125,125268.8671875,151120.3125,0,0,0,0,0,0,114879.6328125,102578.453125,123297.5390625,109782.6484375,110489.7890625,0,115,"potential bp",0.882101063446189,null,151120.3125,"n1979",0.9728499933286306]
[244.049318523443,785.046569824218,104494.609375,148499.796875,112295.4453125,0,0,0,0,0,0,108248.8671875,103831.6328125,138856.265625,84669.1484375,136182.6875,88285.7890625,115,"potential bp",0.871256388817892,null,148499.796875,"n1980",0.9600974280428154]
[217.142621352127,782.126105414496,86276.453125,96641.1875,97806.8828125,0,0,0,0,0,0,80115.078125,85219.5546875,135207.390625,60985.7421875,82087.6796875,20547.724609375,115,"potential bp",0.926465637033315,null,135207.390625,"n1981",0.953552728326851]
[223.070823227193,784.632113986545,113808.796875,109806.46875,119950.34375,0,0,0,0,0,0,112658.078125,88677.265625,118158.5546875,73206.5859375,94732.8984375,113767.640625,115,"potential bp|C13 isotope #1",0.834052424862239,null,119950.34375,"n1982",0.9272700211637107]
[354.175195053521,779.76000213623,81022.1484375,80856.2578125,54642.921875,0,0,0,0,0,0,78751.5390625,52300.3046875,73879.6328125,54241.98046875,55585.578125,0,115,"potential bp",0.832751681391112,null,81022.1484375,"n1983",0.9393293927954306]
[163.049455784318,589.152893066406,2765707.5,3587703,3046277.5,0,0,0,0,0,5064.6064453125,2174200.5,1710508,1885142.25,2646555.5,3559380.5,3159546.25,116,"bp",0.968234459576872,1,3587703,"n1984",1,"163:100_222:6"]
[222.07402171451,589.926228841145,189473.875,206633,232950.421875,0,0,0,0,0,0,66227.546875,76314.234375,85851.984375,162986.484375,183665.5625,174922.90625,116,"potential bp",0.827626588492145,null,232950.421875,"n1985",0.9589893310963299]
[131.094632145804,754.565791538783,671930.1875,3017991.5,3471104.5,0,5078.2236328125,3816.34692382812,65887.1171875,50352.6171875,46475.890625,368222.71875,3155413,1199971.125,707381.25,975786.6875,2876744.75,117,"bp",0.835666933428287,1,3471104.5,"n1986",1,"131:100"]
[115.943552443985,1420.49733886718,2798134.5,1772084.375,2339656.75,3423790.5,2069218,3454379,2544624.5,2459060.5,2553674.75,2551808.75,2543455,2395335.5,3250733.25,2628420,2828975.5,118,"bp",0.973060499597128,1,3454379,"n1987",1,"116:100_118:48_207:17_205:16"]
[117.941763169663,1420.58067220052,1200399.625,830711.3125,942561.375,1644945.625,785006.0625,1454891.875,1247633.25,1127204.375,1229031.375,1132422.75,1237560.75,946182.9375,1520104.75,1230556.875,1216308.875,118,"potential bp",0.97542365154959,null,1644945.625,"n1988",0.932145346576503]
[206.874466768481,1419.14001464843,354373.875,230455.25,291698.09375,570935.3125,178058.25,364509.40625,340621.53125,354154.21875,336627.40625,316574.9375,333920.03125,219294.71875,505448.40625,330022.65625,429590.5,118,"potential bp",0.936260829226636,null,570935.3125,"n1989",0.836706586768594]
[204.876303705256,1418.97133789062,430403.75,222688.90625,368559.90625,544001.5625,197826.109375,491397.9375,518673,359430.5625,339077.4375,316898.0625,492375.1875,321586.75,522005.84375,338271.28125,527285.5,118,"potential bp",0.925687638288932,null,544001.5625,"n1990",0.8023187498087848]
[115.943551073775,1416.6793375651,1360610.5,932797.5,2260279,3423790.5,2069218,3454379,2544624.5,2395471.25,2553674.75,1664951.75,1471106.5,776401.8125,3250733.25,2628420,2828975.5,119,"bp",0.97815827161362,1,3454379,"n1991",1,"116:100"]
[287.184607747827,290.782111273871,2500441.5,3428521.75,2748186.25,0,0,0,0,0,0,2277219.75,2266273,3224443.75,1829349,2236416.5,3189647.75,120,"bp",0.917184065589049,1,3428521.75,"n1992",1.0000000000000002,"287:100"]
[262.079986152022,675.525885687934,3047866.25,2670848,2937374.5,0,0,0,0,0,0,2968710.75,2698528.25,2932257.25,2698614.5,3394114,2843394.75,121,"bp",0.959492972387257,1,3394114,"n1993",0.9999999999999999,"262:100_148:13_263:11_368:7"]
[148.037195058733,672.00966796875,344607.8125,299425.40625,329687.375,112217.6328125,114270.90625,116916.203125,104812.984375,118780.484375,117241.640625,340948.9375,434798.46875,263777.65625,316222.59375,334510.59375,292039.84375,121,"fragment?",0.83528131821756,null,434798.46875,"n1994",0.9398261087552143]
[263.083436874274,676.348999023437,318807.65625,339514.25,284582.03125,0,0,0,0,0,0,329826.0625,292801.78125,338015.03125,307123.25,366192.375,267558.59375,121,"bp|C13 isotope #1",0.890246079521468,null,366192.375,"n1995",0.9916419998594309]
[368.215879431097,678.406005859375,198738.25,239856.671875,171554.3125,0,0,0,0,0,0,204025.453125,168036.484375,222128.046875,142969.265625,169987.8125,231003.671875,121,"potential bp",0.820543687703982,null,239856.671875,"n1996",0.9592919688283751]
[219.110727166019,488.182849590594,2448256.25,2594324.25,3351865.5,0,4041.201171875,0,17580.064453125,15712.734375,7739.29248046875,354691.96875,93657.4765625,130732.1484375,2011835.625,2458818.25,1993147.75,122,"bp",0.991061052565296,1,3351865.5,"n1997",1.0000000000000002,"219:100_149:91_192:80_209:69_211:65_188:55_189:49_145:34_261:23_231:17_193:10_262:9_302:8_424:7_150:6"]
[149.051123712586,490.727668762207,2996565,3065542,2837678.25,0,0,0,70623.140625,53429.06640625,47561.484375,1896877.625,1587552.75,2376942.75,2381632.25,2942357.5,2774658.25,122,"fragment?",0.992080421634044,null,3065542,"n1998",0.8392473008685878]
[192.057001939568,484.697221544053,2513617,2694986.5,2321640.5,0,0,0,0,0,0,1804674.75,1361372.625,2062275.375,2293261.75,2468650.5,2506172,122,"fragment?",0.992013466674149,null,2694986.5,"n1999",0.8214920743892141]
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[231.122005259693,483.132222493489,478279.4375,560516.875,479512.375,0,0,0,0,0,0,362872.21875,324742,469082.875,438420.1875,491380.28125,502816.09375,122,"potential bp",0.972644025522202,null,560516.875,"n2006",0.7885203475852792]
[193.060479107476,485.29066297743,256839.578125,303883.5625,264575.34375,0,0,0,0,0,0,141023.15625,130568.734375,196386.28125,209766.390625,300204.53125,330559.6875,122,"fragment?|C13 isotope #1",0.970475284173857,null,330559.6875,"n2007",0.863624737158527]
[262.130958638453,484.541775173611,282275.15625,261587.296875,290198.8125,0,0,0,0,0,0,188973.65625,152374.1875,264510.5625,172895.5,233480.234375,212208.1875,122,"potential bp",0.960339483415729,null,290198.8125,"n2008",0.7808535839020939]
[302.159225189908,484.871446397569,234700.453125,258681.921875,228019.5,0,0,0,0,0,0,172515.234375,164347.21875,238745.578125,165326,241708.34375,235620.015625,122,"potential bp",0.947780625772138,null,258681.921875,"n2009",0.7603498140325723]
[424.163153562085,487.682440863715,195309.625,198560.328125,206251.6875,0,0,0,0,0,0,119000.609375,77246.1015625,171937.640625,180483.25,218401.15625,201553.828125,122,"potential bp",0.957665142314757,null,218401.15625,"n2010",0.8583985746040261]
[150.054424981875,486.854220920138,161333.1875,200845.546875,168638.890625,0,0,0,0,0,0,115177.265625,88665.5390625,138704.484375,128922.375,181163.34375,164016.59375,122,"fragment?|C13 isotope #1",0.940829111014942,null,200845.546875,"n2011",0.8393915267307833]
[285.168880819495,484.69054836697,108659.8515625,120418.09375,162619.59375,0,0,0,0,0,0,40021.55078125,39513.0546875,84932.453125,106733.3515625,142126.734375,116238.9921875,122,"potential bp",0.892205085503683,null,162619.59375,"n2012",0.9315799798931835]
[400.106984285558,487.053623199462,125425.9140625,150929.96875,131982.9375,0,0,0,0,0,0,34304.16015625,0,38935.15234375,93190.9296875,134901.40625,127947.7734375,122,"potential bp",0.902449089544694,null,150929.96875,"n2013",0.9656082107733548]
[151.04685249684,485.966223822699,148773.640625,129734.40625,133911.53125,0,0,0,0,0,0,114394.296875,71824,114360.3984375,98971.8984375,118776.78125,137465.703125,122,"fragment?|S34 isotope #1",0.929941542186784,null,148773.640625,"n2014",0.7918333608407665]
[451.21687153758,486.812667846679,127511.3984375,134214.375,140654.234375,0,0,0,0,0,0,0,0,0,91584.625,101063.2421875,91685.9609375,122,"potential bp",0.920404641204702,null,140654.234375,"n2015",0.9894928491589482]
[194.05268869115,485.131554497612,128471.234375,116775.34375,128850.171875,0,0,0,0,0,0,93350.484375,67868.59375,109895.9375,106548.2890625,120035.03125,114761.3203125,122,"fragment?|S34 isotope #1",0.938725894868886,null,128850.171875,"n2016",0.8129758551513804]
[329.052850229027,486.626993815104,61514.03515625,76801.890625,98030.1640625,0,0,0,0,0,0,0,0,0,76056.2734375,85983.6875,71850.3203125,122,"potential bp",0.820130063653719,null,98030.1640625,"n2017",0.9830075346687187]
[149.0770023025,488.469505310058,94785.640625,79455.0390625,96901.4296875,0,0,0,0,0,0,31269.654296875,26603.734375,0,83539.53125,89783.734375,89334.2578125,122,"fragment?",0.882650573590335,null,96901.4296875,"n2018",0.9635305583157617]
[395.106433851814,770.204325358072,355472.53125,275511.125,350878.625,0,0,0,0,0,0,700625,227903,301179.84375,223983.203125,265424.1875,3337304.75,123,"bp",0.951091335211954,1,3337304.75,"n2019",1,"395:100_262:64_219:12"]
[262.080049604767,769.098659939236,564544.375,388784.59375,447573.59375,0,0,0,0,0,0,518280,454881.6875,606243.5,361276.03125,402186.03125,2129437.25,123,"fragment?",0.974251586082255,null,2129437.25,"n2020",0.961203328597785]
[219.037917063838,767.308437771267,220168.046875,106885.9921875,145327.265625,0,0,0,0,0,0,269068.21875,121462.5390625,125375.21875,83247.0234375,88083.2578125,414480.78125,123,"fragment?",0.859009497966245,null,414480.78125,"n2021",0.8498497801967492]
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[216.074807611761,471.766893174913,997512.1875,959346.75,1061724.125,0,0,0,0,0,0,602385.9375,1099077.75,1324419.625,790369.5,850323.875,1043010.625,128,"fragment?",0.960912837706179,null,1324419.625,"n2034",0.9368313477333098]
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[274.164213234899,476.386779785156,389415.375,344268.21875,361384.6875,0,0,0,0,0,0,373261.09375,274919.71875,360663.96875,290088.75,307833.3125,319672.53125,128,"potential bp",0.963795220495053,null,389415.375,"n2039",0.9633395412174851]
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[161.014734829239,473.790113661024,250819.40625,233217.625,214061.578125,0,0,0,0,0,0,110381.21875,106775.484375,192903.421875,193727.5,252086.734375,256328.25,128,"fragment?",0.948334018048201,null,256328.25,"n2042",0.9762872637361899]
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[256.093753030068,475.707889133029,185866.09375,204092.578125,201131.875,0,0,0,0,0,0,108204.8828125,126458.0859375,154369.890625,159336.890625,177136.796875,173470.421875,128,"2M+Na",0.943226773897647,null,204092.578125,"n2045",0.9958344424909052]
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[181.019875640862,476.364661322699,142860.34375,175378.375,136665.53125,0,0,0,0,0,0,162558.0625,108197.90625,111094.8046875,142146.84375,133661.34375,162142.484375,128,"fragment?",0.946138137688021,null,175378.375,"n2047",0.9626992893478967]
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[198.036448216105,474.250227186414,88033.703125,111606.34375,77325.9453125,0,0,0,0,0,0,62553.13671875,50494.9609375,92515.140625,71260.359375,91032.921875,90627.6484375,128,"fragment?|S34 isotope #1",0.930407917457886,null,111606.34375,"n2050",0.9854920708107455]
[506.270420151304,475.673773871527,79724.7734375,107965.046875,67630.9921875,0,0,0,0,0,0,70670.09375,68532.7265625,85441.8515625,68438.4921875,82607.0703125,79155.7109375,128,"potential bp",0.865976879364656,null,107965.046875,"n2051",0.9731255860165188]
[466.217761573734,474.396002875434,82269.6015625,93095.8359375,104281.8203125,0,0,0,0,0,0,72232.2578125,46309.4375,71334.2265625,92156.4296875,81839.84375,100830.609375,128,"potential bp",0.910725685366151,null,104281.8203125,"n2052",0.9833925422259904]
[198.03644848322,471.39077758789,90612.703125,94758.40625,104113.8515625,0,0,0,0,0,0,62553.13671875,50494.9609375,92515.140625,71260.359375,91032.921875,90119.375,128,"fragment?|S34 isotope #1",0.917116885417862,null,104113.8515625,"n2053",0.9942985680158047]
[554.238200448365,472.308670043945,54365.91796875,64598.5625,90893.203125,0,0,0,0,0,0,0,0,0,68475.9375,86760.828125,67421.828125,128,"potential bp",0.878035637129866,null,90893.203125,"n2054",0.7858035387535725]
[270.085279830953,471.743251800537,79049.5546875,90091.8671875,77009.53125,0,0,0,0,0,0,26678.671875,36470.3984375,0,57721.69140625,56812.13671875,51244.5546875,128,"potential bp",0.896505982273618,null,90091.8671875,"n2055",0.8563534759096547]
[265.098420118391,469.073669433593,88698.234375,75347.6640625,54262.38671875,0,0,0,0,0,0,57546.4140625,42548.6484375,81955.9609375,55614.3125,88000.5546875,71621.875,128,"potential bp",0.803302885578605,null,88698.234375,"n2056",0.9557393386754587]
[237.10744143881,476.569834391276,38690.4609375,73140.109375,73276.7109375,0,0,0,0,0,0,0,0,0,60137.9375,56698.4765625,70726.078125,128,"potential bp",0.818612984857147,null,73276.7109375,"n2057",0.7881541142154607]
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[474.289942255006,202.6,3047552,3175925.75,2957509.25,0,0,0,0,0,0,0,164429.09375,219594.453125,0,0,0,130,"bp",0.945579476262716,1,3175925.75,"n2060",1,"474:100_475:30"]
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[141.993433851143,1429.0926595052,1904595.5,1757639,2013470.625,2947740.25,1961431.75,2816473,1648421.25,1584424.25,1604849.125,1810037.375,1821375.625,1753615,1883072.875,2077963.75,1855115.375,131,"bp",0.982495347249709,1,2947740.25,"n2062",1,"142:100_220:73_280:15_221:9_202:6"]
[219.970751732855,1427.73334147135,1329590.25,1042662.6875,1349397.5,2098955.75,1901744.75,2141613.25,1104897.25,1119090.5,897069.5625,1288637.25,1056950.75,1148757.375,1271063,1201235.25,1132455.875,131,"potential bp",0.988537172058991,null,2141613.25,"n2063",0.8791022957691149]
[279.937445612286,1430.60600585937,249312.796875,224382.078125,236202.765625,453261.15625,337534.5625,382660.3125,212447.09375,200050.421875,212975.90625,264429.15625,258686.546875,222736.046875,241772.140625,267667.90625,222180.765625,131,"potential bp",0.972380202865004,null,453261.15625,"n2064",0.927393683981752]
[220.970279782405,1429.80934244791,140936.109375,159486.578125,155773.5625,257811.171875,195579.078125,206410.703125,119434.6953125,107501.1015625,115027.09375,156424.046875,137624.734375,131904.65625,150514.609375,114819.484375,133854.125,131,"potential bp",0.947011903085412,null,257811.171875,"n2065",0.8536944318355092]
[201.960284655208,1426.05999348958,119747.046875,93023.890625,113434.015625,182142.96875,138511,189644.09375,103582.796875,91254.2578125,108274.953125,112139.8203125,109644.4765625,120039.75,118167.265625,63910.27734375,115101.3125,131,"potential bp",0.947262992296275,null,189644.09375,"n2066",0.7975990387159101]
[123.982854303752,1430.8360188802,94057.4921875,106409.90625,88235.6796875,150055.9375,89741.3203125,118752.5078125,82810.0859375,104510.8671875,80253.25,86190.171875,71893.7109375,83872.0234375,104392.3515625,93409.2109375,107929.71875,131,"minus h2o",0.833271195162618,null,150055.9375,"n2067",0.763970747439946]
[173.965193158861,916.78486735026,2211618.5,1756084.75,1555131.875,2153708,2219218.75,2390045,2707776.5,2912646.75,2033233.875,1567751.125,1887582.25,1733749,1731189.25,1754314.375,2377313,132,"bp",0.993753067365618,1,2912646.75,"n2068",1.0000000000000002,"174:100"]
[177.046026181989,379.319664849175,2273115.75,2635305.25,2874955.25,0,0,0,0,0,0,2238289.75,2116740,2231592.75,2534047.5,2834171.25,2015340.5,133,"bp",0.924852412374779,1,2874955.25,"n2069",1.0000000000000002,"177:100_232:14_155:14_225:13"]
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[154.98891727372,383.644334581163,378398.34375,388744.46875,379970.5,0,0,0,0,0,0,213691.796875,224149.75,277722.21875,224602.265625,320238.375,282244.15625,133,"fragment?",0.946529555308645,null,388744.46875,"n2071",0.9586856288565626]
[224.805713500518,380.150667317708,288122.03125,261799,339654.40625,190254.734375,223357.359375,253018.109375,188694.109375,154398.1875,165690.03125,285530.875,369819.65625,276565.8125,286185.6875,306802.53125,359719.4375,133,"potential bp",0.830829360420294,null,369819.65625,"n2072",0.8048504235125922]
[173.965202884621,764.164331054687,1120841.875,1049964,941272.4375,2832993,2859076.75,2761208.5,1275874.625,2844920.25,2775601,909676.125,1331019.125,640852.8125,1225093.125,886180.3125,373724.6875,134,"bp",0.976623116868974,1,2859076.75,"n2073",0.9999999999999999,"174:100"]
[173.96521107495,902.535331217448,2139339,1419035.875,1261302.25,2532171.75,2840351,2730831.5,2707776.5,2627020.5,2824623.25,1256288.5,1887582.25,1295096.375,1363494.375,1420747,2257793,135,"bp",0.856739027815861,1,2840351,"n2074",1,"174:100"]
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[204.841730144135,504.737400309244,1722911.625,1504026.75,1426892.875,2379139,2266329.75,2343113,1869240.75,1904291,1955307.375,1896458.5,1835838.25,1904265.5,1629875.875,1577252.625,1617356.625,136,"fragment?",0.984511658221653,null,2379139,"n2076",0.9466843615622564]
[295.772481783102,499.481129964192,265961.3125,303620.4375,263929.90625,547480.5625,441373.375,519096.21875,418186.28125,448904.96875,447529.3125,369173.4375,317142.96875,320012.4375,303739.96875,190688.03125,210732.453125,136,"potential bp",0.972661792001353,null,547480.5625,"n2077",0.9083680686373079]
[135.054505520955,768.061861165364,2275599.5,2798326.25,2626871.75,11312.1220703125,10227.0048828125,10434.3505859375,297308.53125,250259.46875,214215.40625,1656871.75,1484067.25,2378665.5,1571260.625,2169342.5,2235235,137,"bp",0.962556339827171,1,2798326.25,"n2078",1,"135:100_415:82_125:45_240:41_261:38_148:31_269:20_183:20_416:14_345:10"]
[415.180371253112,771.86478000217,1879285.875,2308101.5,2160426.25,0,0,0,0,0,0,1153723,1703942.375,2105853.25,1984329,2086588,325323.53125,137,"potential bp",0.97110229559095,null,2308101.5,"n2079",0.8773503423094167]
[124.909308580847,767.361791992187,1272206.75,938554.25,968272.4375,607711.625,756149.25,593589.0625,812837.875,702522.125,641952.4375,1033505.3125,1006078.4375,1011558.375,1046500.0625,922817.6875,1028790.375,137,"fragment?",0.970661093840236,null,1272206.75,"n2080",0.8186602601312775]
[240.084605517887,771.869120279947,990254.3125,1161139.5,1082096.125,0,0,0,0,0,0,697882.625,880480.5,1019109.625,1007009.625,1017982.8125,474664.71875,137,"potential bp",0.970374838625463,null,1161139.5,"n2081",0.9327115744616888]
[261.132405487421,773.383884006076,1024948.0625,925466.8125,1059835.75,0,0,0,0,0,0,813693.1875,703875.375,958020.9375,687330.875,786819.0625,888414.5,137,"potential bp",0.964850187106689,null,1059835.75,"n2082",0.9782976674041812]
[148.056522381816,771.315775553385,684603.9375,607435.75,664413.5625,0,0,0,0,0,0,558052.625,546707,765916.0625,470929.8125,570980.25,854369.6875,137,"potential bp",0.890166146699233,null,854369.6875,"n2083",0.9548201637502478]
[269.093320976234,771.308329264322,387651.65625,571920.9375,506596.125,0,0,0,0,0,0,332293.625,390474.5,427464.28125,364674.96875,421691.375,250321.625,137,"potential bp",0.951352272433268,null,571920.9375,"n2084",0.956258005747725]
[183.020242217914,771.589219835069,352503.90625,335647.6875,366172,0,0,0,0,0,0,322435.34375,291732.75,335786.40625,257315.828125,314930.90625,557166.6875,137,"potential bp",0.952636714066844,null,557166.6875,"n2085",0.9270154686782323]
[416.183961735596,772.553561740451,293983.71875,389658.6875,365471.9375,0,0,0,0,0,0,202470.15625,316135.15625,320068.0625,294169.5,337306.9375,59283.34375,137,"potential bp|C13 isotope #1",0.941500824478432,null,389658.6875,"n2086",0.8805567243756686]
[345.1271947116,770.394744873046,227592.21875,270247,244311.359375,0,0,0,0,0,0,51543.15234375,125464.015625,218461.203125,194518.578125,216443.21875,0,137,"potential bp",0.895571667481838,null,270247,"n2087",0.8403060250213567]
[172.000870637001,773.109666612413,86579.8671875,78390.1015625,91279.828125,0,0,0,0,0,0,71088.1640625,77691.265625,136449.984375,52595.54296875,83499.6796875,111111.8984375,137,"potential bp",0.837384308091601,null,136449.984375,"n2088",0.9317877394555953]
[223.084575442245,453.090440538194,2358683.5,2583695,2223466.25,0,0,0,0,0,0,1891120.75,1742359.875,2112048.25,2131487,2630684.5,2777847.5,138,"bp",0.992337041370923,1,2777847.5,"n2089",1,"223:100_202:66_214:47_226:36_88:30_220:21_213:17_116:15_224:12_112:10_273:10_164:9_236:7_221:7_163:6"]
[202.095498373014,455.630550808376,1632450.625,1818384.75,1825785,0,0,0,0,0,0,1544006.5,1437681.625,1771120.75,1473049.75,1792884,1846427.5,138,"fragment?",0.990407076398692,null,1846427.5,"n2090",0.9897470105780666]
[214.09552745329,453.758443196614,1084193.5,1162249.75,1121730.25,0,0,0,0,0,0,785182.3125,745209.5,1004183.9375,1002362.6875,1191868.375,1305306.625,138,"fragment?",0.99078891038011,null,1305306.625,"n2091",0.9972153819476295]
[226.095502314866,449.065114339192,763928.4375,882151.75,987698.9375,0,0,0,0,0,0,334702.0625,288227.96875,479548.84375,793028.625,1012293.375,870457.6875,138,"potential bp",0.968542353836744,null,1012293.375,"n2092",0.9358317842332918]
[88.0159872852675,448.821402994791,517566.0625,660268.6875,563640.875,24050.330078125,17811.826171875,26077.134765625,37928.80859375,43457.5078125,37217.375,427132.09375,191613.515625,843899.125,466198.15625,562363.0625,749746.5625,138,"fragment?",0.822291039385939,null,843899.125,"n2093",0.924256008053612]
[220.084365741357,452.894107394748,396480.125,575185.8125,508904.4375,0,0,0,0,0,0,256830.421875,254501.71875,382240.4375,326576.15625,463471.625,496824.09375,138,"fragment?",0.968770881495122,null,575185.8125,"n2094",0.9722206597161146]
[213.111502878071,451.616560194227,396834.3125,467957.40625,482425.84375,0,0,0,0,0,0,286600.78125,265566.9375,369085.40625,327458.15625,473203.09375,389481.8125,138,"fragment?",0.973643344031243,null,482425.84375,"n2095",0.9803395824099188]
[116.047343029222,448.686529541015,294120.59375,265786.78125,297870.5,56958.796875,66896.890625,70770.453125,139364.640625,120165.140625,123103.2890625,369038.125,364728.15625,427019.3125,224238.34375,254538.484375,246147.828125,138,"fragment?",0.96927147433857,null,427019.3125,"n2096",0.8005234340249748]
[224.087892372368,453.480109320746,314340.59375,344632.09375,276134.59375,0,0,0,0,0,0,277358,230847.375,246042.15625,272094.59375,331294.71875,320322.375,138,"bp|C13 isotope #1",0.963487390977994,null,344632.09375,"n2097",0.9943850955443181]
[111.983027319868,456.719466145833,265717.3125,291051.1875,278766.625,45342.609375,47623.0703125,58016.89453125,69908.3046875,64302.96484375,78295.2578125,157086.5,125908.046875,130806.7734375,232604.625,256858.578125,266272.46875,138,"fragment?",0.980009427389644,null,291051.1875,"n2098",0.9222625849235583]
[273.132584062429,454.622890896267,248780.265625,287138.875,260669.125,0,0,0,0,0,0,214462.0625,180880.828125,244299.328125,210583.09375,269707.375,273600.90625,138,"potential bp",0.951335975378009,null,287138.875,"n2099",0.995166251024237]
[164.047444689498,457.620450106534,198539.265625,219218.5625,215816,0,0,0,9485.8271484375,7218.8994140625,0,208616.328125,162385.984375,209413.828125,172201.5625,218822.9375,236459.546875,138,"fragment?",0.978110817523475,null,236459.546875,"n2100",0.9889416409050548]
[236.127345592033,453.48200141059,163789.9375,168707.15625,186660.40625,0,0,0,0,0,0,125383.828125,94665.796875,167442.734375,129399.015625,174436.28125,177008.625,138,"potential bp",0.943208991667078,null,186660.40625,"n2101",0.984479296534864]
[221.072320735109,447.873664008246,139042.21875,172171.578125,154194.546875,0,0,0,0,0,0,133702.46875,156989.921875,185372.40625,121094.5703125,167019.15625,169887.609375,138,"fragment?",0.90199374102217,null,185372.40625,"n2102",0.9734927954157957]
[163.074660725654,455.628224690755,130651.3203125,149013.328125,165039.109375,0,0,0,0,0,0,41048.8125,51789.02734375,70241.359375,134641.984375,133609.796875,111867.078125,138,"fragment?",0.940709541981064,null,165039.109375,"n2103",0.9092936460461752]
[215.098862022578,451.615108913845,112613.3984375,136262.015625,134425.953125,0,0,0,0,0,0,72856.8125,91473.203125,119861.234375,100359.2890625,113914.5703125,128750.8203125,138,"fragment?|C13 isotope #1",0.912605561077687,null,136262.015625,"n2104",0.9820588723488083]
[328.247709154071,447.569441053602,93438.6796875,107030.1015625,112468.9453125,0,0,0,0,0,0,43328.03515625,40848.73046875,79318.9453125,73941.2265625,83260.140625,124275.4765625,138,"potential bp",0.880169615680286,null,124275.4765625,"n2105",0.9526446811070842]
[268.099499396842,458.095998128255,60029.84765625,106853.828125,77962.3515625,0,0,0,0,0,0,66835.046875,51770.34375,56690.234375,62268.74609375,90945.6484375,95692.8828125,138,"potential bp",0.904399600375579,null,106853.828125,"n2106",0.9752879114764181]
[199.030422391452,453.763665093316,64931.8203125,76638.09375,70928.3984375,0,0,0,0,0,0,65462.03125,62562.62890625,40982.9453125,67960.7265625,68425.96875,92160.0859375,138,"fragment?",0.806429310189235,null,92160.0859375,"n2107",0.9736707674739665]
[217.142702205743,447.605665418836,60883.9609375,73270.2578125,65449.6875,0,0,0,0,0,0,44888.2421875,62024.24609375,48347.22265625,44652.140625,72021.2109375,64675.671875,138,"fragment?",0.898064937145309,null,73270.2578125,"n2108",0.9771511814203233]
[191.043071460343,660.527323404947,0,0,0,0,0,0,0,0,0,0,0,0,729727.9375,1816826.5,2765906.5,139,"bp",0.966355829524702,1,2765906.5,"n2109",1,"191:100_159:64"]
[159.016778395251,660.940002441406,0,0,0,0,0,0,0,0,0,0,0,0,413211.65625,973227.8125,1760547.5,139,"methanol",0.959877506093323,null,1760547.5,"n2110",0.9966295660357175]
[205.058692304577,634.545364379882,79210.2578125,47179.35546875,33542.22265625,0,0,0,0,0,0,59985.3671875,54706.60546875,0,881244.5,1688530.75,2763556.25,140,"bp",0.956269011760469,1,2763556.25,"n2111",1.0000000000000002,"205:100_173:51"]
[173.032558348258,634.686004638671,0,0,0,0,0,0,0,0,0,0,27497.171875,0,401847,975571.4375,1417596.125,140,"methanol",0.961374994307499,null,1417596.125,"n2112",0.9970647998742621]
[228.111194095587,325.666887071397,1553101.25,1948157.75,2091271.5,0,0,0,0,0,0,2128300.25,1998596,2696133.75,1563447.375,1874385.75,2184181.25,141,"bp",0.956410763920862,1,2696133.75,"n2113",1.0000000000000002,"228:100_205:23_178:15_179:12"]
[205.077312934244,330.71011352539,398955.53125,628864.5625,528631.125,0,0,0,0,0,0,445741.8125,379604.0625,506870.65625,520313.53125,578199.6875,600826.4375,141,"fragment?",0.901105436958709,null,628864.5625,"n2114",0.9483804160387992]
[178.049330887929,327.265001085069,287968.4375,405725.71875,360796,0,0,0,0,0,0,320189.75,286448.9375,394484.3125,280342.09375,323144.1875,323401.40625,141,"fragment?",0.907923430287248,null,405725.71875,"n2115",0.9810608428977068]
[179.041902945897,323.216888427734,222425.609375,237270.3125,247140.0625,0,0,0,0,0,0,269879.875,225209.1875,323295.78125,168620.953125,231848.390625,281608.375,141,"fragment?",0.908936331902375,null,323295.78125,"n2116",0.9948961272253747]
[195.913190114643,1392.8873453776,1980366.625,2159995.75,1956306.875,2136812.5,2642856.75,2123334.75,1403019.5,1188425.75,1411126,1889569.125,1923649.125,1771063,2227861,1598615,1724677.625,142,"bp",0.934496813642556,1,2642856.75,"n2117",1,"196:100_197:17"]
[196.913192048223,1393.93999837239,417265.375,313394.21875,318830.78125,341542.4375,422975.6875,411930.8125,220968.359375,207436.515625,227472.40625,299256.15625,341213.84375,289274.03125,449905,272446.28125,292659.53125,142,"potential bp",0.90160740529604,null,449905,"n2118",0.8727729463135353]
[206.839658083848,532.058394368489,1286547.125,1105561.125,1355407.5,2545285.25,2637045.75,2500839.25,2204392.5,2137843.5,2419072.75,1714083.875,1823442.75,1630132.625,1510008.875,1323460.5,1305929.75,143,"bp",0.984398147326588,1,2637045.75,"n2119",1.0000000000000002,"207:100"]
[117.935820297966,1144.74133300781,1013445.125,983403.9375,1014474.0625,1733635.5,2101867.75,1730019,2597770.75,1411647.75,1391314.25,1038648.25,1079601.25,948887.625,1115052.25,1016786.875,1016978.0625,144,"bp",0.98383827867238,1,2597770.75,"n2120",1,"118:100"]
[531.273037136269,241.371332804361,2467778,2570457,2579699.25,0,0,0,0,0,0,505732.90625,301697.40625,633286.625,1964290.375,2382650.5,2295127.25,145,"bp",0.953348109388306,1,2579699.25,"n2121",1,"531:100_823:94_532:27"]
[822.574839000671,243.758336385091,2435107.5,1998017.25,1863220.5,0,0,0,0,0,0,1947032,1568960.75,2122739,2009672.375,2427932.25,1761114.625,145,"potential bp",0.978479821641459,null,2435107.5,"n2122",0.8068560030003754]
[532.2762922012,241.276124954223,679050.6875,708250.375,625815.6875,0,0,0,0,0,0,167610.9375,0,175708.203125,507425.59375,597688.375,625434.125,145,"bp|C13 isotope #1",0.940345086467694,null,708250.375,"n2123",0.9948070240703027]
[106.943218220604,496.609195963541,2436004.5,2479702,2411471.75,2027482.375,2185423.5,2242837.75,2568627,2530413.75,2567041.5,2492064.5,2574904.25,2531392,2458697.5,2409329.25,2428884.5,146,"bp",0.965520324428033,1,2574904.25,"n2124",1.0000000000000002,"107:100_109:50"]
[108.941441941234,492.686401367187,1203728.25,1168494,1144145.5,964495.4375,1032715.625,1014217.9375,1209810.5,1193803.5,1233371.5,1206302,1285113.75,1172921.5,1119548.875,1136502.25,1039127.3125,146,"potential bp",0.953832316263051,null,1285113.75,"n2125",0.8908130286802456]
[190.8720587378,492.260467529296,95085.0625,100663.3046875,94257.984375,118905.765625,136752.5,139948.65625,129002.4921875,135713.875,136276.84375,103601.2734375,111280.515625,97698.8515625,110831.9765625,76940.7421875,90111.53125,146,"potential bp",0.953840391046412,null,139948.65625,"n2126",-0.176007728023328]
[117.935820610751,1083.13732910156,839624.25,761241.375,731978.0625,1908822.75,2211677.5,1800006.375,2511186.25,1548532.75,1442830.375,875873.8125,932966.375,801894.625,873797.875,768005.8125,712110.625,147,"bp",0.980200052229127,1,2511186.25,"n2127",1.0000000000000002,"118:100_196:77"]
[195.913163843204,1081.43666178385,436670.21875,403894.65625,382500.8125,1691767.625,1921645.125,1513474.875,1736344.75,1222180,1106085.25,505424.90625,547817.6875,458202.65625,466736.34375,465301.25,411057.5625,147,"potential bp",0.975523755267162,null,1921645.125,"n2128",0.9791002415421499]
[206.839657293713,572.340991210937,717472.0625,673845.1875,492990.1875,2324379,2343366,2500839.25,2015454.375,1910888.375,2189290,1126150.75,1299594.375,896630.4375,1011219.5,652911.8125,651069.6875,148,"bp",0.917218359881735,1,2500839.25,"n2129",1.0000000000000002,"207:100_134:34"]
[133.875165670692,577.140464089133,0,0,0,753192.5625,803299.4375,800600.6875,815576.4375,648575.75,856808.6875,324180,369779.5,270182.53125,423152.09375,0,191922.9375,148,"fragment?",0.831476151510487,null,856808.6875,"n2130",0.9615322214039501]
[232.105998096515,407.439775254991,1306425.875,2208566.25,1247749.875,0,0,0,0,0,0,2499061.75,2051193.625,2057434.125,937371.25,982193.5,2347688,149,"bp",0.873852566978245,1,2499061.75,"n2131",0.9999999999999999,"232:100_232:94"]
[232.105997586026,402.672776963975,1286193.875,2208566.25,1247749.875,0,0,0,0,0,0,2267187,1537954.5,1886130.375,398472.21875,459234.8125,2347688,149,"centroid artefact",0.980810609235401,null,2347688,"n2132",0.9767703435956422]
[117.07897525306,811.934598795572,557176.625,2474971.5,974114,3491.416015625,4643.1572265625,4628.328125,62966.984375,46526.57421875,45640.5390625,579595.4375,827372.5,522146,526550.1875,1436399,941572.4375,150,"bp",0.82054353609988,1,2474971.5,"n2133",0.9999999999999999,"117:100_276:9"]
[276.143392389388,808.63144938151,219737.578125,217927.71875,178517.6875,0,0,0,0,0,0,175993.796875,141899.609375,184854.5,155241.21875,188004.9375,202110.125,150,"potential bp",0.938926039596823,null,219737.578125,"n2134",0.75925739971312]
[274.153003523019,287.273888481987,1993258.875,2431177.25,1891620.625,0,0,0,0,0,0,1850686.25,1400443.5,2251700.75,1448819.125,1874365.125,2230819.75,151,"bp",0.955961866363252,1,2431177.25,"n2135",1,"274:100_273:97_327:37_183:32_282:24_274:14_215:6"]
[273.16900889522,285.889668782552,2273964.75,2360574,1955706,0,0,0,0,0,0,2110822.5,1747366.25,2191987.75,1387648.75,2025386.625,2315910.75,151,"de-amination",0.937691228473233,null,2360574,"n2136",0.9928655170738003]
[327.179653318598,289.261891682942,689170.5,896713.375,907288.25,0,0,0,0,0,0,71190.7578125,92180.4375,152568.6875,545068.5625,766476.625,682250.1875,151,"potential bp",0.894596620607654,null,907288.25,"n2137",0.7663055343366497]
[183.035535933692,285.476335313585,695442.625,694022.8125,564813.875,0,0,0,0,0,0,772742.4375,430510.875,716788.5,449890.0625,681069.625,600360.8125,151,"fragment?",0.928673431194763,null,772742.4375,"n2138",0.9784959001440031]
[282.121631300475,286.977622985839,366236.46875,574550.25,419024.71875,0,0,0,0,0,0,228054.640625,0,35554.03515625,179940.59375,246973.046875,227961.359375,151,"potential bp",0.91672088699974,null,574550.25,"n2139",0.7571082621343702]
[274.172291227452,286.027113172743,349518.4375,321456.90625,278438.9375,0,0,0,0,0,0,248707.40625,209854.828125,304338.4375,218457.03125,293608.15625,286919.3125,151,"centroid artefact",0.878915962640366,null,349518.4375,"n2140",0.9876267625312295]
[215.135265495869,286.306555853949,118735.328125,155233.640625,98913.2109375,0,0,0,0,0,0,94121.984375,83364.546875,107107.8359375,90701.2578125,88675.4765625,132809.171875,151,"fragment?",0.936012338353128,null,155233.640625,"n2141",0.9852292342153627]
[124.90929296495,578.864135742187,2283448.5,2429317.75,2303555,1029565.125,994765.4375,1063617.75,928306.1875,893238.0625,1060683,2202315.5,2266102.5,2165860.25,1979308.25,2237840.5,2000912.625,152,"bp",0.943076718864571,1,2429317.75,"n2142",0.9999999999999998,"125:100_246:94_217:75_234:53_183:46_247:12"]
[246.121568762388,582.893439398871,1909181.5,2152588,1980104.625,0,0,0,0,0,0,1643118.125,1565333.75,2293382.5,1656345.125,1997821.875,1912823.25,152,"potential bp",0.971677546633179,null,2293382.5,"n2143",0.9751247992195596]
[217.095047279501,583.855889214409,1823656.25,1821126.875,1741824.75,0,0,0,0,0,0,1539552,1244953.375,1512496,1533211.125,1816723.75,1622003.125,152,"potential bp",0.986185975466492,null,1823656.25,"n2144",0.9782721087148467]
[234.08520862998,582.198777940538,1122222.25,1276409.375,1179947.875,0,0,0,0,0,0,984030,762960.1875,1015211.875,995902.8125,1151695.125,1046291.9375,152,"potential bp",0.969986392596922,null,1276409.375,"n2145",0.9764661236993204]
[183.06446820949,579.299770779079,909804.9375,1125501,1028427.6875,0,0,0,0,0,0,970690.3125,952729.8125,1046043.5625,917056.9375,881976.6875,849056.25,152,"potential bp",0.97499517300004,null,1125501,"n2146",0.9887174443534834]
[247.124738479927,583.440212673611,293176.21875,214060.96875,255642.984375,0,0,0,0,0,0,187040.078125,172544.390625,224802.640625,223463.09375,262672.71875,242519.28125,152,"potential bp|C13 isotope #1",0.936317205982699,null,293176.21875,"n2147",0.9553184618847944]
[92.0472943697262,579.515128580729,1752245.625,2397925.5,1927725.75,170606.875,252184.578125,257993.15625,646159.625,589916.25,626852.5,1236003,1589215,936265,1425043,2032473.625,1632881.625,153,"bp",0.958027697156633,1,2397925.5,"n2148",1,"92:100_785:64_280:38_275:33_456:26_786:23_393:23_186:18_217:15_229:10"]
[785.158364891096,576.683451334635,1434756.25,1530581.125,1292821.625,0,0,0,0,0,0,1139889.5,890690.6875,1030513.1875,1079000.375,1301914.625,1322025.625,153,"potential bp",0.957787525039115,null,1530581.125,"n2149",0.9251357414217255]
[280.105850616625,576.683892144097,744444,796727.125,911234.625,0,0,0,0,0,0,595824.3125,485800.46875,783792.5,550874.8125,694318,731762.1875,153,"potential bp",0.94336775902875,null,911234.625,"n2150",0.8802540202671699]
[275.111798631057,577.234449598524,608493.75,779496,712305.625,0,0,0,0,0,0,507771.0625,504411,614478.625,596419.5,699531,638955.9375,153,"potential bp",0.956409957426754,null,779496,"n2151",0.9218163994291303]
[456.104775655195,579.576443142361,490509.40625,566939.125,449015.09375,0,0,0,0,0,0,462424.625,354127.5,336695.1875,430341.28125,629420.0625,492916.71875,153,"potential bp",0.922074571459168,null,629420.0625,"n2152",0.931748597073185]
[786.161512162578,575.174777560763,559713.625,507409.34375,432905.25,0,0,0,0,0,0,330069.1875,292870.03125,382542.875,315102.3125,479001.1875,456500.15625,153,"potential bp|C13 isotope #1",0.933168543195085,null,559713.625,"n2153",0.9149932571571596]
[392.578747300814,576.684007432725,373989.65625,555354.875,441620.25,0,0,0,0,0,0,397938.6875,303604.78125,456310.875,402629.96875,346235.75,476023.28125,153,"potential bp",0.900676931700007,null,555354.875,"n2154",0.8707759907162669]
[186.029292232366,578.337226019965,441374.375,401737.71875,343616.8125,0,0,0,0,0,0,185175.171875,120528.4921875,148098.921875,152931.78125,317189.90625,198110.625,153,"potential bp",0.884625257519375,null,441374.375,"n2155",0.9090636959638496]
[217.077927437771,575.173550075954,324853.25,302374.84375,350552.625,0,0,0,0,0,0,249522.734375,236731.171875,244439.09375,195751.03125,239748.09375,260801.5625,153,"potential bp",0.822232844675228,null,350552.625,"n2156",0.9001002599440152]
[229.070010326262,580.546447753906,212144.84375,222494.28125,186064.515625,0,0,0,0,0,0,138637.96875,167927.765625,205910.890625,198681.609375,240414.53125,206438.84375,153,"potential bp",0.896703581874088,null,240414.53125,"n2157",0.8993288064089567]
[204.841732882478,509.405061848958,1722911.625,1504026.75,1426892.875,2356804.5,2266329.75,2343113,2007261.25,2172749.75,2112182.5,1800229.625,1835838.25,1904265.5,1629875.875,1577252.625,1617356.625,154,"bp",0.980989651353506,1,2356804.5,"n2158",0.9999999999999998,"205:100_209:44"]
[208.837438582761,508.773665364583,738620.3125,651592.875,591446.4375,1041497.375,904005.8125,999847.25,810908,742627.625,815268.25,802615.125,823218.75,765146.5,706692,523691.9375,642623.9375,154,"potential bp",0.952113594944636,null,1041497.375,"n2159",0.8845333628431304]
[438.274803553718,226.94900004069,1553275.75,1712421.75,1820036.125,0,0,0,0,0,0,2352774.5,1942498.875,2244833.25,1082948,1411077.25,1290727.625,155,"bp",0.971676437708624,1,2352774.5,"n2160",1,"438:100_424:77_186:67_439:23_425:17_270:12"]
[424.259332095847,228.914333767361,985140.625,1210720.75,1227538.375,0,0,0,0,0,0,1727431.875,1811401.875,1722143.625,710139.6875,1008120.6875,1031638.8125,155,"methylation (-H2O)",0.956439539086393,null,1811401.875,"n2161",0.985636386970178]
[186.162031240949,229.169466145833,841134.8125,964766.625,832925.125,27074.189453125,33322.078125,35183.2734375,83647.3984375,82148.4375,82391.6953125,533109.1875,1069988.625,1586514.25,479663.3125,799489.3125,661490.0625,155,"fragment?",0.948373124179654,null,1586514.25,"n2162",0.8902487868424926]
[439.278281065302,226.531222873263,314207.78125,440041.53125,513510.5,0,0,0,0,0,0,452831,470806.5625,547686.125,256024.984375,345260.53125,300440.1875,155,"bp|C13 isotope #1",0.921226280713056,null,547686.125,"n2163",0.9834613451139906]
[425.262761126495,229.328557332356,211067.96875,325313.4375,267573.40625,0,0,0,0,0,0,385430.75,382074.46875,392229.8125,150346.515625,205304.21875,270754.21875,155,"methylation (-H2O)|C13 isotope #1",0.893341907722988,null,392229.8125,"n2164",0.9809205399467318]
[270.146763745553,228.040533447265,221042.046875,98225.2109375,123534.9921875,8463.587890625,13568.8037109375,11252.455078125,18829.2578125,17440.3984375,16333.1123046875,224059.09375,275909.65625,203737.328125,35121.10546875,52334.8671875,45447.34375,155,"fragment?",0.891039211122397,null,275909.65625,"n2165",0.8376366800354892]
[195.913166864261,1014.23466796875,963603.5,1048211.125,866373.0625,2343071,2347851.75,2078883,2174444.5,1823720.5,1612517.375,976001.5625,1097217.25,1015969.375,1055304.75,946107.3125,925728.8125,156,"bp",0.945316178130604,1,2347851.75,"n2166",1,"196:100"]
[119.05826050541,725.764733886718,1868053,1984022.375,1973117.875,14345.7578125,12420.0166015625,13712.6689453125,47498.28125,41179.8828125,29639.32421875,1544007,1188536.25,1744443.875,1717499.125,2344256.75,1790098.375,157,"bp",0.970809399684884,1,2344256.75,"n2167",1,"119:100"]
[204.84170115392,564.401000976562,695629.5,678748.75,544646.75,2258258.25,2155347,2343113,1764911.875,1849811.375,1957070.375,1037373.8125,1181737.875,785667.6875,966420.5625,713745.8125,685536.25,158,"bp",0.852030448871659,1,2343113,"n2168",1,"205:100"]
[189.100244592651,353.481892903645,1548083.25,1826752.25,1648515.5,0,0,0,0,0,0,1662814.25,1308476.875,1589509.875,1739807.125,2343111,1745817.5,159,"bp",0.865580978077083,1,2343111,"n2169",1,"189:100_156:45_205:21"]
[156.053605636871,358.371749877929,718681.5625,656018.1875,532565.375,0,0,0,29529.80859375,17412.544921875,16697.43359375,1063419.125,671146.125,656544,376432.53125,522385.4375,604123.3125,159,"fragment?",0.982837597935623,null,1063419.125,"n2170",0.8606378313367343]
[205.07731662406,352.903554280598,439875.40625,428238.375,483140.96875,0,0,0,0,0,0,417851.5625,347712.59375,358597.25,329457.21875,466843.28125,401662.59375,159,"S<>O (sulfur compounds)",0.945541639244725,null,483140.96875,"n2171",0.9752120671258794]
[117.935816850681,1044.97333170572,1167562.625,1001237.25,1130529.625,2062934.25,2325849.75,1931422.125,2331389.75,1586796,1590084,1322882.375,1474761.125,1103061.125,1188641.5,969962.25,979790.25,160,"bp",0.957099460447816,1,2331389.75,"n2172",1,"118:100_196:91"]
[195.913159815968,1044.92932942708,871687.125,832102.3125,786211.875,1730326.375,2120007.75,1555558.125,1749429.25,1279941.25,1207881,1139321.875,1079064.5,853231.125,1006220.8125,896175.75,719071.125,160,"potential bp",0.980142034604921,null,2120007.75,"n2173",0.9712324610561932]
[193.918685242535,1043.94865722656,53527.90234375,50222.98828125,39973.94140625,93188.2421875,115744.6171875,95396.6171875,94670.5859375,63756.71484375,66579.53125,69946.390625,63532.203125,42983.69140625,51928.734375,49096.859375,41963.421875,160,"potential bp",0.804244642508516,null,115744.6171875,"n2174",0.9514221552555648]
[117.935820358639,1206.24268391927,877928.0625,905431.375,826643.1875,1695365,2028671.375,1730522,2316018.5,1348793.125,1176385,957611.875,984937.9375,843863.125,983012.6875,892384.5625,942847.5,161,"bp",0.885700404844511,1,2316018.5,"n2175",1,"118:100"]
[204.841740826933,491.06553141276,1722911.625,1480910.75,1426892.875,1848465.875,2143606.25,2306155,1704511.75,1846683,1995147.75,1800229.625,1835838.25,1904265.5,1629875.875,1577252.625,1617356.625,162,"bp",0.960567627157157,1,2306155,"n2176",0.9999999999999999,"205:100_187:28"]
[186.875649205614,486.374934895833,402551.78125,360019.6875,358900.90625,552035.6875,638133.125,656366,615999.125,603636.625,601149.6875,430784.53125,458439.65625,456718.71875,443022.125,366460.53125,365123.28125,162,"halogen (Cl) exchange (hydroxy)",0.988578206197823,null,656366,"n2177",0.8136793670150289]
[101.971858639493,852.61807047526,812012.5625,1758895.375,2292844.25,29205.384765625,26097.591796875,26087.51171875,21237.4296875,10794.0849609375,12240.2158203125,2166596.25,1338883.125,2026373,2078156,1923177,544339.5625,163,"bp",0.994899250732367,1,2292844.25,"n2178",1.0000000000000002,"102:100_146:67_100:6"]
[145.961762059744,856.310725911458,489940.21875,1244208.5,1478691.625,20233.986328125,13538.166015625,14919.767578125,13836.015625,3863.47094726562,5513.4677734375,1541659.625,967546.75,1204065.875,1430873.125,1363853.75,344270.34375,163,"CO2",0.991260112088812,null,1541659.625,"n2179",0.9954150506181042]
[99.9561512941445,853.075801595052,17789.595703125,95470.875,133437.75,5247.56396484375,8638.9404296875,10999.220703125,6725.2333984375,12583.333984375,6548.81591796875,93354.8359375,41310.95703125,84179.5234375,77803.5703125,89868.5625,9152.6572265625,163,"double bond",0.942000258445437,null,133437.75,"n2180",0.9474630512069212]
[189.100245523943,390.449886745876,1466260,2024697.5,1662524.875,0,0,0,0,0,0,1339710.75,1110218.375,1302321.5,1763729.375,2273563.75,2134142.75,164,"bp",0.938727537414687,1,2273563.75,"n2181",0.9999999999999999,"189:100_216:31_219:22_178:11_365:11"]
[216.111175434841,390.165998670789,453341.28125,597987.6875,522274.3125,0,0,0,0,0,0,432432.71875,459433.28125,455073.125,452058.5625,545808.4375,708651.125,164,"HCN (nitrile compounds)",0.894072793427925,null,708651.125,"n2182",0.9754054118309882]
[219.110735426401,395.891330295138,278285.78125,488959.84375,424807.28125,0,0,0,0,0,0,136585.5,55441.05859375,77825.0078125,150571.125,205146.953125,356628,164,"potential bp",0.93614814523376,null,488959.84375,"n2183",0.8209874216861855]
[178.049403377281,389.330661349826,202960.40625,205419.859375,192798.09375,0,0,0,0,0,0,168205.765625,163888.53125,164639.71875,202748.75,219039.640625,257951.03125,164,"fragment?",0.905941030563484,null,257951.03125,"n2184",0.9816642481917873]
[365.162435300362,384.656667073567,247602.390625,195929.921875,182850.484375,0,0,0,0,0,0,144646.875,138492.859375,200967.34375,130938.90625,208110.828125,220343.234375,164,"potential bp",0.891108547216019,null,247602.390625,"n2185",0.9355694611516293]
[124.909322563981,535.790602620442,1795438,1880900.75,1791959.5,1348551.75,971706.75,922312.375,947171.4375,1097030.5,1041930.25,1802338,2225091.75,1923691.125,1742865.5,1910589.25,1792165.625,165,"bp",0.909816095912859,1,2225091.75,"n2186",1,"125:100"]
[173.96519077161,1036.81104329427,1994345.625,2035837.125,1973078.125,1533784.25,1772796.5,1350633.375,1341032.75,1779853.75,1626474.125,1964565.125,1976256,1788996.75,2170132,2202684.75,1891616.625,166,"bp",0.974731782614879,1,2202684.75,"n2187",1.0000000000000002,"174:100_174:100_174:100"]
[173.965187967885,1034.43933105468,1801743.375,2008632.75,1579669,1533784.25,1609792.75,1483566.25,1513090.625,1694871.125,1665278.375,1964565.125,1976256,1788996.75,2170132,2202684.75,1891616.625,166,"centroid artefact",0.941840002983728,null,2202684.75,"n2188",0.8610432618369662]
[173.965201650078,1032.03532307942,1994345.625,1913372.625,1973078.125,1737383.375,1609792.75,1521536.25,1604393.125,1694871.125,1752087,1964565.125,1976256,1788996.75,2170132,2202684.75,1767670.625,166,"centroid artefact",0.881878130177563,null,2202684.75,"n2189",0.8948416957679508]
[173.965199090089,1000.62392171223,1994345.625,2035837.125,1973078.125,1847370.75,1955936,1758659.75,1732393.75,1890839.25,1769816.875,1964565.125,1976256,1788996.75,2170132,2202684.75,2092400.875,167,"bp",0.940531984866975,1,2202684.75,"n2190",1,"174:100"]
[173.965195408404,1123.50132649739,2002280.75,2042032.875,1900470.125,1296799,1186671.5,1042417.0625,1220171.125,1202647.875,1292277,1934041.5,1949984.75,1872421.125,2036596,2141795.75,1994223.25,168,"bp",0.985380406158395,1,2141795.75,"n2191",0.9999999999999998,"174:100"]
[137.0557879611,285.328443739149,722749.5625,635417.3125,447978.0625,0,0,0,0,0,0,2064983,1618643,2117108,582820,595138.25,672770.1875,169,"bp",0.957100114097418,1,2117108,"n2192",1.0000000000000002,"137:100_114:9"]
[114.068103318675,279.627264404296,89996.59375,31411.06640625,42272.6171875,11218.0849609375,11911.1455078125,12308.8857421875,27823.8515625,22794.01953125,21789.8984375,166942.40625,180531.78125,200622,31345.98046875,26950.408203125,30270.138671875,169,"fragment?",0.887689115220818,null,200622,"n2193",0.9433281595062841]
[166.048185388292,258.179602050781,402669.4375,283214.25,317305.71875,44041.36328125,72305.0546875,98848.5546875,1976780.75,1838407.75,2058822.375,215905.265625,214307.796875,299684.90625,162130.25,267447.375,237796.34375,170,"bp",0.935027352978215,1,2058822.375,"n2194",1.0000000000000002,"166:100"]
[136.07360056609,572.230464680989,226287.03125,303861.6875,403431.09375,282932.5,389655.875,424909.625,669042.6875,669720.0625,701455.375,460789.59375,2005781.375,330861.9375,251958.03125,259114.09375,489168.125,171,"bp",0.975994665697152,1,2005781.375,"n2195",1,"136:100"]
[137.07687711735,572.88742501395,0,0,0,15635.2158203125,21952.576171875,25002.37890625,43238.07421875,37554.1796875,41294.4375,0,71714.453125,0,0,0,0,171,"bp|C13 isotope #1",0.907153349459601,null,71714.453125,"n2196",0.8388698352093402]
[296.235253334305,219.262699890136,1821460.75,1981755.75,2002186.125,4973.982421875,4028.91723632812,10396.728515625,21443.40625,15300.6259765625,17549.552734375,0,0,67106.1953125,0,0,0,172,"bp",0.94711437693048,1,2002186.125,"n2197",1,"296:100_297:23"]
[297.238687835641,221.09499613444,335532.78125,469554.0625,361063.78125,0,0,0,0,0,0,0,0,0,0,0,0,172,"bp|C13 isotope #1",0.896141910007167,null,469554.0625,"n2198",0.9893836345004645]
[258.121733054957,272.141109890407,1999793.375,1784132.875,1632498.375,0,0,0,0,0,0,1320948.75,1085766.25,1757389.5,1435010.625,1846742.25,1749768.375,173,"bp",0.956289752835104,1,1999793.375,"n2199",1,"258:100_164:26_188:25_204:24_214:23_187:20_130:19_229:15_249:13_259:12_450:12_224:11_266:8_143:7_273:6_285:6"]
[164.047459307201,270.985362659801,396599.28125,514908.75,405848.8125,0,0,0,10347.8818359375,8600.318359375,0,464675.375,428750.6875,500748.625,374772.875,477453.46875,505632.4375,173,"fragment?",0.94598809410472,null,514908.75,"n2200",0.9636279309117906]
[188.047429057927,272.275444878472,418718.6875,504889.65625,502572.59375,0,0,0,0,0,0,236246.9375,416847.875,182546.5625,410869.25,332983,325888.90625,173,"fragment?",0.957017201282113,null,504889.65625,"n2201",0.8866089116013715]
[204.042392419889,271.44044664171,281669.21875,377916.28125,407495.3125,0,0,0,0,0,0,212225,377167.90625,214601.625,379507.28125,468702.46875,481584.96875,173,"fragment?",0.947154292075904,null,481584.96875,"n2202",0.9035214238554901]
[214.095518822887,272.002777099609,379702.65625,384613.125,363252.90625,0,0,0,0,0,0,271165.0625,255263.0625,339282.4375,309585.65625,450926.25,392255.75,173,"fragment?",0.948503392373925,null,450926.25,"n2203",0.9915331812897975]
[187.084561813507,272.546086629231,319305.125,384747.375,404274.5625,0,0,0,7657.2099609375,9377.1884765625,8673.796875,264421.375,242512.8125,372978.375,258911.515625,353994.46875,344981.84375,173,"fragment?",0.96254473900851,null,404274.5625,"n2204",0.9808172658787878]
[130.063056318165,272.096468098958,178878.625,229819.640625,181564.25,25674.36328125,23262.0625,21212.001953125,44208.3828125,41576.61328125,32793.97265625,119231.828125,233080.234375,373819.46875,201235.53125,300399.3125,222179.203125,173,"fragment?",0.955424772745385,null,373819.46875,"n2205",0.8787628542997357]
[229.131574923722,270.330888536241,274538.15625,257484.078125,251650.796875,0,0,0,0,0,0,203009.4375,174765.765625,273216.125,177327.921875,298784.40625,265403.9375,173,"fragment?",0.952583093374397,null,298784.40625,"n2206",0.9935118022013382]
[249.103850325107,270.474775526258,232000.078125,220250.4375,181656.71875,0,0,0,0,0,0,134621.53125,123372.4453125,163759.625,147198.953125,255370.28125,215059.03125,173,"fragment?",0.93490383925126,null,255370.28125,"n2207",0.9844737858742313]
[259.124960045927,272.415778266059,237214.5625,237578.71875,217272.046875,0,0,0,0,0,0,175064.78125,160240.875,201549.84375,166243.5,227717.34375,242675.171875,173,"bp|C13 isotope #1",0.933318194229131,null,242675.171875,"n2208",0.9931640980709386]
[450.167535206073,271.790139334542,239426.5,211958.640625,221034.4375,0,0,0,0,0,0,89425.8984375,0,0,185112.15625,209221.703125,170960.25,173,"potential bp",0.92822591598622,null,239426.5,"n2209",0.808356292298212]
[224.116214386739,272.08872569691,186216.703125,165316.34375,155491.5625,0,0,0,0,5968.51318359375,5910.64501953125,99242.9375,103691.859375,176206.921875,137595.078125,216198.828125,151671.765625,173,"fragment?",0.933726943467549,null,216198.828125,"n2210",0.9855444150465135]
[266.126355361648,273.770429338727,118064.5078125,118784.890625,94971.859375,0,0,0,0,0,0,0,0,100773.75,112259.546875,134989.296875,164434.578125,173,"potential bp",0.912498306783216,null,164434.578125,"n2211",0.8576908641896615]
[143.094621564403,272.675081888834,132073.890625,121748.96875,125351.1328125,0,0,0,9282.369140625,8681.3134765625,5880.3603515625,87012.28125,70959.3515625,117247.625,89251.2890625,111062.171875,98947.7109375,173,"fragment?",0.925492868066133,null,132073.890625,"n2212",0.9897968962342851]
[273.100244068277,275.192779541015,116824.6953125,91829.828125,99957.09375,0,0,0,0,0,0,66267.2734375,43680.68359375,91179,74336.2421875,87336.640625,88102.5859375,173,"potential bp",0.801862769583777,null,116824.6953125,"n2213",0.9890257621158076]
[285.168989654503,270.749779595269,104456.6484375,110017.6640625,88258.8359375,0,0,0,0,0,0,104754.4609375,58191.703125,96581.046875,82214.0859375,93744.953125,91958.734375,173,"potential bp",0.875454094856414,null,110017.6640625,"n2214",0.9806416747242844]
[311.148477256745,272.697218153211,78233.2578125,108108.0390625,94787.4296875,0,0,0,0,0,0,72908.5703125,73264.3984375,98362.7421875,73641.1015625,88838.4609375,98162.40625,173,"potential bp",0.890922639500556,null,108108.0390625,"n2215",0.9754151408979844]
[284.162492737005,271.166222466362,45984.55078125,56613.19921875,74034.96875,0,0,0,0,0,0,35464.14453125,52226.18359375,34629.96484375,54826.71484375,68168.609375,78665.7421875,173,"potential bp",0.85370513288613,null,78665.7421875,"n2216",0.9116632258251112]
[165.050826065026,270.196224636501,39778.078125,68140.2109375,44591.51171875,0,0,0,0,0,0,48910.625,46061.91015625,76035.0078125,37951.06640625,54811.58203125,62552.2890625,173,"fragment?|C13 isotope #1",0.8185464207898,null,76035.0078125,"n2217",0.9354971110656344]
[345.226689409834,276.6046617296,59761.1953125,71792.5859375,67359.03125,0,0,0,0,0,0,62506.12109375,58990.5390625,75445.5078125,56103.828125,66725.5546875,70851.4140625,173,"potential bp",0.813191395696141,null,75445.5078125,"n2218",0.9742731139464943]
[114.996204642859,270.880271402994,34023.1953125,41165.62109375,37486.81640625,22887.279296875,12372.51171875,15973.466796875,28472.916015625,29264.669921875,26526.970703125,36002.61328125,31595.939453125,51831.55078125,36557.91015625,36503.03125,40847.390625,173,"fragment?",0.829031007844821,null,51831.55078125,"n2219",0.8148301286252189]
[454.243101074093,290.793334960937,1212248.875,1650333,1963645.875,0,0,0,0,0,0,0,0,0,1298841.125,1782474.375,1485078.875,174,"bp",0.93190997096746,1,1963645.875,"n2220",1,"454:100_227:67_313:41_375:35_757:34_244:26_384:25_428:19_575:13"]
[227.121581900434,291.618169148763,752954,957750.8125,1309473.25,0,0,0,0,0,0,0,0,0,605669.0625,1180124.125,744458.6875,174,"multi-charged (2)",0.901320758062184,null,1309473.25,"n2221",0.9880543492751626]
[313.164099009156,292.236668904622,482922,681805.5625,805966.125,0,0,0,0,0,0,0,0,0,619219.25,604983.8125,595044.375,174,"fragment?",0.92948804358462,null,805966.125,"n2222",0.9924671745174913]
[375.179754043564,292.030670166015,343943.75,642838.25,696807.125,0,0,0,0,0,0,0,0,0,478165.0625,661833.6875,696643.3125,174,"fragment?",0.895240594997827,null,696807.125,"n2223",0.9872549398248219]
[757.402583727023,291.824335734049,457891.125,562859.375,658309.875,0,0,0,0,0,0,0,0,0,609363.25,519076.46875,594373.25,174,"potential bp",0.879613605288718,null,658309.875,"n2224",0.9821674102214049]
[244.121293547376,288.417000906808,322491.78125,303425.84375,437221.9375,0,0,0,0,0,0,77882.171875,0,0,240734.453125,502512.3125,301854.625,174,"fragment?",0.921015375472599,null,502512.3125,"n2225",0.9716418445868659]
[384.237576539924,290.144668579101,443639.40625,368556.4375,494583.375,0,0,0,0,0,0,0,0,0,454436.9375,443292.875,467728.75,174,"fragment?",0.917953902878278,null,494583.375,"n2226",0.9747196421308987]
[428.227160804659,292.0296681722,172217.59375,342217.5,372239.46875,0,0,0,0,0,0,0,0,0,187536.765625,215660.109375,256295.03125,174,"fragment?",0.871742369769117,null,372239.46875,"n2227",0.9722902318602101]
[575.343774415113,291.000172932942,237092.59375,140603.59375,242065.515625,0,0,0,0,0,0,0,0,0,235474.546875,258130.421875,258372.28125,174,"potential bp",0.828163520597686,null,258372.28125,"n2228",0.9506057281539555]
[218.12671934238,487.872497558593,1720808.25,1962913.375,1802833.875,0,0,0,5814.82177734375,0,0,1225398.375,1107053.375,1730386.25,1587169.125,1944328.25,1815360.5,175,"bp",0.985338285806217,1,1962913.375,"n2229",1,"218:100_211:7"]
[211.031800158504,489.298777262369,80115.046875,117114.7890625,125871.0234375,0,0,0,0,0,0,80211.78125,93503.1640625,127606.8203125,79197.3515625,105315.21875,86121.4296875,175,"fragment?",0.909124498910884,null,127606.8203125,"n2230",0.9597458028621849]
[195.913167153825,1153.17732747395,831143.1875,840465.5,843710.0625,1348005.625,1714777.125,1485423.375,1943750.5,903463.5625,860425.625,815357.5,875423,811942.6875,950883.625,859014.6875,824416.6875,176,"bp",0.980363421661936,1,1943750.5,"n2231",0.9999999999999999,"196:100"]
[209.941983925388,1419.66267903645,1814782.625,1383408.125,1506189.375,1337525,1912168.375,1837577.625,1484812.75,1280730.875,1376656.375,1412225.875,1399106.875,1533141.75,1596629.375,1212614,1934880.375,177,"bp",0.969738925426257,1,1934880.375,"n2232",0.9999999999999999,"210:100"]
[117.935822649524,1319.09400227864,858838.75,814931.25,899583.875,1703823,1918136.625,1757988.125,1914802,1606723,1615759.375,843109.5625,867788.25,838339,930479.125,781905.6875,829374.625,178,"bp",0.935230466116186,1,1918136.625,"n2233",1,"118:100"]
[117.935821321525,1309.65068359375,858838.75,814931.25,899583.875,1681794.125,1844495.5,1757988.125,1914802,1606723,1512235.375,843109.5625,867788.25,838339,923258.3125,822892.75,829807.8125,179,"bp",0.857823171543616,1,1914802,"n2234",1.0000000000000002,"118:100"]
[124.909327843612,1401.83866373697,1702424.25,1573814.875,1563101.875,1460464.5,1882796,1511962.125,1666912.875,1516590.625,1477265.75,1913217.75,1669967.375,1768109.75,1707439.375,1506966.25,1794120.125,180,"bp",0.971569580709506,1,1913217.75,"n2235",1,"125:100_107:81_216:51_214:46_109:38_109:38_127:37_196:33_218:19_129:16_315:15_172:14_146:7_236:6"]
[106.943217348254,1399.37531738281,1166554.125,1381997.5,1205834.875,775534.6875,1054451.875,966280.8125,1547942,1332248.125,1285453,1267514,1264654.25,1409246.625,1378846.75,1242870.625,1329240.5,180,"halogen (Cl) exchange (hydroxy)",0.900159698305924,null,1547942,"n2236",0.2645255192195928]
[215.840180285407,1402.36799316406,612079.3125,460104.84375,531925.75,462632.34375,971497.5,490061.5625,524019.625,556408.3125,521681.84375,631421.5,481844.375,622449.9375,539339.25,403597.03125,553125.375,180,"potential bp",0.946727959789828,null,971497.5,"n2237",0.6988888200352107]
[213.842173960648,1402.18732910156,537225.625,411391.25,448389.5625,451869.3125,873814.6875,489472.71875,480050.625,476609.03125,450330.4375,629855.4375,489555.75,565421.875,498522.03125,367483.15625,530088.0625,180,"potential bp",0.949347388125443,null,873814.6875,"n2238",0.7745803399897216]
[108.941440771458,1399.29399414062,525582.9375,609539.4375,543966.875,389757.34375,491192.3125,452574.875,730260.1875,644926.4375,571905.0625,620892.0625,580033.75,675971.3125,656678.9375,614011.9375,587575.25,180,"fragment?",0.973904147538596,null,730260.1875,"n2239",0.2688062479273363]
[108.941440247812,1403.4826578776,525582.9375,609539.4375,543966.875,389757.34375,491192.3125,452574.875,730260.1875,644926.4375,550378.5,620892.0625,580033.75,675971.3125,518288.1875,523776.4375,496579.90625,180,"fragment?",0.940180407478576,null,730260.1875,"n2240",0.24048706499427805]
[126.907454752275,1402.89733886718,568517.1875,561129.25,550161.0625,350565.34375,705387.6875,535473.375,626909.75,539866.5,529609.875,611572.875,624981.125,563005.125,617506,533340.5625,614972.25,180,"potential bp",0.962068527759021,null,705387.6875,"n2241",0.7389464397280597]
[195.875980506044,1402.35333658854,438387.3125,452564.96875,484207.78125,316653.6875,637835.75,392863.125,523728.21875,510190.59375,398191.3125,517126.90625,415539.03125,584197.125,525020,391684.9375,617849.5625,180,"potential bp",0.936706252255247,null,637835.75,"n2242",0.7796097135156548]
[217.83774546495,1402.19933268229,216288.625,201350.125,198348.328125,183763.375,367637.09375,188588.46875,197785.453125,171059.65625,186270.578125,250808.953125,189564.328125,230592.75,220903.578125,145822.84375,251708.6875,180,"potential bp",0.947327683410428,null,367637.09375,"n2243",0.8018094861928285]
[128.904630578514,1402.19000651041,273195.71875,217262.328125,227158.84375,207309.703125,280002.15625,206860.78125,253534.765625,243673.859375,212735.3125,264700.4375,285888.40625,233581.96875,273677.84375,220348.21875,306162.1875,180,"potential bp",0.940886211227004,null,306162.1875,"n2244",0.7638850931446352]
[314.938508499706,1403.77265625,193543.921875,287510.71875,273882.5,169485.109375,213284.125,174662.515625,264151.125,192281.046875,186832.21875,200006.265625,208748.703125,163900.96875,199713.515625,159954.171875,241381.46875,180,"potential bp",0.92239724738318,null,287510.71875,"n2245",0.1353358720942926]
[172.004259077987,1403.76133626302,237246.625,220381.90625,265363.28125,150927.3125,150623.546875,169386.359375,196181.53125,187672.671875,190721.109375,249450.390625,200947.578125,204816.484375,205961.6875,182369,155697.6875,180,"potential bp",0.94453556987188,null,265363.28125,"n2246",0.139680118561381]
[145.97205130246,1402.45332845052,104838.0390625,129190.4140625,103561.71875,106568.2578125,133846.734375,96468.96875,100280.4921875,118483.9453125,122888.890625,109158.59375,96424.453125,121830.359375,115252.40625,97943.875,129946.953125,180,"potential bp",0.856301922094344,null,133846.734375,"n2247",0.34904339605907775]
[235.940254722185,1406.12133789062,93709.9375,109863.3125,92375.8671875,76125.65625,58047.8046875,79392.3984375,111335.375,118035.1484375,113692.9296875,79969.4140625,96284.96875,107925.78125,76318.84375,106701.1796875,91135.4140625,180,"potential bp",0.916841812916507,null,118035.1484375,"n2248",-0.4375458768915933]
[301.911660357642,1404.05331217447,68388.875,69200.765625,71533.0078125,46553.828125,43447.1484375,46638.15625,81424.171875,81413.0234375,71069.0390625,72949.34375,61174.578125,54966.70703125,55037.91015625,64142.484375,66468.078125,180,"potential bp",0.914793452796005,null,81424.171875,"n2249",-0.08513565702809137]
[120.983353433863,1404.20464680989,40691.375,49421.5546875,46823.03125,32014.0546875,34717.51171875,33965.11328125,43730.63671875,54447.54296875,31023.099609375,40707.1484375,45819.75,43186.70703125,42241.47265625,37077.9609375,41057.73046875,180,"fragment?",0.854287481067678,null,54447.54296875,"n2250",0.06993504443542753]
[138.993949668277,1402.54665527343,34410.58984375,36792.3046875,39435.328125,22485.95703125,29124.22265625,23240.255859375,30981.384765625,32904.94140625,27131.751953125,31733.865234375,36489.32421875,29060.021484375,27849.29296875,24339.88671875,33150.73828125,180,"potential bp",0.875612018543605,null,39435.328125,"n2251",0.2688089811723482]
[152.033456139286,1398.07401529947,21611.537109375,25432.4765625,36487.40625,17375.66796875,23179.306640625,16415.98828125,32049.443359375,25578.935546875,26691.22265625,25755.59765625,27965.716796875,22100.630859375,24659.609375,23882.677734375,17992.609375,180,"potential bp",0.854370105492047,null,36487.40625,"n2252",-0.020600754474555467]
[193.057564679864,346.90300157335,928045.5625,1348140,1530320,0,0,0,0,0,0,986960.1875,997504.8125,1150820.375,1553606.75,1912836.75,1806621.375,181,"bp",0.887641960850058,1,1912836.75,"n2253",1,"193:100_232:57"]
[232.142385802503,341.403774685329,896843.375,1085890.75,964107.125,0,0,0,0,0,0,1022824.75,702446.125,753119.1875,659721.6875,714359.5625,862739.3125,181,"potential bp",0.952546844579704,null,1085890.75,"n2254",0.8746404612245965]
[177.924218067783,1416.55399576822,1383583,847317.8125,1381457,264000.71875,270516.53125,517611.03125,874573.9375,609655,395381.75,1275269,770475.6875,1629040.5,751988.25,1876977.875,1241903.375,182,"bp",0.978406343340341,1,1876977.875,"n2255",1,"178:100_178:100_98:20_98:16_354:7"]
[177.924223539675,1417.83199869791,1170085.875,105885.3828125,1381457,264000.71875,270516.53125,517611.03125,874573.9375,609655,395381.75,1275269,870465.75,1629040.5,751988.25,1876977.875,1241903.375,182,"centroid artefact",0.963424753481841,null,1876977.875,"n2256",0.9275901040854021]
[97.9672733072474,1417.17266438802,293552.15625,118183.609375,298081.84375,71754.265625,79236.1171875,82929.53125,116736.296875,125387.421875,88578.71875,220658.390625,182205.84375,194234.140625,163132.75,383850,265446.8125,182,"+/-SO3 (sulfur compounds)",0.972867909683554,null,383850,"n2257",0.9008733235366873]
[97.9672833838647,1414.30201822916,294927.40625,176562.625,298081.84375,71754.265625,79236.1171875,76167.015625,108815.4375,118862.6484375,70916.0390625,287615.625,183154.375,306180.9375,163132.75,302580.96875,265446.8125,182,"+/-SO3 (sulfur compounds)",0.894813533164312,null,306180.9375,"n2258",0.9450096742588088]
[354.207929500573,1416.43799641927,122585.3359375,99978.4375,128236.25,85627.265625,70047.6796875,99816.1484375,124586.6953125,104436.4296875,108768.5625,104259.6953125,123301.2578125,133165.5625,119362.9375,130690.484375,124928.890625,182,"potential bp",0.882784116420888,null,133165.5625,"n2259",0.7711146932930691]
[195.074250337385,800.510430230034,1873403.375,1805638.25,1708918.875,0,0,0,0,0,0,913471.4375,497443.03125,622587.25,1278221.875,1265339.375,1389636.25,183,"bp",0.964438996524739,1,1873403.375,"n2260",0.9999999999999999,"195:100_180:50_434:20_524:17_195:13_262:12_233:11_196:7"]
[180.063436552616,801.028930664062,769445.875,412531.21875,411777.125,5162.8564453125,4271.8828125,5658.91943359375,25277.3515625,23823.533203125,18033.755859375,355021.34375,186044.390625,426985.09375,385876.78125,358112.5625,932906.875,183,"fragment?",0.858443470717701,null,932906.875,"n2261",0.8428323983714022]
[434.117225796534,798.689439561632,215238.5625,191858.296875,136241.8125,0,0,0,0,0,0,136409.65625,159321.140625,175174.828125,108672.09375,87975.734375,382153.15625,183,"potential bp",0.941800063990474,null,382153.15625,"n2262",0.7534501602403616]
[524.175489964824,800.122212727864,209272.59375,221367.625,183663.21875,0,0,0,0,0,0,220380.90625,131591.859375,165010,150398.390625,231355.140625,321775.21875,183,"potential bp",0.93295504302166,null,321775.21875,"n2263",0.8758029360108747]
[195.063865727496,798.690327962239,218606.609375,236017.015625,187472.8125,0,0,0,0,0,0,156659.53125,151856.421875,232058.484375,119245.8203125,137744.140625,141663.1875,183,"centroid artefact",0.890464274158341,null,236017.015625,"n2264",0.8547346155311185]
[262.087617000272,801.105773925781,210315.828125,223404.84375,200419.296875,0,0,0,0,0,0,170346.984375,120729.9453125,195069.8125,171295.453125,188598.734375,208724.90625,183,"potential bp",0.933374966529483,null,223404.84375,"n2265",0.9286963759931798]
[233.137564139211,801.916103786892,199910.109375,201360.578125,165528.28125,0,0,0,0,0,0,130718.0078125,174906.484375,172049.5,127978.859375,131758.484375,194358.75,183,"potential bp",0.926425594695929,null,201360.578125,"n2266",0.8802081683389709]
[196.077637950929,800.515652126736,129163.65625,123674.6875,99351.5,0,0,0,0,0,0,71210.046875,40480.84375,59207.50390625,85677.1796875,110879.34375,77039.390625,183,"bp|C13 isotope #1",0.892585726345732,null,129163.65625,"n2267",0.9777497286037283]
[175.925333192957,803.105997721354,40424.21484375,59753.546875,85604.0390625,0,0,0,0,0,0,80926.3125,40362.45703125,81608.4140625,72168.3046875,76654.0859375,51117.62109375,183,"fragment?",0.87344690456859,null,85604.0390625,"n2268",0.7765373051140694]
[136.052485711417,381.952402750651,1118252.5,651195.1875,537074.625,5048.74658203125,7227.2919921875,8563.775390625,42750.15625,46167.125,35514.14453125,1821119.625,1306140.375,1361107,630933.0625,754266,850409.875,184,"bp",0.958101602710721,1,1821119.625,"n2269",0.9999999999999998,"136:100_156:12"]
[155.988204118521,379.140336778428,134788.640625,177696.796875,164674.4375,0,0,0,0,0,0,140926.875,173186.65625,223906.046875,136349.78125,178032.984375,208303.421875,184,"potential bp",0.914876066879796,null,223906.046875,"n2270",0.8040840465427401]
[450.157587111461,217.162000383649,0,304138.28125,277947.375,281546.0625,357379.125,339552.4375,481792.78125,526654.5625,501769.84375,1137636.625,1819464.75,855811.625,488338.875,208243.96875,1191075.625,185,"bp",0.956262278739826,1,1819464.75,"n2271",1.0000000000000002,"450:100_451:20_699:18"]
[451.160887174056,217.528998635031,0,0,0,55025.765625,74269.3125,89803.078125,102836.40625,108146.34375,116694.1484375,130220.5234375,364765.21875,366693.84375,79668.3828125,0,244782.96875,185,"bp|C13 isotope #1",0.936051345360258,null,366693.84375,"n2272",0.8491402188109428]
[699.30288857208,221.188907970081,0,0,88004.1484375,23021.712890625,26690.25390625,27827.37890625,46199.3984375,55974.515625,51522.35546875,274428.5625,325121.09375,181660.71875,0,0,117865.0078125,185,"potential bp",0.928800071836395,null,325121.09375,"n2273",0.9027654301586292]
[238.131887996078,424.453332519531,1086791.25,705980.25,618606.625,721995.125,910859.9375,1176671.75,1092852.75,1642448.875,1818165.75,744911.6875,795643.0625,895071.5,616940.125,540095.6875,850890.4375,186,"bp",0.944364262762192,1,1818165.75,"n2274",1.0000000000000002,"238:100_239:13_156:7"]
[239.135247568799,423.364267985026,92070.8671875,70607.7421875,77093.8359375,81523.484375,129399.2890625,137205.546875,152331.59375,177506.828125,238469.0625,114290.90625,104355.265625,168141.6875,64354.77734375,91227.0078125,83568.4765625,186,"bp|C13 isotope #1",0.901303440886387,null,238469.0625,"n2275",0.8634082161571577]
[156.042373508817,422.694667561849,69748.5546875,72004.03125,73383.5,46756.6640625,54037.21875,70634.3828125,75035.078125,116662.5625,130200.6640625,84042.5703125,83834.2734375,90381.1640625,63208.640625,23785.87890625,89972.9765625,186,"fragment?",0.878514894248914,null,130200.6640625,"n2276",0.7684135484356754]
[173.965193727592,1076.76401367187,1697881.75,1558587.875,1561171.375,1366790.125,1430574,1272606.875,1243965.625,1410158.125,1446257.375,1519164.5,1621874.5,1617895.25,1678292.875,1810884.25,1520898,187,"bp",0.960858826072248,1,1810884.25,"n2277",1.0000000000000002,"174:100"]
[303.007998780206,1433.38833618164,1399706.875,1063991.125,1018874.875,0,0,0,195277.265625,181047.265625,132283.609375,590993.1875,799463.5625,1270208.375,441027.9375,1260354.625,1806190.875,188,"bp",0.985431237600549,1,1806190.875,"n2278",1.0000000000000002,"303:100_314:16"]
[313.898346628806,1430.18667263454,257721.78125,173203.421875,167319.8125,0,0,0,0,0,0,165133.890625,164204.796875,177513.109375,183955.65625,284281,239484.203125,188,"potential bp",0.86057937439024,null,284281,"n2279",0.9029040342785052]
[136.052497909556,396.411333719889,1116048.625,614464.4375,520458.46875,0,0,0,37878.8359375,46167.125,35514.14453125,1800736.125,1306140.375,1361107,470353.90625,755738.25,875815.375,189,"bp",0.954312286336192,1,1800736.125,"n2280",1.0000000000000002,"136:100_223:39_189:25"]
[223.051567391101,400.964667426215,709929.6875,613313.25,547796.25,0,0,0,0,0,0,508105.5625,449919.25,518876.46875,534651.25,643043.5,668108.0625,189,"potential bp",0.818453776103696,null,709929.6875,"n2281",0.7590739366375917]
[189.063874441692,400.097886827256,387046.9375,398271.21875,362559.75,0,0,0,0,0,0,300549.15625,346026.84375,393152.0625,367511.625,450967.34375,456191.875,189,"potential bp",0.848468434283992,null,456191.875,"n2282",0.7536674553034778]
[169.073953208392,467.041834513346,1073544.875,1256830,1799654.875,0,0,0,66294.0546875,41787.97265625,32087.525390625,63704.5703125,51042.48046875,97807.2734375,1293252.625,1493608.25,1004911,190,"bp",0.97047840907211,1,1799654.875,"n2283",1,"169:100_220:23_143:14_161:14_249:13_170:9_149:7_145:6"]
[220.088691772652,466.61388821072,359279.6875,358050.40625,320488.5,0,0,0,0,0,0,248964.140625,221513.859375,309356.53125,324376.0625,408348.15625,313385.5,190,"potential bp",0.970891990169632,null,408348.15625,"n2284",0.7847044815389441]
[143.040485362972,461.279557969835,174695.28125,259752.4375,182215.234375,0,0,0,0,0,0,89478.8359375,51675.16015625,76519.0625,139637.828125,196718.78125,203080.40625,190,"fragment?",0.950092127662444,null,259752.4375,"n2285",0.8872664691010568]
[161.014725982995,471.26333618164,194484.296875,208345.75,235952.8125,0,0,0,0,0,0,110381.21875,100997.0390625,192903.421875,193727.5,240293.703125,256328.25,190,"fragment?",0.928526202190893,null,256328.25,"n2286",0.8384588512519722]
[249.067164957054,462.181671142578,193662.96875,214381.265625,214095.625,0,0,0,0,0,0,166455.515625,139119.34375,200489.15625,157502.296875,231646.953125,210519.375,190,"potential bp",0.951426623657405,null,231646.953125,"n2287",0.7505292371222466]
[170.077285256934,468.69383239746,98460.3359375,101522.1875,169795.296875,0,0,0,0,0,0,0,0,0,112831.4453125,147598.3125,104340.1328125,190,"bp|C13 isotope #1",0.95958995399931,null,169795.296875,"n2288",0.9950228031285856]
[149.070209722604,470.027330186631,92845.59375,121630.3671875,129462.359375,0,0,0,7754.50341796875,7406.7080078125,0,30642.61328125,0,0,90143.4140625,116614.640625,113216.265625,190,"fragment?",0.923172564720204,null,129462.359375,"n2289",0.9690870234570826]
[144.983404870609,464.29022555881,107074.9921875,105716.859375,115038.90625,0,0,0,0,0,0,11926.1181640625,10003.37890625,42780.47265625,92210.0390625,110786.7578125,112305,190,"fragment?",0.913968771368886,null,115038.90625,"n2290",0.95288590807679]
[198.050174193609,542.421339246961,1762857.75,467177.84375,680722.9375,0,0,0,0,0,0,566505.8125,358687.4375,234234.390625,301973.4375,205713.359375,196248.984375,191,"bp",0.957248223784289,1,1762857.75,"n2291",1,"198:100"]
[91.9785684167775,801.602465820312,1563108.125,1674747.5,1608312.75,448442.28125,470891.84375,493765.0625,742809.75,720294.375,685330.4375,1422285.125,1153295.375,1325643.375,1303325.5,1710385.5,1703908.125,192,"bp",0.9575439728435,1,1710385.5,"n2292",1,"92:100"]
[183.938607329232,840.196936035156,1196197.375,1683062,1690774.75,29504.525390625,33517.703125,33797.3125,87478.75,42305.01953125,44269.69921875,1431721.5,1283935.875,1533973.625,1526974.125,1649965.375,810773.9375,193,"bp",0.991808053016413,1,1690774.75,"n2293",0.9999999999999999,"184:100_262:82_140:59_202:35_168:20_239:20_224:19_158:13"]
[261.912868329057,844.12910970052,293816.5,1054974.875,1392333.625,0,0,0,0,0,0,1132228.625,433282.15625,1057603.5,988459.9375,1163879.875,111628.21875,193,"potential bp",0.988182360348199,null,1392333.625,"n2294",0.9188084990612422]
[139.948796247984,839.757796223958,713497.8125,982732.75,945383.8125,18960.525390625,20068.66015625,20081.234375,58166.80078125,27704.90234375,31393.2421875,878931.75,735436.25,906133.875,827644.3125,995452.5,483218.03125,193,"CO2",0.99067229071063,null,995452.5,"n2295",0.9981634183661383]
[201.949250054652,839.697733561197,349237.5625,596551.375,570547.5,22180.541015625,19672.75390625,19199.455078125,40998.140625,21383.685546875,21752.974609375,503715.4375,433453.09375,527851.6875,496808.84375,547016.625,240258.390625,193,"plus h2o",0.973837523405108,null,596551.375,"n2296",0.9962957208821815]
[167.943720347179,835.06153157552,203364.109375,302814.1875,299570.5625,20653.53125,16922.58203125,16491.099609375,18806.9765625,6515.7275390625,6120.23583984375,306063.125,212256.046875,304472.5625,307551.1875,343921.375,129592.53125,193,"oxidation/reduction",0.969228894361658,null,343921.375,"n2297",0.9890297414477786]
[238.871882850703,838.236334906684,42554.76953125,249699.921875,338038,0,0,0,0,0,0,230702.40625,66824.8046875,206180.90625,258178.78125,318044.71875,10382.189453125,193,"potential bp",0.828134156566436,null,338038,"n2298",0.8796811626320491]
[223.89268968054,839.964775933159,135612.59375,278160.59375,297979.1875,0,0,0,0,0,0,291569.375,210218.453125,242656.765625,251868.796875,326693.5625,57763.1171875,193,"potential bp",0.967089240903955,null,326693.5625,"n2299",0.9704708233411169]
[157.959236260484,834.534989420573,136269.421875,172409.40625,201329.609375,10948.0849609375,11681.5,12374.5830078125,17705.57421875,12959.5888671875,15593.271484375,157390.421875,139433.296875,172146.515625,155139.90625,220647.921875,55383.0390625,193,"fragment?",0.915027966315977,null,220647.921875,"n2300",0.9805839957694691]
[123.974867531013,767.124259440104,556675.0625,1052993.125,819887.375,359177.78125,428148.6875,434685.40625,1254998.125,529999.25,563710.6875,612409.25,481800.4375,518269.375,931267,1669842.125,344533.15625,194,"bp",0.851348280421265,1,1669842.125,"n2301",0.9999999999999999,"124:100"]
[217.095082022221,569.403327094184,1420038.125,1605920.625,1552187,0,0,0,0,0,0,1493203.75,1064719,1278735.75,1438387.875,1663876.5,1492077.5,195,"bp",0.953828452106645,1,1663876.5,"n2302",1.0000000000000002,"217:100"]
[246.121643847736,318.043555365668,569991.625,691050.3125,734832.375,0,0,0,0,0,0,1527688,1344394.375,1662205,524478.5,1161360.625,792837.9375,196,"bp",0.950963981745105,1,1662205,"n2303",1.0000000000000002,"246:100"]
[124.909330397764,322.774601236979,1368193.375,1385818.625,1369605.625,874583.75,813424,844180.6875,668229,749837.375,732281.5,1656415,1488411.75,1340287.375,1413158.875,1321634,1379965.375,197,"bp",0.934866415961757,1,1656415,"n2304",1,"125:100"]
[183.02026477563,423.324991861979,0,0,0,0,0,0,0,0,0,0,0,0,358747,722920.3125,1640253.375,198,"bp",0.816866057283237,1,1640253.375,"n2305",0.9999999999999999,"183:100"]
[158.069133635433,551.448247273763,658042.4375,695704.5625,757562.125,0,0,0,9246.384765625,8243.8310546875,5991.5,424368.1875,1004754.25,1632594.75,434770.71875,608680.3125,700374.8125,199,"bp",0.963969047482986,1,1632594.75,"n2306",1,"158:100_244:79"]
[244.069508634322,552.301834106445,1282714,1263678.375,1234776.375,0,0,0,18799.40234375,17779.53515625,7769.1806640625,614524.75,1030672.0625,1026691.4375,527104.875,1283815.25,859427.8125,199,"potential bp",0.963242604755947,null,1283815.25,"n2307",0.8090927945427584]
[185.975088437746,741.379663085937,386642.40625,1040757.0625,735706.5,442104.90625,484013.53125,491223.71875,1481503.625,573509.75,575048.0625,590113.25,457937.84375,966491.25,1005485.5625,1615010.375,260178.875,200,"bp",0.952862789657931,1,1615010.375,"n2308",1,"186:100"]
[207.089636849017,312.213338216145,512036.875,917425.5625,739090.1875,0,0,0,0,0,0,548999,644316.8125,926967.5,1503235,1612208,1563017.75,201,"bp",0.952115407354748,1,1612208,"n2309",0.9999999999999998,"207:100"]
[176.079694289069,778.935445149739,1452689,1592979.125,1510340.375,0,0,0,0,0,0,1301328.875,1256361.625,1433880.875,1340948.25,1351464.5,595622.125,202,"bp",0.96686641438001,1,1592979.125,"n2310",0.9999999999999999,"176:100_203:16_125:14_117:13"]
[203.127058822343,777.821662055121,233125.296875,255354.46875,238083.5,0,0,0,0,0,0,149067.6875,187295.6875,248815.609375,171568.625,193551.546875,77224.9921875,202,"potential bp",0.934163567949662,null,255354.46875,"n2311",0.9846790523427686]
[125.014604419821,774.080552842882,158639.953125,223603.84375,166672.4375,0,0,0,0,0,0,55184.9453125,52604.671875,86902.6328125,85407.6015625,138814.96875,87174.5703125,202,"fragment?",0.940788356925885,null,223603.84375,"n2312",0.858259513280211]
[117.053844069269,777.541442871093,161944.71875,205477.84375,171509.65625,0,0,0,0,0,0,151730.796875,114691.09375,163858.375,163586.03125,164846.640625,135991.40625,202,"fragment?",0.910050157896082,null,205477.84375,"n2313",0.9694140766550791]
[150.008187194489,353.087428501674,0,31628.408203125,50038.33984375,106681.078125,172021.0625,138171.078125,188229.828125,191297.953125,182908.9375,147885.75,1584336.25,155542.296875,70038.3515625,25913.21875,120572.6484375,203,"bp",0.960483679460279,1,1584336.25,"n2314",1,"150:100"]
[154.988920427325,417.231221516927,1409193.5,1576648.375,1286959.375,0,0,0,0,0,0,987498.4375,902644.3125,1232210.5,613075.125,781077.75,1056390.25,204,"bp",0.975709586301247,1,1576648.375,"n2315",0.9999999999999998,"155:100_274:32_225:29"]
[274.116597750657,419.215108235677,502611.25,333607.09375,231707.34375,0,0,0,0,0,0,323934.375,264574.4375,475119.21875,149490.8125,171658.53125,315031.1875,204,"potential bp",0.949819746496719,null,502611.25,"n2316",0.9296805163513552]
[224.805696281769,423.191133626302,441174.8125,380066.0625,357796,261034.078125,251328.046875,251521.296875,272447.9375,307533.03125,288170.71875,365678.1875,402872.5,423754.25,460625.90625,382511.9375,383489.9375,204,"potential bp",0.814379562790803,null,460625.90625,"n2317",0.8016909262744577]
[326.318690483123,213.109664916992,1288341.75,1143959,1024206.6875,0,0,0,6983.49951171875,7459.75439453125,7514.28564453125,1133205.25,1078492.75,1408523.5,831615.4375,1176868.125,1571972.75,205,"bp",0.920580868817705,1,1571972.75,"n2318",0.9999999999999998,"326:100_340:55_634:46"]
[340.334318354549,212.624598185221,630914.4375,867023.625,633121.8125,8806.6728515625,8986.3505859375,8993.71484375,22806.658203125,17251.259765625,24328.99609375,671991.125,715717.8125,754176.4375,677094.875,621201.5625,762560.75,205,"methylation (-H2O)",0.88066422034735,null,867023.625,"n2319",0.9636435338696643]
[634.458031257239,209.17844306098,256754.609375,521682.1875,383995.59375,0,0,0,0,0,0,649625.1875,717500.5,458865.6875,311412.3125,430057.375,318764.4375,205,"potential bp",0.905680120367497,null,717500.5,"n2320",0.8337439613067485]
[365.206745038796,295.388997395833,1344132,1511384.875,1388284,0,0,0,0,0,0,1299373.875,1296787.25,1471930.125,726087.9375,952730.8125,1555491.25,206,"bp",0.928963020422154,1,1555491.25,"n2321",1.0000000000000002,"365:100_260:48_419:39_246:27_366:20_189:17_216:11"]
[260.083078340461,294.962670220269,577977.625,744312.8125,579064.125,0,0,0,0,0,0,711867.5625,657286.75,744286.5,339707.34375,360443.09375,515733.1875,206,"fragment?",0.934859310076577,null,744312.8125,"n2322",0.9733077791265884]
[419.172884965293,294.550004747178,179025.265625,561612.125,184905.1875,0,0,0,0,0,0,154198.40625,356264.71875,613942.375,105361.203125,191337.78125,313933.875,206,"potential bp",0.925821232266774,null,613942.375,"n2323",0.8259154834492125]
[246.100488145674,294.704552544487,248843.46875,421658.28125,277166.5,0,0,0,0,0,0,210962.703125,133589.28125,248515.34375,282370.21875,292779.03125,213988.015625,206,"fragment?",0.851191962596055,null,421658.28125,"n2324",0.8675546832354328]
[366.21017511149,296.807671440972,305014.71875,317285.03125,303066.3125,0,0,0,0,0,0,295727.34375,252331.09375,286096,148688.28125,211140.53125,262778.71875,206,"bp|C13 isotope #1",0.844861108145787,null,317285.03125,"n2325",0.9892133979409208]
[189.063997275374,297.511108398437,260670.796875,268030.09375,219902.84375,0,0,0,0,0,0,154580.03125,189709.6875,206063.046875,173994.765625,161002.640625,212994.8125,206,"fragment?",0.897556290495678,null,268030.09375,"n2326",0.9653358095199873]
[216.147385040948,298.629218207465,151842.921875,164596.15625,139343.28125,0,0,0,0,0,0,112931.515625,98973.6328125,112162,87942.9453125,108476.890625,148994.90625,206,"fragment?",0.816473680132964,null,164596.15625,"n2327",0.974062350799276]
[172.084926367521,467.224667867024,191656.765625,180369.796875,157282.9375,0,0,0,10412.02734375,8406.0986328125,10358.287109375,143040.265625,129840.65625,191260.671875,473504.0625,1029245.375,1548660.125,207,"bp",0.99290531970363,1,1548660.125,"n2328",1.0000000000000002,"172:100"]
[92.0109324523054,1416.9180094401,409877.1875,340884.09375,444289.15625,1538066.25,1467302.25,1366291.875,245884.125,248214.375,239952.0625,469738.5625,377315.1875,416452.125,490025.875,364422,390393.5625,208,"bp",0.801019476051224,1,1538066.25,"n2329",1,"92:100"]
[537.076225730767,751.971774631076,1061679.375,932970.6875,902894.8125,0,0,0,0,0,0,946309.875,919534.4375,1522820.75,762030,853400,1121618.375,209,"bp",0.939236955077885,1,1522820.75,"n2330",1,"537:100_307:19"]
[307.090495445445,753.285125732421,287598.1875,140763.1875,286905.46875,0,0,0,0,0,0,272812.25,265774.25,251363.53125,137696.453125,0,246926.703125,209,"fragment?",0.869792219939152,null,287598.1875,"n2331",0.8509316678637184]
[292.077052491394,216.184621810913,911908.8125,1453078.125,1198223,0,0,0,0,0,0,0,130187.7421875,322308.40625,925478.0625,1147246,1512443,210,"bp",0.903345087319863,1,1512443,"n2332",0.9999999999999998,"292:100_346:49_106:40"]
[346.218007461151,215.04933420817,557548.125,480065.5,502980.0625,0,0,0,0,0,0,0,0,0,557361.4375,446837.09375,742506.9375,210,"potential bp",0.875784290118674,null,742506.9375,"n2333",0.9526547859217714]
[106.008808923726,214.015164693196,474858.78125,382329.9375,387761.875,0,0,0,0,0,0,0,0,0,396052.6875,448585.375,605934.875,210,"fragment?",0.911157893433756,null,605934.875,"n2334",0.9548493585756749]
[195.913173799165,1324.41001790364,733145.0625,643453.625,666916.9375,1309312.625,1503685.75,1307695.75,1296763.75,1067050.375,1110833.75,650985.25,621242.875,686549.8125,686523.8125,650530.0625,602436.625,211,"bp",0.873100721804866,1,1503685.75,"n2335",1,"196:100"]
[242.06693986628,815.95856391059,543755.375,1483615.875,1338562,0,0,0,0,0,0,1176610,810027.75,1364395.625,970509.8125,1295726.25,319909,212,"bp",0.962350602324468,1,1483615.875,"n2336",1.0000000000000002,"242:100_298:18_380:9_243:9"]
[298.033397456694,817.347999572753,39211.5390625,226391.203125,268335.9375,0,0,0,0,0,0,166262.859375,77681.5703125,214027.671875,129612.484375,188176.78125,0,212,"potential bp",0.881572944351992,null,268335.9375,"n2337",0.9639979056396061]
[379.979114000993,818.35237121582,16753.91796875,112603.4375,139342.96875,0,0,0,0,0,0,69874.3515625,35836.66796875,95430.3203125,62579.8046875,103570.234375,0,212,"potential bp",0.846215562896178,null,139342.96875,"n2338",0.9491744524901592]
[243.070244482597,816.273668077257,50571.5703125,123427.5,128759.1953125,0,0,0,0,0,0,92357.8984375,68696.0625,110975.96875,81218.53125,100902.359375,35030.46484375,212,"bp|C13 isotope #1",0.834203814220022,null,128759.1953125,"n2339",0.993517576135458]
[324.055058304598,721.480441623263,511285.25,793679.0625,541103.6875,0,0,0,0,0,0,421519.21875,446544.3125,985070.625,844036.6875,1482055.125,733229.5625,213,"bp",0.901876459847853,1,1482055.125,"n2340",1,"324:100"]
[195.913172880361,1257.38800455729,623699,584759.5625,626632.4375,1143850.625,1469096.25,1248640.625,1227494.5,773139.4375,753205.8125,610075.75,635407.375,629742.25,661926.6875,657723.125,715150,214,"bp",0.904420086637515,1,1469096.25,"n2341",0.9999999999999998,"196:100"]
[173.105329318032,381.171105278862,1401310.125,892962.375,962869.4375,0,0,0,0,0,0,844885.875,795275.4375,1093893.5,947737.8125,1445485.375,1266724.375,215,"bp",0.947383114757876,1,1445485.375,"n2342",0.9999999999999998,"173:100_159:93"]
[159.089574603622,380.190222846137,906563,690256.5625,839742.375,0,0,0,0,0,0,596642.25,591485.4375,856094.0625,884517.5625,1346154.625,754860.875,215,"methylation (-H2O)",0.936384402185146,null,1346154.625,"n2343",0.9701843194677962]
[156.115119355463,244.353248596191,0,34330.3828125,48039.20703125,8469.060546875,4918.2216796875,8758.4345703125,17282.091796875,16944.74609375,19277.251953125,1138738.5,1139834.125,1429309.125,26601.38671875,0,0,216,"bp",0.950533320507579,1,1429309.125,"n2344",0.9999999999999999,"156:100_212:99_213:14"]
[212.141400572429,242.574200439453,105375.375,102211.4765625,128448.5546875,8675.2333984375,10365.3095703125,9691.2744140625,17300.744140625,18216.3359375,17925.677734375,1127333.375,1110514.375,1414489.75,22867.361328125,34705.09765625,54999.8828125,216,"potential bp",0.948235246816614,null,1414489.75,"n2345",0.9975018552627661]
[213.144804093952,238.820002237955,0,0,0,0,0,0,0,0,0,193928.796875,202180.515625,189208.9375,0,0,0,216,"potential bp|C13 isotope #1",0.866852707376192,null,202180.515625,"n2346",0.988483610762842]
[206.839744441823,376.03139851888,877053.5625,797816.0625,710406.9375,1386018.375,1259222.5,1407544.875,980134.5625,1069550,984508.375,779874.5625,912555.875,819541.375,855482.1875,748905.5625,805230.9375,217,"bp",0.802383590099334,1,1407544.875,"n2347",1,"207:100"]
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[188.116131916876,779.46826171875,1085093.625,1030428.3125,932804.25,0,0,0,15696.3017578125,8019.20947265625,7167.228515625,1130940.125,937538.5,1350443.75,679405.75,974967.875,695369.125,220,"bp",0.88616659144065,1,1350443.75,"n2351",1,"188:100_403:30_283:8"]
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[283.1143076334,773.936225043402,76043.90625,81132.875,73491.3984375,0,0,0,0,0,0,68719.7265625,63220.31640625,111696.3984375,81590.7421875,80967.25,73322.171875,220,"potential bp",0.865210451979783,null,111696.3984375,"n2353",0.9623303137700481]
[242.126839829834,353.944444444444,588697.1875,766218,662325.1875,0,0,0,0,0,0,652653.125,746280.0625,732657.75,1180677,989480.75,1308575.875,221,"bp",0.911621456364606,1,1308575.875,"n2354",1,"242:100"]
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[357.190225725926,425.679835001627,878719.5625,1210566.25,1219182.75,0,0,0,0,0,0,0,0,0,632031.3125,843093.75,940122.0625,225,"potential bp",0.851250665946169,null,1219182.75,"n2359",0.9760685187820163]
[329.158987852115,429.320441351996,431063.53125,427127.03125,890831.0625,0,0,0,0,0,0,91025.6640625,71005.84375,80832.5703125,597494.9375,600955.9375,470204.4375,225,"potential bp",0.803007681993175,null,890831.0625,"n2360",0.9609110620483359]
[433.151928395595,428.579828898112,228745.484375,226570.5,117213.8203125,0,0,0,0,0,0,0,0,0,156171.078125,404715.28125,179114.453125,225,"potential bp",0.892897161828405,null,404715.28125,"n2361",0.7581868989604269]
[176.032103350602,724.721122741699,831539.375,907867.875,1226774,0,0,0,0,0,0,0,146199.15625,190940.515625,863202.25,1083675.5,1113910,226,"bp",0.946304297828774,1,1226774,"n2362",1,"176:100"]
[200.045076794681,580.522595214843,122240.984375,204276.140625,248840.421875,471606.78125,587613,554982,526337.625,521100.59375,570549.125,495857.34375,1220506.5,448451.6875,308865.5625,183455.59375,500125.90625,227,"bp",0.984397710150773,1,1220506.5,"n2363",1,"200:100"]
[201.048454933532,580.583286830357,0,0,0,29635.232421875,38099.23828125,36785.703125,30892.14453125,24004.26953125,30947.681640625,0,66516.328125,0,0,0,0,227,"bp|C13 isotope #1",0.912595088637929,null,66516.328125,"n2364",0.8485277848678889]
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[393.870738085932,1412.54134928385,80194.3359375,73473.9609375,87690.6328125,51045.375,50980.36328125,60887.35546875,98582.9765625,100653.96875,79061.234375,66834.4921875,70855.1484375,77134.9453125,75413.28125,81770.109375,75954.2734375,228,"potential bp",0.958848251088639,null,100653.96875,"n2368",0.7580150997160845]
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[266.155234224482,1414.49532063802,591232.5625,584512.75,668465.6875,443686.71875,341514.5625,385188.125,592966,541388.0625,463335.34375,459797.53125,529919.875,524445.125,539566.0625,538364.6875,515544.75,233,"fragment?",0.982114559907186,null,668465.6875,"n2377",0.7708571227162744]
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[333.891568600251,1423.58533528645,148834.25,146896.53125,181438.71875,79187.859375,100640.71875,90414.609375,167838.59375,170750.15625,169245.140625,138163.765625,157907.109375,144713.09375,131308.890625,161244.609375,125746.453125,233,"potential bp",0.873768646763586,null,181438.71875,"n2385",0.7893337328461055]
[514.172702379154,1415.07599283854,114737.2734375,108151.9921875,155504.765625,83251.2734375,76115.28125,73133.4375,114528.9609375,125882.8984375,112753.4921875,108960.7109375,119622.3046875,125070.890625,108338.796875,108392.09375,103769.125,233,"potential bp",0.869693601201901,null,155504.765625,"n2386",0.8777490930425037]
[281.271896441572,237.644332885742,1098990.125,1131525.125,1080497.625,0,0,0,0,0,0,0,0,0,0,0,0,234,"bp",0.948643996652365,1,1131525.125,"n2387",1.0000000000000002,"281:100_220:88_367:61_369:34_368:13_265:8"]
[220.182806190702,241.078067016601,656651.4375,561263.3125,1000415.9375,42618.7890625,36776.2734375,39750.49609375,54185.2265625,61309.765625,61052.98046875,194296.203125,221151.625,220325.875,161282.375,192880.453125,204081.625,234,"fragment?",0.965464059694043,null,1000415.9375,"n2388",0.9086807196596972]
[367.308870739813,236.820999145507,618293.5625,539157.4375,689629.875,0,0,0,0,0,0,0,0,0,0,0,0,234,"369.32-H2",0.963179823181619,null,689629.875,"n2389",0.9912533209444616]
[369.32462791804,235.173334757486,350708.09375,326592.5625,389189.28125,0,0,0,0,0,0,0,0,0,0,0,0,234,"367.31+H2",0.917656464489566,null,389189.28125,"n2390",0.9948477160481387]
[368.312257292634,238.885665893554,142826.984375,140320.125,148163.796875,0,0,0,0,0,0,0,0,0,0,0,0,234,"369.32-H2|C13 isotope #1",0.855747272457615,null,148163.796875,"n2391",0.9989406893257503]
[265.167774681461,232.021635575727,85472.609375,50171.3515625,86592.9765625,15606.58984375,22390.404296875,17470.7578125,24469.369140625,27323.8359375,23180.779296875,0,48632.31640625,37999.70703125,0,0,0,234,"fragment?",0.894385840869803,null,86592.9765625,"n2392",0.8139585892661613]
[160.084833593575,533.348264567057,775431,880539.1875,716451.4375,6276.05859375,4533.8544921875,5894.1005859375,25337.73828125,27046.591796875,22233.314453125,929071.9375,1128879.375,905298.125,658063,838516.625,983359.8125,235,"bp",0.978956693255182,1,1128879.375,"n2393",1,"160:100"]
[133.87515914869,616.13340657552,40830.32421875,103409.6875,118512.9375,823444.8125,1008503.75,961505.875,883861.6875,1100426.625,1124121,122565.3359375,113935.3984375,107784.640625,434398.625,221651.890625,120365.5078125,236,"bp",0.852213337221122,1,1124121,"n2394",1,"134:100"]
[196.913190806256,1395.47334798177,312051.84375,313394.21875,318830.78125,277373.03125,364564.4375,1121716.375,281750.4375,213561.546875,250248.34375,299256.15625,341213.84375,289274.03125,396014.8125,272446.28125,292659.53125,237,"bp",0.879997160349708,1,1121716.375,"n2395",1,"197:100"]
[115.943562717272,424.515799967447,827618.75,1115450,867624.375,595774.5625,652210,636201,657679.1875,654390.8125,691190.625,1003301.9375,903719.4375,809902.4375,625079.125,689457.8125,857561.125,238,"bp",0.937408377811774,1,1115450,"n2396",1.0000000000000002,"116:100_118:51"]
[117.941778684856,425.026733398437,396206.1875,567728.3125,338159.59375,268214.34375,275974.125,309402.0625,306634.25,313656.375,303961.625,383047.625,501156.21875,369449.875,377831.0625,406024.46875,394859.71875,238,"potential bp",0.959023005319604,null,567728.3125,"n2397",0.7934259730011518]
[132.097981112563,426.471088756214,941508.375,1073973,971983.6875,0,0,0,86892.59375,9787.6611328125,0,921072.8125,724892.8125,879291,749991.5,917374,1115295.625,239,"bp",0.98551538909534,1,1115295.625,"n2398",1,"132:100_289:83_366:70_101:21"]
[289.163890745017,426.506337483723,509853.5625,846599.5625,644145.5,0,0,0,0,0,0,751004.625,928325.125,880305.6875,292843.96875,414640.78125,665830.25,239,"potential bp",0.838913479674105,null,928325.125,"n2399",0.8874468705704677]
[366.210156992603,426.506337483723,642680.3125,636344.5,582215.625,0,0,0,0,0,0,573433.1875,496014.875,783540.1875,282849,303556.75,554272.75,239,"potential bp",0.909450290727173,null,783540.1875,"n2400",0.9262361980307171]
[101.047687441046,428.847417195638,153287.46875,206287.078125,152627.953125,0,0,0,35526.20703125,26653.2578125,19083.55859375,138506.6875,201701.03125,230311.4375,194389.203125,157520.890625,169909.21875,239,"fragment?",0.852336137546367,null,230311.4375,"n2401",0.9240183287796292]
[339.822685118153,844.569654676649,82065.0859375,706459.375,1089656.5,0,0,0,0,0,0,852817.875,204435.46875,815334.25,693524.6875,889173.8125,31007.904296875,240,"bp",0.966997309039945,1,1089656.5,"n2402",0.9999999999999998,"340:100_240:57_186:39"]
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[588.294713466436,252.734573364257,164163.03125,182021.46875,149984.015625,0,0,0,0,0,0,0,0,29144.353515625,113973.3203125,127916.1796875,123493.0625,243,"potential bp",0.908103950291986,null,182021.46875,"n2424",0.7964457747018429]
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[216.11117508367,484.600891113281,861159.625,858994.1875,818344.4375,0,0,0,0,0,0,715526.1875,646605.0625,916299.8125,705219.75,647996.25,723754.5625,249,"2M+ACN+H",0.942889823253664,null,916299.8125,"n2446",0.9880614645682139]
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[199.872421768857,475.119732666015,342379.1875,365921.71875,325241.1875,229989.953125,245225.796875,296543.28125,287409.9375,283967.96875,257315.703125,340891.78125,338903.3125,385312.96875,343389.5,330385.34375,329177.65625,249,"potential bp",0.960478465413815,null,385312.96875,"n2448",0.8955744407459597]
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[279.121918118778,478.585218641493,121096.2265625,133204.59375,124402.3984375,0,0,0,0,0,0,80823.4453125,89404.2265625,133055,88069.1015625,108644.7890625,145979.65625,249,"potential bp",0.921140855839477,null,145979.65625,"n2451",0.9835772009918102]
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[320.133263657636,785.608784993489,658577.1875,698036.6875,686141.3125,0,0,0,0,0,0,452483.34375,468981.46875,885767.9375,325737.125,537687.375,677798.3125,255,"potential bp",0.967271710186613,null,885767.9375,"n2458",0.8406928682942261]
[135.024864416566,788.82767062717,253722.71875,221862.203125,72905.4921875,0,0,0,0,0,0,185859.328125,163549.875,251640.5625,89991.640625,147929.96875,89497.6796875,255,"fragment?",0.900979998537698,null,253722.71875,"n2459",0.8329302930809322]
[270.095167976043,788.966335720486,121662.34375,137946.953125,149574.3125,0,0,0,0,0,0,147416.609375,174879.0625,173178.890625,200998.359375,138863.828125,76414.09375,255,"potential bp",0.925788343659982,null,200998.359375,"n2460",0.9734501294766073]
[321.136830572883,786.44544813368,93456.703125,92879.9296875,82637.1484375,0,0,0,0,0,0,54654.26953125,70443.6015625,95932.09375,41710.94140625,80638.46875,69291.4375,255,"potential bp|C13 isotope #1",0.8429579463794,null,95932.09375,"n2461",0.8676024170138187]
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[321.06974445419,829.356228298611,719319.5,608648,562706.6875,0,0,0,0,0,0,545358.9375,583599,634656,458943.40625,561747.6875,766499.4375,290,"bp",0.963810787212185,1,766499.4375,"n2522",1,"321:100_275:51_161:19_322:12"]
[275.148194289618,827.499111599392,380365.15625,302500.75,242423.953125,0,0,0,0,0,0,227029.15625,267929.1875,270273.46875,184013.328125,258265.515625,393920.78125,290,"fragment?",0.943620336044242,null,393920.78125,"n2523",0.9902043481922926]
[160.534844573054,829.344997829861,118331.953125,130498.0390625,115132.1875,0,0,0,0,0,0,68265.8125,54545.36328125,124237.859375,81994,136751.390625,142582.828125,290,"multi-charged (2)",0.801741980232971,null,142582.828125,"n2524",0.9425799573686575]
[322.073282944139,829.213114420572,84687.4375,86366.6328125,94287.3046875,0,0,0,0,0,0,70188.6796875,63936.609375,65042.875,53455.05078125,68076.96875,89670.125,290,"bp|C13 isotope #1",0.851101272885718,null,94287.3046875,"n2525",0.9758183801526122]
[448.141851625531,216.727667914496,0,0,0,189671.015625,214932.8125,222674.25,342777.9375,321121.1875,306752.5,128729.3671875,762580.1875,135567.390625,0,0,0,291,"bp",0.960821530926731,1,762580.1875,"n2526",1,"448:100"]
[166.048181409701,217.81280110677,752177.75,371988.25,541572.125,57900.046875,99770.1796875,123081.2421875,379732.15625,374323.65625,434087.15625,462140.4375,578146.25,493370.46875,526819.6875,496862.3125,527459.75,292,"bp",0.977637357132507,1,752177.75,"n2527",1,"166:100_240:98"]
[240.067165387489,221.290666707356,714422,382018.125,570157.375,50111.17578125,91509.9765625,120094.796875,651437.3125,673101.875,734883.0625,437768.78125,575867.125,448963.0625,434079.875,451561.03125,449789.875,292,"potential bp",0.883772317024439,null,734883.0625,"n2528",0.7934465187721516]
[230.12670212016,361.845777723524,448742.78125,434574.03125,403112.5625,0,0,0,0,0,0,546284.5,360299.8125,354293.59375,620067.5,746568.9375,737172.125,293,"bp",0.924633927266161,1,746568.9375,"n2529",0.9999999999999998,"230:100_132:79"]
[132.078686182376,365.274466959635,469235.0625,586583.5,527922.9375,6911.74267578125,19362.802734375,10932.8095703125,44050.5546875,34183.74609375,17699.97265625,109274.25,143435.421875,386010.875,369880.90625,474293.6875,445042.59375,293,"fragment?",0.97322461410862,null,586583.5,"n2530",0.7875297286090873]
[115.943554552026,8.34557662010192,273901.1875,256605.40625,290624.53125,344038.375,597511.0625,315725.1875,722079.4375,365906.6875,272167.03125,645036.25,447002.90625,297186,326886,293717.40625,314908.96875,294,"bp",0.903759817956266,1,722079.4375,"n2531",0.9999999999999998,"116:100_118:41_132:22_200:15"]
[117.941754238495,8.46780130068461,137096.53125,127350.0390625,134513.28125,159381.71875,261443.96875,168209.8125,293793.8125,159951.28125,137676.140625,258256.4375,236319.015625,148635.5,154898.640625,138948.734375,136350.796875,294,"potential bp",0.89588727050606,null,293793.8125,"n2532",0.9726778836701353]
[131.938495201694,9.69871667226155,87831.890625,90700.859375,84190.640625,106221.140625,145298.0625,130948,153738.625,104582.0546875,85238.2734375,161632.40625,110035.7109375,87092.5078125,92273.4609375,118714.0703125,138829.21875,294,"oxidation/reduction",0.898040388099179,null,161632.40625,"n2533",0.8023387708259961]
[199.872442584725,11.7361064910888,72227.5390625,39452.125,62979.5390625,71218.7578125,98611.9375,67847.71875,89364.125,64078.58203125,52278.546875,105699.8828125,91422.046875,43747.234375,69606.3828125,46566.8046875,57847.56640625,294,"potential bp",0.866523907220172,null,105699.8828125,"n2534",0.8365448977854401]
[156.053594285008,401.152200317382,649775.5625,614502.375,475288.34375,0,0,0,16152.7958984375,0,0,720265,541989.5625,496063,493373.6875,545850.0625,657742.8125,295,"bp",0.845512974523928,1,720265,"n2535",0.9999999999999998,"156:100_178:46_241:38"]
[178.030093924564,395.760443793402,331155.4375,296343,248321.171875,0,0,0,0,0,0,162570.734375,187567.1875,258708.140625,246087.1875,288395.40625,264469.25,295,"potential bp",0.851583740554625,null,331155.4375,"n2536",0.9273158341235126]
[241.142818593594,404.54155476888,223279.171875,257762.15625,260628.65625,0,0,0,0,0,0,136197.015625,142784.90625,179271.890625,179816.734375,277176.34375,236770.125,295,"potential bp",0.809908145527605,null,277176.34375,"n2537",0.9027710299252775]
[108.94141072252,771.823193359375,537692.4375,292467.9375,567339.375,448382.34375,507389.5625,511631.59375,719986.1875,679449.125,693396.25,609463.9375,573901.5,536519.25,564525.8125,483541.75,562750.5,296,"bp",0.961453922918369,1,719986.1875,"n2538",1,"109:100"]
[216.111169509946,389.313890245225,562295.125,597987.6875,522274.3125,0,0,0,0,0,0,547760.4375,477821.4375,573109.125,452058.5625,545808.4375,708651.125,297,"bp",0.853019693063115,1,708651.125,"n2539",1,"216:100"]
[124.909311535402,859.694478352864,680372.125,497228.96875,562324,394346.09375,361630.40625,407648.71875,436649.40625,441592.78125,476835.1875,693381.375,456467.4375,706835.4375,697167.8125,615043.0625,665778.4375,298,"bp",0.95028304553915,1,706835.4375,"n2540",1,"125:100"]
[204.841749504208,273.980669148763,203135.203125,159795.203125,125048.7890625,648148.6875,649663.125,697558.75,380583.6875,453132.40625,396958.875,237037.421875,223677.828125,230858.40625,263248.84375,186442.5,128368.1328125,299,"bp",0.977069007250435,1,697558.75,"n2541",1,"205:100"]
[172.110055593251,273.698665364583,478367.03125,324520.6875,583483.8125,161891.6875,216590,254319.984375,387695.0625,363214.125,372213.84375,347648.6875,686823.4375,413996.75,280676.875,223298.078125,254957.765625,300,"bp",0.939419911471789,1,686823.4375,"n2542",1.0000000000000002,"172:100_184:22_190:20"]
[184.109975217107,273.017934163411,49623.1328125,77996.5390625,69034.7578125,14753.328125,17704.01171875,24092.6875,43451.109375,43297.7578125,42339.359375,77099.03125,152752.953125,77042.78125,57351.91015625,46696.26953125,53326.72265625,300,"potential bp",0.863211734151315,null,152752.953125,"n2543",0.7769745260292664]
[190.120621178316,278.714597574869,136037.90625,73429.3671875,103025.4140625,22316.455078125,33327.390625,39062.25390625,58234.57421875,60279.94140625,65242.71484375,75409.125,85013.5,64750.98828125,27362.72265625,47131.390625,39896.46875,300,"plus h2o",0.902282143093779,null,136037.90625,"n2544",0.7700008334348319]
[229.939181666991,158.676332092285,626296.5625,679711.3125,640742.6875,453555.3125,479954.0625,475220.65625,674005.5625,644555.625,630470.6875,596505.875,578047.1875,611395.5,546232.125,654162.5625,619164.9375,301,"bp",0.939009681822162,1,679711.3125,"n2545",1.0000000000000002,"230:100_296:60_336:55_314:21_352:16"]
[295.911030934133,158.987400817871,392997.5,406377.0625,383954.125,257845.671875,270129.9375,262017.21875,371881,372264.53125,369182.84375,350187.6875,351666.125,346826.34375,330367.5,402456.21875,356381.875,301,"potential bp",0.940691892382382,null,406377.0625,"n2546",0.9631991994076201]
[335.903762553048,155.143002319335,341859.71875,370582,343739.3125,261393.90625,265478.15625,266811.28125,355442.8125,349188.78125,350193.1875,304841.25,306229.0625,315114.53125,294966.0625,341752.84375,340716.8125,301,"potential bp",0.94777909402815,null,370582,"n2547",0.970959526837062]
[313.921826953146,154.352732340494,125957.7265625,140324.03125,132825.171875,119311.0234375,123126.53125,129215.546875,140246.734375,142918.875,144036.125,132655.125,129183.375,129716.5859375,124808.1171875,137403.234375,136618.59375,301,"potential bp",0.848705506548995,null,144036.125,"n2548",0.7930449826537881]
[351.877640808153,158.903532918294,91573.390625,109509.8125,102453.1875,66659.9140625,68391.34375,61547.1328125,89773.2734375,89373.3984375,84289.734375,81208.65625,86505.78125,96867.7734375,72372.375,97967.1875,91312.4375,301,"potential bp",0.837101090485786,null,109509.8125,"n2549",0.8981080972399625]
[242.152000648003,282.001534016927,610189.125,596135.3125,677968.625,17618.44140625,17934.7421875,19269.42578125,25402.201171875,34393.73046875,26128.568359375,162114.46875,174619.125,148196.25,100458.71875,92765.9765625,83145.59375,302,"bp",0.944090116217452,1,677968.625,"n2550",1,"242:100"]
[140.011019578372,415.337827046712,282091.3125,279189,226105.125,5064.396484375,9288.6904296875,7177.78466796875,0,0,0,673146.0625,234052.171875,148355.90625,457397.6875,295859.21875,499400.5,303,"bp",0.95703536214127,1,673146.0625,"n2551",1,"140:100"]
[206.839733703621,172.758198038737,407193.75,374946.71875,339598.3125,610777.0625,588644.4375,665749.0625,433244.53125,428216.46875,398726.15625,442523.15625,449773.15625,454227.375,485356.90625,425748.3125,419129.40625,304,"bp",0.964056801287485,1,665749.0625,"n2552",1.0000000000000002,"207:100_207:100_116:51_209:35"]
[206.839739433087,172.145198567708,407193.75,374946.71875,339598.3125,610777.0625,588644.4375,665749.0625,433244.53125,428216.46875,486509.40625,442523.15625,449773.15625,454227.375,485356.90625,425748.3125,419129.40625,304,"centroid artefact",0.935847439010098,null,665749.0625,"n2553",0.9684788648571216]
[115.909015233809,173.298332722981,270856.6875,262618.5625,212187.125,337149.3125,337352.53125,317239.71875,279564.28125,276039.65625,303345.5,275560.59375,268963.21875,261025.109375,316102.59375,271996.03125,247033.59375,304,"fragment?",0.842408775753908,null,337352.53125,"n2554",0.8115106906246792]
[208.837437315347,172.842600504557,160917.09375,143215.921875,137584.984375,227568.953125,231869,232289.984375,156941.078125,181298.875,170930.703125,178192.703125,164439.28125,185252.265625,178321.09375,178094.046875,158999.890625,304,"potential bp",0.952745929085681,null,232289.984375,"n2555",0.9475161369588897]
[313.20047801317,263.812662760416,571704.125,496851.90625,656809.4375,0,0,0,0,0,0,169145.328125,170364.421875,218389.625,481690.03125,638771.3125,492326.0625,305,"bp",0.966965450631596,1,656809.4375,"n2556",1.0000000000000002,"313:100_490:62_355:58_288:55_257:26_239:24_231:14"]
[490.279430338561,266.761835734049,256721.078125,242033.796875,408019.65625,0,0,0,0,0,0,0,0,0,307303.71875,330458.09375,223341.796875,305,"potential bp",0.947852606013788,null,408019.65625,"n2557",0.9489609587996887]
[355.210997986054,264.364372253417,242555.59375,234501.375,343914.40625,0,0,0,0,0,0,0,19210.775390625,48376.26171875,273247.46875,379197.34375,230864.828125,305,"+/-COCH2",0.958921953322541,null,379197.34375,"n2558",0.9670286147410605]
[288.168630819491,262.701107449001,319530.46875,307797.90625,274477.46875,0,0,0,0,0,0,282871.03125,193191.8125,360492.6875,267980.9375,295900.78125,327358.03125,305,"fragment?",0.940416932366273,null,360492.6875,"n2559",0.8352795587049392]
[257.035941578052,262.010335286458,116423.7109375,168516.40625,135988.640625,0,0,0,0,0,0,134491.109375,44895.59375,56185.26953125,98878.6328125,154105.9375,128232.8984375,305,"fragment?",0.922850396002922,null,168516.40625,"n2560",0.900798285638613]
[239.115936883513,258.638534545898,130070.125,150178.15625,144531.65625,13459.6806640625,15053.6416015625,16041.69921875,16355.2333984375,24046.96875,19658.541015625,91187.8125,97004.4140625,145709.546875,128435.703125,156529.421875,144522.28125,305,"fragment?",0.902266533302738,null,156529.421875,"n2561",0.9100532116764083]
[231.147162045609,261.72577243381,75277.3828125,68976.9453125,65772.9921875,0,0,0,0,0,0,68064.6953125,53121.13671875,90226.3984375,63335.47265625,66786.7734375,75357.7890625,305,"2*acetonitrile",0.822974781329729,null,90226.3984375,"n2562",0.807775839497829]
[97.9672976326281,808.616137695312,642263.3125,581246.3125,656648.8125,379773,406785.875,428633.59375,521574.25,539784.75,545610.625,396229.15625,626401,468483.6875,506649.5,521577.875,507833.34375,306,"bp",0.984848645382539,1,656648.8125,"n2563",1,"98:100"]
[654.309664919448,205.136997767857,0,0,0,140481.953125,185424.75,176676.9375,223680.21875,223061.40625,238151.109375,0,655391.75,0,0,0,0,307,"bp",0.958489034232596,1,655391.75,"n2564",1,"654:100_655:44"]
[655.312982775727,203.889286586216,0,0,0,50203.01171875,67246.0625,65446.4375,88911.8984375,84726.578125,95213.796875,0,288872.78125,0,0,0,0,307,"bp|C13 isotope #1",0.938570706914576,null,288872.78125,"n2565",0.9971367751472502]
[240.061482658711,861.914564344618,617874,651087.875,516771.8125,0,0,0,0,0,0,580675.8125,530187,636839.375,519951.59375,491067.28125,524013.71875,308,"bp",0.884335428149657,1,651087.875,"n2566",1,"240:100_391:79_392:35"]
[391.130470862656,858.579447428385,435505.9375,515666.90625,417995.96875,0,0,0,0,0,0,514167.84375,336808.75,424822.9375,377172.0625,443412.125,488480.21875,308,"potential bp",0.960147836111807,null,515666.90625,"n2567",0.9804871379817396]
[391.632145803381,858.902886284722,180576.59375,160736.3125,121165.40625,0,0,0,0,0,0,190616.953125,130231.0546875,158977.203125,106608.8984375,173062.859375,225474.90625,308,"potential bp",0.933047802118473,null,225474.90625,"n2568",0.9432019689986978]
[260.116079908896,362.994004991319,442246.6875,416340.90625,647405.9375,0,0,0,0,0,0,18456.197265625,19639.3828125,40926.05859375,353172.5625,545674.9375,328995.78125,309,"bp",0.955372622556781,1,647405.9375,"n2569",1,"260:100"]
[272.137325617222,275.895667182074,102395.890625,101964.96875,86219.265625,0,0,0,0,0,0,100742.5234375,122215.3515625,131694.890625,201211.625,396374.5625,646713.875,310,"bp",0.952148591634837,1,646713.875,"n2570",0.9999999999999999,"272:100"]
[125.00886558146,741.734806315104,348755.5,628738.375,460341.03125,99790.1015625,104752.7578125,107554.921875,299434.75,156858.078125,160482.265625,360592.03125,359185.46875,483691.5,450432.03125,646298.3125,299408.1875,311,"bp",0.909484511141097,1,646298.3125,"n2571",1.0000000000000002,"125:100"]
[234.08403380461,240.453302001953,0,0,0,23786.640625,33356.6640625,38931.58984375,79129.671875,61729.03125,62184.6640625,116544.3984375,639219.375,58748.7734375,0,0,46067.72265625,312,"bp",0.92019979808409,1,639219.375,"n2572",1.0000000000000002,"234:100"]
[191.152259023336,367.214935302734,44595.92578125,80965.9609375,100711.65625,43540.03515625,48773.73828125,52207.80078125,196420.421875,199124.21875,162465.4375,240145.828125,635753.0625,258263.40625,166098.84375,83839.421875,272285.28125,313,"bp",0.937996452496942,1,635753.0625,"n2573",1,"191:100"]
[134.057958675468,367.083251953125,486813.90625,633178.5,571079.1875,0,0,0,33454.86328125,19749.912109375,16683.09765625,422925.75,414408.875,577719.75,535888.8125,531724.5,532602,314,"bp",0.908912247401198,1,633178.5,"n2574",1,"134:100_178:42_241:34"]
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[172.084901698204,664.067549272017,8379054,7820557.5,8673866,0,0,0,0,11203.9716796875,12024.181640625,8549642,7541871.5,8223060.5,6682165.5,7304551.5,9354946,6,"glycine (-H2O)",0.949659482958062,null,9354946,"p112",0.9749112616390774]
[165.046069811924,666.09876844618,6626611,6767493,6173647,0,0,0,0,0,0,2627819,2613231.25,4589810.5,5396856.5,6659273.5,7844128,6,"potential bp",0.945542042671293,null,7844128,"p113",0.9256293248680957]
[69.0578599417335,665.385725541548,6296224,7180853.5,6536778.5,0,0,0,0,10005.5439453125,7284.27294921875,4984046,5304779,6915886.5,6541955.5,6831428.5,6290482.5,6,"formic acid",0.94199835810698,null,7180853.5,"p114",0.9925554260303756]
[266.11256392649,664.713562011718,4311490,4025628.25,4912259.5,0,0,0,0,0,0,1816931.25,1156167,2435386.25,4445341,4014400.25,4033368.25,6,"potential bp",0.908376894768334,null,4912259.5,"p115",0.9175500044658966]
[116.060423209575,666.228888617621,3913323.25,3924363.5,4504033.5,0,0,0,0,0,0,2928289,3164351.25,4353183.5,4332913.5,4851455.5,4069350,6,"bp|N15 isotope #1",0.939503609588162,null,4851455.5,"p116",0.9915974183357799]
[175.120959416277,666.507337782118,3169110,3337574.5,2795379.75,0,0,0,0,0,0,2634876,3033645.75,3908168,3122085.25,2960108.75,3251467.5,6,"IsoProp",0.917386222861977,null,3908168,"p117",0.9756966331690057]
[224.127282966072,664.572441948784,2583132,2761008,2702404.75,0,0,0,0,0,0,3087157.5,3184629.5,3498496.5,3122934,2954157.75,3779283.5,6,"potential bp",0.912010697092805,null,3779283.5,"p118",0.9631755169578047]
[276.095577815352,664.163560655382,3489865,2817540.75,3598418.5,0,0,0,0,0,0,2084844,2546661.25,2921448,2690484.25,2603808,2211937,6,"potential bp",0.902345471210252,null,3598418.5,"p119",0.976265678265365]
[229.106381018651,669.677456325954,2249702,2468042,2801299.25,0,0,0,0,0,0,1905377.125,2253971.75,3215873.75,2095756.625,1849292.625,2834439.75,6,"potential bp",0.833844192440731,null,3215873.75,"p120",0.9501520890595493]
[213.111438364556,667.614115397135,2864382.75,2980978.5,2518244,0,0,0,0,0,0,2399291.25,2241149,2456709,3202127,3034429.25,3099473.25,6,"potential bp",0.895070630051644,null,3202127,"p121",0.9883751623455002]
[184.096102131973,668.163458930121,2175262.5,2158099.5,2697378,0,0,0,0,0,0,2644801.25,2508835.75,2451923.5,2571401.25,2541976.5,2862768.25,6,"potential bp",0.894826395756659,null,2862768.25,"p122",0.9801103181774137]
[151.063379260916,663.062648228236,1944763.375,2213134.75,2113856.75,7247.6357421875,0,10041.1083984375,284867.84375,233322.09375,157967.453125,2567749.25,2192835,2849812.25,2031901.625,1816969.25,1897544.75,6,"potential bp",0.848817959666119,null,2849812.25,"p123",0.9428309825326187]
[324.080698702413,665.033996582031,2778588.75,2158151.25,2459578.75,0,0,0,0,0,0,846939.5,0,1213861.625,2738549.25,2600214,1391701.75,6,"potential bp",0.890242442604433,null,2778588.75,"p124",0.8430874806844953]
[171.125937949683,664.549072265625,2556865.25,2674937.25,2362625,12148.8525390625,12121.0556640625,12379.830078125,0,12750.408203125,13903.0927734375,2108713.75,1858468.625,2003628.125,1821519,2407406,2662901.75,6,"butylation",0.933668622528253,null,2674937.25,"p125",0.9777436655282307]
[157.093308461687,665.575134277343,1431837.25,1710849.75,1113975.75,0,0,0,0,0,0,0,1349500.5,1611243.75,1610947.625,1435781.5,1203325.125,6,"2M+ACN+H|C13 isotope #1",0.815211011436284,null,1710849.75,"p126",0.8825505579918032]
[189.005292732902,666.604997907366,1537171.25,1088871.625,1403417.25,0,0,0,0,0,0,0,0,509065.1875,1567350.875,1572301.125,504867.78125,6,"potential bp",0.852805444814958,null,1572301.125,"p127",0.7626390425872851]
[197.124666714767,661.402553982204,1180653.625,1288089.625,1220644.375,0,0,0,0,0,0,1130710.375,1354217.5,1350669,1024739.0625,1218917.125,1276869.125,6,"potential bp",0.86405230652751,null,1354217.5,"p128",0.9782531384435587]
[129.079026493005,653.251936848958,{"v":832467072,"d":"8.32E+08"},{"v":818469248,"d":"8.18E+08"},{"v":827923968,"d":"8.28E+08"},45468.54296875,46390.40234375,47790.35546875,260699.953125,192781.71875,200725.859375,{"v":739583808,"d":"7.40E+08"},{"v":744862016,"d":"7.45E+08"},{"v":876810560,"d":"8.77E+08"},{"v":725713728,"d":"7.26E+08"},{"v":811572800,"d":"8.12E+08"},{"v":742760512,"d":"7.43E+08"},7,"bp",0.98015141555987,1,876810560,"p129",1,"129:100_216:9_130:7_347:6"]
[216.147481713543,651.894775390625,{"v":80904064,"d":"8.09E+07"},{"v":78634800,"d":"7.86E+07"},{"v":70877944,"d":"7.09E+07"},0,0,0,0,0,0,{"v":75955408,"d":"7.60E+07"},{"v":61854484,"d":"6.19E+07"},{"v":81193040,"d":"8.12E+07"},{"v":74807496,"d":"7.48E+07"},{"v":79280824,"d":"7.93E+07"},{"v":78911632,"d":"7.89E+07"},7,"214.13+H2",0.977428368435629,null,81193040,"p130",0.9931471082764348]
[130.082385936321,655.456502278645,{"v":54671012,"d":"5.47E+07"},{"v":51939456,"d":"5.19E+07"},{"v":51453452,"d":"5.15E+07"},0,0,0,46362.5234375,43053.78515625,14214.9853515625,{"v":49720756,"d":"4.97E+07"},{"v":48664264,"d":"4.87E+07"},{"v":59327252,"d":"5.93E+07"},{"v":46390444,"d":"4.64E+07"},{"v":51151912,"d":"5.12E+07"},{"v":50358668,"d":"5.04E+07"},7,"bp|C13 isotope #1",0.97740488658135,null,59327252,"p131",0.9988017036462823]
[347.063035822703,656.857998318142,{"v":41105444,"d":"4.11E+07"},{"v":45755388,"d":"4.58E+07"},{"v":43932584,"d":"4.39E+07"},0,0,0,0,0,0,{"v":31294838,"d":"3.13E+07"},{"v":48328808,"d":"4.83E+07"},{"v":52648580,"d":"5.26E+07"},{"v":40365036,"d":"4.04E+07"},{"v":36234736,"d":"3.62E+07"},{"v":41055184,"d":"4.11E+07"},7,"potential bp",0.971772936358822,null,52648580,"p132",0.9817427075810095]
[289.127227708103,652.719658745659,{"v":13402311,"d":"1.34E+07"},{"v":10142777,"d":"1.01E+07"},{"v":10452462,"d":"1.05E+07"},0,0,0,0,0,0,8380420.5,8807156,{"v":11949070,"d":"1.19E+07"},8290008.5,{"v":10461288,"d":"1.05E+07"},{"v":10330480,"d":"1.03E+07"},7,"potential bp",0.967414339357032,null,13402311,"p133",0.9857252792802738]
[246.121507070751,649.679667154947,{"v":12549952,"d":"1.25E+07"},9930534,{"v":11937072,"d":"1.19E+07"},0,0,0,0,0,0,8843001,9271333,{"v":12446465,"d":"1.24E+07"},9660157,{"v":10876206,"d":"1.09E+07"},{"v":11319518,"d":"1.13E+07"},7,"potential bp",0.977640777557417,null,12549952,"p134",0.9913573933319317]
[217.150739459156,652.169779459635,8296521,7803131.5,7575192.5,0,0,0,0,0,0,9299753,6979564,8718115,7698818,8621695,7444002,7,"214.13+H2|C13 isotope #1",0.966304246882677,null,9299753,"p135",0.9898198731417722]
[203.07951102967,654.57584791917,8246378,9089932,8018329,8837.689453125,0,0,10406.103515625,13413.3212890625,10869.0849609375,7340338,8057409,8936484,8664868,7957043,7197898.5,7,"potential bp",0.95869022553324,null,9089932,"p136",0.9941930223687901]
[71.0735304771835,657.36719563802,7279697.5,8568345,8655510,305130.125,268396.3125,693909.3125,394454.1875,404431.46875,388739.25,5719972,5159427,6671600,6794233.5,7566701.5,8025972.5,7,"+/-CO2CH2",0.965598573810036,null,8655510,"p137",0.9719136371108732]
[170.105534924915,648.330069986979,8478000,8263156,7708815,1041662,1072747.625,1038767.5,977582.625,1056125.5,1053354.625,7831304,7719307,8235700.5,7880077.5,7456183.5,7470291.5,7,"2M+ACN+H",0.965459745973542,null,8478000,"p138",0.9959809667662081]
[169.110302679334,656.071424211774,6279271,6574581,6469211,18439.75,11375.6240234375,0,12370.9521484375,14778.7861328125,9407.7353515625,6228201,5602032,7612206.5,6324144,7107664,6687721,7,"acetone condisation after dehydration",0.965056042615151,null,7612206.5,"p139",0.9950007392577876]
[158.105571347555,654.369331868489,6445362,6817006,7034868.5,52720.4375,66489.171875,55990.203125,82284.53125,57614.37109375,55134.28515625,4774785.5,5168482,5737831.5,6362167.5,6630671.5,7162335.5,7,"potential bp",0.966908398539705,null,7162335.5,"p140",0.9803828373572812]
[177.063786945209,652.307664659288,6544947,6173279.5,6028718.5,0,0,0,0,0,0,4261454,4306658.5,6573459,4885303,5964646,5464415,7,"potential bp",0.958475868197874,null,6573459,"p141",0.9882894125592911]
[169.085194953859,651.659327189127,5988960.5,5923202.5,6283710,0,0,0,22669.845703125,11915.71875,11177.142578125,3992732.5,4058133.75,4750771.5,4400982.5,5582320.5,6201902,7,"171.10-H2",0.967380881240054,null,6283710,"p142",0.9727951123017073]
[348.066907498612,656.995327419704,4136867.75,3991313.5,4757801,0,0,0,0,0,0,3848203.5,5274522.5,5656531,4819646,3423070.5,3691411.75,7,"potential bp|C13 isotope #1",0.951682191464567,null,5656531,"p143",0.9690104553242173]
[83.0734210197339,655.063999720982,3758251.25,3853155.75,3952838.5,6814.07763671875,7689.69775390625,0,95476.1015625,81376.546875,62608.07421875,4042069.25,3258367,4051595,3363229.5,4443788,3439498.5,7,"formic acid",0.958448987719497,null,4443788,"p144",0.9925722780539036]
[131.083238775079,652.994778103298,3854019,3929084,3614394,0,0,0,0,0,0,2887352.5,3042712.5,3921883.5,3288416.5,3451774.5,3765114.75,7,"bp|O18 isotope #1",0.945069846510887,null,3929084,"p145",0.993607731339611]
[130.076206601372,653.543667263454,2789266.25,2474138.5,2602662.25,0,0,0,0,0,0,2141886,2160751,2525776.75,2112344,3153618,2687717,7,"bp|N15 isotope #1",0.947082727556534,null,3153618,"p146",0.9858729509487217]
[464.141937604668,653.96055094401,2230100.75,2243266.25,1676525,0,0,0,0,0,0,1863756.125,1806338.875,2980906.75,1873460.25,1514611.5,1733629.125,7,"potential bp",0.89465232221727,null,2980906.75,"p147",0.9640014364974084]
[130.074108432991,649.695467122395,2359532,2440150.25,2348219.75,10109.0859375,9461.138671875,7852.427734375,59370.6484375,53088.19921875,52974.56640625,2284634.25,2126553,2106960.25,2196485,2223653.5,2465207.25,7,"potential bp",0.914267267234533,null,2465207.25,"p148",0.9908289054346673]
[125.08403359051,657.510814319957,1979959.5,2068877.125,2167343,0,0,0,0,9663.93359375,11467.283203125,1507278,1910309,1980102.375,1792484.625,2213005.5,1981025,7,"fragment?",0.909639886594604,null,2213005.5,"p149",0.9918128984188643]
[214.131893179533,658.704498291015,1544728,2140752.5,1758313.875,0,0,0,32594.21484375,36140.60546875,35132.140625,1439365.25,1648867.5,1709009.375,1498227.625,1574659.5,1628143.375,7,"216.15-H2",0.868053211657451,null,2140752.5,"p150",0.985939514381025]
[144.089919930344,654.490665690104,1234157,1489155,1100428.875,75083.4296875,87086.25,80871.5546875,114409.5546875,114943.9453125,99224.1015625,1310084.125,1210815.25,1784735.625,1469935.125,1267244.625,1910251.125,7,"potential bp",0.913465716319864,null,1910251.125,"p151",0.9506650342662388]
[369.044866979845,657.826883951822,1527226.5,1572116.5,1678349,0,0,0,0,0,0,1432917.5,1822224.375,1865654.25,1725538.125,1548733.625,1487868.375,7,"potential bp",0.868754953634481,null,1865654.25,"p152",0.9889933385311598]
[131.085744589403,652.71944173177,1327470,1544077.25,1498061.75,0,0,0,0,0,0,1349478,1149792.5,1678692,1431598.875,1370922.75,1591213.25,7,"bp|C13 isotope #2",0.888712527730162,null,1678692,"p153",0.9889403328273143]
[180.089932332391,653.984171549479,1655733,1568044.875,1413966.625,0,0,0,16036.7998046875,14787.4716796875,13567.8359375,1074865,1467650.75,1598856,1273255.75,1135101.125,1473196.5,7,"potential bp",0.85443806771143,null,1655733,"p154",0.9832394900480065]
[278.093545388423,653.271884494357,1535182.5,1143690.5,1248649.875,0,0,0,0,0,0,1029947.5625,1151332.5,1629444.75,935203.875,1233953,1318747.375,7,"potential bp",0.894811018872165,null,1629444.75,"p155",0.9813829192368192]
[203.090721091281,651.203667534722,1366011.625,1569898.125,1393039.25,0,0,0,0,0,0,1404249.625,1477863.5,1502757.125,1110328,1585063.375,1567985.75,7,"potential bp",0.883162590115957,null,1585063.375,"p156",0.9887652899669118]
[290.130684696594,652.719997829861,1358667.25,1573547.75,1177720.75,0,0,0,0,0,0,1164567.875,1025792.6875,1350968.375,1198859,1422786.375,1343783.75,7,"potential bp|C13 isotope #1",0.882145179378238,null,1573547.75,"p157",0.9871991958781156]
[181.085254514907,649.733408610026,1083054.25,1537179.25,1121718.75,0,0,0,10230.6357421875,12002.59765625,7888.767578125,1050009.125,1048642.5,1410149.375,1360033.125,1147735.125,1467533.75,7,"potential bp",0.902994749662456,null,1537179.25,"p158",0.9715464586950504]
[171.100809259133,657.682549370659,1329831.5,1520864.875,1201002.375,0,0,0,0,0,0,1053501.625,1199697.375,1328241.375,1127427.125,1312493.5,1368614.5,7,"169.09+H2",0.869125293725514,null,1520864.875,"p159",0.9902444637918223]
[171.108869080414,653.522599283854,680132,789433,864044.1875,90960.4375,95064.921875,105029.7890625,94578.1953125,99891.2265625,108068.9765625,750626.9375,748107.875,1059868.5,740645.5625,367559.71875,904885.6875,7,"2M+ACN+H|C13 isotope #1",0.863231706009165,null,1059868.5,"p160",0.9242771936788686]
[403.199084743205,240.217670440673,{"v":819414912,"d":"8.19E+08"},{"v":749112064,"d":"7.49E+08"},{"v":676936832,"d":"6.77E+08"},0,0,0,553674.0625,386954.0625,479529.5,{"v":672532608,"d":"6.73E+08"},{"v":739675520,"d":"7.40E+08"},{"v":740747136,"d":"7.41E+08"},{"v":569214592,"d":"5.69E+08"},{"v":633810752,"d":"6.34E+08"},{"v":691118784,"d":"6.91E+08"},8,"bp",0.986131723335412,1,819414912,"p161",1.0000000000000002,"403:100_386:42_404:23_789:18_387:9_790:9"]
[386.172571562516,240.145919799804,{"v":344384896,"d":"3.44E+08"},{"v":321167328,"d":"3.21E+08"},{"v":284553920,"d":"2.85E+08"},0,0,0,281615.375,179687.109375,239974.46875,{"v":276727232,"d":"2.77E+08"},{"v":303244416,"d":"3.03E+08"},{"v":315321280,"d":"3.15E+08"},{"v":235840112,"d":"2.36E+08"},{"v":263533680,"d":"2.64E+08"},{"v":307206304,"d":"3.07E+08"},8,"minus nh3",0.986128917414705,null,344384896,"p162",0.9993127123489646]
[404.202612576853,239.600252787272,{"v":190811200,"d":"1.91E+08"},{"v":179239712,"d":"1.79E+08"},{"v":162251520,"d":"1.62E+08"},0,0,0,172471.46875,104142.2734375,125819.75,{"v":160971888,"d":"1.61E+08"},{"v":176350560,"d":"1.76E+08"},{"v":183944624,"d":"1.84E+08"},{"v":138604112,"d":"1.39E+08"},{"v":152930448,"d":"1.53E+08"},{"v":170648640,"d":"1.71E+08"},8,"bp|C13 isotope #1",0.985351672217344,null,190811200,"p163",0.9995234348587075]
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[387.175988950957,240.53058497111,{"v":77827400,"d":"7.78E+07"},{"v":74301880,"d":"7.43E+07"},{"v":67986488,"d":"6.80E+07"},0,0,0,66651.953125,50324.71484375,56825.5703125,{"v":64797204,"d":"6.48E+07"},{"v":70789248,"d":"7.08E+07"},{"v":72025272,"d":"7.20E+07"},{"v":56600848,"d":"5.66E+07"},{"v":63560976,"d":"6.36E+07"},{"v":68173232,"d":"6.82E+07"},8,"minus nh3|C13 isotope #1",0.984267650460103,null,77827400,"p165",0.9995134633195135]
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[275.148242619009,426.574445936414,1654272.5,1531530.25,1608862.5,0,0,0,0,0,0,2115720.25,1279505.375,1358875.625,1481848.25,1377703.875,1473846.25,19,"273.13+H2",0.838846945936886,null,2115720.25,"p472",0.9111412295288988]
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[259.153076838963,429.127000596788,1268240,1038846.625,1023362.375,0,0,0,0,0,0,1629904.25,1110175.625,1021587.25,661271.875,1294403.75,917797.6875,19,"potential bp",0.889574966481498,null,1629904.25,"p476",0.9022081211209874]
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[697.604251903481,426.296112060546,1276112.25,1057903.25,1045560.875,0,0,0,0,0,0,1092790.5,947752.375,716744.9375,1529299.375,1232538.625,1543703.375,19,"potential bp|C13 isotope #1",0.872579130407956,null,1543703.375,"p479",0.836876033423809]
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[233.145622803738,426.84922281901,646443.4375,1119429.375,702949.1875,0,0,0,0,0,0,1472890.125,801102.875,769285.3125,688888,468808.5,928429.375,19,"230.13+H2|C13 isotope #1",0.842044197501782,null,1472890.125,"p481",0.8674438143392483]
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[124.03541778807,432.788784450954,1281153.5,1222383.875,1288149.25,0,0,0,0,0,0,658736.25,691269.8125,1030114,830187.1875,1257450.125,765523.625,19,"potential bp",0.953157027154599,null,1288149.25,"p485",0.8767244479984485]
[208.084886104804,429.841835021972,1235459.875,1205437.75,1181382,0,0,0,25977.908203125,12289.2197265625,10305.6728515625,1242870.875,834198.3125,566801.625,595298.3125,638275.75,1135050.375,19,"potential bp",0.840619937294968,null,1242870.875,"p486",0.8460737252151554]
[218.12670182701,428.114776611328,908258.25,1232059.125,709038.1875,0,0,0,0,0,0,1153658,743527.375,819241.5625,722660.4375,779700.25,759826.5,19,"potential bp",0.879476018630441,null,1232059.125,"p487",0.9170154018168117]
[248.083001985681,427.844445122612,508517.125,1026838.0625,780701.4375,0,0,0,0,0,0,1133026.25,696575.4375,652329.1875,1225940.5,846615.625,715969.75,19,"potential bp",0.815790460633139,null,1225940.5,"p488",0.8264560969729324]
[120.055350796735,429.114335801866,634142.125,867593.8125,699416,0,0,0,0,0,0,803471.375,1200121,1180144.25,674691.6875,760364.3125,755729.625,19,"bp|N15 isotope #1",0.931441843038231,null,1200121,"p489",0.9783060200755398]
[285.168593662663,426.30044555664,895660.8125,1063515.75,895891,0,0,0,0,0,0,1126474.5,599530.625,397607.03125,791915.1875,793525.9375,873168.875,19,"potential bp",0.876532452217308,null,1126474.5,"p490",0.8224237415822632]
[669.573090581523,426.158667670355,759299.4375,759402.5,1112645.875,0,0,0,0,0,0,551699.4375,776380.4375,568662.875,1023600.5,917749.0625,978233.9375,19,"potential bp|C13 isotope #1",0.884395756539864,null,1112645.875,"p491",0.8403130019116505]
[182.105617810059,427.677337646484,692415.625,1044406.8125,851151.8125,0,0,0,29470.435546875,26673.890625,50436.04296875,442815.78125,378393.46875,542161.625,755638.3125,808408,785318.625,19,"180.09+H2",0.897655993731873,null,1044406.8125,"p492",0.8243466086088002]
[171.089536311516,432.068400065104,903229.875,1025231.3125,676937.3125,28953.689453125,33631.53125,39132.48046875,47394.2890625,55496.00390625,37879.91015625,813789.5,440257.75,990751.0625,890657.5,1006380.3125,857742.125,19,"potential bp",0.934315179985114,null,1025231.3125,"p493",0.9087128627038116]
[283.022832146412,427.94788953993,779774.5625,845268.8125,725498.25,0,0,0,0,0,0,985548.6875,629572.0625,507886.90625,590866.875,589527.5625,574571.9375,19,"potential bp",0.865245534262654,null,985548.6875,"p494",0.8821127379960433]
[159.089571367541,427.867134602864,982272,733662.5,747953.5625,26403.626953125,15465.4501953125,12566.982421875,38006.75390625,43574.89453125,51712.30859375,740706.8125,471693.84375,442464.6875,875239.6875,940112.6875,566990.5625,19,"acetone condisation after dehydration",0.885495621414991,null,982272,"p495",0.7913196374380022]
[505.231120559211,429.666890462239,672303.875,732089.5625,456244.46875,0,0,0,0,0,0,957778.0625,784303.6875,828466.875,557199.9375,684951.25,576903.5,19,"potential bp",0.911267803177704,null,957778.0625,"p496",0.9531663330975669]
[342.109577684226,432.804670545789,604786.875,943521.1875,626947.75,0,0,0,0,0,0,686082.5,651146.3125,845712.5625,637089.125,887917.5,629723.3125,19,"potential bp",0.909288260795634,null,943521.1875,"p497",0.9492874085138517]
[142.074307428957,427.951534016927,537665.5625,666322.6875,572784.125,12769.759765625,12393.548828125,28300.08984375,62086.92578125,59180.14453125,57959.5625,485992.1875,374161.46875,864206.6875,508508.75,523953.84375,538927.5,19,"potential bp",0.900685010686605,null,864206.6875,"p498",0.9595941590739875]
[273.132301542899,433.407223171657,649577.125,724379.75,457588.40625,0,0,0,0,0,0,858491.4375,746118.1875,701190.375,301451.625,561350.9375,727486.1875,19,"275.15-H2",0.828669182105756,null,858491.4375,"p499",0.9504999157964655]
[711.619810934254,426.707556830512,591178.8125,660688.875,785332.5625,0,0,0,0,0,0,627663.25,583621.6875,427402.09375,833199.25,646515.625,674075.0625,19,"potential bp|C13 isotope #1",0.865299106733547,null,833199.25,"p500",0.8568099794882981]
[280.032145846649,427.810333251953,656295,701805.4375,693443.5625,0,0,0,0,0,0,587292.5625,472763.03125,498332.90625,415658.90625,454635.09375,548260.5625,19,"potential bp|C13 isotope #1",0.932688749972306,null,701805.4375,"p501",0.9196605410582627]
[123.051380295241,429.141001383463,452202.40625,555353.25,254624.453125,0,0,0,17633.888671875,15798.193359375,13550.419921875,308741.9375,290780.625,324247.3125,476901.5625,664904.5,328237.09375,19,"124.06-H2|C13 isotope #1",0.921736743763014,null,664904.5,"p502",0.7983823405022331]
[251.139895908305,428.242997911241,503666.6875,472329.0625,483665.53125,0,0,0,0,0,0,292425.6875,312807.875,257991.765625,345201.71875,366338.71875,337911.9375,19,"potential bp|N15 isotope #1",0.877419319778394,null,503666.6875,"p503",0.8570991494146817]
[390.17478327535,430.921552870008,266258.6875,249443.453125,355733.1875,0,0,0,0,0,0,362640.71875,260995.5,301888,421116.25,475556.25,298979.53125,19,"potential bp",0.88262065451997,null,475556.25,"p504",0.8488300578823942]
[124.063695575689,430.912664794921,291882.75,333401.375,353292.875,24761.865234375,16575.7578125,36352.79296875,88524.890625,66435.609375,60748.67578125,258657,191754.765625,233982.921875,255777.640625,353162.28125,289692.5625,19,"122.05+H2",0.870557772807213,null,353292.875,"p505",0.8526444745725418]
[174.100484432679,744.103454589843,{"v":277037024,"d":"2.77E+08"},{"v":273941888,"d":"2.74E+08"},{"v":284086464,"d":"2.84E+08"},0,0,0,0,14079.30859375,26751.62109375,{"v":204194512,"d":"2.04E+08"},{"v":210580464,"d":"2.11E+08"},{"v":228203120,"d":"2.28E+08"},{"v":241588464,"d":"2.42E+08"},{"v":259730032,"d":"2.60E+08"},{"v":262641840,"d":"2.63E+08"},20,"bp",0.965039778410515,1,284086464,"p506",1,"174:100_229:49_189:10_175:8"]
[229.088438020052,745.443990071614,{"v":116242448,"d":"1.16E+08"},{"v":133530912,"d":"1.34E+08"},{"v":123316632,"d":"1.23E+08"},0,0,0,0,0,0,{"v":115210376,"d":"1.15E+08"},{"v":93150152,"d":"9.32E+07"},{"v":139854656,"d":"1.40E+08"},{"v":112568936,"d":"1.13E+08"},{"v":137125888,"d":"1.37E+08"},{"v":113858216,"d":"1.14E+08"},20,"potential bp",0.974921680168674,null,139854656,"p507",0.9809663874079589]
[189.111296799642,742.974338107638,{"v":26260028,"d":"2.63E+07"},{"v":23582272,"d":"2.36E+07"},{"v":27427236,"d":"2.74E+07"},0,0,0,0,0,0,{"v":20740242,"d":"2.07E+07"},{"v":21248116,"d":"2.12E+07"},{"v":21932258,"d":"2.19E+07"},{"v":23627786,"d":"2.36E+07"},{"v":25188430,"d":"2.52E+07"},{"v":26590752,"d":"2.66E+07"},20,"potential bp",0.969836792540705,null,27427236,"p508",0.9972059950868934]
[175.103817278471,743.797444661458,{"v":22280314,"d":"2.23E+07"},{"v":20003136,"d":"2.00E+07"},{"v":20306818,"d":"2.03E+07"},0,0,0,0,0,0,{"v":15506356,"d":"1.55E+07"},{"v":15865509,"d":"1.59E+07"},{"v":18049724,"d":"1.80E+07"},{"v":19441306,"d":"1.94E+07"},{"v":20377756,"d":"2.04E+07"},{"v":20435096,"d":"2.04E+07"},20,"bp|C13 isotope #1",0.96687851154895,null,22280314,"p509",0.9978640604627749]
[132.053483611517,745.443888346354,{"v":12448341,"d":"1.24E+07"},{"v":12840108,"d":"1.28E+07"},{"v":12470872,"d":"1.25E+07"},0,0,0,0,0,0,8746786,7149211,7960555,8803337,9846186,{"v":13915308,"d":"1.39E+07"},20,"propylation",0.966803574856052,null,13915308,"p510",0.9779312154091737]
[230.091841041227,745.306552463107,9407170,{"v":12721759,"d":"1.27E+07"},{"v":11171621,"d":"1.12E+07"},0,0,0,0,0,0,{"v":10543445,"d":"1.05E+07"},8406983,{"v":12504176,"d":"1.25E+07"},{"v":10211414,"d":"1.02E+07"},{"v":12442127,"d":"1.24E+07"},9925983,20,"potential bp|C13 isotope #1",0.973319301905993,null,12721759,"p511",0.974119165416475]
[156.089948498859,745.051858084542,9617438,8908989,9104127,20329.865234375,0,11491.0849609375,78315.0546875,48149.03515625,44551.69140625,6465685,6798006.5,7798821.5,7723161.5,8966627,8920697,20,"minus h2o",0.971870831837758,null,9617438,"p512",0.998500391838743]
[114.07933545943,747.121724446614,5412154,5702142.5,5856474,31263.486328125,18082.806640625,29391.638671875,131014.46875,128707.96875,109247.2109375,3824853,4078139.25,4411247.5,4641497.5,5867582.5,5750167,20,"fragment?",0.966842614121025,null,5867582.5,"p513",0.9952914987117142]
[231.084252677645,745.306552463107,5020116.5,5851374,5788224,0,0,0,0,0,0,5276688,4193144.5,5611056,4513351,5781802,4937361.5,20,"potential bp|S34 isotope #1",0.96361158679005,null,5851374,"p514",0.9845378060088482]
[157.073922555339,743.326232910156,5244032.5,5693980.5,5390010,6985.8671875,0,0,22748.56640625,26497.65625,25485.912109375,4012840,4349873,4877881.5,4529169.5,5171098,4916564.5,20,"minus nh3",0.955633986983388,null,5693980.5,"p515",0.9972739031280446]
[141.940832508643,746.132887098524,1125893.125,3062633,2108797,0,0,0,0,0,0,1886719.125,1289235.875,3070346.25,2660454.5,4935776.5,1016016.3125,20,"fragment?",0.969967787822229,null,4935776.5,"p516",0.7825085496591063]
[109.019763606531,741.465230305989,4388865,3978361.25,4837416.5,0,0,0,0,0,0,4187239,3411207.75,3762128.5,3484217.25,4304593.5,4772483.5,20,"fragment?",0.960612647474246,null,4837416.5,"p517",0.9883840091803773]
[251.070273318069,744.894999186197,1723757.25,3757565.75,2760213.5,0,0,0,0,0,0,2294903,1994971.5,3140950.25,3042622.75,4714606.5,1528256.625,20,"potential bp",0.952791270314338,null,4714606.5,"p518",0.8762255012552577]
[131.09461216173,744.292867024739,2059389.5,2207568,4484299.5,81262.546875,80029.2109375,89257.359375,197478.953125,165170.28125,156927.578125,1460099.25,1660444.75,2831499.5,2104362,2660164.5,3355714.25,20,"CONH",0.919850843197207,null,4484299.5,"p519",0.9063420401093492]
[417.204298579211,740.779676649305,2218580.75,3429922,3381968.5,0,0,0,0,0,0,3463624.75,3444050.25,4205647,3661169,3790801.5,1670221.125,20,"potential bp",0.949225513267592,null,4205647,"p520",0.9012678595881456]
[185.098694090353,745.16967095269,2857716.75,3318401.25,3295653,0,0,0,0,0,0,2822090.5,2309041.5,3229559.5,2566254.5,3650293.25,2813399.75,20,"potential bp",0.951585160000181,null,3650293.25,"p521",0.9824822212826957]
[220.069568464071,740.916788736979,3214105.5,2607726.25,3006265,0,0,0,0,0,0,2915897,2239903.75,2937503,2348914,2306889.25,3011448.5,20,"potential bp",0.93829925286541,null,3214105.5,"p522",0.977487494656479]
[172.084903301035,741.243275035511,2381785.75,2120497.5,2569872,0,0,0,0,12616.54296875,11646.7119140625,2278215.25,1666965.625,1847251.125,1892471.875,2268751,2924729.25,20,"double bond",0.946616303267159,null,2924729.25,"p523",0.9782274337647766]
[251.163154396263,742.973897298177,2416204,2746475.75,2906818.5,0,0,0,0,0,0,805449.25,1365897.75,2244164.75,1438345.5,1545037.375,1240516.25,20,"potential bp",0.971851533227119,null,2906818.5,"p524",0.910428496508817]
[306.106236243203,745.306328667534,2709659.25,2606322.5,2016187.25,0,0,0,0,0,0,2132396.25,1752581.875,2163064.25,1468672.375,1740658.875,2823858.25,20,"potential bp",0.93222667699818,null,2823858.25,"p525",0.9595393660249836]
[357.146902718737,741.32822672526,2157499,2235583.25,2310499,0,0,0,0,0,0,1515886.875,1196064.875,1663600.125,2345512.25,2296166.75,1503532.25,20,"potential bp",0.936061822188761,null,2345512.25,"p526",0.9719479885079846]
[190.114829340667,743.24877251519,1848710.875,1964540,2013238.625,0,0,0,0,0,0,1453560.625,1655047,1654500.125,1797374.25,1883498,2195988.75,20,"potential bp|C13 isotope #1",0.924748134157749,null,2195988.75,"p527",0.9948141505840113]
[271.081813037273,742.013895670572,1401293.875,1404720.125,1907469.5,0,0,0,0,0,0,1308192,1184585.125,1609636.75,1220127.5,1229291.25,1499293.5,20,"potential bp",0.914674044097354,null,1907469.5,"p528",0.9774028281852672]
[176.104314071732,743.934895833333,1429196.25,1901499,1768084.5,0,0,0,0,0,0,1332815,1340659.125,1826471.375,1565797.875,1501148.125,1357675.25,20,"bp|O18 isotope #1",0.868150609029796,null,1901499,"p529",0.9785224060719605]
[148.056529913954,749.034552680121,916442.3125,763966.8125,1048073.5,0,0,0,0,0,0,1026158,639113.125,919103.625,1024607.4375,1051881,1710474.125,20,"fragment?",0.86685233888124,null,1710474.125,"p530",0.9195817045495689]
[403.188108639151,743.6603257921,772484.75,1640629.75,1094379.25,0,0,0,0,0,0,691000.875,524381.5625,967978.0625,1603848,1556954.875,676993.0625,20,"potential bp",0.875003929222176,null,1640629.75,"p531",0.8754516480442022]
[230.086173391234,744.894992404513,1106341.375,1477460.5,1204334.125,0,0,0,0,0,0,1210457.625,921675.625,1204635.5,979422.625,1502916.375,1102572.75,20,"potential bp",0.89174788791758,null,1502916.375,"p532",0.9722772821217682]
[196.082515086193,742.837341308593,747592.25,1351941.75,850054.9375,0,0,0,0,0,0,1073361.375,769177.25,1173274.5,960047.625,1463944.75,565527.0625,20,"2M+Na",0.905947715440294,null,1463944.75,"p533",0.8977338074401858]
[318.106306580963,743.24867078993,949049.375,727698.1875,1331004.75,0,0,0,0,0,0,656669.4375,879931.9375,1004169.5,980600.25,805629.8125,1179072.375,20,"potential bp",0.897962758596184,null,1331004.75,"p534",0.9599966723134035]
[743.074205079547,744.621114095052,1157377.75,946457.3125,1032574.125,0,0,0,0,0,0,1132428.375,809297,1294010.5,647261.0625,1163176.5,921232.8125,20,"potential bp",0.887492604728672,null,1294010.5,"p535",0.9469902805459592]
[277.073032682086,745.306667751736,837757.5,943131.1875,768863.875,0,0,0,0,0,0,589516.4375,496795.0625,1034334.0625,649696.625,918332.75,1290947.875,20,"potential bp",0.869259564780031,null,1290947.875,"p536",0.9373444866724832]
[228.080677856587,745.718105740017,943075.8125,1281034.375,1163131.625,0,0,0,0,0,0,575934.75,584103.4375,784106.875,445971.5,1031272.125,1070368.5,20,"potential bp",0.925562592068842,null,1281034.375,"p537",0.9450220193100866]
[120.061584045653,742.014112684461,933561.1875,760161,854228.5625,0,0,0,0,0,0,914720.0625,525367.5,612583.8125,738532.3125,674311.0625,915304.5625,20,"fragment?",0.880079525171938,null,933561.1875,"p538",0.9678266803262164]
[157.093299940671,742.425564236111,588503.875,750263.4375,723307.5625,0,0,0,0,0,0,580817.375,498293.21875,746431.1875,574259.125,594972.8125,812466.5625,20,"minus h2o|C13 isotope #1",0.890297875246068,null,812466.5625,"p539",0.9771072004151359]
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[857.455531496073,222.577445136176,1389505,1497875.625,1517742.25,0,0,0,0,0,0,1017731.8125,1284235.875,611951.5,1796706.875,1578564,1908286.125,34,"potential bp",0.956528356872928,null,1908286.125,"p757",0.9896635399772702]
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[957.507826457462,220.6368882921,1083279.875,1019053.5,1235585.625,0,0,0,0,0,0,813724.4375,1346209.125,491073.6875,1713255.75,1512224.625,1673853.375,34,"potential bp",0.948988233377264,null,1713255.75,"p761",0.9568743764020035]
[600.552184813015,220.631110297309,1165989.375,1001982.5,1235913.125,0,0,0,0,0,0,1213332.875,982906.875,1259016.625,1392323,1643799.125,1047759.8125,34,"potential bp|C13 isotope #1",0.866877276223579,null,1643799.125,"p762",0.9034796048248521]
[663.449119822405,216.467132568359,1617916.5,1475307.625,1375411.625,72530.1328125,84268.6328125,69675.4140625,99943.671875,86416.0234375,93112.140625,402858.5,441390.75,228838.390625,563506.5,523957.625,735458.625,34,"potential bp|C13 isotope #1",0.931415884736482,null,1617916.5,"p763",0.8052269906087354]
[631.298809310733,219.669331868489,885392.625,791305.9375,858456.125,0,0,0,0,0,0,778895.6875,977536.75,607888.5625,1368946.25,1526574.875,1414115.5,34,"potential bp",0.941495079336485,null,1526574.875,"p764",0.9383653822706265]
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[729.496386966049,218.840333726671,1484906.25,1326927.875,1224120.25,0,0,0,0,0,0,893361.75,1105640.125,530831.4375,1122218.5,1034264.75,981832.8125,34,"potential bp",0.942862848546477,null,1484906.25,"p766",0.9656537966510347]
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[506.249806084784,223.813556247287,1341533.25,954428.0625,826227.3125,0,0,0,0,0,0,1026804.875,733643.5,1085564.25,561648.0625,632044.125,717238.5625,34,"fragment?|C13 isotope #1",0.932382449570743,null,1341533.25,"p769",0.8017415349435819]
[499.438725202698,220.367775811089,788912.5,915952.4375,965911.625,0,0,0,0,0,0,585559.8125,1026091.625,323739.65625,1253090.5,1164266.5,1307617,34,"fragment?",0.95024110710475,null,1307617,"p770",0.9646307627067707]
[643.574978347367,219.2618882921,1197397.625,1110587.875,937623,0,0,0,0,0,0,922494.75,899761.4375,1181341.5,974420.8125,1238931.5,1168958.625,34,"641.56+H2",0.945046128325383,null,1238931.5,"p771",0.9212678733712988]
[890.448669014634,219.394665188259,1222789.75,912198.9375,981983.1875,0,0,0,0,0,0,599326.1875,709102.3125,280447.9375,1022477.5,819251.6875,1003436.3125,34,"potential bp|C13 isotope #1",0.928253472892478,null,1222789.75,"p772",0.9823286626271459]
[797.558629378383,217.744888305664,940452.875,1046413.5,915875.125,0,0,0,0,0,0,591287,1195769.875,281386.0625,1002601.625,810672.4375,819666.625,34,"potential bp",0.93214817451783,null,1195769.875,"p773",0.9402931327937668]
[681.479413687793,217.137399291992,1141948.125,1190936.25,1078381.25,49630.99609375,64184.40234375,60239.953125,80497.5703125,74263.1015625,53979.0859375,320281.5,377356.625,262153.59375,534327.875,512480.875,610148.6875,34,"potential bp|C13 isotope #2",0.943560354919164,null,1190936.25,"p774",0.8537445530681886]
[601.528096699286,220.095776028103,1146296.75,1054439.375,1034348.1875,0,0,0,0,0,0,1082435.625,997030.8125,1187313.75,847257.625,1050752.25,987992.5,34,"599.51+H2",0.935775948348604,null,1187313.75,"p775",0.8892747293818628]
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[415.352901405841,223.121663411458,714569.25,932469.0625,924104.8125,0,0,0,0,0,0,573713,655437.25,392613.6875,1088215.125,1077299.75,1032328.5625,34,"fragment?|C13 isotope #1",0.942670338055435,null,1088215.125,"p778",0.9835772583087313]
[958.511007854665,220.498553805881,740449.9375,767044.5,741450.3125,0,0,0,0,0,0,570786.5625,633586,253184.515625,896120.375,858823.3125,1064327,34,"potential bp|C13 isotope #1",0.941313361633092,null,1064327,"p779",0.98675344052171]
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[347.245938064999,218.28988817003,979230.125,788442.4375,699720.125,0,0,0,0,0,0,93790.375,137084.234375,438528.59375,836436.8125,1047830.875,1033199.0625,34,"fragment?",0.93837361049463,null,1047830.875,"p781",0.904934126808474]
[558.504916659485,220.636666191948,697525.0625,549808,785572.5625,0,0,0,0,0,0,624791.4375,569461.5625,912112.5625,1019205.875,925962.8125,939567.75,34,"potential bp|C13 isotope #1",0.825811085358238,null,1019205.875,"p782",0.8931902019734701]
[696.474705857932,219.666998969184,879876,975996.1875,995880.25,0,0,0,0,0,0,817535.8125,873929.3125,335523,768866.5,910011.8125,671740.1875,34,"potential bp",0.914769063578548,null,995880.25,"p783",0.9547236654564092]
[616.547692062968,219.395109388563,719241.3125,843611.9375,667194.8125,0,0,0,0,0,0,713092.9375,712542.1875,818445.3125,712716.0625,987012.25,738086.75,34,"614.53+H2",0.90189010927403,null,987012.25,"p784",0.9103031839290087]
[628.583464563019,220.494222005208,713050.5625,465953.1875,524794.375,0,0,0,0,0,0,544538.5625,522183.375,615319,887501.4375,968858.8125,807129,34,"potential bp|C13 isotope #1",0.8256211698218,null,968858.8125,"p785",0.9152989888113392]
[587.512480369548,220.767332288953,893816.1875,811088.0625,788238.1875,0,0,0,0,0,0,812144.75,700453.8125,939503.875,593795.4375,917672.1875,670431.4375,34,"585.50+H2",0.923762791904038,null,939503.875,"p786",0.8741062714252387]
[858.458910618796,223.118777804904,817810.4375,712261.1875,750465.4375,0,0,0,0,0,0,579750.125,710357.0625,334996.78125,905461.125,921328.3125,859645.9375,34,"potential bp|C13 isotope #1",0.931065591950008,null,921328.3125,"p787",0.9876302111881553]
[873.450313028104,220.91933356391,659770.5625,802152,607687.5625,0,0,0,0,0,0,488238.28125,671159.3125,283140.8125,766357.125,798863.375,906612.5,34,"potential bp",0.919157427899085,null,906612.5,"p788",0.9834189144825713]
[714.507010385487,218.29711235894,716393.75,884056.25,729409.9375,0,0,0,0,0,0,652359.5,704868.125,523855.5,713913.6875,705792,772591.6875,34,"potential bp",0.888781712012034,null,884056.25,"p789",0.965847966621374]
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[503.400489023469,220.773996988932,590118.6875,542191.5625,531116.875,0,0,0,0,0,0,446092.9375,498113.46875,217875.03125,585938.1875,488772.90625,772861.125,34,"natural alkane chains",0.920185329685672,null,772861.125,"p794",0.9786601879360217]
[745.492083955697,220.224331325954,762919.8125,693286.1875,711276.6875,0,0,0,0,0,0,409093.25,432611.40625,257493.78125,510017.53125,557865.8125,506300.8125,34,"potential bp",0.947931126060615,null,762919.8125,"p795",0.9687000515623307]
[557.444856036878,221.877777099609,705560,747885.375,657226.625,0,0,0,0,0,0,518160.8125,649892.625,194001.171875,748134.75,570258.875,610999.375,34,"potential bp",0.907990752936759,null,748134.75,"p796",0.9723608896584306]
[646.474986213523,218.84588962131,694573.1875,612125.5,734216.875,0,0,0,0,0,0,508047.6875,630973.5,197040.546875,490813.09375,339186.03125,305343.03125,34,"potential bp",0.910016119348596,null,734216.875,"p797",0.8757691019248244]
[990.500856653121,218.434222751193,584533.625,514460.875,627670,0,0,0,0,0,0,343677.71875,552593.875,102583.3046875,728836,496124,726190.1875,34,"potential bp|C13 isotope #1",0.922603593386964,null,728836,"p798",0.9685587334609291]
[798.561849246377,218.002000596788,513220.71875,595159,556728.8125,0,0,0,0,0,0,346677.65625,728222.5625,158538.453125,511508.375,413020.28125,494454.5625,34,"potential bp|C13 isotope #1",0.90947781732501,null,728222.5625,"p799",0.9229259901629102]
[731.35116556439,216.637888590494,426089.25,466439.34375,392737.15625,0,0,0,0,0,0,392202.09375,456587.53125,302301.4375,638312.625,677631.625,702227.875,34,"potential bp",0.928020029314935,null,702227.875,"p800",0.952832508356514]
[641.427706196061,218.573667738172,609608.3125,431965.03125,429828.65625,0,0,0,0,0,0,518369.125,336150.96875,437569.46875,322871.6875,381291.125,356853.875,34,"potential bp",0.940347849461092,null,609608.3125,"p801",0.8657584141543279]
[632.302597779971,220.218444824218,304166.625,287642.59375,359285.5625,0,0,0,0,0,0,337627.40625,409841.3125,288146.78125,513643.96875,586223.125,501335.25,34,"potential bp|C13 isotope #1",0.885702373615499,null,586223.125,"p802",0.9216985975958616]
[358.225479842338,221.995712280273,382890.21875,419771.625,506361.1875,0,0,0,0,0,0,0,0,150724.9375,342543.40625,583183.25,484214.21875,34,"fragment?",0.843791420938112,null,583183.25,"p803",0.8664953545495196]
[487.29098334842797,220.643668280707,442820,420574.09375,351804.65625,0,0,0,0,0,0,293264.25,354763.625,573153.1875,314466.25,459741.40625,547753.9375,34,"fragment?",0.916448837104339,null,573153.1875,"p804",0.8583200708801182]
[599.513386645256,218.297334459092,356935.59375,446652.34375,571151.9375,0,0,0,0,0,0,372908.4375,400636.03125,401274.8125,350440.6875,482463.46875,421014.125,34,"601.53-H2",0.876166490597877,null,571151.9375,"p805",0.9248297557427225]
[762.604477712378,224.935775756835,542913.5625,417435.90625,564193.375,0,0,0,0,0,0,358877.09375,313552.28125,536798.5,493381.65625,526495.8125,391045.25,34,"potential bp|C13 isotope #1",0.86724786023828,null,564193.375,"p806",0.9031320071717898]
[452.254024509143,220.374889797634,434017.84375,437776.03125,527026.4375,0,0,0,0,0,0,280490.5,429553.0625,538836.9375,371177.71875,514153.71875,387489.53125,34,"fragment?",0.924497308783574,null,538836.9375,"p807",0.883794355326559]
[789.632062156633,225.187778049045,372275,318566.625,380505.65625,0,0,0,0,0,0,294199.6875,250662.109375,346705.8125,337738.75,531876,297253.375,34,"potential bp",0.820590917857466,null,531876,"p808",0.9133302776556238]
[644.578096193173,218.989888509114,438657.5625,453294.40625,434869.53125,0,0,0,0,0,0,442008.03125,368027.71875,531246,443364.28125,411316.40625,499030.09375,34,"641.56+H2|C13 isotope #1",0.86658317641817,null,531246,"p809",0.8971754176039938]
[625.50649215423,220.08811102973,503354.15625,515037.21875,511470.28125,0,0,0,0,0,0,303191.4375,438888.1875,110373.890625,502488.375,432097.65625,346684.21875,34,"potential bp",0.86541499428816,null,515037.21875,"p810",0.9648763921952723]
[678.464426337824,219.247999403211,274662.65625,277209.71875,494295.34375,0,0,0,0,0,0,198531.03125,274566.5,165730.0625,219952.890625,213250.390625,173980.53125,34,"potential bp",0.804373923878443,null,494295.34375,"p811",0.8626307482195815]
[299.254056464151,220.918443467881,374559.0625,482131.375,312408,0,0,0,0,0,0,328674.40625,240607.0625,332036.1875,296025.71875,423338.78125,385342.625,34,"fragment?|C13 isotope #1",0.820923140128732,null,482131.375,"p812",0.9322166756456014]
[647.478284011157,221.334665934244,435708,348560.71875,472858.625,0,0,0,0,0,0,246796.171875,313752.28125,69885.484375,248054.875,214213.921875,123082.9375,34,"potential bp|C13 isotope #1",0.807072183164043,null,472858.625,"p813",0.8482966798928749]
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[171.08953578295,579.577868652343,1678618.125,1744354.25,1792149.375,11601.181640625,12681.4404296875,13836.2509765625,30991.58203125,31559.833984375,22659.181640625,1709552.125,1644948,1825749.125,1578358.25,1736531.25,1563724.625,46,"fragment?",0.936189530413891,null,1825749.125,"p979",0.9980592851753995]
[282.103662962421,580.328993055555,1112425.875,1231311.375,1399167.375,0,0,0,0,0,0,1310988.625,910650.9375,1136618.125,952393.0625,1066588,1296794.875,46,"potential bp",0.923210036173864,null,1399167.375,"p980",0.9819622304700514]
[263.163076480656,575.241550021701,1329274.125,1275943.375,1310280.875,0,0,0,0,0,0,931126.5625,1048990.875,1370195.25,863865.375,963684.125,963880.75,46,"potential bp",0.945461063990123,null,1370195.25,"p981",0.9735049663865353]
[254.126526808312,576.213216145833,1141944.125,1267535.125,1172086.5,0,0,0,0,0,0,876040.5,872058.8125,1243516.75,1154747.875,1075726,1346743.25,46,"fragment?",0.92100548964225,null,1346743.25,"p982",0.9828400703095694]
[201.111431144394,580.890774197048,1172512.375,1129676.25,1160279.125,0,0,0,0,0,0,1079390.375,1034233,1218119.25,1307416.375,1021641.625,1140982.125,46,"fragment?",0.929531439675298,null,1307416.375,"p983",0.9932612692191138]
[377.190965075387,578.677327473958,868732.875,979462.125,955809.625,0,0,0,0,0,0,932699.4375,948015.1875,1083527.5,944122.125,1163920.875,959396.875,46,"potential bp",0.91684303195961,null,1163920.875,"p984",0.9928432886804527]
[227.090600900161,577.851555718315,743168.125,777145,754352.125,0,0,0,0,0,0,419170.96875,346342.8125,408994.21875,689898.3125,1106223.125,646654.75,46,"fragment?",0.937008688812838,null,1106223.125,"p985",0.8908677111739959]
[184.067825844111,579.089443630642,708092.6875,613619.6875,640716.375,0,0,0,0,0,0,883620.25,616523.3125,690817.1875,629744.4375,636956.6875,538302.6875,46,"fragment?|C13 isotope #1",0.939233320092793,null,883620.25,"p986",0.9726069615765243]
[311.122910314886,578.537116156684,749945,766451.875,878565.8125,0,0,0,0,0,0,699629.5,661618.5,714313.0625,640997.0625,759035.4375,571013.625,46,"potential bp",0.877486977487685,null,878565.8125,"p987",0.9893716516732227]
[276.097326325964,575.790778266059,692703.8125,714527,617104.875,0,0,0,0,0,0,379969.40625,295990.03125,276300.03125,548226.6875,632081.8125,474881.5,46,"potential bp",0.901664551963764,null,714527,"p988",0.9060106810103595]
[300.143387441068,579.782552083333,656003.125,600053.3125,626857.1875,0,0,0,0,0,0,455225,532038.9375,612998.6875,693115.9375,605749.875,600689.5625,46,"potential bp",0.845607603725222,null,693115.9375,"p989",0.9885323008219533]
[234.085227670965,581.994995117187,576674.9375,637645.625,604184.6875,0,0,0,0,0,0,532257.625,541594.375,545247.5,478063.90625,673719.3125,558426.4375,46,"fragment?",0.836369578585031,null,673719.3125,"p990",0.9898406432549058]
[162.088973520333,582.538214789496,536867.75,630489.9375,576321.9375,0,0,0,0,0,0,487767.8125,403519.4375,554028.625,424973.6875,559526.0625,539544.9375,46,"fragment?",0.842964002036085,null,630489.9375,"p991",0.9857190701788203]
[182.105654692135,581.565495808919,566775.125,534375.75,504046.25,0,0,0,28919.921875,14973.24609375,13802.9521484375,626650.625,500722.5625,582917.4375,414535.53125,498465.59375,463175.90625,46,"fragment?",0.879813926630124,null,626650.625,"p992",0.9798497929342043]
[191.061639530439,291.599798583984,{"v":64758504,"d":"6.48E+07"},{"v":55900416,"d":"5.59E+07"},{"v":42249364,"d":"4.22E+07"},0,0,0,27570.638671875,0,0,{"v":65568224,"d":"6.56E+07"},{"v":60408616,"d":"6.04E+07"},{"v":60052036,"d":"6.01E+07"},{"v":41575912,"d":"4.16E+07"},{"v":42144372,"d":"4.21E+07"},{"v":34924188,"d":"3.49E+07"},47,"bp",0.890861839553462,1,65568224,"p993",1,"191:100_143:16_230:13_173:10_149:10_260:10_848:8_192:7_849:7_113:6_848:6_239:6"]
[143.058338280298,294.765693077674,{"v":10716780,"d":"1.07E+07"},9770128,7201297.5,6548.56103515625,0,0,86579.59375,80036.4375,72546.1484375,8843706,9581262,8721931,6077759,6963814,5985666,47,"fragment?",0.885996234664353,null,10716780,"p994",0.9909798981687816]
[230.126701884346,291.262556287977,6015247.5,6084650.5,5039335,0,0,0,0,0,0,8684967,8486427,8756210,4551464.5,4662103.5,4783235.5,47,"232.14-H2",0.936937960378228,null,8756210,"p995",0.974404071853637]
[173.051176220459,292.374111599392,6541058,5532100.5,3884636.25,0,0,0,0,0,0,5676551.5,5673163,5653103,3798106.5,3937095.25,3501493.5,47,"minus h2o",0.897330524907471,null,6541058,"p996",0.9969858556778154]
[149.051118607898,293.411081949869,6158011,5884348,4430703.5,0,0,0,107036.7890625,67715.375,63844.30859375,5927906,6505915,6499292.5,4046578.75,4496477.5,4067980.5,47,"+/-COCH2",0.904724614846636,null,6505915,"p997",0.9936995639720747]
[260.137131407414,291.812001546223,4960476,4898235.5,4383414,0,0,0,0,0,0,5820333,5931061,6478281,3891184.75,4188301.25,4838060.5,47,"potential bp",0.899064297729659,null,6478281,"p998",0.9753201045239203]
[848.461142071069,292.93655734592,2589254,3605090.5,2759844,0,0,0,0,0,0,4815304,5318817,5572252.5,2177485.25,3268072.75,2959783,47,"potential bp",0.870380067133469,null,5572252.5,"p999",0.9329754933233599]
[192.065071346004,292.086334228515,4415792,4139229,2869300.25,0,0,0,0,0,0,4719001.5,4013677.5,4281967.5,3050325.75,3507211.75,2481264.75,47,"bp|C13 isotope #1",0.879991446840614,null,4719001.5,"p1000",0.9960676918534971]
[848.795268346564,292.93655734592,2471605.75,2400919.25,1885208.625,0,0,0,0,0,0,3875376.75,4396386,4537473.5,2188008.25,2294890.25,2808793.25,47,"potential bp",0.890537413849358,null,4537473.5,"p1001",0.9323294283132149]
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[848.12669920463,293.07378133138,1762849.625,2007179.625,1786764.5,0,0,0,0,0,0,3509810.5,3171793,3747100.5,1748791.25,2442933.25,2614544,47,"potential bp",0.868252573682006,null,3747100.5,"p1003",0.9185704683761157]
[239.126968633136,291.744903564453,2490392,2499972,2268058.5,0,0,0,0,0,7846.00927734375,3369284.75,2857173.5,3698447.25,1699455.5,2080743.75,2331960,47,"potential bp",0.853436593140614,null,3698447.25,"p1004",0.9691079963104955]
[145.056179268538,292.092664930555,3457826.5,3299195,2539251.75,0,0,0,0,0,0,3335308.25,3130096.5,3561685,2205603.75,2519936.75,2240341.75,47,"formic acid",0.872835954379173,null,3561685,"p1005",0.9937352464142077]
[195.089713546381,294.34677358774,1550393.625,1335410.375,1368384.5,0,5918.34130859375,0,33931.65234375,23357.90625,22262.34765625,1489897.875,2063383.875,2830166,1789716.75,1935544,1499551.5,47,"potential bp",0.973785951831383,null,2830166,"p1006",0.9047257441840423]
[212.116154388416,290.55600229899,2178595,2173382.25,2490784.75,0,0,0,11993.3896484375,9889.67578125,8988.9228515625,2137938.5,2056498.125,2702647.5,1697706.375,2074232.25,1927506.5,47,"potential bp",0.883015954161982,null,2702647.5,"p1007",0.9520329817012962]
[193.057540784056,291.812001546223,2554387,2512755.5,1936701.875,0,0,0,0,0,0,2651079.5,2401027.5,2700619.25,1841855,2026523.25,1573344.125,47,"halogen (F) exchange (hydroxy)",0.860960968714105,null,2700619.25,"p1008",0.9946689385825981]
[232.142334664859,296.038553873697,1909533.375,1787551.375,1882021.875,0,0,0,0,0,0,2585876.5,1800029.875,2357159.75,1670036.5,1650224.5,1784432.375,47,"230.13+H2",0.961923150239626,null,2585876.5,"p1009",0.9686212973511716]
[849.129303673565,293.211225721571,1323400.75,1389608,1178498.875,0,0,0,0,0,0,2360935,2572552.5,2542909.75,726844.625,1267406,1692217,47,"potential bp|C13 isotope #1",0.861299327026657,null,2572552.5,"p1010",0.9111144137659603]
[187.120922819815,292.468931070963,1942276.375,1467888.125,1835474.625,96284.8984375,112003.6640625,119258.8515625,129507.8125,136154.8125,130582.921875,794356.75,1135028.25,1899968.125,1512147.875,1855161.5,1146939.125,47,"fragment?",0.812427193638613,null,1942276.375,"p1011",0.851664721531833]
[103.04555920515,292.236891004774,1780920.875,1854410.875,1234418.5,0,0,0,0,0,0,1825780.75,1611114.375,1659274,1015134.4375,1048723.25,1028664.6875,47,"fragment?",0.895135518323198,null,1854410.875,"p1012",0.9920786010961201]
[246.121536703822,292.928334554036,1310714.625,1416247.25,1024686.9375,0,0,0,0,0,0,1408949.375,899032.1875,1103296.5,892432.25,1319142.375,1591200.625,47,"potential bp",0.941841394842929,null,1591200.625,"p1013",0.9027843431464166]
[241.106172781221,294.727779812282,1577094.375,1398453,1127415.75,0,0,0,0,0,0,813862.25,384440.21875,494307.625,778553.125,733502.625,1064293,47,"potential bp",0.949351271271648,null,1577094.375,"p1014",0.7989832505065185]
[849.46314416401,293.065894232855,664573.4375,523655.1875,508701.3125,0,0,0,0,0,0,804828.3125,936252.5625,1202217,528722.5625,471194.34375,729060.5625,47,"potential bp|C13 isotope #1",0.810140333988682,null,1202217,"p1015",0.9193375836105891]
[384.30981660595,292.641777886284,879646.375,1102874.25,912656.625,0,0,0,0,0,0,1200819.625,1169377.875,1120969.375,753299.1875,894519.125,871409.1875,47,"potential bp",0.855977318996887,null,1200819.625,"p1016",0.9749537233317622]
[166.074348532874,296.210166931152,1082290.875,1105384,1133920.125,0,0,0,169143.46875,131196.46875,93233.640625,489794.3125,722893.5625,1027078.375,987438.6875,795718.0625,583350.875,47,"fragment?",0.934669019710461,null,1133920.125,"p1017",0.865750412179815]
[71.0734422431312,295.434735107421,805735.5625,677735.6875,864121,30935.359375,34387.31640625,70923.65625,52564.17578125,47256.26171875,56308.21484375,1124913.75,735230.3125,880009.4375,543281.5625,782252.5625,736521.5625,47,"fragment?",0.804238947400362,null,1124913.75,"p1018",0.9508178688032854]
[231.130001577227,291.262444390191,604665.75,681233.25,551188.5,0,0,0,0,0,0,877988.75,822100.25,1102128.25,534987.0625,578131.875,516006.28125,47,"232.14-H2|C13 isotope #1",0.927725483199849,null,1102128.25,"p1019",0.9590568659659131]
[271.153068650223,291.812001546223,941384,843487.8125,798857.9375,0,0,0,0,0,0,1096571,913046.8125,1014874.625,687053.9375,682616.6875,671706.5625,47,"potential bp",0.834631390550456,null,1096571,"p1020",0.9917081768855748]
[248.083289969887,293.778445773654,1056422.25,514311.90625,512058.34375,0,0,0,0,0,0,864043.0625,688072.125,743655.125,425983.40625,431587.125,730025.8125,47,"glycine (-H2O)",0.906009329635621,null,1056422.25,"p1021",0.945952918693095]
[194.105691871943,290.707331339518,443594.21875,329689.125,384276.125,0,0,0,26095.791015625,26610.828125,12044.3486328125,279264.28125,700938.125,997642.9375,263913.78125,250565.515625,173334.09375,47,"potential bp",0.846885571329265,null,997642.9375,"p1022",0.8020907960219772]
[328.272722370041,294.035892062717,936557.25,913678.9375,750519.1875,0,0,0,0,0,0,483890.21875,583412,633958.3125,606756.8125,680737.0625,743329.1875,47,"potential bp",0.896876344069136,null,936557.25,"p1023",0.8992206111858515]
[261.140460365522,291.949334038628,649504.875,848129.5,685903.625,0,0,0,0,0,0,717486.4375,558286.4375,799813.625,557959.9375,566375.75,488995.34375,47,"potential bp|C13 isotope #1",0.860788286379904,null,848129.5,"p1024",0.9610871010055021]
[218.105575648848,294.344445122612,589573.5,632892.4375,514254.40625,0,0,0,0,0,0,628582,709723.5,843399.875,568981.0625,559860.4375,553232.8125,47,"potential bp",0.855762041448362,null,843399.875,"p1025",0.9664195911155488]
[326.147797269036,291.125444200303,594322.375,592456.25,552087.375,0,0,0,0,0,0,520405.71875,811068.125,780907.5625,444548.65625,453434.78125,466182.65625,47,"potential bp",0.852699167257103,null,811068.125,"p1026",0.9607032439420674]
[668.570316127514,293.752336290147,505301.4375,634151.375,522660.84375,0,0,0,0,0,0,312722.0625,508974.9375,344724,764522.875,695338.3125,804425.625,47,"potential bp",0.936568121142269,null,804425.625,"p1027",0.7551835046234421]
[243.129957250594,291.812001546223,693967.0625,760206.125,748571.625,0,0,0,0,0,0,522211.03125,526786.8125,644630,379650.09375,587651.25,672909.625,47,"potential bp",0.814898513500513,null,760206.125,"p1028",0.9103622115084548]
[246.136676196399,289.004886203342,503540.1875,460689.21875,421993.03125,0,0,0,0,0,0,755823.9375,449056.53125,441424.75,359553.4375,387925.84375,380170.78125,47,"potential bp",0.869281474326345,null,755823.9375,"p1029",0.9655693069556114]
[132.024543091943,293.57739868164,735763.4375,593721.9375,330750.09375,0,0,0,9019.9541015625,0,0,553792.25,454044.1875,637556.1875,404384.75,535049.5625,394767.28125,47,"fragment?",0.870778927852325,null,735763.4375,"p1030",0.9691944613002907]
[299.148259468719,292.086446126302,592403.875,555426.375,643974.4375,0,0,0,0,0,0,433009.5625,221644.609375,401746.65625,370720.90625,516115.53125,486940,47,"potential bp",0.882019645106582,null,643974.4375,"p1031",0.8511365686683234]
[349.19802408829,289.570000542534,242949.84375,288683.5625,240384.09375,0,0,0,0,0,0,638270.875,556449.375,463348.1875,284016.125,261170.171875,311975.28125,47,"potential bp",0.877058561399211,null,638270.875,"p1032",0.9080808742173271]
[144.061663552295,292.374223497178,616540.8125,615262.5625,555576.625,0,0,0,0,0,0,465679.90625,478377.875,606105.1875,417549.6875,447164.9375,381459.6875,47,"fragment?|C13 isotope #1",0.921807777747742,null,616540.8125,"p1033",0.9647192741870009]
[217.131521592101,286.161401367187,559645.1875,583477.375,478125.71875,60626.609375,80579.8515625,68582.0625,107495.4375,111644.4921875,114265.796875,615063.75,460656.90625,444581.09375,392783.96875,436939.78125,319089.75,47,"potential bp",0.960467987783821,null,615063.75,"p1034",0.973140121171111]
[200.116193035268,290.989418029785,556285.9375,479823.5625,462113.78125,0,0,0,12467.5947265625,12329.490234375,22575.064453125,314832.5625,319214.625,468253.40625,313192.5,425515.84375,436795.03125,47,"198.10+H2",0.853613194988003,null,556285.9375,"p1035",0.9102816497199205]
[282.119234182706,296.130218505859,369114.9375,309842.8125,281796.53125,0,0,0,0,0,0,555590.625,509552.40625,398626.3125,241598.03125,187245.390625,254622.1875,47,"potential bp",0.880731585730666,null,555590.625,"p1036",0.9599765033306096]
[184.121264935941,293.202532958984,518044.75,458247.03125,448579.84375,85669.2578125,94645.5390625,79908.25,45803.296875,70458.8984375,57135.6953125,320426.53125,316635.875,456973.84375,329939.21875,446486.625,399586.09375,47,"fragment?",0.887633553829126,null,518044.75,"p1037",0.9044933941572831]
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[244.105817249815,502.553666856553,1777291.875,1677082.625,1504965.75,0,0,0,0,0,0,1092918.625,976743.625,1493659.125,1403331.75,1664680.5,2044377,53,"potential bp",0.978657511283728,null,2044377,"p1137",0.9836798814458848]
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[250.129282854681,499.613891601562,712774.625,590271.8125,549658.4375,0,0,0,0,0,0,367049.3125,288708.625,396634.875,416907.71875,478589.6875,417604.78125,53,"potential bp|N15 isotope #1",0.950993066740403,null,712774.625,"p1150",0.9866294131850623]
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[254.12646398116,496.913560655381,398362.8125,502253.3125,463189.875,0,0,0,0,0,0,328020.6875,419499.84375,484789.1875,282257.25,363858.46875,456388.1875,53,"potential bp",0.900251677176286,null,502253.3125,"p1161",0.9443239875895515]
[461.256673058893,495.922336154513,471548.125,469275.8125,413185.65625,0,0,0,0,0,0,303437.03125,224022.5,460225.25,446577.4375,402251.3125,378457.40625,53,"potential bp|C13 isotope #1",0.920740867969573,null,471548.125,"p1162",0.9837065928111409]
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[126.051043536178,495.501556396484,232810.96875,281847.875,298657.0625,0,0,0,0,0,0,145299.921875,163231.28125,211622.234375,150887.328125,260022.578125,296111.3125,53,"fragment?|C13 isotope #1",0.879327606524534,null,298657.0625,"p1175",0.9682616345149423]
[206.07268625228,497.607442220052,285159.65625,277951.40625,223224.046875,0,0,0,0,0,0,210586.296875,182699.0625,213709.703125,224481.1875,278222.71875,250737.53125,53,"fragment?",0.865595719465505,null,285159.65625,"p1176",0.9885456977298848]
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[245.109217620645,503.952996148003,187574.46875,210968.875,224013.34375,0,0,0,0,0,0,139920.84375,152060.953125,187300.40625,148795.328125,194870.4375,241937.90625,53,"potential bp|C13 isotope #1",0.886172409309659,null,241937.90625,"p1179",0.9737352123059553]
[442.167406903129,497.216115315755,172837.34375,218384.671875,228799.203125,0,0,0,0,0,0,158262.171875,152944.875,234201.359375,120093.0078125,165711.1875,235208.125,53,"potential bp",0.817552725214346,null,235208.125,"p1180",0.9401679205671785]
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[118.057237964304,497.711166381835,159345.921875,170930.171875,144356.359375,0,0,0,0,0,0,0,0,0,157985.609375,180710.453125,210694.625,53,"fragment?|C13 isotope #1",0.909555506106187,null,210694.625,"p1182",0.8118397319975406]
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[232.1058570413,493.774780273437,{"v":37580244,"d":"3.76E+07"},{"v":38387492,"d":"3.84E+07"},{"v":36180688,"d":"3.62E+07"},0,0,0,0,0,0,{"v":28428948,"d":"2.84E+07"},{"v":23279758,"d":"2.33E+07"},{"v":32768152,"d":"3.28E+07"},{"v":35051776,"d":"3.51E+07"},{"v":36137452,"d":"3.61E+07"},{"v":39405836,"d":"3.94E+07"},55,"bp",0.989914844420399,1,39405836,"p1184",0.9999999999999998,"232:100_216:51_244:12_233:11_218:8"]
[216.1110458829,490.349890814887,{"v":19333988,"d":"1.93E+07"},{"v":18047692,"d":"1.80E+07"},{"v":18232170,"d":"1.82E+07"},0,0,0,0,0,0,{"v":15355324,"d":"1.54E+07"},{"v":13126460,"d":"1.31E+07"},{"v":17648770,"d":"1.76E+07"},{"v":18372440,"d":"1.84E+07"},{"v":20055232,"d":"2.01E+07"},{"v":18987174,"d":"1.90E+07"},55,"218.13-H2",0.99233004610116,null,20055232,"p1185",0.9959920264563404]
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[233.109179450243,493.773776584201,3761477.25,4178937.25,3563920.75,0,0,0,0,0,0,2826843.75,2519294.25,3227914,3399698.25,3395653,3626492.25,55,"bp|C13 isotope #1",0.98388341040588,null,4178937.25,"p1187",0.996478275270605]
[218.126659576478,494.729104614257,2842559.25,3181045.5,3040147.75,0,0,0,0,0,9888.0859375,2165197,1775169.875,2704162.75,2394896.25,2565142.25,2960266.75,55,"216.11+H2",0.988692771314132,null,3181045.5,"p1188",0.9943656378639343]
[335.169082723582,491.502224392361,1198920.5,1087919.75,1117342,0,0,0,0,0,0,836516.25,1208927,2122829.5,984729.3125,1081657.625,1312004.75,55,"potential bp",0.957156814280009,null,2122829.5,"p1189",0.8907260978711015]
[217.114328387905,489.339338514539,1647857.75,1735976,1889492.5,0,0,0,0,0,0,1440990,1300990.75,1855408,1585378.875,1881916.375,2122091.25,55,"215.10+H2",0.981300893346194,null,2122091.25,"p1190",0.9902777561549464]
[233.07758411836,490.930450439453,2094587.875,1936771.125,1896378.25,0,0,0,0,0,0,1625931.75,1741717.25,1507628.875,1958784.375,1784430.75,1609719.875,55,"potential bp",0.977898259459717,null,2094587.875,"p1191",0.9754822330250545]
[215.098702595486,493.186784532335,1932362.625,2026930,1906351.75,0,0,0,0,0,0,1493312.375,1146127,1531593.125,1678379.625,1844572.125,2051511.125,55,"217.11-H2",0.981849408684356,null,2051511.125,"p1192",0.9980367358958614]
[238.077474370937,493.765889485677,1122565.875,1350269.75,1277582.25,0,0,0,0,0,0,1015375.0625,1110317,1288041.375,1013792.5,1005441,1195230.125,55,"potential bp",0.981871233126381,null,1350269.75,"p1193",0.973751357985432]
[486.193727974864,492.683003743489,966341.5,1139165.375,1096721.625,0,0,0,0,0,0,886511.5,618451.375,940290.875,936728.9375,1136970.875,1101089.5,55,"potential bp",0.971623482415593,null,1139165.375,"p1194",0.9944830348083349]
[155.058240161744,490.781003316243,1090019.5,939348.3125,902373.8125,0,0,0,10756.5908203125,11884.3154296875,7482.86669921875,949751.6875,874943.375,1096160,850430.1875,895131.375,965345.75,55,"fragment?",0.971860210199864,null,1096160,"p1195",0.972531197253648]
[266.069922623477,495.49478149414,951418.4375,820216.8125,809057.875,0,0,0,0,0,0,547605.9375,444729.84375,466175.65625,735609.8125,799931.4375,751224.375,55,"potential bp",0.96141987801685,null,951418.4375,"p1196",0.9777682034276793]
[208.096080674052,492.515603637695,599654.75,622928.4375,793659.6875,0,0,0,13371.130859375,0,0,526704.375,432424.46875,376357.59375,470868,396204.96875,468224.1875,55,"fragment?",0.954372879863419,null,793659.6875,"p1197",0.9368438767943429]
[218.072746237996,493.903669569227,583637,606899.8125,765006.75,0,0,0,0,0,0,525922.375,551085.1875,611805.25,615474,723221.625,707266.125,55,"fragment?",0.962525126741489,null,765006.75,"p1198",0.9829191883044437]
[231.15831393124,490.755225287543,362742.1875,480891,370474.875,0,0,0,0,0,0,271606.875,536032.5625,617411.75,270385.40625,384667.5,371010.15625,55,"fragment?",0.925863207450237,null,617411.75,"p1199",0.8755160582576383]
[209.052427825917,498.17488945855,175524.484375,341672.125,413288.75,0,0,0,0,0,0,614142.8125,609058.0625,488322.15625,393888.1875,421211.65625,552520.1875,55,"fragment?",0.882465984833984,null,614142.8125,"p1200",0.8222598509749399]
[245.091493969954,489.616336398654,471655.65625,461703.3125,503401.3125,0,0,0,0,0,0,388581,348786.90625,383814.03125,429113.65625,520377.21875,499721.96875,55,"potential bp|C13 isotope #1",0.88536828746434,null,520377.21875,"p1201",0.9929830952092686]
[240.054528545065,495.17877875434,369336.46875,340478.75,505629.0625,0,0,0,0,0,0,277370.15625,243661.90625,269634.15625,342580.25,310583.875,304718.46875,55,"potential bp",0.89158188339862,null,505629.0625,"p1202",0.9590820779729633]
[209.035892263494,489.681559244791,417973.5,458706.96875,403919.625,0,0,0,0,0,0,297732.25,276925,370509.46875,377470.0625,343189.84375,289873.6875,55,"fragment?",0.876216250709172,null,458706.96875,"p1203",0.9769549096263191]
[439.24308174973,492.791781955295,260273.96875,347107.3125,427307.28125,0,0,0,0,0,0,100719.59375,102590.2890625,146006.65625,238038.640625,267839.21875,232315.140625,55,"potential bp",0.81052457694333,null,427307.28125,"p1204",0.895611649442633]
[472.235410667487,493.324561225043,382655,401853,376866.125,0,0,0,0,0,0,290730.78125,213476.40625,260118.796875,329978.53125,285435.65625,319392.1875,55,"potential bp",0.896692039805956,null,401853,"p1205",0.9843764415119359]
[307.164412594467,492.650115966796,358863.90625,373334.125,363287.65625,0,0,0,0,0,0,48004.515625,53949.15625,138852.078125,290558.03125,333593.90625,269374.1875,55,"potential bp",0.900945755749792,null,373334.125,"p1206",0.8842207031642174]
[324.141156959038,488.260002983941,295416.53125,354518.71875,323356.0625,0,0,0,0,0,0,177561.375,129961.7421875,270442.40625,295783.65625,308525.5625,297106.90625,55,"potential bp",0.856950291074142,null,354518.71875,"p1207",0.9839287431347338]
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[215.860581016608,844.779005262586,273636.78125,716172,825374.4375,0,0,0,0,0,0,646856.3125,453547.03125,672721.125,647320.875,794425.9375,212656.5625,70,"potential bp",0.992553045529021,null,825374.4375,"p1357",0.975694893400455]
[233.83258269138,846.380221896701,77247.921875,541557.9375,790713.1875,0,0,0,0,0,0,551128.75,163897.34375,597184.1875,535803.3125,625117.0625,31930.9609375,70,"potential bp",0.980752378858215,null,790713.1875,"p1358",0.9967313753451121]
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[259.850245447073,841.071668836805,161247.90625,412424.21875,454110.03125,0,0,0,0,0,0,390708.25,259005.171875,383470.5,400483.5625,413091.40625,126702.0703125,70,"potential bp",0.983861748300624,null,454110.03125,"p1364",0.9725310323646353]
[179.864240253143,843.107774522569,67544.0859375,353262,433309.125,0,0,0,0,0,0,318557.84375,132117.078125,335747.21875,305037.28125,383849.1875,18358.29296875,70,"potential bp",0.962795311605295,null,433309.125,"p1365",0.9986618528541211]
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[244.107597248145,840.095210484096,170480.59375,349604.125,428990.15625,7262.3564453125,0,8637.19921875,19514.048828125,10501.896484375,10025.1044921875,300757.1875,111325.125,183801.40625,270726.6875,342445.46875,140596.109375,70,"potential bp",0.926197230367923,null,428990.15625,"p1367",0.9356843672902895]
[413.736539632146,843.463500976562,19654.87890625,248085.40625,383511.34375,0,0,0,0,0,0,224532.78125,72958.0546875,227492.734375,234908.8125,298315.53125,0,70,"potential bp",0.94848136310989,null,383511.34375,"p1368",0.99002448193349]
[237.868336471858,843.491658528645,50275.91015625,270310.59375,360824.1875,0,0,0,0,0,0,270832.34375,114645.1015625,264090.90625,248581.359375,269699.03125,19543.546875,70,"potential bp",0.974201221370459,null,360824.1875,"p1369",0.9984812086747056]
[139.910273425706,846.83955891927,65123.0625,245680.46875,327622.59375,0,0,0,0,0,0,233010.828125,129048.796875,245787.265625,243174.5,285039.40625,46988.140625,70,"fragment?",0.968189693985661,null,327622.59375,"p1370",0.9941797937613908]
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[250.104053201228,725.80322265625,1615875.625,2370823,2154560.75,0,0,0,0,0,0,1791492.75,1636418.375,2336936.5,2240083,2627116.5,1354733.25,83,"potential bp",0.941193512789538,null,2627116.5,"p1481",0.9456764867971034]
[225.119261783228,727.86589219835,1625816.625,1811421,1765944,0,0,0,0,0,0,1679500.125,1441166.5,1449601.125,1788005.375,1781927.5,1920219.25,83,"potential bp|C13 isotope #1",0.924841163563599,null,1920219.25,"p1482",0.9962725622296977]
[278.122417015984,723.882107204861,1162548.875,1618381.625,1453943.75,0,0,0,0,0,0,255044.265625,296137.875,363145.625,639103.375,812921.8125,960555.5625,83,"potential bp",0.874812168032084,null,1618381.625,"p1483",0.7853436451289366]
[163.048017854815,726.078219943576,994264.5,1533551.25,1211009.25,0,0,0,0,0,0,991267.5625,998996.5625,873935.1875,915386.3125,870197.9375,1608447.875,83,"potential bp",0.907934150098609,null,1608447.875,"p1484",0.9536498198959847]
[156.072942860856,724.567660861545,972533.625,1073123.75,1117807.125,0,0,0,0,0,0,553259.4375,465555.125,587917,963210.1875,1473628,1056558.125,83,"2M+ACN+H|C13 isotope #1",0.91616123099282,null,1473628,"p1485",0.9020740578051621]
[111.043245518363,728.98379720052,1009495.625,985800.6875,738808.9375,11473.9365234375,13415.9716796875,14838.8603515625,46410.53515625,71096.796875,54228.28515625,655206.125,612165.9375,770127.75,803791.1875,754651.8125,829039.125,83,"fragment?",0.874844400749434,null,1009495.625,"p1486",0.9774993216489124]
[243.15815533807,726.900221082899,845584.6875,582882.5,998267,0,0,0,0,0,0,318733.875,242125.453125,204711.15625,627743.75,769356.75,783356.1875,83,"potential bp",0.889070802183838,null,998267,"p1487",0.8468692798000609]
[109.064039204882,724.310755411783,680500.8125,982133.9375,847081.375,0,10466.044921875,0,0,12562.5859375,25034.3984375,465571.96875,337360.28125,470385.53125,753707.6875,886442.875,772502.75,83,"fragment?",0.909375378053219,null,982133.9375,"p1488",0.924852963621805]
[115.046284297763,726.216111924913,882902.875,802812.3125,803510.375,0,0,0,0,0,0,758057.4375,672361.5,885821.875,927645.0625,734370,870490.4375,83,"bp|C13 isotope #1",0.896234737365883,null,927645.0625,"p1489",0.9924043755163683]
[203.127146270915,726.901441786024,688834.5625,694290.75,610047.3125,0,0,0,0,0,0,547910.0625,555575.1875,755442.75,664604.3125,790005.625,614113.9375,83,"potential bp",0.857491762136026,null,790005.625,"p1490",0.9789169729284583]
[303.154069567807,727.039340549045,653049.4375,700691.5,568866.5,0,0,0,0,0,0,473107.1875,446902,510771.21875,446871.65625,576309.875,743483.0625,83,"potential bp",0.843009847820251,null,743483.0625,"p1491",0.9746397807535128]
[145.110307995674,279.963671875,{"v":14862155,"d":"1.49E+07"},{"v":11780414,"d":"1.18E+07"},{"v":14872345,"d":"1.49E+07"},15431.7470703125,9279.3818359375,7029.48974609375,126100.9296875,62252.60546875,46719.98046875,8649423,7708973,{"v":18929532,"d":"1.89E+07"},{"v":16653712,"d":"1.67E+07"},{"v":20024850,"d":"2.00E+07"},{"v":14795676,"d":"1.48E+07"},84,"bp",0.968368788306632,1,20024850,"p1492",1,"145:100_244:72_179:53_205:50_531:37_207:37_256:25_141:23_651:21_210:16_278:15_301:14_532:11_673:10_657:10_266:9_245:9_221:6_315:6_295:6_180:6"]
[244.142256265632,285.259111192491,{"v":12292792,"d":"1.23E+07"},{"v":12848814,"d":"1.28E+07"},{"v":11624291,"d":"1.16E+07"},0,0,0,0,0,0,{"v":10853037,"d":"1.09E+07"},9906641,{"v":14363772,"d":"1.44E+07"},9711912,{"v":10702199,"d":"1.07E+07"},{"v":10971898,"d":"1.10E+07"},84,"potential bp",0.964018818988497,null,14363772,"p1493",0.9215024108622245]
[179.094660612651,276.263468424479,6669036,5703696.5,6540078,16763.54296875,19730.884765625,19162.5546875,40396.86328125,33277.234375,33151.3046875,4267525,5864681,{"v":10691645,"d":"1.07E+07"},7746583.5,9106335,6447171.5,84,"potential bp",0.970527595204384,null,10691645,"p1494",0.9792121408525357]
[205.077397535745,283.182776557074,{"v":10016519,"d":"1.00E+07"},7332677.5,7807423,0,0,0,0,0,0,4448889,6357211,8010775.5,6742837,6824025,7008708.5,84,"potential bp",0.928071774804693,null,10016519,"p1495",0.9288457074998504]
[531.283553395353,279.57044813368,4124466,3641888.25,2973168.75,0,0,0,0,0,0,4633745,2837743.25,7482930,1980014.125,3261875,5183678,84,"potential bp",0.95525022543007,null,7482930,"p1496",0.8295180832479996]
[207.089643584724,283.202908602627,7381188.5,5788299.5,4837094.5,0,0,0,11531.4619140625,0,11660.3271484375,4014950.5,6133804.5,5635088,5173267,5627045.5,4980500.5,84,"potential bp",0.940148680711101,null,7381188.5,"p1497",0.9002944469762341]
[256.142115227805,284.10239868164,4341582,4679023.5,3787998,20237.466796875,27832.73828125,19885.955078125,13377.4296875,27066.83984375,17896.466796875,3299289.75,2873310,4986998.5,3153147.25,3716992.5,3689905,84,"potential bp",0.960692963669315,null,4986998.5,"p1498",0.9286684379178559]
[141.079055047044,283.838734944661,3509756.75,3527661,2692803.75,12825.24609375,7714.900390625,18527.08984375,63116.1328125,52062.10546875,58053.578125,2619075,2819052.25,2777294.5,2507883.75,4585828.5,2974070.75,84,"fragment?",0.967460324043936,null,4585828.5,"p1499",0.9208532204782354]
[651.395223735542,279.956290108817,3398495,2918505,4272981,0,0,0,0,0,0,0,0,109005.6640625,3988959,3901412.75,3300838.25,84,"potential bp",0.963668577566838,null,4272981,"p1500",0.7619434539608378]
[210.136853757127,284.756181196732,2651832,2061562,3215666,0,0,0,0,9528.98046875,10448.5712890625,85102.09375,286822.28125,289408.15625,2683349.75,2707008.75,1663672.75,84,"potential bp",0.954527967210546,null,3215666,"p1501",0.7770173568273342]
[278.126497159505,280.978888617621,3059910,2444473.75,2121709.5,0,0,0,0,0,0,2370042.5,1972107.625,2717989.25,2045754.5,2374415.5,2697789.5,84,"potential bp",0.949335870821188,null,3059910,"p1502",0.9202934375295372]
[301.200143447032,282.493777804904,2380189.5,2534138,2306294.25,0,0,0,0,0,0,2319042,2039202.125,2815326,1871861.25,1964036.125,1987779,84,"potential bp",0.962391538942351,null,2815326,"p1503",0.8985383847871723]
[532.286862227671,279.987226698133,1223110.25,1419877.375,1055047.375,0,0,0,0,0,0,1525248,956458.25,2197428.25,802254.25,1076562.625,1681278.625,84,"potential bp|C13 isotope #1",0.945868185076061,null,2197428.25,"p1504",0.8519356623261035]
[673.37717941223,279.498174031575,1680959.625,1178169.5,1824643.875,0,0,0,0,0,0,0,0,0,2071536.375,2073646.875,1546681,84,"potential bp",0.949336022801301,null,2073646.875,"p1505",0.7651247350855291]
[657.39336203766,282.357221815321,1385521.375,1567847.625,1446171.625,0,0,0,0,0,0,1356299,1456015.75,2033465,1090203.25,1360593.25,1662664.75,84,"potential bp",0.964758366289328,null,2033465,"p1506",0.9037009616093274]
[266.124315428762,284.291334364149,1135006.75,1004684.5,799159.4375,0,0,0,0,0,0,1296521.25,1512334.625,1833753.625,818669.6875,897686.0625,848265.9375,84,"potential bp",0.894700481756553,null,1833753.625,"p1507",0.7939300957432031]
[245.145593335842,284.984222412109,1485567.125,1394562.25,1417696.375,0,0,0,0,0,0,1506800.75,1141251.25,1808956.125,1092989.875,1392399.25,1214033.75,84,"potential bp|C13 isotope #1",0.945280489659653,null,1808956.125,"p1508",0.9179503092816258]
[221.105250518525,284.429551866319,878849.3125,851432.8125,1289914.125,0,0,0,0,0,0,270783.875,327087.375,997515.875,849355.625,804977.75,679689.8125,84,"potential bp",0.921040922722579,null,1289914.125,"p1509",0.9243127995026942]
[315.179362744429,282.080895317925,900446.5625,968592.25,1064819.375,0,0,0,0,0,0,955800.125,650581.6875,1190814,709595.3125,966991.875,859810.75,84,"potential bp",0.939183046248774,null,1190814,"p1510",0.9302492645740419]
[295.152081373421,285.819227430555,729591.875,729404.4375,627590.5,0,0,0,0,0,0,1002089.1875,1141107.875,1142193.75,572834.9375,662483.0625,665418.6875,84,"potential bp",0.936910477273674,null,1142193.75,"p1511",0.7806138296324262]
[180.097975452747,277.3531121148,803479.75,596576.4375,785584.3125,0,0,0,0,0,0,514491.625,722025.0625,1139415.25,799672.8125,849689.1875,811900.9375,84,"potential bp|C13 isotope #1",0.942864926763269,null,1139415.25,"p1512",0.965035382337416]
[251.079253197335,278.323557535807,590202.6875,910579.5625,691394.375,0,0,0,0,0,0,479805.84375,495320.15625,428106.03125,837799.3125,1065575.25,1081368.75,84,"potential bp",0.939428884309868,null,1081368.75,"p1513",0.885990310914543]
[239.115734258713,282.352884928385,767130.1875,780732.0625,1028384.375,0,0,0,0,0,0,414968.125,389132.375,958290.8125,595612.875,712594.0625,619804.125,84,"potential bp",0.926998442325262,null,1028384.375,"p1514",0.9369854796385793]
[325.163623400775,278.616777208116,858003.9375,964441.875,869136.75,0,0,0,0,0,0,616377.3125,663775.4375,1008744,744075.9375,999161,909431.125,84,"potential bp",0.955609786225785,null,1008744,"p1515",0.9610980311935263]
[208.092947526355,283.45866563585,851951.5625,814993.625,860271.375,0,0,0,0,0,0,552823.5625,731716.9375,943798.5,577468.3125,603196.125,597283.375,84,"potential bp|C13 isotope #1",0.921104947113384,null,943798.5,"p1516",0.8932378477263985]
[341.195250327188,279.185623168945,574877.5625,516123.0625,832468.3125,0,0,0,0,0,0,240118.734375,105007.59375,0,637013.9375,741839.625,570983.4375,84,"potential bp",0.928639367010144,null,832468.3125,"p1517",0.7777979994086422]
[206.080773493547,283.182664659288,780258,611307.75,733035,0,0,0,0,0,0,522128.71875,523885.09375,769996.9375,646329.25,647898.5625,691318.1875,84,"potential bp|C13 isotope #1",0.874894649264382,null,780258,"p1518",0.955616552071386]
[658.3967952125,283.327223036024,508207.96875,591819.375,496593.96875,0,0,0,0,0,0,477960.40625,456220.59375,765570.4375,354747.625,519056.40625,600511.625,84,"potential bp|C13 isotope #1",0.925080311237265,null,765570.4375,"p1519",0.9103692114530796]
[674.380511040681,279.054000854492,456850.9375,376612.78125,549473.25,0,0,0,0,0,0,0,0,0,745185.1875,757315.6875,533657.3125,84,"potential bp|C13 isotope #1",0.898776584168923,null,757315.6875,"p1520",0.764594079454011]
[270.157830312996,280.14800008138,649147.25,574545.125,744699.75,0,0,0,0,0,0,593650.1875,552595.875,626864.25,502913.4375,610205.3125,613109,84,"potential bp",0.91330045341403,null,744699.75,"p1521",0.9163771914544383]
[288.132027421549,277.230448404947,594075.25,520016.875,569443.125,0,0,0,0,0,0,539262.375,410451.8125,739988.4375,335483.5625,392861.6875,383628.4375,84,"potential bp",0.905906184237948,null,739988.4375,"p1522",0.8685534399767088]
[257.145548853706,284.292555067274,714721.0625,694647,634655.5,0,0,0,0,0,0,384132.40625,415174.8125,553741.125,479354.5625,470825.78125,499873.8125,84,"potential bp|C13 isotope #1",0.907562139477455,null,714721.0625,"p1523",0.8990579481683675]
[187.066779715287,282.769446478949,666603.6875,539877.75,482672.78125,0,0,0,0,0,0,337860.59375,380133.5,477146.96875,405220.40625,396060.65625,356569.5625,84,"potential bp",0.888301613429906,null,666603.6875,"p1524",0.8889749422473975]
[224.094918890983,274.585427420479,497658.96875,400194.59375,465626.03125,0,0,0,0,0,0,0,0,99801.109375,499722.8125,654575.0625,421111.125,84,"potential bp",0.908434953537135,null,654575.0625,"p1525",0.8177559769660121]
[248.115829183257,283.236873626709,572976.8125,411588.0625,564615.75,0,0,0,0,0,0,325742.84375,0,459236.75,422412.25,433188.59375,416082.09375,84,"potential bp",0.87725552172761,null,572976.8125,"p1526",0.9157904398979254]
[302.203586991503,282.906887478298,372510.59375,426334.15625,355084.46875,0,0,0,0,0,0,240680.03125,406102.78125,540837.9375,256553.90625,301649.53125,303868.53125,84,"potential bp|C13 isotope #1",0.905105217677792,null,540837.9375,"p1527",0.8712865482066529]
[186.136910888932,280.957803344726,467916.96875,419788.21875,436040.78125,0,0,0,0,12095.1171875,0,289876.78125,282988.09375,519040.25,521877.5,516886.75,471748.875,84,"2M+ACN+H",0.913403867096695,null,521877.5,"p1528",0.9878643016113999]
[279.129792025652,280.694329155816,513416.25,350855.75,411674.25,0,0,0,0,0,0,321527.6875,382063.25,426384.96875,374907.6875,370859.03125,516214.15625,84,"potential bp|C13 isotope #1",0.893930189691148,null,516214.15625,"p1529",0.9177108655837505]
[300.108698200849,280.555002848307,295892.5,307975.0625,217021.5,0,0,0,0,0,0,443520.65625,333468.90625,395784.46875,285691.59375,270505.1875,202126.953125,84,"potential bp",0.867527636967254,null,443520.65625,"p1530",0.805673324052818]
[311.184462073176,281.525221082899,407902.15625,340463.625,359036.625,0,0,0,0,0,0,211341.40625,101045.5625,212727.171875,265338.3125,353947.3125,273098.375,84,"potential bp",0.836025691684096,null,407902.15625,"p1531",0.906381173466801]
[142.082418526376,281.52500406901,337907.9375,296581.15625,279070.5625,0,0,0,0,0,0,248015.96875,230024.640625,197608.703125,200063.921875,355237.625,234494.5625,84,"fragment?|C13 isotope #1",0.860547606581424,null,355237.625,"p1532",0.8922023012092096]
[143.974902184575,632.126009114583,6051727,4707301,5080918,{"v":18050744,"d":"1.81E+07"},{"v":19060288,"d":"1.91E+07"},{"v":19882724,"d":"1.99E+07"},{"v":17560498,"d":"1.76E+07"},{"v":17012786,"d":"1.70E+07"},{"v":19091312,"d":"1.91E+07"},7050847.5,7575273.5,5764160,7712446.5,6198198,5940024.5,85,"bp",0.953838951160133,1,19882724,"p1533",1,"144:100_146:43"]
[145.973065292201,636.108268229166,2690473.25,2550821.5,2532950.5,8289603,8402214,8435976,7503850.5,7366018,8567007,3551842.75,3950487.75,3013248.25,3572409.25,2809395.25,2878819.75,85,"potential bp",0.8929911306611,null,8567007,"p1534",0.9966208767824121]
[160.121161300353,1099.40534667968,{"v":15851539,"d":"1.59E+07"},{"v":19027028,"d":"1.90E+07"},{"v":17353268,"d":"1.74E+07"},5083.88818359375,6501.78466796875,4934.087890625,120162.875,73453.5546875,64719.02734375,6878477,{"v":13839223,"d":"1.38E+07"},9830659,{"v":12110657,"d":"1.21E+07"},{"v":15513660,"d":"1.55E+07"},{"v":16222747,"d":"1.62E+07"},86,"bp",0.885782297763772,1,19027028,"p1535",1,"160:100"]
[217.106280726332,574.144002278645,{"v":18199754,"d":"1.82E+07"},{"v":17974598,"d":"1.80E+07"},{"v":18765742,"d":"1.88E+07"},0,0,0,0,0,0,{"v":17405924,"d":"1.74E+07"},{"v":14956698,"d":"1.50E+07"},{"v":17923308,"d":"1.79E+07"},{"v":17948886,"d":"1.79E+07"},{"v":17400698,"d":"1.74E+07"},{"v":17504812,"d":"1.75E+07"},87,"bp",0.983030172129575,1,18765742,"p1536",1.0000000000000002,"217:100_229:68_161:67_217:67_239:59_170:56_200:52_211:38_180:37_275:37_138:32_204:19_186:15_226:14_212:12_194:10_280:10_143:9_226:9_218:9_186:9_257:8_785:8_218:8_260:8_230:7_348:7_101:7_171:6_244:6_382:6_158:6"]
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[161.068824630966,575.388748168945,{"v":10779545,"d":"1.08E+07"},{"v":11291261,"d":"1.13E+07"},{"v":10142213,"d":"1.01E+07"},0,0,0,70016.8046875,49271.140625,34685.73046875,{"v":11753991,"d":"1.18E+07"},2181945,1307935.25,{"v":11677064,"d":"1.17E+07"},{"v":11643670,"d":"1.16E+07"},{"v":12500798,"d":"1.25E+07"},87,"fragment?",0.960707414867169,null,12500798,"p1538",0.842918693010066]
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[226.131680995833,572.63490125868,1598095.875,1636239.625,1482926.875,0,0,0,0,0,0,1433026.5,1376396.375,1544257.25,1747911,1615169.5,1430146.75,87,"potential bp",0.949081969245339,null,1747911,"p1554",0.9946205868703495]
[218.109531218942,573.732672797309,1620286.375,1654063.75,1629228.25,0,0,0,0,0,0,1318370.625,1414858.125,1491121.375,1674599,1744386.625,1462225,87,"bp|C13 isotope #1",0.961940898597528,null,1744386.625,"p1555",0.9927390244853789]
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[785.156647395988,575.653666178385,1305786.625,1080386.625,1118415.625,0,0,0,0,0,0,1085941.25,823183.4375,943729.875,1111674,1184291.875,1517574.75,87,"potential bp",0.921326575554675,null,1517574.75,"p1558",0.9736731933806156]
[218.098473364107,572.072652180989,1271289.375,1199893.5,1099319.625,0,0,0,0,0,0,1184766.25,1070013.375,1025290.9375,1501557.125,1102845.75,1003201,87,"potential bp",0.929955006619856,null,1501557.125,"p1559",0.9817028237751212]
[260.137089164634,570.840664333767,1156081.5,1415936.5,1431874.625,0,0,0,0,0,0,1020674.25,812495.875,1218376.375,1024211.625,1448212.625,1343396,87,"potential bp",0.940783323101748,null,1448212.625,"p1560",0.976178151106683]
[230.109625193895,575.516784667968,836280.875,972184.375,1267463.125,0,0,0,0,0,0,477305.40625,357841.96875,547487.875,1224808.25,1100005.875,939941.5,87,"potential bp|C13 isotope #1",0.907031483611041,null,1267463.125,"p1561",0.8936937467637825]
[348.164395351792,572.358561197916,1027698.75,1028561.25,749629.3125,0,0,0,0,0,0,778357.5,1022246.125,1261151.625,705005.25,624496.0625,1174660.75,87,"potential bp",0.844204459653489,null,1261151.625,"p1562",0.9337677539285327]
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[244.10747228004,577.301106770833,959240.9375,1024641.75,1107499.375,0,0,0,0,0,0,1012793.4375,1014358.8125,1043399.6875,933715.6875,993229.6875,841034.1875,87,"potential bp",0.932654522499081,null,1107499.375,"p1565",0.9907870289288778]
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[158.069223609038,575.184606933593,1055254.375,1022733.375,1051244.875,0,0,0,0,10562.9501953125,0,790487.375,844758.5,978133.125,974805.1875,812594,896292.8125,87,"fragment?",0.914935673173478,null,1055254.375,"p1567",0.9921261005367285]
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[240.091400473754,573.317776150173,925139,846766,940638.3125,0,0,0,0,0,0,893216.6875,848524.1875,1025627.0625,910091.4375,988903.1875,999359.9375,87,"2M+Na|C13 isotope #1",0.930727534448572,null,1025627.0625,"p1569",0.994181329127946]
[196.121301870559,571.065841674804,837712.1875,903277.25,937308.3125,0,0,0,15768.1494140625,27587,11140.744140625,739326.75,937436.9375,977774.3125,649909.75,837623.9375,845582.25,87,"fragment?",0.823165053094585,null,977774.3125,"p1570",0.9770497822316869]
[255.061967663543,573.31800672743,762767.3125,751832.75,850909.6875,0,0,0,0,0,0,737839,712442.4375,832916.25,802708.875,869165.0625,858894.25,87,"2M+K",0.916158775471766,null,869165.0625,"p1571",0.9950475542037676]
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[264.110896833275,576.065999348958,600157.3125,559138.25,710522.875,0,0,0,0,0,0,442940.875,465123.1875,517289.34375,661529.1875,726179.1875,682112.4375,87,"potential bp",0.915786254112118,null,726179.1875,"p1575",0.9744337234479571]
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[327.215782963597,291.537336561414,{"v":12322034,"d":"1.23E+07"},{"v":12455820,"d":"1.25E+07"},{"v":11201052,"d":"1.12E+07"},0,0,0,0,0,0,{"v":12365413,"d":"1.24E+07"},{"v":13359043,"d":"1.34E+07"},{"v":15302646,"d":"1.53E+07"},8191148.5,{"v":10396803,"d":"1.04E+07"},{"v":10212982,"d":"1.02E+07"},89,"potential bp",0.912018781975946,null,15302646,"p1581",0.9957690563340311]
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[287.184316159431,290.850996229383,6770942.5,7037852,5819692.5,0,0,0,0,0,0,7408274,7681867.5,9121275,5342891,5431706,5703083,89,"CONH",0.909714823742794,null,9121275,"p1583",0.9972126373417391]
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[262.135276803739,290.713219536675,4901092,4951003.5,3921890.25,0,0,0,0,0,0,5508125,5409064,7098730.5,3564583.5,3962261,4388907,89,"potential bp",0.946279857551797,null,7098730.5,"p1585",0.9967558589193852]
[262.098699800317,289.880330403645,4363661,4205812,3612044.5,0,0,0,0,0,0,3968148.75,3415866,5240768.5,3487192.5,3517098.25,3326173,89,"potential bp",0.900364407986962,null,5240768.5,"p1586",0.9827259735081659]
[278.162876346154,289.888329399956,3184594.25,3079820,2796539.25,0,0,0,0,0,0,3189926,2816552.75,3552188,2096947.5,2343509.25,2667448,89,"potential bp",0.96317596863377,null,3552188,"p1587",0.9914890993385491]
[127.099725075022,288.685001627604,1928323.125,2608827,1815503.875,53425.46484375,57261.41796875,55085.23046875,98669.765625,81014.7890625,84285.2109375,1791824.625,1953321,3454551.75,1600001.5,1559874.75,1555251.875,89,"fragment?",0.901450680360511,null,3454551.75,"p1588",0.9717600928017802]
[292.153389492911,287.345445421006,2300329,2304193.25,2546634.5,0,0,0,0,0,0,818181.5,828939.5,1610233.125,2396987.75,2440225.75,1874100.75,89,"potential bp",0.940393642062295,null,2546634.5,"p1589",0.7679048199327067]
[328.219242408278,291.537336561414,2152969.5,2129105.25,1882520.875,0,0,0,0,0,0,2157960.5,2433003,2335769.25,1523997.375,1579968.375,1553103.25,89,"potential bp|C13 isotope #1",0.877088618288706,null,2433003,"p1590",0.9875420751619798]
[245.18195386229,289.613220214843,1527504,1914699.75,1344203.125,0,0,0,0,0,0,1904373.375,1770753.125,2358226.75,1194617.25,1400465.25,1561737,89,"bp|C13 isotope #1",0.930887712148722,null,2358226.75,"p1591",0.9979637898999478]
[155.094715066457,290.603464762369,1503480.625,2067649,1247377.5,17837.55078125,27745.546875,18899.482421875,42290.42578125,36773.0234375,43450.7734375,1114760.25,972257.9375,1836927.875,1249344.25,1422029.75,1305620.25,89,"fragment?",0.906491778276563,null,2067649,"p1592",0.9397173233818455]
[289.109480831236,289.605221218532,1547705.125,1513968.125,1379847.25,0,0,0,0,0,0,1169334.875,861623.6875,1396623.875,1081679.625,1318261,1376839.75,89,"291.13-H2",0.891910501153537,null,1547705.125,"p1593",0.9361292972924318]
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[174.108630354946,288.480560302734,1455484.125,1484237.25,983275.125,0,0,0,0,0,0,981840.6875,905915.375,1289064.75,984275.8125,947087.625,1012168.75,89,"fragment?|C13 isotope #1",0.91970718599876,null,1484237.25,"p1595",0.9532347839119535]
[301.163729682226,291.674557156032,982360.1875,1139400.5,1035333.9375,0,0,0,0,0,0,1207458.25,1001248.625,1302900.375,780268.3125,1091910.5,1117475.25,89,"potential bp",0.906921333431433,null,1302900.375,"p1596",0.9822654121671167]
[288.187768546281,290.712887234157,1004480.0625,1165894.5,821692.4375,0,0,0,0,0,0,1253659.75,1088259.125,1208999.5,690143.4375,764898.1875,877485.5,89,"CONH|C13 isotope #1",0.911720451295474,null,1253659.75,"p1597",0.9922162060586678]
[85.0890502626092,291.665203857421,987222.625,1072296.25,877218,10040.052734375,14031.650390625,15479.9892578125,40358.6328125,28653.16796875,25299.09765625,874442,789062.9375,1245119.625,562811.4375,802321.25,790347.5,89,"fragment?",0.964311851967294,null,1245119.625,"p1598",0.9854036544086477]
[212.152533513841,291.786533610026,695998,743937.8125,640668.6875,38046.67578125,26244.271484375,32299.73828125,35533.78515625,34807.10546875,34998.27734375,939738.8125,795001.8125,1023187.9375,557090.875,505443.125,524731.4375,89,"methanol",0.890277061911477,null,1023187.9375,"p1599",0.9859288731449197]
[280.15350179694,290.026217990451,757676.9375,600998.25,482514.4375,0,0,0,0,0,0,540918.3125,742757.3125,857831.4375,405100.65625,511130.71875,568544.9375,89,"potential bp",0.886460028649776,null,857831.4375,"p1600",0.9800757916146894]
[325.163620701301,287.80677625868,848858.0625,778235.3125,669443.875,0,0,0,0,0,0,496963.03125,475411.15625,692993.75,410505.28125,434815.625,525494.875,89,"potential bp",0.895154555598584,null,848858.0625,"p1601",0.9368790721353739]
[291.125205282435,290.850779215494,639019.125,523339.78125,477343.125,0,0,0,0,0,0,584861.1875,532031.5,782497.5625,367950.9375,525220.875,564344.9375,89,"289.11+H2",0.844979555098219,null,782497.5625,"p1602",0.9845536433949524]
[279.166696731547,289.609151986929,570032.625,621446.625,511418.25,5798.81298828125,8282.8271484375,0,18968.54296875,21741.703125,0,610219.5625,527638.1875,483138.3125,437038.21875,456530.46875,448186,89,"potential bp|C13 isotope #1",0.924913722906194,null,621446.625,"p1603",0.9638545299784151]
[164.070152202305,285.960442437066,466122.125,413820.3125,418190.75,0,0,0,0,0,0,357263.75,330084.125,612618.5,470534.6875,451802.78125,353025.96875,89,"fragment?|C13 isotope #1",0.909673043750511,null,612618.5,"p1604",0.9416822091047227]
[296.136681807042,290.203223334418,414137.90625,196014.34375,385092.5625,0,0,0,0,0,0,352785.21875,485919,565535.5,281664.8125,389677.03125,362251.53125,89,"potential bp",0.855846481115318,null,565535.5,"p1605",0.9361795591443434]
[165.062570567669,286.372446695963,377772.90625,329015.1875,342047.5625,0,0,0,0,0,0,203105.15625,328820.21875,556032.375,378701.84375,353765.78125,314734.625,89,"fragment?|S34 isotope #1",0.897550535424314,null,556032.375,"p1606",0.9292512752822624]
[132.098001458989,288.109420776367,434930.03125,371047.6875,342057.5625,0,0,0,18402.1875,12237.654296875,28057.634765625,333820.75,302797.96875,517737.5625,322160.75,341295.65625,324668.4375,89,"fragment?|C13 isotope #1",0.893914701298365,null,517737.5625,"p1607",0.9703035279945872]
[284.080752759908,289.467997233072,217046.5,314502.40625,183329.046875,0,0,0,0,0,0,513789.5,434516.75,442194.15625,250238.125,237107.265625,243433.671875,89,"potential bp",0.84811432665648,null,513789.5,"p1608",0.9377139661574904]
[146.040194355275,286.373782687717,447560.09375,411790.34375,355120.625,0,0,0,0,0,0,212317.078125,324989.8125,485532.625,336301.09375,467262.9375,337670.03125,89,"fragment?",0.893889166726456,null,485532.625,"p1609",0.9202188151418961]
[315.143074137839,287.47866821289,412475.96875,378501.96875,373175.625,0,0,0,0,0,0,437950.625,411595.125,481536.0625,261405.015625,348331.53125,395835.46875,89,"potential bp",0.905964562075581,null,481536.0625,"p1610",0.9895033994568306]
[274.098554904251,289.604777018229,453929.8125,463897.78125,311698.15625,0,0,0,0,0,0,319543.03125,313610.21875,400409.21875,340537.21875,288097.15625,318560.3125,89,"potential bp",0.826804408213237,null,463897.78125,"p1611",0.9562865250100419]
[253.106159296746,288.367336697048,312551.6875,271421.09375,213275.75,0,0,0,0,0,0,255458.875,217857.6875,458064.625,287736.25,212781.578125,219247.90625,89,"potential bp",0.830197890765495,null,458064.625,"p1612",0.9519543701127847]
[172.121308552938,287.090833028157,342526.34375,436423.25,344677.90625,0,0,0,48418.90625,32406.6953125,34038.85546875,292274.15625,334957.46875,382995.0625,275146.75,261690.78125,305816.0625,89,"fragment?",0.856413312989534,null,436423.25,"p1613",0.9717128793411064]
[286.15265701865,289.990224202473,388919,314487.5625,301874.28125,0,0,0,0,0,0,388456.5,239419.90625,317986.96875,311614.8125,290833.03125,402401.84375,89,"potential bp",0.902123062467035,null,402401.84375,"p1614",0.9277618981168808]
[264.110745094601,289.054887559678,373902.40625,357017.90625,286058.90625,0,0,0,0,0,0,227435.671875,268422.3125,347989.78125,264398.09375,295999.46875,299878.0625,89,"potential bp",0.845740939997035,null,373902.40625,"p1615",0.9530610247770723]
[274.116369169942,285.672336154513,321469.75,260947.0625,248136.828125,0,0,0,0,0,0,297774.5625,199050.09375,297549.9375,169407.640625,272679.75,294620.5,89,"potential bp",0.886550091816832,null,321469.75,"p1616",0.9527342746864714]
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[490.239833652747,330.803446451822,3225658,3814678.5,2681934.5,0,0,0,0,0,0,4750406,5028666.5,4300686.5,1457610.25,1939697.875,3727018,90,"bp|C13 isotope #1",0.980043240094043,null,5028666.5,"p1618",0.9982236743252443]
[230.16309667943,327.139553493923,1509628.25,1860481.75,1738357,0,0,0,0,0,0,1341327.125,1203962.75,1770995.75,1506122.5,1662230,1731010,90,"fragment?",0.895172460619955,null,1860481.75,"p1619",0.8151631161377104]
[163.066716634814,329.810336642795,1115180.375,1276196.75,818871.8125,0,0,0,0,0,0,903539.5625,1012678.9375,1041402.9375,805273.375,685043.625,1309470.875,90,"fragment?",0.921946111205946,null,1309470.875,"p1620",0.9070067443400573]
[179.094668920084,330.563637473366,747134,1092547.875,939906.8125,0,0,0,28639.060546875,17207.119140625,11785.72265625,1037632.9375,1136801,1177819,786859.4375,960717.0625,0,90,"fragment?",0.820626475907266,null,1177819,"p1621",0.7711487428409648]
[491.24243626016,331.983442518446,685613.875,775024.0625,567117.75,0,0,0,0,0,0,963359.8125,1012541.5,865681.0625,295405.96875,396345.9375,740192.5625,90,"bp|C13 isotope #2",0.845114793616197,null,1012541.5,"p1622",0.9969779153338676]
[143.974899681735,648.21553548177,4952135,4508093.5,5080918,{"v":13639703,"d":"1.36E+07"},{"v":14552238,"d":"1.46E+07"},{"v":14962621,"d":"1.50E+07"},{"v":15182027,"d":"1.52E+07"},{"v":15862865,"d":"1.59E+07"},{"v":16622845,"d":"1.66E+07"},6458752.5,7324309,5764160,5006701,3666188.75,5339935.5,91,"bp",0.948708644819063,1,16622845,"p1623",0.9999999999999999,"144:100"]
[402.225134272458,225.162428719656,714366.4375,505877.0625,0,52334.484375,61015.3671875,63328.77734375,66878.46875,62579.11328125,64736.640625,{"v":15217316,"d":"1.52E+07"},3360336.25,4714756,445940.3125,9744691,5326214,92,"bp",0.912917555612265,1,15217316,"p1624",1,"402:100"]
[328.152196212693,224.825201416015,0,0,0,0,0,0,0,0,0,791994.3125,201323.859375,252553.390625,0,513592.625,242709.328125,92,"fragment?",0.869686099628827,null,791994.3125,"p1625",0.9975757097112197]
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[424.207027373803,224.346750259399,0,0,0,36075.46875,41527.125,39645.125,38703.44921875,53538.22265625,49875.70703125,237913.125,0,0,0,176281.046875,0,92,"2M+Na",0.841315071675141,null,237913.125,"p1628",0.8052582648054539]
[751.408353199002,309.307671440972,9800449,{"v":13172601,"d":"1.32E+07"},9023437,0,0,0,0,0,0,9485706,{"v":11746266,"d":"1.17E+07"},{"v":11657505,"d":"1.17E+07"},7005242.5,7793934.5,{"v":14611881,"d":"1.46E+07"},93,"bp",0.97174437813634,4,14611881,"p1629",0.9999999999999999,"751:100_752:89_1002:76_1002:68_751:60_752:59_1002:48_752:48_1003:45_230:33_752:28_1003:24_752:13_1003:11_189:8"]
[751.65898239228,308.000227186414,9246373,{"v":10917843,"d":"1.09E+07"},8237961.5,0,0,0,0,0,0,8653613,9643585,{"v":10965781,"d":"1.10E+07"},5913573,7163881,{"v":13062612,"d":"1.31E+07"},93,"centroid artefact",0.973963767416921,null,13062612,"p1630",0.9969148724647808]
[1001.87830570253,308.276780870225,8493006,9934974,7808783.5,0,0,0,0,0,0,8793214,9157541,9851287,6056193.5,7124893.5,{"v":11106683,"d":"1.11E+07"},93,"potential bp",0.977732089229118,null,11106683,"p1631",0.9936525701002776]
[1002.21249347985,309.144114176432,7530164,8847954,7599572.5,0,0,0,0,0,0,7924889,8959988,9506632,5347943,6529871,9868744,93,"potential bp",0.978372799720027,null,9868744,"p1632",0.9908114657464491]
[751.157651652236,307.704115125868,6412346,8102567.5,5785302,0,0,0,0,0,0,6156738,7108344.5,6879561.5,4836422,4886188.5,8815008,93,"centroid artefact",0.968594181409991,null,8815008,"p1633",0.998054009424544]
[751.909583292949,307.86233859592,5671409.5,7391580.5,5480411,0,0,0,0,0,0,6435069.5,5782603,6429702,4298647,4673760.5,8599905,93,"bp|C13 isotope #2",0.967612534123594,null,8599905,"p1634",0.9924303690288868]
[1001.54397859618,307.978885226779,5021223,6184636,5347010,0,0,0,0,0,0,5367462,5299666.5,5949708,3483573.25,4452705.5,7018414,93,"potential bp",0.976835118191467,null,7018414,"p1635",0.9913010157613142]
[751.909368808071,311.186442057291,5671409.5,6489160,3466393.25,0,0,0,0,0,0,6435069.5,5193077.5,6429702,3586332.25,4673760.5,6991893,93,"bp|C13 isotope #2",0.887843650856326,null,6991893,"p1636",0.9752529116481143]
[1002.54659955148,307.979888916015,4860740,5608239.5,4761725.5,0,0,0,0,0,0,5773993,5071427.5,5454520,3264121.75,4204207,6544167,93,"potential bp|C13 isotope #1",0.974328542000861,null,6544167,"p1637",0.9853161155660486]
[230.126741745359,305.692884657118,2174110,2418847.5,1875752.5,0,0,0,0,0,0,2437744.5,2106805,2725893.5,4551464.5,4662103.5,4783235.5,93,"fragment?",0.959493930607586,null,4783235.5,"p1638",0.793340300981829]
[752.160109264914,306.974226209852,2786503.25,3349767.75,2865950.5,0,0,0,0,0,0,3175225.5,3502215,3369154.75,2085448.75,2383388.5,4050965,93,"bp|C13 isotope #3",0.955335463785088,null,4050965,"p1639",0.9929693118313951]
[1002.88063387615,308.418446858723,2732419.5,3179295.5,2544785,0,0,0,0,0,0,2920573.75,3099284,2802403.5,1665600.75,2302793.5,3449002,93,"potential bp|C13 isotope #1",0.958462419750329,null,3449002,"p1640",0.9897283803491856]
[752.410895759755,308.277113172743,1152040.75,1439029.375,1108414.625,0,0,0,0,0,0,1322811.25,1323323,1475061,842407.8125,1032801.8125,1847353.125,93,"bp|C13 isotope #4",0.911217875138447,null,1847353.125,"p1641",0.9937025268146721]
[1003.21450863821,308.694776746961,1053004.125,1262441.625,980889.6875,0,0,0,0,0,0,1299025.25,1177607.875,1378604.25,760896.0625,978186.1875,1543078.375,93,"potential bp|C13 isotope #1",0.925973297441319,null,1543078.375,"p1642",0.9867635142360976]
[189.100175230852,307.978135172526,1095827.75,1174106.375,980226.3125,117136.65625,152978.625,152926.609375,149645.859375,153663.15625,169701.453125,1058905.25,906664.125,1186123.625,635914.75,607417.125,828307.875,93,"fragment?",0.922038798330322,null,1186123.625,"p1643",0.9334547072011438]
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[102.947997911077,1410.86399739583,258106.0625,248827.796875,284625.96875,247535.359375,360816.9375,236570.390625,285704.28125,293419.75,283616.8125,323796.375,269377.375,280675.3125,313315.09375,318722.78125,284682.125,95,"fragment?",0.970888685702223,null,360816.9375,"p1649",0.848273272411797]
[146.976373240601,1406.78199055989,213738.703125,199204.671875,208885.96875,190891.890625,245709.5,192680.5,227576.734375,210634.109375,218465.46875,236186.15625,218171.109375,246230.75,234227.890625,205493.8125,196049.359375,95,"potential bp",0.978741441374363,null,246230.75,"p1650",0.7416881496757194]
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[277.895659803578,1404.39666341145,64388.125,81499.7421875,73181.859375,53805.984375,59309.17578125,62339.26171875,69550.03125,77266.109375,82336.8984375,67628.859375,76589.65625,64096.33203125,52191.50390625,72278.359375,57841.8828125,95,"potential bp",0.950564307899506,null,82336.8984375,"p1664",-0.09613689526363292]
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[399.236595522065,1406.51466471354,42182.37890625,53987.4453125,46135.70703125,37804.21484375,35333.609375,31839.5234375,37370.19140625,35464.10546875,35288.078125,37218.91796875,54532.421875,50402.63671875,45969.1015625,44283.19140625,45761.51953125,95,"potential bp",0.900805731233881,null,54532.421875,"p1666",0.08756178809090821]
[377.893223299185,1408.91935221354,32542.427734375,37631.48828125,32029.173828125,29919.8359375,26713.80859375,28550.931640625,34689.53125,35698.15234375,36339.54296875,25278.86328125,26930.10546875,27835.302734375,29388.96875,33622.61328125,33957.3203125,95,"potential bp",0.894967388677931,null,37631.48828125,"p1667",-0.28192573376291596]
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[141.109634645876,546.108245849609,0,0,431940.8125,353630.0625,592702.8125,642596.5625,767029.625,811441.5625,869834.5625,0,844661.75,0,0,0,0,96,"bp|C13 isotope #1",0.966254564723722,null,869834.5625,"p1669",0.9827579276133953]
[181.132814370329,546.546142578125,0,0,0,130216.7421875,177264.515625,222282.375,229191.703125,260057.1875,232831.234375,0,322862.28125,0,0,0,0,96,"2M+ACN+H",0.965717291284686,null,322862.28125,"p1670",0.9580781389971378]
[141.103411760073,547.244288853236,0,0,0,99881.40625,129323.0234375,150087.9375,169417.8125,205531.796875,202915.171875,0,185775.875,0,0,0,0,96,"bp|N15 isotope #1",0.946207899479715,null,205531.796875,"p1671",0.9706454682840497]
[232.105902096627,471.005109998914,{"v":12449309,"d":"1.24E+07"},{"v":11888986,"d":"1.19E+07"},{"v":11830513,"d":"1.18E+07"},0,0,0,0,0,0,{"v":10172033,"d":"1.02E+07"},6076209.5,{"v":13288077,"d":"1.33E+07"},{"v":11926190,"d":"1.19E+07"},{"v":11207506,"d":"1.12E+07"},{"v":13131675,"d":"1.31E+07"},97,"bp",0.986743446423707,1,13288077,"p1672",1,"232:100_248:12_133:10_220:9_243:7"]
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[223.084416621556,454.241000705295,1054504.625,1478774.625,1227621.125,0,0,0,0,0,0,903888.375,825339.875,1172710.5,1321120.375,1346427.875,1186338.125,99,"potential bp",0.955913787834818,null,1478774.625,"p1689",0.9424155368051055]
[163.074635646841,456.956919352213,931643.9375,1134248.375,1395962.5,0,0,0,10042.7041015625,10873.2685546875,10382.318359375,422562.5,371906.6875,397276.53125,1059335,1246330.5,947402.25,99,"potential bp",0.962816181608162,null,1395962.5,"p1690",0.7832458383462976]
[223.084422291382,456.259226481119,1279300,1337285.875,823415.9375,0,0,0,0,0,0,626048.3125,825339.875,1172710.5,1321120.375,1346427.875,1186338.125,99,"potential bp",0.866008513438568,null,1346427.875,"p1691",0.9099139710989823]
[226.095314775999,457.168999565972,1053294.875,1258334.625,1307430.125,0,0,0,0,0,0,420291.09375,649917.625,1055104.25,1033857.0625,1266939.875,1042610.4375,99,"potential bp",0.948205866130843,null,1307430.125,"p1692",0.9038637029220762]
[224.07720008893,454.253221299913,793234.3125,819631.125,802800.9375,0,0,0,0,0,0,729359.9375,637536,781426.125,795254.3125,977992.625,806925.5625,99,"potential bp",0.966256357742203,null,977992.625,"p1693",0.9645218835494269]
[213.111291197818,451.685221354166,771498.0625,884855.9375,941526.9375,0,0,0,0,0,0,522855.21875,476863,630488.4375,627459.4375,844176.875,819210.25,99,"potential bp",0.958745054980838,null,941526.9375,"p1694",0.9327011838994178]
[168.051036719135,454.273776584201,485745,502326.6875,467206.84375,0,0,0,0,0,0,717804.75,917242.25,786395.6875,478591.8125,504138.40625,448821.53125,99,"2M+Na",0.942018936513552,null,917242.25,"p1695",0.9290151970684053]
[221.072196336033,452.63833618164,568344.4375,833171.3125,629249.25,0,0,0,0,0,0,564564.625,679617.125,752447.0625,550637.125,636739.4375,648130.1875,99,"potential bp",0.927451164905638,null,833171.3125,"p1696",0.9820808540946687]
[199.030398728553,449.4966668023,533707.1875,709029.625,457503.84375,0,0,0,0,0,0,389648.78125,263703.03125,240596.734375,542508.1875,522907.71875,687678.625,99,"potential bp",0.95215266298216,null,709029.625,"p1697",0.8483506580986594]
[237.130720557205,453.562110053168,530993.1875,553493.1875,655830.125,0,0,0,0,0,0,479620.9375,302259.0625,496202.59375,497164,551155.9375,526860.9375,99,"potential bp|C13 isotope #1",0.960758834853785,null,655830.125,"p1698",0.9467001796843444]
[213.245662403249,457.512133789062,302474.375,360293.40625,333117.65625,30055.9375,33984.1015625,32230.154296875,41054.5703125,46132.53515625,37427.67578125,288928,398341.53125,652502.5,236402.671875,339637.6875,349350.65625,99,"potential bp",0.926069733330821,null,652502.5,"p1699",0.9364949352784502]
[300.241206412183,453.146667480468,381975.09375,515362.21875,518755,0,0,0,0,0,0,257728.546875,258916.84375,312402.4375,330951.21875,428269.59375,496492.625,99,"potential bp",0.945410307319361,null,518755,"p1700",0.9187390667923446]
[170.088500894984,448.831336127387,104984.8984375,84404.171875,173826.65625,0,0,0,0,0,0,167603.921875,299497.1875,440565.125,118573.8671875,176505.1875,170614.015625,99,"potential bp|C13 isotope #1",0.936663364193855,null,440565.125,"p1701",0.8337794968052616]
[203.115936881497,448.264335123697,285760.28125,200763.796875,217728.875,38107.58203125,62409.1015625,58307.453125,97307.109375,94575.375,84468.6953125,152153.25,164005.078125,190079.953125,196312.015625,141957.171875,268643.28125,99,"potential bp",0.895261450545072,null,285760.28125,"p1702",0.8476613585453862]
[350.158817808772,453.798333062066,259967.453125,279624.53125,250979.6875,0,0,0,0,0,0,246447.890625,163139.859375,224257.078125,200277.78125,200037.046875,251196.9375,99,"potential bp",0.900441324091958,null,279624.53125,"p1703",0.9595113329529041]
[348.153296428293,449.386667887369,223719.515625,274015.03125,256766.078125,0,0,0,0,0,0,217109.21875,209028.203125,253082.40625,206243.53125,242270.6875,188265.640625,99,"potential bp",0.918938092371309,null,274015.03125,"p1704",0.9718838599856278]
[161.051057210996,456.862670898437,184491.921875,251035.171875,184538.34375,0,0,0,0,0,0,77106.9609375,45171.05078125,117811.578125,196838.609375,158253.375,245057.921875,99,"potential bp",0.874424737027196,null,251035.171875,"p1705",0.812059251028544]
[370.135075993385,450.231892903645,230513.640625,177373.484375,179674.953125,0,0,0,0,0,0,233696.53125,170941.796875,185727.5625,248927.78125,177270.734375,193756.1875,99,"potential bp",0.884507239069296,null,248927.78125,"p1706",0.9352383157450114]
[253.153654612783,1360.73442925347,9928235,{"v":12716163,"d":"1.27E+07"},{"v":11722608,"d":"1.17E+07"},0,0,0,0,0,0,2222265.5,1684885.375,3438751.75,{"v":10002944,"d":"1.00E+07"},9298805,{"v":11143324,"d":"1.11E+07"},100,"bp",0.988178167400197,1,12716163,"p1707",1,"253:100_254:11"]
[254.156903876075,1360.73442925347,1153417.875,1452790.125,1297514.25,0,0,0,0,0,0,288446.65625,201848.28125,385085.0625,1178263.125,1114174.875,1272236.25,100,"bp|C13 isotope #1",0.863117400134944,null,1452790.125,"p1708",0.999330659748671]
[331.323750173719,442.665732828776,706791.1875,719557.4375,852794.25,108891.59375,129822.3359375,112635.3359375,115278.2265625,119466.515625,117822.9375,1169819.625,9926115,{"v":11925645,"d":"1.19E+07"},836496.1875,737745.75,759306.3125,101,"bp",0.985973218068979,1,11925645,"p1709",1.0000000000000002,"331:100_331:100_332:27_265:11"]
[331.323741459673,442.499133300781,733343.5625,752382.75,945126,108891.59375,129822.3359375,112635.3359375,115278.2265625,119466.515625,117822.9375,1172182.75,9926115,{"v":11925645,"d":"1.19E+07"},836496.1875,737745.75,759306.3125,101,"centroid artefact",0.890152943773683,null,11925645,"p1710",0.9999776308482877]
[332.327117075084,441.879732259114,153110.65625,247343.3125,223045.578125,26765.166015625,39424.07421875,36904.20703125,29939.2734375,31161.509765625,32020.724609375,305770.5,2273993.5,3186927.75,220952.125,239606.484375,210632.734375,101,"bp|C13 isotope #1",0.965368253615885,null,3186927.75,"p1711",0.9962120655098101]
[265.08590389628,446.108222113715,139363.171875,213266.046875,137262.6875,0,0,0,0,0,0,377833.0625,948779.3125,1317211.25,118201.4375,210125.453125,173224.90625,101,"fragment?",0.934470201275961,null,1317211.25,"p1712",0.9755653315289152]
[145.973045488663,513.299670410156,7795546,7042109,6932032,{"v":11314810,"d":"1.13E+07"},{"v":11858352,"d":"1.19E+07"},{"v":11810601,"d":"1.18E+07"},{"v":10228068,"d":"1.02E+07"},{"v":10275218,"d":"1.03E+07"},{"v":10403754,"d":"1.04E+07"},8195455,8543565,7529165.5,7636492.5,7621180.5,7227390.5,102,"bp",0.979147636299735,1,11858352,"p1713",1,"146:100"]
[176.047377445147,239.582534790039,3371696,3018174,2716633.75,7032754,9943670,8871077,{"v":11827720,"d":"1.18E+07"},{"v":10225853,"d":"1.02E+07"},{"v":11348278,"d":"1.13E+07"},1819060.75,3260504,2042381.875,2797553.5,2115930.25,2283285.5,103,"bp",0.957059742205914,1,11827720,"p1714",1.0000000000000002,"176:100_222:89_148:24_177:11_223:10_189:9_194:7"]
[222.089208511263,239.577866617838,2319894.75,2258802.25,1818204.75,6410632,8941756,8233841,{"v":10032011,"d":"1.00E+07"},9131923,{"v":10506925,"d":"1.05E+07"},2077240.25,3172454.25,1656529.375,2395038,1682185.25,1927034.625,103,"potential bp",0.958933478427635,null,10506925,"p1715",0.995004812132687]
[148.016077999993,239.34426574707,845045,434314.65625,637518.5,1454418,1975599.5,1852471.25,2788896.5,2379621.25,2735991.25,383613.4375,691103.6875,227961.578125,788338.6875,275173.46875,633217.625,103,"natural alkane chains",0.957224520534033,null,2788896.5,"p1716",0.9854153757607459]
[177.050691955843,239.939334445529,0,262867.5,212661.109375,748256.9375,1063910.75,1027341.125,1337705.5,1141141.75,1301192,0,0,0,209314.765625,0,0,103,"bp|C13 isotope #1",0.949205423816164,null,1337705.5,"p1717",0.9857775459898096]
[223.09251539869,239.45975112915,0,0,259975.34375,813320.625,1118927.875,1023533.875,1213063,1133867.125,1220284.375,0,0,0,310073.34375,0,0,103,"potential bp|C13 isotope #1",0.956320383136775,null,1220284.375,"p1718",0.9752316234705094]
[189.042599571225,242.354843139648,233024.3125,260464.59375,176892.890625,695085.5625,824687.5,906015.5625,1012619.1875,919148.5625,998947.6875,205457.703125,214804.484375,0,209232.9375,241168.125,0,103,"potential bp",0.965866265179812,null,1012619.1875,"p1719",0.9766144046518123]
[194.057998080441,239.578286307198,0,0,0,563076.0625,690155.5625,674000.0625,789162.75,655878.625,768998.375,0,0,0,245268.375,0,0,103,"plus h2o",0.951263109264079,null,789162.75,"p1720",0.9699866410422471]
[386.185450165407,237.297999064127,0,0,0,316331.875,392997.9375,388892.9375,525527.75,407463.09375,418465.5,0,0,0,0,0,0,103,"potential bp",0.949840630486374,null,525527.75,"p1721",0.9847096965052844]
[244.071063369893,239.456502278645,0,0,0,344231.9375,495291.90625,427395.03125,465702.9375,479183.625,513732.53125,0,0,0,0,0,0,103,"potential bp",0.951710374407487,null,513732.53125,"p1722",0.981251678074138]
[403.212032847682,237.971168518066,0,0,0,256211.234375,347779.9375,339508.1875,405807.1875,371368.25,361294.65625,0,0,0,0,0,0,103,"potential bp",0.966148508587984,null,405807.1875,"p1723",0.9854999768229268]
[331.272138649908,236.590998331705,0,0,0,142847.953125,228690.859375,220816.359375,261746.015625,310922.59375,280792.59375,0,0,0,0,0,0,103,"potential bp",0.961630289349868,null,310922.59375,"p1724",0.9811553307197467]
[193.073850221298,239.242167154947,0,0,0,164568.40625,236201.390625,241906.84375,291981.125,240046.703125,251526.421875,0,0,0,0,0,0,103,"2M+NH3",0.945554616577945,null,291981.125,"p1725",0.9868922135962858]
[327.997775196612,234.646001180013,0,0,0,166050.46875,222615.03125,235223.0625,285513.03125,236162.609375,229072.5625,0,0,0,0,0,0,103,"potential bp",0.968436622556466,null,285513.03125,"p1726",0.9831985697176157]
[149.019408467514,239.45883433024,0,0,0,119270.6328125,172336.109375,172728.9375,261416.4375,194605.3125,205403.125,0,0,0,0,0,0,103,"natural alkane chains|C13 isotope #1",0.93419627906185,null,261416.4375,"p1727",0.98887981347228]
[248.198653148336,242.366836547851,0,0,0,78563.2421875,119332.265625,123271.171875,189696.265625,170802.21875,146004.15625,0,0,0,0,0,0,103,"potential bp",0.939314450062711,null,189696.265625,"p1728",0.9825422994547391]
[190.172126877481,236.830329895019,0,0,0,67245,115511.5859375,126179.8046875,164235.203125,113275.1171875,119687.2109375,0,0,0,0,0,0,103,"potential bp",0.933947113686412,null,164235.203125,"p1729",0.9807338072488627]
[245.126203695674,242.182001749674,0,0,0,95034.46875,120727.9296875,120377.71875,161358.6875,138069.265625,155842.625,0,0,0,0,0,0,103,"potential bp",0.935750943328779,null,161358.6875,"p1730",0.9906276369514756]
[229.167776979032,241.903500874837,0,0,0,87651.5390625,117865.5703125,116995.46875,127621.5390625,139505.90625,129911.6171875,0,0,0,0,0,0,103,"potential bp",0.944346296064906,null,139505.90625,"p1731",0.9814287247442538]
[208.18272552494,239.923833211263,0,0,0,85948.265625,97128.4140625,93214.7578125,125414.953125,102245.3046875,106136.7109375,0,0,0,0,0,0,103,"potential bp",0.927782191072574,null,125414.953125,"p1732",0.982474354312281]
[387.188839744159,239.039166768391,0,0,0,65276.08203125,95219.2421875,84489.0625,124554.9609375,102855.2578125,85795.5859375,0,0,0,0,0,0,103,"potential bp|C13 isotope #1",0.946337271900403,null,124554.9609375,"p1733",0.9813791857840735]
[408.167192126798,238.607500712076,0,0,0,66774.6484375,91173.0625,74914.546875,107452.609375,116755.8984375,85490.828125,0,0,0,0,0,0,103,"potential bp",0.939871900586118,null,116755.8984375,"p1734",0.9747084741186531]
[190.045947697103,239.461502075195,0,0,0,73107.6796875,97655.796875,97096.7890625,110606.984375,97900.875,107082.859375,0,0,0,0,0,0,103,"potential bp|C13 isotope #1",0.914664066029255,null,110606.984375,"p1735",0.9853250105757391]
[285.09748169523,238.811999003092,0,0,0,61803,87808.4765625,79999.8203125,97993.25,81453.1875,106153.90625,0,0,0,0,0,0,103,"potential bp",0.920660069878078,null,106153.90625,"p1736",0.9882851379177314]
[287.209504223574,239.922833760579,0,0,0,62978.21484375,67318.9921875,94673.40625,93174.453125,91212.65625,80083.125,0,0,0,0,0,0,103,"285.19+H2",0.927790981352753,null,94673.40625,"p1737",0.9655502608962998]
[404.215494154535,238.392333984375,0,0,0,63408.9296875,93726.5703125,91293.1015625,77090.3203125,81412.9609375,89815.1875,0,0,0,0,0,0,103,"potential bp|C13 isotope #1",0.908038846204006,null,93726.5703125,"p1738",0.9641702613604226]
[204.136220920296,239.035334269205,0,0,0,48778.77734375,57345.91015625,61467.65234375,64659.3203125,74390.390625,90349.0546875,0,0,0,0,0,0,103,"potential bp",0.882028175198489,null,90349.0546875,"p1739",0.9735805424254946]
[265.225060542387,241.477335611979,0,0,0,41452.9765625,54899.3046875,59283.92578125,68100.25,69321.234375,87459.46875,0,0,0,0,0,0,103,"potential bp",0.908227083523877,null,87459.46875,"p1740",0.9813021072891277]
[301.1888243061,239.706001281738,0,0,0,49229.9375,58784.08203125,57005.20703125,83851.4765625,69584.0703125,85852.5078125,0,0,0,0,0,0,103,"299.17+H2",0.921267039873497,null,85852.5078125,"p1741",0.9888480078082842]
[256.182433486574,239.074170430501,0,0,0,51137.79296875,73533.375,70443.53125,83826.2265625,80986.2578125,63363.80078125,0,0,0,0,0,0,103,"potential bp",0.918356084993119,null,83826.2265625,"p1742",0.9755924915356862]
[195.061386607783,239.241500854492,0,0,0,52169.359375,71849.0390625,80734.9140625,69533.2109375,67289.6640625,83009.828125,0,0,0,0,0,0,103,"plus h2o|C13 isotope #1",0.910729561831001,null,83009.828125,"p1743",0.9698274646665913]
[299.17316361612,238.361999511718,0,0,0,46533.09765625,55919.30078125,54956.35546875,49909.5625,77936.3515625,64512.109375,0,0,0,0,0,0,103,"301.19-H2",0.845977354382725,null,77936.3515625,"p1744",0.9542252481564562]
[245.074351332482,239.919835408528,0,0,0,42205.74609375,69414.046875,57720.78515625,72971.2734375,59281.734375,64192.3046875,0,0,0,0,0,0,103,"potential bp|C13 isotope #1",0.904079829772443,null,72971.2734375,"p1745",0.9857509443436258]
[271.178148963276,239.241167704264,0,0,0,38395.1015625,52069.234375,57411.55859375,63562.0625,71293.5390625,56782.12890625,0,0,0,0,0,0,103,"potential bp|N15 isotope #1",0.922769632810486,null,71293.5390625,"p1746",0.9756842295918504]
[270.182722945049,241.232668558756,0,0,0,49063.94140625,51999.546875,59605.5859375,60929.58984375,69870.078125,69877.84375,0,0,0,0,0,0,103,"potential bp",0.936256299077732,null,69877.84375,"p1747",0.973254013813632]
[260.044850801771,240.834665934244,0,0,0,39092.375,50087.734375,67565.5859375,64622.83984375,54063.640625,68576.234375,0,0,0,0,0,0,103,"potential bp",0.906469527792101,null,68576.234375,"p1748",0.9739664715597971]
[431.243217976108,237.497332255045,0,0,0,34128.265625,38122.9140625,38542.8359375,64402.1484375,62196.66796875,41044.515625,0,0,0,0,0,0,103,"potential bp",0.850020716476998,null,64402.1484375,"p1749",0.9622194602387593]
[228.099786895223,242.637334187825,0,0,0,42827.97265625,49648.5,49767.4296875,54813.58984375,53909.1796875,62984.140625,0,0,0,0,0,0,103,"potential bp",0.876947802803115,null,62984.140625,"p1750",0.9805647726258688]
[128.120094250316,241.018501281738,0,0,0,45923.76171875,55923.5390625,59356.265625,54287.9296875,49283.046875,49754.7890625,0,0,0,0,0,0,103,"fragment?",0.868140145510558,null,59356.265625,"p1751",0.9577795272366108]
[178.051291326139,239.457168579101,0,0,0,35472.54296875,39548.19921875,45854.203125,52749.95703125,41749.82421875,56684.8515625,0,0,0,0,0,0,103,"bp|O18 isotope #1",0.865487426071622,null,56684.8515625,"p1752",0.9809887933446904]
[273.193759531338,241.140670776367,0,0,0,33245.7265625,45057.8203125,33169.91015625,53821.08984375,53981.29296875,49646.6875,0,0,0,0,0,0,103,"271.18+H2",0.931430639338287,null,53981.29296875,"p1753",0.9848955889510235]
[240.172338977529,240.381167093912,0,0,0,26068.302734375,34556.20703125,50908.1015625,41709.5234375,43587.65234375,38318.44921875,0,0,0,0,0,0,103,"potential bp",0.826845101476757,null,50908.1015625,"p1754",0.9544630914907687]
[331.199197800629,244.872166951497,0,0,0,25645.609375,36331.8671875,35268.05078125,46978.8359375,50100.09375,31868.455078125,0,0,0,0,0,0,103,"potential bp",0.875077125680734,null,50100.09375,"p1755",0.9659284457596002]
[271.214502091809,236.806332906087,0,0,0,31331.46875,33549.2421875,32026.376953125,49902.875,44407.671875,37353.65625,0,0,0,0,0,0,103,"potential bp",0.887947360459329,null,49902.875,"p1756",0.9775335315906342]
[285.19371857857,239.442166646321,0,0,0,27796.708984375,42434.31640625,34781.28515625,36431.31640625,40725.12890625,49710.20703125,0,0,0,0,0,0,103,"287.21-H2",0.823601737004779,null,49710.20703125,"p1757",0.9765876382984714]
[333.17846813883,242.836667378743,0,0,0,25678.53125,36409.14453125,34374.42578125,45206.05078125,42985.94140625,42516.65234375,0,0,0,0,0,0,103,"potential bp",0.870818697960887,null,45206.05078125,"p1758",0.990316380492628]
[227.224878611809,237.718167622884,0,0,0,35607.421875,38832.34765625,44515.5625,44735.87109375,35607.140625,37880.27734375,0,0,0,0,0,0,103,"potential bp",0.907568715926591,null,44735.87109375,"p1759",0.9606955480363275]
[345.214910546602,240.828666687011,0,0,0,25520.748046875,44412.296875,36057.953125,43704.97265625,42364.23828125,37487.12109375,0,0,0,0,0,0,103,"potential bp",0.827372040973259,null,44412.296875,"p1760",0.9808419408850677]
[321.178568654473,241.931831359863,0,0,0,22927.93359375,31517.9609375,43991.65625,38555.078125,34825.75390625,34568.71875,0,0,0,0,0,0,103,"potential bp",0.835888393481856,null,43991.65625,"p1761",0.9619705038583577]
[143.974897666788,1418.70692795973,{"v":11252278,"d":"1.13E+07"},9017747,9091257,0,0,7613873,{"v":10705459,"d":"1.07E+07"},{"v":11074709,"d":"1.11E+07"},{"v":10733692,"d":"1.07E+07"},{"v":11190415,"d":"1.12E+07"},{"v":11065404,"d":"1.11E+07"},{"v":10330490,"d":"1.03E+07"},{"v":11586413,"d":"1.16E+07"},{"v":11567024,"d":"1.16E+07"},{"v":11188025,"d":"1.12E+07"},104,"bp",0.939415756125701,1,11586413,"p1762",0.9999999999999999,"144:100"]
[151.04944187896,1422.41934407552,115201.0859375,102372.4453125,105496,82389.484375,45136.4609375,68611.71875,95971.421875,97492.0703125,93252.8515625,121921.140625,116193.375,92014.75,114290.046875,134638.21875,112588.4921875,104,"potential bp",0.952790375821862,null,134638.21875,"p1763",0.7713148420900068]
[147.053146689555,585.33516438802,{"v":11461343,"d":"1.15E+07"},9097480,9038423,0,0,0,46574.55859375,39249.2890625,41302.0625,6882196,8580249,9522920,9191401,9388703,8599451,105,"bp",0.97532957661325,1,11461343,"p1764",1,"147:100"]
[169.073917043252,448.671086629231,5820129,7802651.5,{"v":10080590,"d":"1.01E+07"},0,0,0,96012.828125,58851.7734375,52710.51953125,628146.75,545956.25,739543.0625,9452865,{"v":11434082,"d":"1.14E+07"},8159061,106,"bp",0.909001486872214,1,11434082,"p1765",1.0000000000000002,"169:100_328:26_139:10"]
[328.247319981277,448.78133477105,2351141,2943900.5,2653925.25,0,0,0,0,0,0,1333478,1121942,1637329.875,1948590.25,2391827.75,2802437.25,106,"potential bp",0.980339821066888,null,2943900.5,"p1766",0.8613064793217413]
[139.074559421626,448.795417785644,841957.75,927366.5625,1193642.375,0,0,0,16170.0771484375,11909.5078125,15347.7099609375,113862.75,113635.6640625,175990.484375,658162.875,884529.25,907325.0625,106,"fragment?",0.94710197663888,null,1193642.375,"p1767",0.9487659851934778]
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[256.105748702704,525.077107747395,8206235.5,7717468.5,9612177,0,0,0,0,0,0,1148952,896389.375,2432584,5956865,6453320,5700547.5,115,"bp",0.972533731607931,1,9612177,"p1804",1,"256:100_211:93_218:76_259:56_245:48_199:44_240:31_220:31_105:23_281:16_283:15_221:14_182:13_196:13_257:13_278:12_233:10_252:8_219:8_219:8_291:7_212:7_247:7_260:6"]
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[220.121181373421,528.256774902343,2621079.25,2805337,2590058.5,0,0,0,0,0,0,2081664.875,2166771,2934719.25,2116246.75,2555648.25,2904350.5,115,"fragment?",0.969425791196741,null,2934719.25,"p1811",0.7880579587509238]
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[221.077587466951,528.119106716579,1228754.5,1048169.5625,1249346.75,0,0,0,0,0,0,1017266.1875,1048786,1078041.25,1376727.75,1095483.875,1077163.75,115,"fragment?",0.95050394959749,null,1376727.75,"p1815",0.7984632866449972]
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[278.087580443881,525.631666395399,1172006.125,961004.875,1040662,0,0,0,0,0,0,248340.8125,229905.8125,351448.09375,946813.1875,947438.6875,752589.6875,115,"2M+Na",0.943868778983713,null,1172006.125,"p1819",0.9817789953001613]
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[219.093546609822,524.647891574435,636897.9375,728617.625,662357.6875,0,0,0,0,0,0,562485.5,418696.71875,597208.3125,529784.125,197684.125,557987.0625,115,"fragment?|C13 isotope #1",0.9183853659421,null,728617.625,"p1823",0.765591715641209]
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[212.073979415335,525.218661838107,594184.625,686856.25,590599.75,0,0,0,0,0,0,319821.9375,184758.78125,153764.171875,438245.375,489866.625,646659.875,115,"fragment?|C13 isotope #1",0.919245639019446,null,686856.25,"p1825",0.9378031684409867]
[247.116716034858,529.098002115885,464272.03125,601213.1875,510758.59375,0,0,0,0,0,0,390257.6875,343032.09375,443510.8125,488942.40625,499375.46875,657119.9375,115,"fragment?",0.933802000597379,null,657119.9375,"p1826",0.8391308562298445]
[260.120042699968,529.229885525173,506556.5625,560330,565076.125,0,0,0,0,0,0,450543.375,440626.40625,504297.875,465351.6875,576956.5,543933,115,"potential bp|C13 isotope #1",0.905139186414105,null,576956.5,"p1827",0.816074415450343]
[206.080537196076,522.726331922743,432762.5625,447194.8125,458146.625,0,0,0,0,0,0,515845.25,373093.03125,362034.0625,440140.78125,501827.21875,460749.84375,115,"fragment?",0.908870831105894,null,515845.25,"p1828",0.7709155835853391]
[274.078896490237,524.938557942708,482132.1875,412298.65625,329596,0,0,0,0,0,0,269883.28125,210245.125,148654.3125,403142.75,321060.78125,367856.71875,115,"potential bp",0.902184579564628,null,482132.1875,"p1829",0.892012397950437]
[221.124538550937,527.569098578559,400901.09375,334308.59375,320217.09375,0,0,0,0,0,0,312147.4375,293676.65625,333452.21875,339114.21875,393589.65625,385180.25,115,"fragment?|C13 isotope #1",0.874544400920284,null,400901.09375,"p1830",0.795753408726879]
[219.110696749936,493.119868977864,7301295.5,7244797,9289928,13688.7392578125,12827.0517578125,13901.869140625,25214.6328125,15579.48828125,24336.16796875,837375.0625,205268.390625,324118.28125,5311698,5991366.5,5748154.5,116,"bp",0.985445296808208,1,9289928,"p1831",1.0000000000000002,"219:100"]
[400.106617749476,487.701838175455,296696.78125,331694.375,238276.125,0,0,0,0,0,0,0,0,0,228390.546875,232106.1875,190528.546875,116,"potential bp",0.823140455119322,null,331694.375,"p1832",0.9614587912551049]
[494.237739155308,487.610002305772,240609.90625,267203.53125,242496.765625,0,0,0,0,0,0,124235.78125,121967.1640625,263484.15625,252935.484375,203619.390625,151700.03125,116,"potential bp",0.866048814412282,null,267203.53125,"p1833",0.7720891858152604]
[206.151857504959,258.344065348307,8509742,6854607.5,7639942.5,3853009.75,4751988.5,4834193.5,8419454,8324153.5,8520537,6806441.5,8874106,9036521,6664287,4521016,4512723,117,"bp",0.97472872524726,1,9036521,"p1834",1,"206:100_223:40_207:11_130:10"]
[223.178335794799,258.205999755859,3415020.25,2987968.25,2950837,1552978.875,1987338.125,2107591.5,3510374.5,3519867,3634896.75,2716894.5,3269300.75,3560864.25,2879986,2142333,1584113.125,117,"2M+NH3",0.966439896002507,null,3634896.75,"p1835",0.9710296252556856]
[207.155195025854,258.427331542968,1036401.9375,735036.625,897805.0625,403229.03125,451778.5,529398.4375,869490.1875,880918.75,824398.1875,1018172.125,1009764.4375,931342.375,729990.625,534360.6875,476510.21875,117,"bp|C13 isotope #1",0.96307744024503,null,1036401.9375,"p1836",0.9130572907324758]
[130.099388217372,258.444399007161,786537.0625,589061.6875,724160.75,248188.9375,284685.1875,309147.5625,478349.3125,521980.40625,488791.09375,674615.125,883164.8125,838126.9375,578331.875,366953.40625,179086.234375,117,"fragment?",0.961605927964329,null,883164.8125,"p1837",0.831549013335111]
[172.121263738646,505.925003051757,7495792,8741506,7783387,0,0,0,42439.8046875,31676.626953125,25251.380859375,7881600.5,6723997.5,8724400,5975698.5,7385754,8935244,118,"bp",0.970231565089138,1,8935244,"p1838",1,"172:100_145:19_175:8_99:8"]
[145.073903725991,508.214937337239,1694565.625,1430971.75,1370465.25,22027.65234375,21523.462890625,11297.5693359375,121897.421875,93990.3984375,89066.7578125,1149738.875,1104815.125,1335996,1196346.5,1266292.375,1545777.875,118,"fragment?",0.944148712365882,null,1694565.625,"p1839",0.9780033941860756]
[175.084531069512,502.288330078125,691690.25,724327.4375,653529.375,0,0,0,11218.4453125,10527.599609375,11659.4345703125,536295.8125,486102.5,597006.9375,561702,594446.5625,634007.6875,118,"potential bp",0.888600964245196,null,724327.4375,"p1840",0.9840078060350966]
[99.0320002671157,503.356805419921,708628.25,515457.09375,678514.4375,29904.365234375,24919.509765625,25071.306640625,35538.953125,30990.638671875,27649.193359375,402990.96875,314961.8125,539561.9375,394567.28125,614351.8125,508188.34375,118,"fragment?",0.940620257116754,null,708628.25,"p1841",0.9335731640913385]
[286.163899666421,505.229665120442,291980.5625,382189.59375,459151.1875,0,0,0,0,0,0,87231.59375,102045.4765625,104262.0234375,317740.25,400536.8125,429075.90625,118,"potential bp",0.930661217129291,null,459151.1875,"p1842",0.7890159312089647]
[285.101651296911,505.630116780598,266900.3125,213012.453125,212778.59375,0,0,0,0,0,0,189882.90625,180736.671875,166261.0625,224926.171875,278918.1875,218202.03125,118,"potential bp",0.852105321155704,null,278918.1875,"p1843",0.9411434822912466]
[171.125909268995,503.348268636067,213662.296875,246019.609375,263689.78125,29936.515625,22930.255859375,15650.162109375,28514.27734375,15263.7412109375,15270.41796875,147736.234375,119693.1015625,144503.46875,145043.859375,148266.828125,223017.34375,118,"fragment?",0.899901023585284,null,263689.78125,"p1844",0.9232772038607908]
[175.120904099696,699.475443522135,8701684,7916526,8562438,0,0,0,0,0,0,7506465,6789624,8367606.5,7904305.5,8926167,8804250,119,"bp",0.965164268073517,1,8926167,"p1845",1,"175:100_177:65_166:60_238:58_190:34_344:25_446:24_199:18_240:15"]
[177.100158122177,698.65300157335,5775043.5,4543834,5163728,0,0,0,0,0,0,4820994,4375003.5,5715093.5,5010262.5,5235840.5,5031466,119,"potential bp",0.96661332344008,null,5775043.5,"p1846",0.9951516287864761]
[166.074262645583,699.286493937174,4556219,5138810,5016381,0,0,0,269720.03125,141521.109375,105154.25,5391435.5,4770902.5,5324573,4265219,5353681.5,5136500,119,"fragment?",0.944012577796814,null,5391435.5,"p1847",0.9874900690137605]
[238.131679131064,694.586002604166,4112885.25,3999372.5,4041519.75,140891.25,120607.4140625,116164.6796875,58611.609375,103205.90625,118481.8125,4723348,3676302.5,3980628,4418737.5,5189795,3842900.25,119,"potential bp",0.918422358879288,null,5189795,"p1848",0.9833469277483285]
[190.095314430129,698.924438476562,2933250.25,2521240.5,2701802.5,0,0,0,0,0,0,2440991.5,2232986.5,2330302.75,2329874.25,3068678.25,2656504.5,119,"potential bp",0.934905785231792,null,3068678.25,"p1849",0.9948974434545655]
[344.08886779554,696.45521375868,2255923,2023587,1738997.625,0,0,0,0,0,0,1359325.75,982365.125,1779733.25,1070644.875,1387640.125,2152803,119,"potential bp",0.896213741361306,null,2255923,"p1850",0.9458506466626246]
[446.129813994959,697.554558648003,1780644.25,1807140,2159295.75,0,0,0,0,0,0,1571329,1031674.1875,1886214.375,1175389.25,1582642.375,2157897.5,119,"potential bp",0.875568854429177,null,2159295.75,"p1851",0.9672714880712211]
[199.168553689897,698.378112792968,1259934.5,1179962.375,1464547.25,0,0,0,0,0,0,965099.5,854932.75,1620855.25,1167318.25,1370778.875,1283470.875,119,"potential bp",0.862629884597951,null,1620855.25,"p1852",0.9815744458873813]
[240.122122144989,698.104885525173,998017.1875,952118.25,1371154.375,0,0,0,0,0,0,1154316.375,1157178.75,1205107.125,1068523.875,1098703.5,1210926,119,"potential bp",0.871519042774442,null,1371154.375,"p1853",0.9809830863283505]
[192.155660268465,351.070933024088,437165.90625,867414.5,1215266,2311876.75,3352586.5,3269789.75,3138526,3455964.75,3009043,3378377.75,8894084,3710082,1602839.875,758207.125,3340409.75,120,"bp",0.86183778652823,1,8894084,"p1854",1,"192:100"]
[191.061652912537,391.847634055397,6440055,3360016.25,5332809,0,0,0,14949.6865234375,0,11835.0693359375,2691981.5,3408068.25,2329944.5,4075520.75,6416523.5,8787995,121,"bp",0.937424024648894,1,8787995,"p1855",0.9999999999999999,"191:100_230:37_294:13"]
[230.163044682774,387.333329942491,2025680,1866029.75,2305364,0,0,0,0,0,0,1273882,1856821.625,1084627.875,1744323.5,2651280.5,3291006.75,121,"potential bp",0.898104075543678,null,3291006.75,"p1856",0.9753240043808967]
[294.12497775431,386.491556803385,812536.25,900641.25,945487.75,0,0,0,0,0,0,693701.25,740507.625,1000190.375,707580.375,1156502,1057753.75,121,"potential bp",0.931553957034401,null,1156502,"p1857",0.8783709165768504]
[190.095325021075,787.509894476996,7311378.5,7897152,7909367,0,0,0,0,0,0,6866833.5,6057650,7261609.5,6445090,7260017,8735887,122,"bp",0.96738254359809,1,8735887,"p1858",1,"190:100_213:55_163:38_213:37_222:18_131:17_320:17_229:16_271:12_233:11_191:8_149:8_173:8_292:7"]
[213.05157635547,782.765889485677,1345683.125,3898831.5,4775706,0,0,0,0,0,0,3247249,1974690.125,3239447.25,2766908.25,3381966,451676.84375,122,"potential bp",0.978055654123838,null,4775706,"p1859",0.7961341935780716]
[163.084521474655,786.105417887369,2513314.25,2649910.25,2867432,0,0,0,31246.05859375,12781.552734375,12061.087890625,2198136.75,2040168,2364628.5,2044768.5,2362255.25,3286069.75,122,"HCN (nitrile compounds)",0.965057660433414,null,3286069.75,"p1860",0.9957765702140213]
[213.051563339385,783.631666395399,2103213,2819831.5,2873179,0,0,0,0,0,0,3247249,1974690.125,3239447.25,1558749.375,1717380.375,319839.21875,122,"potential bp",0.972766008380068,null,3247249,"p1861",0.8072665794831184]
[222.067407501347,784.698228624132,1218731.5,1347207.125,1179202.125,0,0,0,0,0,0,964919,901733.25,1547757.75,798510.875,971533.75,1269225.25,122,"+/-S (sulfur compounds)",0.965256177741074,null,1547757.75,"p1862",0.9715909479549627]
[131.058251676703,784.223419189453,1385634,1455028,1323676.625,0,0,0,93850.546875,68270.90625,61385.9609375,1024391.0625,878297.75,995100.875,1056112.125,1199456.5,1521691.5,122,"fragment?",0.930467222736479,null,1521691.5,"p1863",0.986555101709322]
[320.133117027267,786.101440429687,984524.0625,1103405.5,870175.3125,0,0,0,0,0,0,653492.375,694410.6875,1451414.625,549770.9375,899702.25,978770,122,"potential bp",0.954710116427893,null,1451414.625,"p1864",0.934366769542511]
[229.088486207233,786.388224283854,1111313.5,1355189.25,1044281.9375,0,0,0,0,0,0,856464.125,762718.875,1400469.5,838616.6875,1067850,1132441.875,122,"potential bp",0.972143373154374,null,1400469.5,"p1865",0.9729659748433183]
[271.127875766037,782.482672797309,534721,626749.0625,1045994.75,0,0,0,0,0,0,115444.8359375,125873.484375,167447.109375,657240.25,713502,594513.375,122,"potential bp",0.941221518558682,null,1045994.75,"p1866",0.7821402778246483]
[233.069702021981,784.18086344401,924994.75,796802.375,652484.5625,54099.31640625,58851.40625,50709.9765625,57436.44140625,48121.0234375,49109.7265625,691358.3125,857481.375,665401.1875,835617.25,753689.8125,666519.5,122,"potential bp",0.958732769030437,null,924994.75,"p1867",0.9489052646667719]
[191.098662302453,787.50166829427,549651.75,619277.25,731607.875,0,0,0,0,0,0,520528.1875,520689.6875,544569,494552.03125,467094.6875,643872.8125,122,"bp|C13 isotope #1",0.949584413837977,null,731607.875,"p1868",0.9884489363796242]
[149.068840691613,784.286560058593,627364.25,648443,586361.875,0,0,0,0,0,0,510137.15625,403031.21875,437841.25,530682.8125,507979.78125,687869.5,122,"2M+ACN+H",0.95092340574632,null,687869.5,"p1869",0.9878216048001636]
[173.068920006452,787.078443739149,451690.21875,657497.75,603519.625,0,0,0,0,0,0,478771.65625,482825.09375,578460.125,422537.46875,500183.71875,520163.375,122,"minus nh3",0.957554237578851,null,657497.75,"p1870",0.9833474469636188]
[292.076737961738,788.616665310329,571019.75,332679.90625,226966.234375,0,0,0,0,0,0,222510.453125,358208.1875,286930.3125,295339.46875,254475.875,550955.4375,122,"potential bp",0.949371826936144,null,571019.75,"p1871",0.8873950252326946]
[256.116997378543,784.991115993923,286680,300229.21875,337449.9375,0,0,0,0,0,0,435235.09375,327473.71875,351479.03125,314320.5625,376107.78125,438749.28125,122,"potential bp",0.923009821547518,null,438749.28125,"p1872",0.9722475263697543]
[215.049779793316,791.295993381076,143686.71875,273095.6875,341600.90625,0,0,0,0,0,0,247725.703125,127224.5,246712.171875,202769.3125,274313.875,134056.484375,122,"potential bp",0.948205243762942,null,341600.90625,"p1873",0.8968667364417472]
[214.054926209738,790.567884657118,166849.3125,269184.25,330097.84375,0,0,0,0,0,0,252823.1875,138886.203125,287371.875,194195.828125,227192.015625,123749.0390625,122,"potential bp|C13 isotope #1",0.918322014085984,null,330097.84375,"p1874",0.9012818212957181]
[164.087883542691,788.621670193142,211428.4375,161520.125,175174.234375,0,0,0,0,0,0,149823.203125,156280.546875,231422.21875,137612.234375,199838.5,185815.96875,122,"HCN (nitrile compounds)|C13 isotope #1",0.871253064201835,null,231422.21875,"p1875",0.9696135730999799]
[104.058600562873,784.968357631138,77112.7890625,82379.2265625,98305.3671875,26352.138671875,12085.048828125,10178.060546875,0,9273.7734375,9821.5966796875,63706.5546875,117467.703125,97653.8984375,77268.125,89523.046875,80899.0234375,122,"fragment?",0.847794114242384,null,117467.703125,"p1876",0.9237814535927011]
[228.147383926907,445.120918273925,3614101.25,4593472.5,8686611,0,0,0,16714.44140625,29191.083984375,29871.2421875,4279557,3597219,4968539,4298296.5,6800501.5,5160750,123,"bp",0.896688422790244,1,8686611,"p1877",1.0000000000000002,"228:100_198:40_190:31_183:13_130:9_97:8_217:7"]
[198.100521615651,441.428164164225,1962488.5,2628880.5,3492336.5,0,0,0,14446.1552734375,12827.5390625,11964.2314453125,672257.1875,509616.03125,545613.125,2241052.25,2656046.5,1879438.25,123,"fragment?",0.961741328423128,null,3492336.5,"p1878",0.8755105746469682]
[190.095332397112,444.941779242621,2458120.75,2695397,2597576.5,0,0,0,0,0,0,1274879.625,1556122.375,2021309.375,2179130.25,2703365.75,2336655.75,123,"fragment?",0.977815315528979,null,2703365.75,"p1879",0.924154341463674]
[183.100880554388,448.303248087565,863187.0625,822755.625,1087625.25,0,0,0,15550.91796875,26221.849609375,11415.611328125,260218.921875,356187.25,642385.6875,507197.34375,809067.6875,716480.125,123,"fragment?",0.958661077927452,null,1087625.25,"p1880",0.9234574789576263]
[130.11065572696,439.186130777994,448443.46875,634074.625,753692.1875,77995.2109375,96437.625,92493.7265625,112885.5390625,112567.71875,92267.109375,96183.4375,133989.53125,249481.671875,465499.90625,516190.28125,639414.0625,123,"fragment?",0.943425847137821,null,753692.1875,"p1881",0.8234964363592077]
[97.0527720104735,439.838923527644,541642.9375,656257.5,459759.1875,6315.6962890625,0,0,22882.220703125,26933.08984375,22074.189453125,375130.125,299132.34375,357867.03125,341153.59375,376397.96875,398019.03125,123,"fragment?",0.89931642368865,null,656257.5,"p1882",0.8393332869849291]
[217.114396403317,446.00200398763,480105.3125,579010.3125,403982.71875,0,0,0,0,0,0,561761.0625,435935.40625,585514.375,319830.625,472193.875,629013.5,123,"fragment?",0.92405501254926,null,629013.5,"p1883",0.841736571195902]
[191.098702963516,444.820553249782,230900.015625,273250.1875,230401.65625,0,0,0,0,0,0,128433.6953125,160579.21875,174488.5625,174711.40625,207703.828125,219717.03125,123,"fragment?|C13 isotope #1",0.823400545872654,null,273250.1875,"p1884",0.8976102439309898]
[113.04772353678,521.387864176432,4856068.5,5531404,5198347,8301.5703125,9704.1337890625,10482.873046875,69466.890625,60893.890625,59973.92578125,3446516.25,6249091,8371307.5,5326420,5006431,5710792,124,"bp",0.974695946179663,1,8371307.5,"p1885",1,"113:100_208:79"]
[208.096078891904,516.775006103515,3260506.5,3648358.25,793659.6875,0,0,0,13371.130859375,0,0,5814016,6579583,4234170.5,3281729.25,3252408,3289619.5,124,"potential bp",0.963059076743287,null,6579583,"p1886",0.7953672966043991]
[254.137647713848,524.934889051649,297060.03125,441475.34375,389947.9375,0,0,0,0,0,0,435887.65625,390390.96875,430453.75,279067.25,337828.78125,397597.21875,124,"potential bp",0.892572279538893,null,441475.34375,"p1887",0.9326200871054567]
[313.103877068046,526.599995930989,343330.75,262715.96875,289060.875,0,0,0,0,0,0,303082.625,289282.09375,271452.8125,310510.40625,259222.90625,196607.78125,124,"potential bp",0.892269923639337,null,343330.75,"p1888",0.8999034603799209]
[188.116098191091,694.955272327769,6203913,6372971,5711245,0,0,0,0,41565.96875,31371.240234375,8142899.5,5528635.5,7157491.5,5925846,6334489.5,5525609,125,"bp",0.89174010706051,1,8142899.5,"p1889",1,"188:100_211:57_201:27"]
[211.087846611664,690.927799479166,3261396.75,3026001.25,3024620.75,1932779.625,1743958,1912683.625,1369720,1689017.875,1602618.375,3308616.5,3325183.25,3104619,3503387.5,4681921,2612255.5,125,"potential bp",0.922178630780323,null,4681921,"p1890",0.8694196712247335]
[201.100113659734,696.457336425781,1933132.25,2224993.25,1802119.625,0,0,0,0,0,0,1262827.375,1276007.375,1619143.625,1833818.75,1921732.875,1540250.5,125,"potential bp",0.941905321193682,null,2224993.25,"p1891",0.9322908734784927]
[216.14742632428,680.450598144531,5346263.5,5600684,5208100,0,0,0,0,0,11141.712890625,5364784.5,4386950.5,7738467,5515486.5,7466918,7149914,126,"bp",0.95649713720373,1,7738467,"p1892",1,"216:100_166:80"]
[166.074234938676,676.249170939127,4386218.5,5071296,4327339,0,0,0,269720.03125,150192.84375,108160.1796875,5391435.5,4668362,6179622,5446117.5,4457185,4428581.5,126,"fragment?",0.947631422783558,null,6179622,"p1893",0.9556548017348493]
[192.155646066523,332.083333333333,315782.59375,522554.75,534604.625,2311876.75,3352586.5,3269789.75,3138526,2636975.25,3009043,1904897.25,7397568,2841274.75,2076755,843434.3125,3896262.5,127,"bp",0.986714110859753,1,7397568,"p1894",1.0000000000000002,"192:100_173:36_197:20_180:9"]
[173.141745506461,331.450998942057,227948.5625,135724.859375,185243.359375,294373.75,435808.125,517803.21875,427198.125,362486.6875,421939.125,424681.6875,2630001.75,392104.875,224967.953125,134679.359375,306750.53125,127,"fragment?",0.972006958386203,null,2630001.75,"p1895",0.84481283614709]
[197.045429531877,333.836270419034,0,0,0,238208.1875,373994.0625,375336.65625,332305.15625,335798.21875,354665.625,147515.6875,1461352.125,95685.5390625,61567.140625,0,137966.234375,127,"potential bp",0.969602926998688,null,1461352.125,"p1896",0.900741925292687]
[180.018796073264,336.061398315429,0,0,0,111459.921875,181406.453125,188682.234375,177095.078125,172391.953125,181210.015625,72970.671875,662768.9375,57444,0,0,46641.8515625,127,"fragment?",0.935512687599108,null,662768.9375,"p1897",0.8936759236371868]
[210.079418687224,311.343332926432,6214023.5,7340249.5,6925340,0,0,0,0,0,0,893445.4375,762684.875,890322.8125,5952004.5,6806074,6811377.5,128,"bp",0.986575542578925,1,7340249.5,"p1898",1.0000000000000002,"210:100"]
[133.110258030152,803.202604166666,304725.46875,555013.625,863671.5625,607404,844610.375,798694.875,834269.4375,933465.25,931182.4375,1344790,7264541.5,1376954.125,721130.8125,358850.8125,1660494.5,129,"bp",0.986152402238316,1,7264541.5,"p1899",1,"133:100_133:100"]
[133.110246846673,804.753271484375,297100.53125,555013.625,817729.125,607404,679771.0625,778712.6875,784160.5625,933465.25,801384.8125,1344790,7264541.5,1304816.5,721130.8125,329312.75,1660494.5,129,"centroid artefact",0.981397825279859,null,7264541.5,"p1900",0.9995543263873763]
[115.099716020568,972.225862630208,6467192,7034855.5,6447682,17457.53515625,21401.6796875,16854.18359375,253450.625,50977.140625,23556.61328125,5646376,5030562,6350194.5,5318477,6316628,7114634.5,130,"bp",0.993492710835191,1,7114634.5,"p1901",1,"115:100_115:11_167:10_97:7"]
[115.074568111893,968.784928385416,521378.0625,573635.3125,748609.75,5461.11083984375,7831.00830078125,8174.71533203125,16830.880859375,6488.96484375,7373.1103515625,670412.8125,409942,667908.6875,762996.5,727169.8125,324569.03125,130,"centroid artefact",0.977107666852664,null,762996.5,"p1902",0.9036226124808684]
[167.09465710948,966.610081990559,682516.4375,689913.5,716057.5,0,0,0,84338.8671875,17580.685546875,17016.009765625,261211.453125,79881.5234375,50074.53125,497193.84375,686956.125,697683.25,130,"potential bp",0.982092200297969,null,716057.5,"p1903",0.8061542927615605]
[96.984011516542,974.309798177083,398851.59375,453136.875,378888.96875,182769.203125,202957.15625,195213.8125,385950.3125,341585.375,312907.1875,367808.8125,477831.65625,408310.03125,338710.15625,462500.1875,425889.5625,130,"fragment?",0.814094035806682,null,477831.65625,"p1904",0.7614191310060529]
[265.17886009679,975.65010579427,227954.515625,306874.03125,208006.484375,0,0,0,0,0,0,259729.578125,139491.484375,165059.171875,190217.890625,202881.0625,259772.765625,130,"potential bp",0.815794410115216,null,306874.03125,"p1905",0.9658740319891554]
[170.069168959315,723.253823020241,7036597,5413945.5,5561151,0,0,0,0,14053.533203125,22630.74609375,6107978.5,4587327.5,4315799,5024335,6983625.5,6515642.5,131,"bp",0.958333844023035,1,7036597,"p1906",1,"170:100_170:73"]
[170.105550115724,718.799527994791,4052387.25,4054642,3781605.25,669539.5625,682216.625,654822.75,648641.75,652770.375,685141.25,4127136.25,5115049.5,4530147.5,2840680.25,3542477.25,3676276.25,131,"centroid artefact",0.963142671641862,null,5115049.5,"p1907",0.904203621456898]
[273.168682242959,285.814110649956,6199996.5,5762921,5712633,0,0,0,0,0,0,4932271,4376454,6979682,4170240.5,4853756,4381292,132,"bp",0.937421414812556,1,6979682,"p1908",1,"273:100_214:73_274:63_331:36_314:36_228:34_549:29_180:15_274:14_157:13_226:13_550:11_215:9_200:8_275:8_340:7_255:7_142:7_329:7_157:6"]
[214.131833500073,287.713768592247,5121293,4842910.5,4923033,0,0,22474.869140625,115334.4609375,89749.8984375,93922.671875,3153572.75,2919371.75,5075206,3649438.5,4369446.5,3596345.75,132,"fragment?",0.944748174781707,null,5121293,"p1909",0.9867671699947288]
[274.152705704496,286.928005642361,3162510.75,3181103.25,2778514.75,0,0,0,0,0,0,2733584.5,2792698.5,4397825,2288170,2748793.75,2807672.75,132,"de-amination",0.955542873892969,null,4397825,"p1910",0.9892195679659981]
[331.210696691576,286.37367078993,1517821.75,1349100.5,1472250.5,0,0,0,0,0,0,1894768,1824764.625,2526855.25,999693.3125,1326439.625,1127023.125,132,"acetone condensation",0.949038561708146,null,2526855.25,"p1911",0.9484405809542373]
[314.10153882824,284.570444742838,1056987,884358.25,773339.8125,0,0,0,0,0,0,473415.75,1394922.375,2514709,293715.875,342677.46875,268172.1875,132,"potential bp",0.931814600630426,null,2514709,"p1912",0.7618967672004955]
[228.111055710999,287.347557915581,1668078.75,1283640.5,1321756.25,0,0,0,0,0,0,1468215.25,1293441.75,2389149.5,1127339.5,1306325.875,1015697.75,132,"fragment?",0.932992903068358,null,2389149.5,"p1913",0.9748903122162544]
[549.239941625046,285.396447075737,1239541.75,1057833.75,839286.0625,0,0,0,0,0,0,1535919.125,1345588,2035126.625,409468.5625,747638.1875,1006737.25,132,"potential bp",0.933460750484754,null,2035126.625,"p1914",0.9028650432691997]
[180.098016105816,284.78133477105,535307,457003.65625,553566.8125,0,0,0,0,0,0,473531.03125,529706.375,1063576.75,189775.1875,602384.6875,624996.6875,132,"fragment?",0.827628359614861,null,1063576.75,"p1915",0.9158748182431719]
[274.172020501589,285.956783718532,713663,993720,688859.0625,0,0,0,0,0,0,737102.1875,488212.625,809889.1875,492057.3125,649579.4375,640042.125,132,"bp|C13 isotope #1",0.883475767436661,null,993720,"p1916",0.9723676582417856]
[157.07396740146,289.376666259765,899493.6875,760545.625,660762.25,16932.072265625,23983.580078125,20499.046875,48210.3828125,35800.77734375,32280.5234375,500534.9375,676136.4375,613335.375,692649.4375,687202.75,654173.125,132,"fragment?",0.906959752879072,null,899493.6875,"p1917",0.9517400007303819]
[226.131783424108,289.602000645228,802263.6875,897862.4375,791810.1875,7713.71435546875,7186.1708984375,0,13150.962890625,11766.0361328125,9872.58203125,476597.03125,653859.75,868129.125,478081.21875,660790.875,690009.375,132,"fragment?",0.941432861059557,null,897862.4375,"p1918",0.9797046011870156]
[550.243416496117,285.259002685546,393392.125,391538.75,244747.4375,0,0,0,0,0,0,404573.875,373580.15625,749296.375,146319.359375,165814.234375,287002.78125,132,"potential bp|C13 isotope #1",0.868603237936865,null,749296.375,"p1919",0.8849509611072863]
[215.135199231434,287.345557318793,525283.5625,616289.1875,507515.28125,0,0,0,0,0,0,481498.25,304054.8125,628535.3125,368178.875,438046.53125,487262.96875,132,"fragment?|C13 isotope #1",0.924110006416498,null,628535.3125,"p1920",0.9849513837442536]
[200.09507703994,288.611111111111,427800.84375,377810.15625,504466,0,0,0,0,0,0,107738.3828125,116069.328125,198834.3125,375144.75,550849.25,244313.65625,132,"fragment?",0.940561698388279,null,550849.25,"p1921",0.7922989149835233]
[275.156339419727,286.376783582899,396695.6875,383387.8125,340069.6875,0,0,0,0,0,0,331309.1875,252118.28125,526495.375,337595.4375,471004.75,371601.84375,132,"de-amination|C13 isotope #1",0.834369660160742,null,526495.375,"p1922",0.970747688890023]
[340.163629852384,285.672115749782,447697.625,513618.40625,493048.125,0,0,0,0,0,0,287775.0625,314089.59375,484909.25,415920.59375,499735.75,398547.84375,132,"potential bp",0.890062256587112,null,513618.40625,"p1923",0.9675567076608385]
[255.158179156221,288.909600830078,218460.265625,333173.96875,290199.40625,34431.234375,32440.591796875,40337.08203125,45521.41796875,40360.734375,43941.9765625,202732.390625,248685.046875,498371.21875,226963.796875,228875.171875,178207.625,132,"minus h2o",0.914758831532858,null,498371.21875,"p1924",0.9223592947223799]
[142.074312646702,287.727069091796,402781.34375,379320.1875,404654,11873.3330078125,9789.2666015625,17080.603515625,55372.9375,56787.78125,52563.109375,339475.34375,293328.75,467069.5625,237379.21875,380525.34375,282065.625,132,"fragment?",0.881856099168254,null,467069.5625,"p1925",0.9891533816328308]
[329.329501513339,288.17010837131,466401.6875,365549.5,335432.5,0,0,0,0,0,0,184538.296875,97410.390625,119060.375,163696.640625,208480.640625,150898.4375,132,"potential bp",0.837313264736978,null,466401.6875,"p1926",0.8221966544213275]
[157.110346528791,286.179270426432,376160.09375,356110.875,424822.3125,41446.31640625,42374.7265625,43245.6875,82328.6015625,73531.765625,87217.6484375,119097.859375,201793.046875,297305.125,187361.796875,321555.78125,171075.3125,132,"fragment?",0.858166348972721,null,424822.3125,"p1927",0.8700393815012281]
[159.071816849944,283.321109347873,353864.84375,231846.421875,290702.09375,0,0,0,0,0,0,118667.8984375,102862.90625,317678.21875,233911.28125,227548.21875,192556.90625,132,"fragment?",0.897818581840749,null,353864.84375,"p1928",0.9394643618771419]
[197.105325349082,286.521201578776,258577.359375,235832.921875,254043.578125,16527.365234375,16074.7080078125,9977.599609375,24048.33984375,20600.08203125,14147.8740234375,128796.203125,219129.6875,299239,244559.984375,178369.21875,179880.375,132,"fragment?",0.845196348777398,null,299239,"p1929",0.9617462325568775]
[308.235049335536,229.672444661458,6385882.5,6497173,6873915,0,0,0,0,0,0,5103878.5,5455610.5,5017425,5371042,6778962,5824535.5,133,"bp",0.95338203468609,1,6873915,"p1930",0.9999999999999999,"308:100_910:91_924:84_336:65_925:47_896:46_911:44_952:41_882:39_236:38_431:38_278:38_356:27_897:27_883:26_280:25_260:25_349:25_373:23_953:23_385:23_309:23_322:22_938:21_912:17_294:17_337:15_926:15_501:14_939:12_393:12_601:11_457:11_234:10_455:10_305:9_332:9_279:8"]
[909.638339408224,231.508666992187,6276390,5433676,5894060,0,0,0,0,0,0,5060613.5,4295721,5728220,4895452,5838214.5,5124667.5,133,"potential bp",0.952527825456167,null,6276390,"p1931",0.9875456585740998]
[923.654086898882,230.935221354166,5276662,4878017,4642622,0,0,0,0,0,0,3853697.5,3371029.25,4942343,4814326.5,5740714,4099246.5,133,"potential bp",0.956366496798546,null,5740714,"p1932",0.9795959411891815]
[336.266280180863,227.321221245659,4445851.5,4078681.75,4232264.5,0,0,0,0,0,0,3646117.25,3642750.25,3681287.25,3475149.75,3785954.25,3497521.75,133,"natural alkane chains",0.953201846406861,null,4445851.5,"p1933",0.991596472483349]
[924.656987797969,231.076666937934,2769430.75,2391382,2988585.25,0,0,0,0,0,0,2610233,1900821.625,2640173.75,2382856,3230278,2183212,133,"potential bp|C13 isotope #1",0.951516126305374,null,3230278,"p1934",0.9803653692481255]
[895.622429586387,232.064002143012,3148494.25,2608082,2722628,0,0,0,0,0,0,2549708.5,1939631,2617921.5,2393929.5,2481908,2405660.25,133,"potential bp",0.935774374247043,null,3148494.25,"p1935",0.9801163672774263]
[910.641688882683,231.788109673394,2835045.5,3001076,3008238,0,0,0,0,0,0,2468277,2283407.75,2914400,2663230.75,3023190,2640556,133,"potential bp|C13 isotope #1",0.954210318363188,null,3023190,"p1936",0.9908697894140973]
[951.684827566334,231.071553548177,2646308.5,1883706.875,2131127,0,0,0,0,0,0,1753279.375,1805286.75,2134994,2232807,2786023.25,2025046.375,133,"potential bp",0.949234486539745,null,2786023.25,"p1937",0.9772709244918876]
[881.606657221521,232.640665690104,2569037.25,2471117.75,2459723,0,0,0,0,0,0,1984671.125,1871673.75,2699514,1950864.625,2018252.375,2186649.5,133,"potential bp",0.958547224704942,null,2699514,"p1938",0.9726011730575714]
[236.104826265783,233.808922400841,2643972,2396216.5,2637303.75,0,10661.4951171875,6572.69775390625,0,14548.646484375,25910.484375,1345896,1216725.5,1312561,2123375.5,2266536,2402263,133,"234.09+H2",0.90781884525409,null,2643972,"p1939",0.9620923504184288]
[431.194284240853,230.222998725043,901907.0625,1165289.875,1206468.25,0,0,0,0,0,0,1038148.8125,1051859.875,1075569,1936039.375,2324240.5,2635181.75,133,"potential bp",0.901754155141607,null,2635181.75,"p1940",0.8411527728231255]
[278.224375565056,230.527165730794,1837284.75,2092270.375,2019975,8318.4150390625,0,0,11861.888671875,0,12769.486328125,915595.875,1982600,920559.25,2289433.25,2607354,2358154.25,133,"fragment?",0.93994455094796,null,2607354,"p1941",0.938233071646778]
[356.162393083875,231.749221801757,1854049.5,1518187.5,1607496.875,0,0,0,0,0,0,1010981.5625,718227.875,985969.625,1392806.5,1605030,1812877,133,"potential bp",0.903330491437338,null,1854049.5,"p1942",0.9546841577007908]
[896.625611702088,231.639443291558,1576742,1279739.125,1839771,0,0,0,0,0,0,1414082,1033303.375,1358287.875,1238149.75,1158668.875,1249483,133,"potential bp|C13 isotope #1",0.929470996551357,null,1839771,"p1943",0.9683697018338522]
[882.609891444896,232.083111233181,1330992.375,1228525.125,1371282.875,0,0,0,0,0,0,1318413.5,1104162.25,1770880.25,957548.5,985249.9375,1180427.375,133,"potential bp|C13 isotope #1",0.865087262977887,null,1770880.25,"p1944",0.9309446559989948]
[280.203621981479,233.719199625651,1633306.875,1294009.75,1749696.375,20694.576171875,9281.775390625,12619.564453125,25520.736328125,14431.90234375,26571.720703125,754357.875,853838.875,847613.375,1380576.625,1648720.5,1518233.375,133,"natural alkane chains",0.920159005673293,null,1749696.375,"p1945",0.9589960809782749]
[260.213875253855,229.809999254014,980619.8125,1342228.375,1055606.125,0,0,0,0,0,0,460213.125,1091569.75,682913.875,1325007.375,1562298.5,1709758.75,133,"fragment?",0.927354038539883,null,1709758.75,"p1946",0.9122253173155243]
[349.318956491874,232.960533650716,1175133.875,1700545.5,1545724.375,61848.9140625,69988.2734375,79189.609375,72125.5390625,77461.8359375,86330.4140625,654931.125,715409.875,858546.9375,1125104,1507130.875,1570850.125,133,"potential bp",0.934988101982763,null,1700545.5,"p1947",0.9390522252263599]
[373.188876422812,231.623221503363,1609607.75,1389162.625,1336128,0,0,0,0,0,0,959857.25,828606.875,842274,1151562.5,1217647,1530469.25,133,"potential bp",0.9031039248079,null,1609607.75,"p1948",0.9681550829251752]
[952.688114802636,230.500445895724,1261807.25,1199381,1279542.5,0,0,0,0,0,0,1298880.375,1029466.8125,1253804.625,1231577.375,1589052.25,998959.5625,133,"potential bp|C13 isotope #1",0.918300257880824,null,1589052.25,"p1949",0.9779463694526787]
[385.188590577921,229.539666069878,1540151.5,1046139.5625,796809.8125,0,0,0,0,0,0,1570635.875,861539.1875,1054572.125,574075.9375,887412.75,1011808.4375,133,"potential bp",0.913819802789777,null,1570635.875,"p1950",0.8803657896750862]
[309.238353237165,229.947887844509,1213802.625,1567601.75,1259440.75,0,0,0,0,0,0,1038025.5,1050971.75,1169703.25,1078149.25,1365472.25,1156054.375,133,"bp|C13 isotope #1",0.915924264930165,null,1567601.75,"p1951",0.9896283980467708]
[322.250739320465,228.298110961914,1286739.5,1370256.75,1521609.5,0,0,0,0,0,0,1108308.75,1140196.5,1268780.875,1282269.25,1325878.125,1437255,133,"methylation (-H2O)",0.907775006058011,null,1521609.5,"p1952",0.9912361531190187]
[937.669435350091,230.929887559678,1230015.125,1210126,1202555.125,0,0,0,0,0,0,1018228.875,815923.625,1215349.5,1015281.3125,1410973.125,1011699.8125,133,"potential bp",0.947692785787517,null,1410973.125,"p1953",0.9837181795005471]
[911.644135296781,231.786665174696,899885.3125,915097,1192112.5,0,0,0,0,0,0,991247.875,878116.3125,1085123,830344.6875,983297.3125,778214.5625,133,"potential bp|C13 isotope #2",0.934318833442787,null,1192112.5,"p1954",0.972690765756883]
[294.219456712906,229.977866617838,928416.5625,918516.4375,1174286,14925.7060546875,16304.4521484375,10152.1298828125,25849.75,21256.04296875,20855.8984375,451734.5625,594441.25,420878.96875,623096.25,843553.1875,831841.5625,133,"methylation (-H2O)",0.890931347545194,null,1174286,"p1955",0.9538763018679479]
[337.26966382152,227.729999118381,1062815.875,974338.125,910519.5,0,0,0,0,0,0,832278.25,741183.5625,944337.125,761926.5625,916364,962990.625,133,"natural alkane chains|C13 isotope #1",0.905613008795621,null,1062815.875,"p1956",0.9846155020560411]
[925.660046430705,229.947219848632,956745.875,676581.0625,1019845.5625,0,0,0,0,0,0,764865.1875,679045.875,1025464,775627.5,920236.1875,768778.5625,133,"potential bp|C13 isotope #2",0.898006204336199,null,1025464,"p1957",0.9666176724914829]
[501.235974507064,231.485443115234,688175.5,465261.53125,511782.25,0,0,0,0,0,0,541017.375,666654.1875,395636.71875,596602.5625,724923.375,995692.125,133,"potential bp",0.867987871769671,null,995692.125,"p1958",0.9153969990216357]
[938.672767027647,230.521998087565,502327.96875,658513.0625,639786.875,0,0,0,0,0,0,499983.78125,472249.71875,677766.125,669890.4375,814372.875,598380.625,133,"potential bp|C13 isotope #1",0.850740302405743,null,814372.875,"p1959",0.9684492674845163]
[393.345445231825,231.659398396809,807243.625,665690.1875,507839.625,83692.546875,99511.8828125,87959.0546875,116087.3125,99260.125,99421.515625,227777.4375,380092.1875,304284.15625,442445.90625,558313.125,722909.1875,133,"potential bp",0.879195342953201,null,807243.625,"p1960",0.8751706104623194]
[601.288849169315,228.710776435004,404355.53125,531636.625,587454.75,0,0,0,0,0,0,482867.53125,526633.1875,290724.3125,598442.375,709693.75,784912.8125,133,"potential bp",0.870851168334041,null,784912.8125,"p1961",0.9381203768019429]
[457.210082839361,230.638668484158,744285.9375,522706.1875,404963.25,0,0,0,0,0,0,605102.1875,525204.875,447669.15625,441933.71875,621016.5625,582651.5625,133,"potential bp",0.901309720596225,null,744285.9375,"p1962",0.9533802295377131]
[234.089166205712,230.084667629665,546481,701206,582872.125,0,0,0,0,0,0,362044.71875,377453.28125,319814.40625,449889.78125,677954.6875,627205.1875,133,"236.10-H2",0.841558906383202,null,701206,"p1963",0.9682687035644016]
[455.301023927025,227.308444552951,369799.125,558040.1875,521252.96875,0,0,0,0,0,0,563708.625,615309.375,685600,322526.90625,425618.40625,426947.375,133,"potential bp",0.890247717243976,null,685600,"p1964",0.9052778382584965]
[305.292950882234,232.549267578125,581576.1875,448451.90625,588393.25,50076.59765625,60965.82421875,43109.9375,56543.0078125,53054.7890625,72407.2421875,248007.0625,292954.90625,374463.34375,492529.96875,625289.375,540967.125,133,"fragment?",0.909339891712686,null,625289.375,"p1965",0.9447684155458043]
[332.292605723381,232.237166086832,582916.8125,612106.9375,393278.03125,8156.4521484375,8703.0439453125,15981.3681640625,11668.9208984375,0,10488.80078125,156054.46875,0,0,537344.9375,473237.4375,489505.0625,133,"potential bp",0.890792021883022,null,612106.9375,"p1966",0.7680196075204453]
[279.227798165578,229.823221842447,414914.90625,449120.71875,524369.5,0,0,0,0,0,0,176532.578125,340081,225245.625,432595.84375,514334.625,418053.9375,133,"fragment?|C13 isotope #1",0.855818689533318,null,524369.5,"p1967",0.9581969133026607]
[288.266240899647,231.575153057391,284716.375,333471.84375,327936.65625,37042.54296875,32362.3125,39736.32421875,36133.18359375,51490.92578125,43166.390625,0,0,209846.765625,275104.6875,279739.15625,313298.875,133,"fragment?",0.821595683889925,null,333471.84375,"p1968",0.7571425042493276]
[653.217781118621,833.904547797309,5450939.5,3327292.5,2628657.75,0,0,0,0,0,0,3304949.5,2655356.5,2996899.5,2423906.25,2784822.25,6869219.5,134,"bp",0.957164568401752,1,6869219.5,"p1969",1,"653:100_654:30_830:29_415:25_249:25_691:23_831:11_416:10_655:8_692:7"]
[654.221064459112,833.626220703125,1754415,1111572.25,789327.75,0,0,0,0,0,0,1019372.3125,809030.8125,869735.125,755497.3125,846908.0625,2072407.125,134,"bp|C13 isotope #1",0.952352646272542,null,2072407.125,"p1970",0.9985270685377229]
[830.282617120623,834.042772081163,1982116.875,786640.6875,889527.4375,0,0,0,0,0,0,916598.9375,1376181.75,1704500.5,619699.875,632889.25,1651907.75,134,"potential bp",0.95716116961777,null,1982116.875,"p1971",0.9001880946683944]
[415.141288329924,833.904778374565,1723411,671267.3125,594450.5625,0,0,0,0,0,0,696143.4375,1225654.375,1560497.125,487213.5625,391570.3125,1198494.75,134,"fragment?",0.934660161632524,null,1723411,"p1972",0.8417064768426585]
[249.043580836562,835.601989746093,1700347.75,728526.5,549095.25,0,12466.578125,0,8903.416015625,0,9936.6689453125,628369.25,1002443.0625,690106.625,534878.0625,517771.90625,1695703.625,134,"fragment?",0.953182058501792,null,1700347.75,"p1973",0.9644285247949764]
[691.17345118152,833.904547797309,1529575.875,1281252.375,1048093.75,0,0,0,0,0,0,1156559.375,742054.8125,1119770.75,813395.1875,1067497.125,1550002.125,134,"2M+K",0.948663514562342,null,1550002.125,"p1974",0.953161100153516]
[831.28566550454,833.489217122395,684549.4375,327740.96875,334747.6875,0,0,0,0,0,0,381089.8125,547356.875,651371,279852.90625,247776.921875,783166.625,134,"potential bp|C13 isotope #1",0.958066540075385,null,783166.625,"p1975",0.9324752962708269]
[415.642881692121,833.902662489149,653311.6875,232462.8125,231798.484375,0,0,0,0,0,0,241468.015625,443028.65625,714233,170969.25,185629.015625,517422.84375,134,"fragment?",0.930828675473938,null,714233,"p1976",0.8268138629372881]
[655.223376989209,832.751105414496,408027.28125,214660.25,252371.03125,0,0,0,0,0,0,231170.578125,225783.25,233026.9375,158286.46875,199512.640625,547461.625,134,"bp|C13 isotope #2",0.941264645280675,null,547461.625,"p1977",0.9914590338202819]
[692.176613855091,833.903333875868,404654.875,437999.46875,335437.21875,0,0,0,0,0,0,413832.59375,254427.609375,378844.90625,300331.65625,313372.96875,510537.53125,134,"2M+K|C13 isotope #1",0.940995146764493,null,510537.53125,"p1978",0.9333255992525391]
[868.238199956925,834.042439778645,217397.328125,126813.171875,138795.203125,0,0,0,0,0,0,139540.578125,175295.5625,288434.65625,88745.78125,90817.484375,167041.875,134,"potential bp",0.902530378553244,null,288434.65625,"p1979",0.8037575483088493]
[136.063691399742,833.74890645345,263676.4375,272696.5625,262753.53125,0,0,0,41565.1015625,27544.40234375,24102.060546875,281245.71875,176683.34375,198295.34375,181452.203125,265978.375,264418.46875,134,"fragment?",0.947903381311931,null,281245.71875,"p1980",0.8709339997595196]
[534.181093330493,833.329210069444,271010.3125,190351.84375,163287.171875,0,0,0,0,0,0,167260.4375,158846.8125,190017.5625,155253.78125,148176.015625,279221.59375,134,"fragment?",0.927439373433143,null,279221.59375,"p1981",0.9734367871815823]
[832.288023328,833.330552842882,221785.171875,96154.3828125,108141.0390625,0,0,0,0,0,0,106170.0078125,177766.109375,165563.390625,82824.28125,99141.96875,247763.53125,134,"potential bp|C13 isotope #2",0.912821859180901,null,247763.53125,"p1982",0.9505841258732898]
[172.08490588504,637.411573137555,5528026,5052793,5398855,9478.3876953125,7723.767578125,0,14100.4013671875,10707.880859375,11213.646484375,5687751,5870601,5780103,6828352.5,5576233,3694075,135,"bp",0.960053654053235,1,6828352.5,"p1983",1,"172:100_212:74_226:38"]
[212.116159564792,638.789245605468,4428964,3939690.25,4154248.75,0,0,0,10433.4130859375,12498.083984375,11812.6884765625,4389518.5,4795027,5073617.5,4559621,4849197,4094616.25,135,"acetone condisation after dehydration",0.945619373930936,null,5073617.5,"p1984",0.9828405924433763]
[226.106576838333,636.300225151909,1347717.75,1029285.6875,1052365.375,0,0,0,0,0,0,2444270.75,2328802.75,1151329.875,2616163.5,1431159.75,1547358.5,135,"potential bp",0.857932718054304,null,2616163.5,"p1985",0.9024861814990883]
[78.9824049718452,846.500935872395,2690670.75,6076804.5,6806088.5,196726.84375,228541.09375,185718.828125,346800.71875,199974.046875,195201.953125,6457888,4145310.25,5756072.5,5713189.5,6042231.5,2121401.25,136,"bp",0.994324829706037,1,6806088.5,"p1986",0.9999999999999999,"79:100_237:14_155:7_153:6"]
[237.147643433968,851.009331597222,778080.75,706528.8125,791549.625,0,0,0,0,0,0,626861,542775.6875,861561.8125,632029.125,651836.1875,922749.5,136,"potential bp",0.983672844098214,null,922749.5,"p1987",0.8180358869828893]
[155.034851585251,843.379002888997,378752,459580.09375,395267.6875,0,0,0,8034.0556640625,6867.97119140625,8693.4912109375,354770.125,295439.96875,388829.125,340279.25,381130.09375,323558.34375,136,"potential bp",0.957833247001101,null,459580.09375,"p1988",0.9123623243532067]
[152.950490625762,846.33213704427,317765.5625,375294.96875,372085.4375,16926.6015625,24139.0078125,23119.40625,43495.1484375,22457.72265625,28723.615234375,337233.84375,265042.4375,339944.4375,318527.78125,360162.40625,235812.09375,136,"potential bp",0.96822336156211,null,375294.96875,"p1989",0.950064464452985]
[79.9857951468713,843.113130696614,79219.0390625,168447.828125,193556.640625,6663.90185546875,7007.12646484375,5321.13134765625,11176.705078125,6872.80810546875,6211.1259765625,187115.78125,140822.34375,151733.4375,177263.3125,160047.203125,66711.6484375,136,"bp|C13 isotope #1",0.941538148250777,null,193556.640625,"p1990",0.9939161781546343]
[189.111321428913,805.56211344401,4489863,3125455,2529138,0,0,0,0,0,0,2092277.625,2395595.5,2841430.5,2264474.25,3009384.25,6777792.5,137,"bp",0.970213113600112,1,6777792.5,"p1991",0.9999999999999999,"189:100_276:20_443:8"]
[276.143258404959,808.70576985677,1228297.125,807337.0625,671968.0625,0,0,0,0,0,0,551843.125,625039.3125,928675.5625,624774.8125,671825.4375,1369828.25,137,"potential bp",0.963787289268113,null,1369828.25,"p1992",0.9750302273293479]
[443.02415540417,805.864997016059,161130.5,118012.4296875,162370.4375,0,0,0,0,0,0,428214.125,391822.9375,293184.21875,277769.34375,310808.125,550953.75,137,"potential bp",0.944477463676984,null,550953.75,"p1993",0.797759489748673]
[912.219816224094,808.288106282552,347647.3125,197082.75,180467.828125,0,0,0,0,0,0,81058.8125,155704.3125,101272.6328125,107857.9765625,110357.71875,172286.875,137,"potential bp",0.94535193000189,null,347647.3125,"p1994",0.8169184551277793]
[350.620110210071,805.844448513454,320697.21875,114554.40625,189195.515625,0,0,0,0,0,0,109393.796875,172595.421875,285969.28125,117725.9375,122075.46875,192338.046875,137,"potential bp",0.854439276605582,null,320697.21875,"p1995",0.8089524179494287]
[431.154481874803,803.483489990234,128350.78125,96243.2734375,64553.78515625,0,0,0,0,0,0,0,0,0,129824.9296875,199562.609375,271958.34375,137,"potential bp",0.807202842959643,null,271958.34375,"p1996",0.820980778022702]
[489.236284633846,393.756781684027,5437909,4788589.5,3724005,0,0,0,0,0,0,5735736.5,5158532,6765798,3337654.5,4676787,4077744.25,138,"bp",0.97625618649519,1,6765798,"p1997",1,"489:100_216:35_490:27"]
[216.111086697182,392.547332763671,1415144.625,1982435.375,1550742,0,0,0,0,0,0,2241152.5,1977093.75,2117766.5,2159893.25,2348171.25,1881549.875,138,"fragment?",0.87012024697448,null,2348171.25,"p1998",0.9356968312021584]
[490.239690176347,398.701114230685,1668737.5,1502804,1305402.375,0,0,0,0,0,0,1652113.625,1531759.75,1809123.75,972628.3125,1421668.5,1350502.75,138,"bp|C13 isotope #1",0.823579563234326,null,1809123.75,"p1999",0.9934069699984374]
[78.9824047179877,849.139404296875,2690670.75,6076804.5,6717231.5,196726.84375,228541.09375,184752.484375,346800.71875,199974.046875,195201.953125,5948190.5,3841313.5,5446866,5713189.5,6042231.5,2121401.25,139,"bp",0.868695324068692,1,6717231.5,"p2000",1.0000000000000002,"79:100"]
[229.150667820702,515.244113498263,5442729,4700369,4829921,0,0,0,0,0,0,6708718.5,5754982.5,4159036.25,3629060.75,4000163.75,4076780.25,140,"bp",0.981974732870709,1,6708718.5,"p2001",1.0000000000000002,"229:100_85:7"]
[85.0527026830651,509.844537353515,418511.3125,416280.9375,419452.84375,99779.2109375,106407.3828125,95390.828125,126007.8046875,133365.703125,122008.7890625,335679.5625,290083.3125,242202.21875,402705.46875,436288.25,423774.875,140,"fragment?",0.824428556561024,null,436288.25,"p2002",0.8548546889548003]
[125.047694487345,441.430332438151,4067993.5,5016667.5,6539745.5,13185.376953125,12363.2158203125,9638.44921875,86998.7890625,92323.96875,75107.3359375,211356.375,225698.484375,172994.21875,2892966.25,3623335,3118165,141,"bp",0.976623040745162,1,6539745.5,"p2003",1.0000000000000002,"125:100_148:24"]
[148.063707813881,445.226165771484,1120017.375,1235072.75,1538534.5,0,0,0,11710.9775390625,14082.7978515625,11353.9267578125,45110.07421875,58050.921875,43549.91796875,820268.3125,987507.625,903619.6875,141,"potential bp",0.956375641973097,null,1538534.5,"p2004",0.9947894462944152]
[438.283985298989,285.290283203125,3684442.25,4869426,6345314,0,0,0,0,0,0,0,0,95132.3359375,3594179.25,4903903,3341494.5,142,"bp",0.970245169632421,1,6345314,"p2005",1.0000000000000002,"438:100_495:68_250:62_244:43_218:34_460:32_522:29_439:23_496:16_561:12_523:10_517:9_173:8_245:7_211:7"]
[495.269197361909,285.51133219401,2749789.25,3416046.25,4323933,0,0,0,0,0,0,0,0,0,2826772.5,3442795.25,2862008.25,142,"potential bp",0.944684886302507,null,4323933,"p2006",0.9956691377031378]
[250.095269228188,286.496999104817,3284398.25,3929745.5,3447636.75,0,0,0,0,0,0,518864.1875,583533.25,554659.875,1659925.25,1982072.125,1941339.375,142,"fragment?",0.840719551139687,null,3929745.5,"p2007",0.9266889585647665]
[244.12117055875,287.065558539496,2147345.25,2319819,2562363.25,0,0,0,0,0,0,370549,300464.21875,360786.78125,2093453.625,2709085.5,1515117,142,"fragment?",0.951776459031223,null,2709085.5,"p2008",0.9767050537817464]
[218.069219604577,285.730998992919,1742061.75,2042512.375,2148556.5,0,0,0,0,0,0,285017.34375,97774.8046875,0,935903.5,1117926,1005480.5625,142,"fragment?",0.932765502944644,null,2148556.5,"p2009",0.9517662782074074]
[460.23527774683,284.060496012369,1251526.5,1211475,2051366.25,0,0,0,0,0,0,0,0,0,1332057.75,1508581.75,1418370.75,142,"potential bp",0.939376559260071,null,2051366.25,"p2010",0.9825313361489423]
[522.248156882008,285.925333658854,1261375.75,1397109.875,1845539.625,0,0,0,0,0,0,0,0,0,974719.1875,1617050.5,977329.875,142,"potential bp",0.955061688181478,null,1845539.625,"p2011",0.9954254848354119]
[439.287625134076,285.098332722981,838097.25,987593.8125,1484889,0,0,0,0,0,0,0,0,0,835402.8125,1120280.25,923211.4375,142,"bp|C13 isotope #1",0.962404704536783,null,1484889,"p2012",0.9948156644988992]
[496.272914258343,285.512161254882,674149.75,892515.9375,1035075.1875,0,0,0,0,0,0,0,0,0,777583.1875,805851.375,588293.9375,142,"potential bp|C13 isotope #1",0.922518281903529,null,1035075.1875,"p2013",0.9931379236465946]
[561.283310230494,286.751663208007,320143.625,425255,775554.3125,0,0,0,0,0,0,0,0,0,448989.96875,551026.6875,493557.28125,142,"potential bp",0.89766670087478,null,775554.3125,"p2014",0.9785221979165591]
[523.251578271496,285.511001586914,416821.1875,503763.0625,647113.9375,0,0,0,0,0,0,0,0,0,344836.6875,531883.4375,312746.25,142,"potential bp|C13 isotope #1",0.910651300704349,null,647113.9375,"p2015",0.9977068906210491]
[517.25110052333,284.891835530598,557743.75,571420.5625,572430.625,0,0,0,0,0,0,0,0,0,549147.75,588493.5,421316.875,142,"potential bp",0.881867125592911,null,588493.5,"p2016",0.9712442188792831]
[173.047787508999,287.169830322265,481817.0625,461597.71875,438053.5625,0,0,0,0,0,0,0,0,0,282207.21875,314568.1875,247418.015625,142,"fragment?",0.912801253875015,null,481817.0625,"p2017",0.9520862937543934]
[245.125071588463,286.571112738715,406051.28125,365061.125,439564.9375,7350.3505859375,14243.2705078125,0,30925.734375,0,0,0,0,0,367870.4375,453024.125,219265.3125,142,"fragment?|C13 isotope #1",0.877038306442133,null,453024.125,"p2018",0.9714384981887533]
[211.140340979821,284.476328531901,298930.25,270434.625,349694.0625,0,0,0,0,0,0,0,0,0,346584,433750.8125,184380.34375,142,"fragment?",0.853137687721941,null,433750.8125,"p2019",0.9543349244154791]
[226.117732354666,551.57344563802,5748763,5386441.5,6149445,0,0,0,0,0,0,1853427.625,1842504.375,3895899.5,5433410,5460341.5,3721902.75,143,"bp",0.952299642367628,1,6149445,"p2020",1,"226:100_135:43_331:13"]
[135.04106124722,552.397121853298,2350266.25,2244120,2486601,0,0,0,0,0,0,1706341.125,1772995,2023108.625,2672034.75,2344783.5,1802673.875,143,"fragment?",0.963420718528456,null,2672034.75,"p2021",0.9505352980583042]
[331.174346642565,552.397555881076,686105.6875,552557.875,805470.5,0,0,0,0,0,0,454538.5625,476046.03125,645678.75,522366.15625,652205.75,658777.875,143,"potential bp",0.894716701707916,null,805470.5,"p2022",0.930697740964009]
[242.12664240982,291.812001546223,5071121.5,6082481,5071557,0,0,0,0,0,0,5083328,5371101,5648267.5,3964411.5,4653657,4456902.5,144,"bp",0.831682838101026,1,6082481,"p2023",1.0000000000000002,"242:100_396:47_313:13_272:9_97:9"]
[396.200637015678,291.537556966145,1943268.875,2749885.25,2871445.75,0,0,0,0,0,0,603645.5,528536.25,733794.4375,2078394,2417631.75,1938256.875,144,"potential bp",0.813355834004466,null,2871445.75,"p2024",0.7596203287240035]
[313.163896020942,291.81211344401,637081.6875,699941.4375,814290.75,0,0,0,0,0,0,247415.09375,242042.578125,221025.46875,614778.0625,669836.0625,646281.5625,144,"potential bp",0.932147160199098,null,814290.75,"p2025",0.8001382354672398]
[272.137160211541,290.569224039713,511569.125,331938.96875,342756.34375,0,0,0,0,0,0,374228.21875,533234.6875,461511,254034.625,366757.75,476934.15625,144,"potential bp",0.859420136396012,null,533234.6875,"p2026",0.9462911240113586]
[97.0527737382572,297.810167948404,451982.84375,530709.25,452506.59375,0,0,0,26134.373046875,29203.90625,13062.216796875,507446.09375,501988.4375,402819.65625,388379.15625,336304.4375,137875.90625,144,"fragment?",0.889735133095819,null,530709.25,"p2027",0.9418675155844086]
[189.136535443577,291.515000563401,0,0,287514.875,702950.5,934759.625,974853.625,1366516,1570842.375,1465281,278052.625,6065902,272158.6875,251106.59375,102893.25,357151.59375,145,"bp",0.946379073198697,1,6065902,"p2028",0.9999999999999999,"189:100_291:22_190:9_261:8"]
[291.204402887586,290.533285958426,196252.65625,101253.84375,132373.84375,312291.625,470121.46875,467964.53125,667972.5,799712.8125,811220.875,0,1321424.5,179261.140625,44042.42578125,121293.75,169987.625,145,"potential bp",0.94177343103611,null,1321424.5,"p2029",0.8944172557149161]
[190.13983653385,291.313999720982,0,0,0,74587.2265625,91382.75,98318.078125,125787.7421875,140810.109375,137818.953125,0,567097.375,0,0,0,0,145,"bp|C13 isotope #1",0.911419233657707,null,567097.375,"p2030",0.9957080077211362]
[261.19390604503,287.496820623224,0,0,0,69681.5,102937.3515625,91912.7890625,113798.2109375,132447.796875,165952.140625,178703.15625,502407.59375,250975.3125,58449.140625,0,151445.015625,145,"potential bp",0.937258198129016,null,502407.59375,"p2031",0.842407441223721]
[292.207839607444,291.005711146763,0,0,0,41530.375,74171.3203125,71770.984375,120053.8671875,148029.40625,99634.0625,0,262190.59375,0,0,0,0,145,"potential bp|C13 isotope #1",0.873415440981345,null,262190.59375,"p2032",0.9274168382890691]
[254.090036232644,1263.07219780815,4496941.5,6065690,5125653.5,0,0,0,0,0,0,375092.09375,320231.6875,912033.125,3218956.75,3901039.5,3335614.75,146,"bp",0.98979138835064,1,6065690,"p2033",1.0000000000000002,"254:100_257:22_255:12_255:12"]
[257.148621350227,1267.30554199218,1061169.25,1319785,1339212.125,0,0,0,0,0,0,308862.84375,238820.109375,342572.21875,1104307.25,1262525,1350356.5,146,"potential bp",0.994002467843696,null,1350356.5,"p2034",0.9545184173513126]
[255.093385779774,1263.18442111545,521055.09375,726442.9375,672585.8125,0,0,0,0,0,0,57150.98046875,44054.76953125,103526.75,331274.09375,484886.25,401423.78125,146,"bp|C13 isotope #1",0.987544710542779,null,726442.9375,"p2035",0.9965483748752395]
[255.093398761897,1268.65554470486,495247.34375,726442.9375,615407.8125,0,0,0,0,0,0,57150.98046875,37438.9609375,103526.75,408955,435290.25,157202.328125,146,"bp|C13 isotope #1",0.929873800562772,null,726442.9375,"p2036",0.9711785401668082]
[403.199248856978,421.781750996907,4810430.5,4945939.5,3473279.75,0,0,0,549424.4375,592456.8125,518666.90625,5921630,4584510.5,4466785,3660021,3791084.25,5222873.5,147,"bp",0.879230435502104,1,5921630,"p2037",1.0000000000000002,"403:100_386:42_181:21_347:11_341:11"]
[386.172674807634,422.204500834147,2291628.5,2280989.75,1673462.25,0,0,0,297945.8125,269037.6875,242049,2458939,2176546.25,2144867.75,1825513.875,1795922.75,2091509.125,147,"minus nh3",0.899133056065479,null,2458939,"p2038",0.9929184700736212]
[181.073988648676,424.460581461588,933696.6875,1088224.125,992805.4375,0,0,0,27136.33984375,20972.98046875,17930.177734375,814838.6875,723025.8125,946040.625,834418.0625,1110571.625,1268020.75,147,"fragment?",0.900968846092467,null,1268020.75,"p2039",0.9300318881343299]
[347.205524541228,417.575998942057,557198.875,466702.5625,404717.15625,0,0,0,0,0,0,441493.59375,414758.59375,663515.75,298809.21875,469739.3125,537407.125,147,"fragment?",0.91395688675667,null,663515.75,"p2040",0.9413021783968691]
[341.194984405493,419.439778645833,312500.4375,384922.28125,370991,0,0,0,0,0,0,460263.75,628714.75,524700.4375,449364.875,475740.9375,324374.34375,147,"fragment?",0.920272825074644,null,628714.75,"p2041",0.8984743871011798]
[160.084820498835,531.953068033854,1668981,1435266.25,1741820.25,26428.955078125,14445.369140625,16460.1875,45975.62890625,44528.35546875,37791.359375,4038514.75,5775206,2719955.5,1733770.75,1488027.625,4350555,148,"bp",0.960188940334225,1,5775206,"p2042",0.9999999999999999,"160:100"]
[250.095228484085,270.263665093316,5451630.5,5465577.5,5737011,0,0,0,0,0,0,580102,524656.5625,768509.625,3378270,3654856.75,2523437.5,149,"bp",0.959153671836859,1,5737011,"p2043",1,"250:100_228:77_258:44_490:25_218:24_251:13_426:13_185:10_512:8"]
[228.126257759537,269.152777777777,2109341.5,2363312,3338370.75,0,0,0,0,0,0,254805.625,267191.53125,267993.34375,3709213.25,4390060.5,1980320.625,149,"fragment?",0.94980751366701,null,4390060.5,"p2044",0.8473324440840696]
[258.157821911823,267.907663981119,1967986.25,1740407.625,2419529.75,0,0,0,0,0,0,1560446.125,1276579,1993495.875,1938453.25,2501500.25,1875854.625,149,"potential bp",0.94184982011006,null,2501500.25,"p2045",0.7836826780719014]
[490.279205013764,267.80750020345,953887.4375,778864.0625,1360459.5,0,0,0,0,0,0,0,0,0,1407669.125,1349764.25,789345.875,149,"potential bp",0.945971703793449,null,1407669.125,"p2046",0.8815116728640481]
[218.069154769578,273.477430071149,1136590,1348845.75,1020379.125,0,0,0,0,0,0,285017.34375,0,0,1271536.125,1062598.25,773878.9375,149,"methanol",0.900170537093532,null,1348845.75,"p2047",0.9417391855202181]
[251.098582866549,272.783569335937,770838.9375,654270.5,719044.3125,0,0,0,0,0,0,0,0,76065.9453125,411497.34375,439007.5625,285508.15625,149,"bp|C13 isotope #1",0.906535234843357,null,770838.9375,"p2048",0.9932147281977782]
[426.247425941058,267.804997762044,338593.59375,416618.40625,750899.9375,0,0,0,0,0,0,0,0,0,638051.5625,628772.9375,574475.75,149,"potential bp",0.90320448798658,null,750899.9375,"p2049",0.8530149345697005]
[185.141621852846,274.620782034737,573836.875,377877.09375,583168.5,28232.50390625,26697.091796875,25595.740234375,30674.875,33448.60546875,38028.61328125,118621.78125,100944.3046875,155943.234375,45521.03125,81395.0390625,0,149,"fragment?",0.897411878751686,null,583168.5,"p2050",0.8076408057001843]
[512.260905412859,268.635167439778,277664.71875,300981.28125,287250.78125,0,0,0,0,0,0,0,0,0,442434.53125,439396.71875,280408.0625,149,"potential bp",0.923711647804077,null,442434.53125,"p2051",0.8510639471624263]
[145.157891399989,781.630533854166,2673199.5,3165480.5,2633078.5,5619232.5,4743667.5,3972611.75,4073624.75,4224652,4094256.5,2616897.5,2771198.75,2452485.75,2941942.25,2462576.5,2439624,150,"bp",0.963868425771368,1,5619232.5,"p2052",1.0000000000000002,"145:100"]
[105.06754752952,393.534917195638,3619606.25,4050226,4143876,0,0,0,35489.68359375,16214.337890625,13948.8994140625,3021855.25,4556262,5610573,2894057,3954738.5,3468337.75,151,"bp",0.987857153816786,1,5610573,"p2053",1,"105:100"]
[105.042608251279,564.167831420898,5185929.5,4411454.5,4464708.5,0,0,0,54503.85546875,41071.14453125,38547.234375,3733354,3915614,5433525.5,4508836,4126005.25,4146352.25,152,"bp",0.971404274646434,1,5433525.5,"p2054",1,"105:100"]
[145.973036287068,1404.09166463216,4698742.5,4715370,4988087,0,0,0,4957437,4953510.5,4900141.5,5417036,5002709,5294551.5,5273733.5,4097636,4907219.5,153,"bp",0.946265586404204,1,5417036,"p2055",1.0000000000000002,"146:100"]
[139.951769049815,1400.89799804687,68767.84375,81412.4609375,56835.90625,43756.625,45261.06640625,47659.5234375,70304.59375,63923.41796875,64600.1640625,63882.63671875,74215.421875,62371.48046875,57245.63671875,65554.640625,65718.8125,153,"fragment?",0.940356084123446,null,81412.4609375,"p2056",0.7761545815061768]
[337.33433640868,229.684866333007,5329030.5,3876052.25,4617865,62253.62890625,87009.140625,73713.625,79858.875,89648.4375,74116.484375,322976.25,526982.125,451495.9375,67706.15625,185840.5,499092.8125,154,"bp",0.946541195483604,1,5329030.5,"p2057",0.9999999999999999,"337:100_369:54_309:26_338:25_329:13"]
[369.324062577564,230.826397705078,2725819.25,2120586,2894214.25,0,0,0,0,0,0,0,232732.65625,161972.34375,0,0,0,154,"oxygen",0.917118301548715,null,2894214.25,"p2058",0.9926673065902923]
[309.303185721079,230.816665649414,1361019.375,997198.75,1117800,0,0,0,0,0,0,0,0,0,0,0,0,154,"natural alkane chains",0.872482764244592,null,1361019.375,"p2059",0.9955492652061741]
[338.337826255193,229.909749348958,1310607.875,864745.3125,1201170.625,20465.10546875,21341.56640625,20919.4921875,24684.6640625,23135.8515625,25463.056640625,0,163192.65625,96874.046875,0,0,175865.109375,154,"bp|C13 isotope #1",0.84939422716834,null,1310607.875,"p2060",0.9957907091915641]
[329.256554721798,232.7281121148,662869.1875,510394.40625,667317.5625,31538.537109375,56377.64453125,39265.48828125,43067.875,46201.265625,46054.15625,0,0,0,0,0,0,154,"fragment?",0.861257038550555,null,667317.5625,"p2061",0.9842159252597635]
[145.157883755651,772.135196940104,2661235,3165480.5,2607394.75,5319575.5,4743667.5,3972611.75,4073624.75,4224652,4094256.5,2616897.5,2771198.75,2389795,2898244,2063737.5,1735993.75,155,"bp",0.956342467601746,1,5319575.5,"p2062",1,"145:100"]
[323.05174402737,728.551778157552,4390509,4249747,4098698.25,0,0,0,0,0,0,3430247,3679344,3817096.25,3874751,3982179.5,5302868,156,"bp",0.958847759091176,1,5302868,"p2063",1,"323:100"]
[199.132074765921,1061.93599853515,4563538.5,5287468.5,4848158.5,0,0,0,0,0,4192.494140625,3518983.75,3865720,4682346,4256667,4960416,4715836.5,157,"bp",0.981395921115728,1,5287468.5,"p2064",1,"199:100_259:82_179:50_210:21_245:21_200:13_260:11"]
[259.18939866341,1058.42443847656,3719436.25,3860185,3326232,0,0,0,0,0,0,3345704,2950767.75,4348546,3499568.75,3495809.5,3371356.5,157,"IsoProp",0.976468939053236,null,4348546,"p2065",0.9847385471343527]
[179.080659033423,1055.98334418402,2360414.5,2384335.5,2336050.5,0,0,0,0,0,0,2227818.25,2668355.75,2271331.5,2626435.75,2228029,1781040,157,"fragment?",0.955695106515882,null,2668355.75,"p2066",0.9624448133519906]
[210.119754708277,1063.88000488281,840539.9375,1055082.25,952817,0,0,0,0,0,0,1113054.875,805328.375,1007244.8125,994893,857087.1875,848088.6875,157,"potential bp",0.954195781255013,null,1113054.875,"p2067",0.96603010778127]
[245.173745378911,1064.15223524305,966785.75,1108495.875,1017381.75,0,0,0,0,0,0,804824.5,807051.9375,975441.9375,713171.6875,983073.75,984912.125,157,"potential bp",0.911328335621824,null,1108495.875,"p2068",0.994351531319226]
[200.135442631655,1060.88774956597,604372.125,691911.1875,503273.34375,0,0,0,0,0,0,373355.78125,413025.71875,562859.625,516604.96875,565888.875,546744.875,157,"bp|C13 isotope #1",0.911881612299932,null,691911.1875,"p2069",0.9916829653468098]
[260.19265400147,1059.99000379774,454145.28125,510875,551543.75,0,0,0,0,0,0,443190.75,398895.75,508897.21875,570952.5625,437033.21875,535131,157,"IsoProp|C13 isotope #1",0.856444709856436,null,570952.5625,"p2070",0.9814544340923889]
[892.650920581226,246.287997775607,4153547,4111602,4705189.5,0,0,0,0,0,0,3105665,3629551.5,3525363.75,4798001.5,5262865.5,4243979.5,158,"bp",0.976398786575346,1,5262865.5,"p2071",1.0000000000000002,"893:100_825:50_238:29_809:27_161:27_224:26_210:15"]
[824.578926292048,243.106219821506,2218811.5,2340834.25,2114761.5,0,0,0,0,0,0,1945234.25,1832999.625,1132549.25,2601064.25,2623428.5,1926018.25,158,"fragment?",0.850306058352642,null,2623428.5,"p2072",0.9768906067287375]
[238.156724434528,243.714664713541,1354472.375,1296670.75,1448850.875,35974.10546875,52700.53515625,50905.890625,71919.328125,53943.73828125,55619.99609375,227499.4375,215141.40625,272688.40625,1350662.5,1526350.5,1348808.25,158,"fragment?",0.875826745173356,null,1526350.5,"p2073",0.8583619005847856]
[808.556131597872,246.576107449001,1210548.375,1238476.625,1257848.375,0,0,0,0,0,0,842288.3125,1164597.5,1147132.25,1365942,1444686,1071142.875,158,"fragment?",0.861127973070583,null,1444686,"p2074",0.9931974847367427]
[161.084084561744,246.715000499378,1364656.875,1177632,1102373.625,0,0,0,0,6521.11474609375,7502.42236328125,1410008.25,1271093.25,1081247.875,894232.875,1033147.3125,932806.6875,158,"fragment?",0.875944714816296,null,1410008.25,"p2075",0.9103771091190587]
[224.141220215476,250.266282217843,1342996,1024314.5625,955895.4375,31079.56640625,37836.91015625,48931.046875,44211.12109375,62788.61328125,58839.2578125,0,140502.921875,142371.046875,878703.375,1315427.125,1094815.625,158,"fragment?",0.870761995391341,null,1342996,"p2076",0.7968826077668807]
[210.162032446265,243.354497637067,329528.03125,641241.1875,257582.8125,30998.3828125,32036.177734375,31866.482421875,39153.6015625,40224.1640625,39218.67578125,0,276577.78125,78040.03125,789658.5625,633680.875,617363.0625,158,"fragment?",0.828732141458869,null,789658.5625,"p2077",0.7766528540226388]
[227.138213723468,1306.94444444444,4172189.5,5254420,5085653.5,0,0,0,0,0,0,1373194.125,1065671.375,1829434.625,4181358.5,4721822,4396408.5,159,"bp",0.995360475320958,1,5254420,"p2078",1.0000000000000002,"227:100_243:59_255:14_228:9"]
[243.133044626127,1306.71221245659,2387928.5,2853244,3075744.25,0,0,0,0,0,0,615349.8125,502883.03125,735475.3125,1948770.375,2834154.25,2616811.5,159,"oxidation/reduction",0.992900682293848,null,3075744.25,"p2079",0.9917280379442244]
[255.168751231482,1306.47934570312,632717.3125,664702.0625,747473.6875,20206.3515625,15255.7685546875,18138.423828125,19890.240234375,21466.279296875,14899.9287109375,157667.640625,128246.078125,223114.875,586692.5625,722405.3125,654587.1875,159,"natural alkane chains",0.96342959047878,null,747473.6875,"p2080",0.9935748142820288]
[228.141572758029,1306.85997178819,381303.9375,471091.09375,480138.9375,0,0,0,0,0,0,125066.53125,92516.5859375,177658.546875,415840.96875,448911.28125,431944.78125,159,"bp|C13 isotope #1",0.969287828045659,null,480138.9375,"p2081",0.9986507151595723]
[244.136291501269,1307.79888237847,253464.265625,259149.15625,288079.3125,0,0,0,0,0,0,62677.984375,48530.84375,94266.171875,247358.25,266584.53125,269338.65625,159,"oxidation/reduction|C13 isotope #1",0.941863498240821,null,288079.3125,"p2082",0.993864762767896]
[174.100512833112,529.572540283203,3928549,4264797,3571104.75,0,9355.015625,0,29520.732421875,27534.859375,13120.8916015625,4314390,4167356,5246088,3454454.75,3663467.5,3926589.5,160,"bp",0.991554154575952,1,5246088,"p2083",1,"174:100_211:97_147:61_175:44_184:34_293:26_250:25_165:20_248:12_254:11_72:8_114:8"]
[211.095683568551,530.897000630696,4765334,4665172.5,4125560.75,0,0,0,23807.599609375,24052.341796875,26429.166015625,4034998,3809594.25,4817354.5,3910448.5,5088944.5,4424541,160,"potential bp",0.976349630484919,null,5088944.5,"p2084",0.9769742547088097]
[147.053132992496,529.11782836914,2286394.75,2345669,2301592.5,0,0,0,44373.89453125,37602.078125,27533.6953125,1536428.25,2198197.25,3202400.25,2762910.75,2925563,3119116,160,"fragment?",0.952713712888679,null,3202400.25,"p2085",0.9413402570337114]
[175.066770632637,531.447781032986,1958280.5,2101561,2035586.75,0,0,0,0,0,0,1935703.875,1619732,2304734.25,2076108.125,1961808,2025818.625,160,"potential bp",0.967891697781538,null,2304734.25,"p2086",0.9813320577294626]
[184.121217404554,531.75273844401,1546678.375,1698426.5,1595640.5,10263.1171875,24303.41796875,16308.8125,28880.783203125,31196.513671875,26962.244140625,1359367.5,1274782.25,1800581,1415971.375,1695584,1672593.125,160,"potential bp",0.955319581014328,null,1800581,"p2087",0.9768083144063732]
[293.147269526139,532.962890625,1070515.875,950681.625,1382445.5,0,0,0,0,0,0,492548.84375,465577.1875,599017.875,892006.9375,1013370,774150.625,160,"potential bp",0.896777965959628,null,1382445.5,"p2088",0.8137709831175487]
[250.062181442007,532.951768663194,1144021.625,1317289.375,786542.3125,0,0,0,0,0,0,657741.875,561869.3125,226824.828125,468966.5,444368.65625,683021.375,160,"potential bp",0.949083756623646,null,1317289.375,"p2089",0.7657828145339672]
[165.045999768498,528.117438422309,926347.4375,1027842.5625,646737.125,0,0,0,0,0,0,551937.125,597091.375,610858.6875,379815.59375,498731.1875,631103.9375,160,"fragment?",0.92814660223863,null,1027842.5625,"p2090",0.9078074841461742]
[248.100112817186,531.866109212239,567948.8125,597886.875,582852.875,0,0,0,0,0,0,548392.6875,388508.90625,614137.5,539216.375,494283.1875,568032.25,160,"potential bp",0.928027651744828,null,614137.5,"p2091",0.9734373283644088]
[254.101412972325,530.883002387152,566091.75,459018.53125,463705.15625,0,0,0,0,0,0,486689.25,520926,576562.3125,383947.46875,495284.625,536685.625,160,"potential bp",0.904558345184425,null,576562.3125,"p2092",0.9864629608534666]
[72.0210876003151,534.201775444878,295901.65625,343748,372753.34375,0,0,0,0,0,0,275859.28125,438483.90625,382444.25,236343.09375,192758.109375,359621.09375,160,"fragment?",0.846853895590172,null,438483.90625,"p2093",0.9529124774542713]
[114.051049590288,527.567559136284,289771.90625,338636.21875,362318.59375,0,0,0,0,0,0,227495.4375,360445.8125,417732.5625,368269.8125,319255.09375,365996.75,160,"fragment?",0.830440030974626,null,417732.5625,"p2094",0.9629566980101425]
[254.126482712422,736.491271972656,4049981.25,4611467,4896230.5,0,0,0,0,9900.1552734375,11695.4931640625,3667012.75,2821953.5,3843527,4834538.5,5147864,3463043,161,"bp",0.96202128842515,1,5147864,"p2095",1,"254:100_125:92_257:41"]
[125.014694684159,739.956115722656,4648188,4205739.5,4058665,0,0,0,0,0,0,1656763.125,1500330.25,1636729.5,3252685,4027277,4758935,161,"fragment?",0.957102071181764,null,4758935,"p2096",0.893389538597572]
[257.137451264691,737.347561306423,1236243.375,1569994.375,2121811,0,0,0,0,0,0,303422.96875,308263.40625,700368.875,1704330.5,1949923,1639319.75,161,"potential bp",0.943150198473107,null,2121811,"p2097",0.8865247560988443]
[144.126248220192,1042.35799560546,3949113,5034092,4125181.5,202028,210451.5625,176778,223376.21875,207711.625,214788.90625,3204290.25,1625657.5,1457720.5,3364183.75,3933068,4605168,162,"bp",0.978257166691605,1,5034092,"p2098",1,"144:100_181:86_182:8_213:7_145:7"]
[181.121563879059,1045.7627397017,3000659.25,4307307,3544792,0,0,0,0,5422.759765625,4860.52294921875,1655018.5,1452027.875,1690898.75,2210118,2903211.75,2896150.25,162,"potential bp",0.981073011833559,null,4307307,"p2099",0.9692303645401747]
[182.124837976142,1040.93334960937,302617.625,402575.78125,376267.5,0,0,0,0,0,0,182616.78125,186771.4375,157341.59375,280068.0625,308009.03125,375173.15625,162,"potential bp|C13 isotope #1",0.920774345544448,null,402575.78125,"p2100",0.9804288677984069]
[213.147623136694,1037.88666449652,312123.34375,293813.53125,265166.8125,0,0,0,0,0,0,292234.78125,236560.8125,373157.84375,199699.890625,197191.859375,231642.859375,162,"potential bp",0.871779687356475,null,373157.84375,"p2101",0.7863658968056872]
[145.129611742,1042.72866210937,302601.375,343722.40625,357065.0625,20997.84765625,16007.4052734375,20413.287109375,24516.076171875,22136.830078125,18330.650390625,281903.21875,137994.375,94166.1796875,349079.34375,280061.25,364242.125,162,"bp|C13 isotope #1",0.916578723860503,null,364242.125,"p2102",0.9793497189516422]
[88.0636068780974,1036.58399658203,109980.734375,109437.8203125,167815.296875,14526.4453125,15851.2294921875,13097.892578125,29850.8046875,20495.115234375,23145.0390625,69878.4140625,58271.24609375,50182.7578125,92354.25,91217.1484375,87486.6640625,162,"butylation",0.870974942108397,null,167815.296875,"p2103",0.8995552536694122]
[564.51151809746,212.436891343858,4610104.5,5018239.5,4454269.5,0,0,0,0,0,0,3544157.5,3375998,4033851,4079169.25,4474143.5,4127807.25,163,"bp",0.958989786703325,1,5018239.5,"p2104",1,"565:100_669:16_745:11_732:8"]
[669.459216947817,218.012556287977,797530.5,501811.625,402068.125,0,0,0,0,0,0,652349,235487.5625,677563.75,346579.5,307168.53125,418306.3125,163,"potential bp",0.930861148197754,null,797530.5,"p2105",0.8669180396239914]
[745.493069040305,211.320443047417,568066.125,216756.28125,222845.96875,0,0,0,0,0,0,391516.09375,432611.40625,276593.21875,509984.21875,557865.8125,506300.8125,163,"potential bp",0.931932071315232,null,568066.125,"p2106",0.8612373034689781]
[732.35443273854,216.090223524305,264820.28125,184008.109375,158495.765625,0,0,0,0,0,0,197815.5625,211496.078125,141023.328125,309077.65625,402473.4375,393954.53125,163,"potential bp",0.846978305141594,null,402473.4375,"p2107",0.8593048637123679]
[232.117082949127,760.192457411024,4379686,4482485,4412297,0,0,0,0,0,0,3971398.75,3856217.5,4030477.25,3824844.75,4092305.25,4965852.5,164,"bp",0.963707954521155,1,4965852.5,"p2108",0.9999999999999999,"232:100_576:78_363:62_149:26_202:25_245:21_163:20_214:13_233:9"]
[576.341807476629,755.677337646484,2823072,3859268.25,3833716,0,0,0,376673.09375,315973.96875,282152.84375,2037928.25,2043507.375,3013082.75,1990279.875,2885576.75,2327337.25,164,"potential bp",0.867144938196932,null,3859268.25,"p2109",0.9318470949244264]
[363.057702682453,760.051676432291,2262346.5,2319985.25,2510850.25,0,0,0,0,0,0,1029617.5625,2074191.375,3073886.25,2008849.375,1941119.75,2503035.75,164,"potential bp",0.938376281136463,null,3073886.25,"p2110",0.9447437108615812]
[149.068860133132,759.914564344618,1158430.75,1130935.125,979746.875,0,0,0,0,0,0,976721.6875,1128857.75,1036969,872919.125,792182.375,1310611.75,164,"fragment?",0.923627480983489,null,1310611.75,"p2111",0.9863787500127935]
[202.106665043405,760.054341634114,830699.375,855168.9375,1252540.25,0,0,0,0,0,0,527028.6875,787372,640446.625,787371.0625,885884.1875,941210.875,164,"fragment?",0.915480862503573,null,1252540.25,"p2112",0.9553993284541509]
[245.072003296005,761.572550455729,864823.625,839652.3125,825407.8125,0,0,0,0,0,0,672895.5,850077.1875,1047331.3125,600370.6875,709226.5625,742099.5,164,"potential bp",0.90988623486602,null,1047331.3125,"p2113",0.9660971459228679]
[163.084502173431,764.661470853365,682890.1875,1000160.4375,884600.5625,8049.23046875,0,0,31246.05859375,13878.8515625,12061.087890625,731599.0625,543708.8125,754352.5,963339.375,719806.4375,757416.5,164,"fragment?",0.810024782472733,null,1000160.4375,"p2114",0.962069520247515]
[214.106682029723,760.469434950086,539997.0625,551395.625,587376,0,0,0,0,0,0,393936.25,486970.8125,603475.9375,451805.78125,472329.1875,635999.125,164,"minus h2o",0.831913371388258,null,635999.125,"p2115",0.9882729778017817]
[233.12043710737,765.171664767795,436665.21875,334606.03125,433527.59375,0,0,0,0,0,0,316575.34375,443278.125,394337.6875,276201.625,443184.375,337175.6875,164,"bp|C13 isotope #1",0.879143172497199,null,443278.125,"p2116",0.9612708190488464]
[254.108701152343,444.242448594835,4077631,4794852,4842248,0,0,0,0,0,0,3990284.25,3566446.25,4003216,3561043.75,4341986,4635815,165,"bp",0.984400317032599,1,4842248,"p2117",1.0000000000000002,"254:100_255:13_249:8_256:8_247:7"]
[255.112004263708,443.848002115885,539030.5,556435.6875,577034.8125,0,0,0,0,0,0,597395.125,473649.71875,505184.375,636494.8125,564154.75,634032.375,165,"bp|C13 isotope #1",0.9327960722578,null,636494.8125,"p2118",0.9815153303763939]
[249.108819226792,443.840667724609,287375.6875,383280.03125,289869.28125,0,0,0,0,0,0,301501.375,314139.65625,287819.28125,308049.875,313575.96875,330335.375,165,"247.09+H2",0.880286381782068,null,383280.03125,"p2119",0.9853513940614966]
[256.104706222065,442.428551567925,207746.796875,204864.96875,376073.21875,0,0,0,0,0,0,225892.53125,218504.71875,231233.84375,248551.15625,288422.84375,259644.984375,165,"halogen (F) exchange (hydroxy)",0.805094135593656,null,376073.21875,"p2120",0.9630848463972556]
[247.093254491153,449.506778293185,344547.96875,258689.03125,233733.765625,0,0,0,0,0,0,212629.640625,254895.546875,266599.625,199150.09375,271100.4375,227466.5,165,"249.11-H2",0.837343545470682,null,344547.96875,"p2121",0.9583010686021414]
[245.137461722132,508.346113416883,4839351.5,4689464.5,4079091,0,0,0,0,0,0,3134480,2623999.25,3998069.5,3164729,4047007.75,4460120.5,166,"bp",0.975212084190232,1,4839351.5,"p2122",1.0000000000000002,"245:100_145:42"]
[145.073912374032,506.46060180664,1655580.375,1591586.25,2039299,24748.564453125,28963.69921875,34166.0546875,121897.421875,149194.734375,148802.078125,1149738.875,1104815.125,1335996,1646568.625,1623647,1553672.375,166,"fragment?",0.96690453430444,null,2039299,"p2123",0.9649806812947395]
[171.137141310864,1112.35168457031,91398.34375,89042.3203125,100751.2578125,0,0,0,0,0,0,0,0,0,717655.8125,2641961.75,4831538.5,167,"bp",0.967760299780932,1,4831538.5,"p2124",1,"171:100"]
[367.308714866253,231.310749053955,4316563,3545485,4817686,0,0,0,0,0,0,133495.53125,0,0,0,0,0,168,"bp",0.927090072150717,1,4817686,"p2125",1,"367:100_281:97"]
[281.271617663592,234.781248092651,4184469,3245750.25,4649974,0,18355.361328125,23947.748046875,15327.2978515625,27191.615234375,25307.072265625,0,0,0,0,0,0,168,"fragment?",0.894794838753799,null,4649974,"p2126",0.9994397799638365]
[227.101968226239,491.504892985026,1332240.125,1286009.375,1027054.6875,0,0,0,0,0,0,2367510.75,4792832,2257170.5,1808329.625,1382478.25,1320996.5,169,"bp",0.981793777802973,1,4792832,"p2127",1.0000000000000002,"227:100"]
[179.079344977921,785.164450905539,3559904.75,4019665.5,3655259.25,0,0,0,30336.91015625,9429.4013671875,0,3132976.5,2742675.25,3904617.5,2732641.25,3228559.25,4788713,170,"bp",0.966758642230758,1,4788713,"p2128",1,"179:100_261:53_155:27_217:17_281:15_638:11_203:11_245:8_180:8_217:7_205:6_244:6_262:6"]
[261.143523507544,783.305338541666,1848204.25,2519853.75,2199979.75,0,0,0,0,0,0,1637019.625,2067676.25,2471238.75,1727785.625,2083986.875,2066411.375,170,"potential bp",0.970689021139514,null,2519853.75,"p2129",0.9703147358485116]
[155.069546687387,784.441670735677,1107981,948745.4375,1037793.5625,50465.03125,54528.06640625,48747.67578125,52437.21875,58792.69921875,54324.546875,875062.125,754328.25,633611.5,1309551.875,1070889,953829.375,170,"fragment?",0.92553918338721,null,1309551.875,"p2130",0.8969097531583691]
[217.142677990903,783.442003038194,541575.0625,682361.0625,555448.3125,0,0,0,0,0,0,445487.5,560183,823289,329723.5,469652.3125,618811.625,170,"potential bp",0.959471211206073,null,823289,"p2131",0.9622083860524945]
[281.137382522023,783.453118218315,493653.34375,534233.25,481051.96875,0,0,0,0,0,0,313586.40625,272033.1875,599263.0625,269532.1875,408665.6875,722714.9375,170,"potential bp",0.934043604636182,null,722714.9375,"p2132",0.9778942500123246]
[638.08721226382,783.177001953125,390224.03125,418033.9375,397957.09375,0,0,0,0,0,0,338073.3125,276155.25,541590.3125,305567.59375,358480.9375,447334.40625,170,"potential bp",0.915416824112124,null,541590.3125,"p2133",0.9827603014491101]
[203.090693570036,784.562893337673,478265.3125,506276.28125,476119.53125,0,0,0,0,0,0,336305.4375,304125.1875,443726.21875,431567.0625,422606,523582.5,170,"205.11-H2",0.935962309073384,null,523582.5,"p2134",0.9853235354963252]
[245.148667599276,787.817891438802,288665.25,324267.8125,356011.34375,0,0,0,0,0,0,285829.78125,392313.15625,350744.96875,314138.5,358846.5,300478.28125,170,"potential bp",0.830204165803517,null,392313.15625,"p2135",0.9372290128578734]
[180.082660584578,782.900112575954,298828.8125,293381.5,288738.5625,0,0,0,0,0,0,230854.3125,181946.265625,258837.453125,244567.34375,233856.09375,369242.6875,170,"bp|C13 isotope #1",0.885175823047076,null,369242.6875,"p2136",0.991445388461578]
[217.058635281907,783.868116590711,219565.640625,278582.28125,225035.453125,0,0,0,0,0,0,185700.859375,153434.703125,329197,171727.140625,230916.640625,212381.0625,170,"potential bp",0.855142644288779,null,329197,"p2137",0.9575364838405389]
[205.106326916909,781.638556586371,214781.78125,203215.09375,233754.953125,0,0,0,0,0,0,220579.421875,155910.109375,251475.359375,199474,213437.0625,298356.34375,170,"203.09+H2",0.855452525415974,null,298356.34375,"p2138",0.9886725967224679]
[244.049323886431,783.869113498263,223402.765625,279151.125,208225.921875,0,0,0,0,0,0,203757.71875,183075.046875,240258.859375,148191.109375,240386.5625,237379.390625,170,"potential bp",0.811183409798379,null,279151.125,"p2139",0.980685282715162]
[262.146902944497,783.729994032118,169329.46875,227999.015625,228588.25,0,0,0,0,0,0,182375.1875,206296.03125,267890.8125,150502.78125,215749.609375,213472.078125,170,"potential bp|C13 isotope #1",0.83172141901682,null,267890.8125,"p2140",0.9674613005717173]
[262.131483419527,486.085225423177,4621552.5,4728168.5,4710347.5,0,0,0,0,0,0,3281732.75,2677449.5,3933773.5,3763677.25,4220584.5,3531778,171,"bp",0.986323078405565,1,4728168.5,"p2141",1,"262:100_192:92_848:60_849:56_848:40_231:40_203:36_258:32_185:31_849:29_263:28_261:22_241:21_220:21_263:21_193:20_420:19_157:17_209:16_286:15_302:13_265:13_198:13_253:12_297:10_297:9_174:7_295:7"]
[192.056959408455,485.216556125217,4353231.5,3958476.5,3946435.5,0,0,0,0,0,0,2691122.5,2219949.25,3292354.25,3415186,3716916.25,3792155.5,171,"fragment?",0.982213956198785,null,4353231.5,"p2142",0.9923253373411942]
[848.461039951374,483.046220567491,1940346.5,2395826,2284140.25,0,0,0,0,0,0,1893810.5,2065056.375,2667737.25,1689882.25,2108947.5,2815287.75,171,"potential bp",0.95002927632456,null,2815287.75,"p2143",0.9441870275188401]
[848.795095759501,483.460554334852,1939189,2013184.125,1585799.5,0,0,0,0,0,0,1499534.75,1745814.5,2632390.75,1181460.75,1521970.5,2305869.25,171,"potential bp",0.939381884968911,null,2632390.75,"p2144",0.9137130633540861]
[848.126502748179,483.896111382378,1384809.625,1492355.875,1576562.375,0,0,0,0,0,0,1331768.875,1513362.25,1914369.375,956115.125,1487806.125,1855553,171,"potential bp",0.960420450478643,null,1914369.375,"p2145",0.9306738524507854]
[231.12186689191,484.628668891059,1806691.625,1638554.75,1896085.625,0,0,0,0,0,0,1267614.375,1164862.625,1503179.5,1425681.125,1547199.125,1836700.25,171,"fragment?",0.957652678816977,null,1896085.625,"p2146",0.9849202465220469]
[203.079515828762,481.838503519694,1705861.5,1487238.375,1612394,0,0,0,14040.0947265625,10569.501953125,12972.1884765625,1096016.875,996834.125,1399559,1313324.5,1421625.625,1603578.875,171,"fragment?",0.978489514398266,null,1705861.5,"p2147",0.9880282081610507]
[258.157865870248,483.449778238932,1456064.5,1277172.875,1236424.625,0,0,0,0,0,0,1044843.8125,854617.5625,1115290.25,1334100.625,1512001.875,1338493.625,171,"fragment?",0.970676448339759,null,1512001.875,"p2148",0.9807185455679495]
[185.068879863876,482.893414815266,1478325.875,1230414.625,1353371.5,0,0,0,32942.21875,14316.3369140625,13408.2490234375,965277.25,870607.4375,1086607.75,1118826.75,1090864.125,1279382.5,171,"fragment?",0.946213028621809,null,1478325.875,"p2149",0.9869719146333857]
[849.129165672025,483.431783040364,1250085,1172048.875,1014181.8125,0,0,0,0,0,0,711706.6875,931584.4375,1261461.125,589350.625,891065.5,1374761.75,171,"potential bp|C13 isotope #1",0.929725242617344,null,1374761.75,"p2150",0.9306611799192689]
[263.163206154486,481.893337673611,788303.625,862932.625,786526.0625,0,0,0,0,0,0,532670.9375,997667.3125,1302768.5,486252.9375,559472,595232.9375,171,"potential bp",0.980577711872579,null,1302768.5,"p2151",0.8620828973797146]
[261.132351392676,485.245886908637,886247.25,981192.75,995241.25,0,0,0,0,0,0,657571.8125,685374.25,859511.875,374505.4375,718259.75,1017237.75,171,"fragment?",0.888127850028534,null,1017237.75,"p2152",0.9438058765022364]
[241.092592832881,485.147574288504,624454.75,843128.3125,980714.625,0,0,0,0,0,0,102500.5078125,0,0,548560.875,702257.3125,592187.875,171,"fragment?",0.933309518666831,null,980714.625,"p2153",0.7958519970735246]
[220.114050911407,482.798287527901,686384.625,656770.875,974665.1875,0,0,0,0,0,0,104012.2265625,0,0,578645.375,626495.6875,483507.90625,171,"fragment?",0.965796345848564,null,974665.1875,"p2154",0.7952430042480152]
[263.135200987304,485.929663764105,763609.625,972518.8125,746840.625,0,0,0,0,0,0,535098.5,455688.8125,596716.9375,574817.3125,758880.8125,666450.25,171,"bp|C13 isotope #1",0.948658002127653,null,972518.8125,"p2155",0.986973445433223]
[193.06019802601,486.480445014105,567131.0625,671872.875,654178.5,0,0,0,0,0,0,274311.9375,306924.59375,418943.03125,637173.875,938044.1875,938111.625,171,"fragment?|C13 isotope #1",0.961995876400423,null,938111.625,"p2156",0.8889213478659475]
[420.221793597539,487.056111653645,884157.0625,807573.25,911595.8125,0,0,0,0,0,0,541758.75,371612.6875,646274.1875,884738.75,904748.0625,769189.9375,171,"potential bp",0.942532351148296,null,911595.8125,"p2157",0.9795185226718689]
[157.073936627009,489.872072347005,633849.4375,683942.1875,539335,22428.291015625,25512.814453125,24282.9609375,39073.28125,42624.0859375,38554.484375,497383.21875,506824.46875,624299.375,495419.84375,659505.8125,793006.25,171,"fragment?",0.866856221442412,null,793006.25,"p2158",0.9547099892069381]
[209.124468979655,486.180555555555,725052.5,768030.375,570635.25,0,0,0,0,0,0,567201.9375,417104.5625,510331.40625,486906.125,609663.6875,563630.8125,171,"fragment?",0.902329468803675,null,768030.375,"p2159",0.9842227635759495]
[286.131503543291,483.343665228949,690211.625,564490.875,598271.8125,0,0,0,0,0,0,572239.1875,572113.8125,712241.1875,451873.78125,573603.5625,660400.0625,171,"potential bp",0.969550377027276,null,712241.1875,"p2160",0.9569002274546139]
[302.158907510441,480.177554660373,620770.25,527592.6875,545747.875,0,0,0,0,0,0,371606.59375,313826.53125,487015.84375,456510.9375,482645.625,536967.75,171,"potential bp",0.826473125568799,null,620770.25,"p2161",0.9890173116019337]
[265.116002552435,484.17344156901,463567.125,569896.1875,433435.03125,0,0,0,0,0,0,217555.0625,305774.75,577725.625,321813.65625,599551.3125,529646.3125,171,"potential bp",0.937154406675619,null,599551.3125,"p2162",0.9416131677322239]
[198.136947668627,480.623111300998,519024.84375,596992.625,514012.53125,0,0,0,0,0,0,472045.03125,370942.78125,591840.0625,515984.9375,561262.3125,556427,171,"fragment?",0.918871296953212,null,596992.625,"p2163",0.9825101312253297]
[253.103532761094,485.635772705078,481420.71875,533547.3125,509129.5625,0,0,0,0,0,0,450021.53125,340207.4375,453330.3125,464732.15625,549006.4375,492222.1875,171,"fragment?",0.811082195165653,null,549006.4375,"p2164",0.9882470721150883]
[297.089574907582,482.294832865397,338346.40625,467502.3125,324065.59375,0,0,0,48149.84765625,38454.10546875,33791.4453125,186269.109375,303210.8125,460468.34375,252857.109375,309587.59375,289505.5,171,"potential bp",0.831052208075174,null,467502.3125,"p2165",0.9346137845285335]
[297.130725009417,486.726443820529,353305,373377.40625,332943.3125,0,0,0,0,0,0,234415.75,266718.625,347568.625,279270.5,411586.15625,366896.46875,171,"potential bp",0.914645168490495,null,411586.15625,"p2166",0.9774049553776551]
[174.046384809227,483.469560411241,352834.6875,178972.296875,300099.0625,0,0,0,0,0,0,178892.515625,128849.7109375,210777.6875,174042.09375,211538.109375,279455.15625,171,"fragment?",0.849218315493932,null,352834.6875,"p2167",0.9381951649136558]
[295.023868463394,486.953894721137,337713.53125,305980.6875,273015.21875,0,0,0,0,0,0,164060.984375,142157.9375,118535.203125,248290.265625,211686.75,189048.828125,171,"potential bp",0.935666099199774,null,337713.53125,"p2168",0.9521413908281107]
[320.121936857289,722.919325086805,4246577,4721315,4437510,0,0,0,0,0,0,4019932.5,3865417,4235749.5,3614903.5,3707942.5,4065024.25,172,"bp",0.957238505027824,1,4721315,"p2169",1.0000000000000002,"320:100_133:67_248:63_229:37_321:18_110:15"]
[133.073845539833,720.140075683593,3175256.25,2735128.25,2885742,25445.63671875,23499.146484375,28046.11328125,41044.44921875,41974.3046875,33308.484375,2510585.25,2399400.75,2360684,2981232.5,3099848.25,3017086.5,172,"fragment?",0.963475321926736,null,3175256.25,"p2170",0.9758084392865117]
[248.137106516759,723.470221625434,2711232.25,2772925.25,2965709,0,0,0,0,0,0,2822481.5,2650885,2676867.75,2204023.75,2368795.75,2688492,172,"fragment?",0.94236829890831,null,2965709,"p2171",0.99635410052163]
[229.119373550525,723.193990071614,1437269.375,1752227.875,1503263.125,0,0,0,0,0,0,1255190.125,1145220.625,1450477.875,1516193.75,1522111.875,1340493.125,172,"fragment?",0.915210475597527,null,1752227.875,"p2172",0.986742876491785]
[321.125278412933,722.096767849392,845715.625,512021.0625,635886.9375,0,0,0,0,0,0,558810.125,409046,636830.1875,379205.8125,468160.625,473245.3125,172,"bp|C13 isotope #1",0.834754381585026,null,845715.625,"p2173",0.9475276926774127]
[110.048032732493,724.615934244791,659232.5,671447.5625,512545.375,24548.078125,26109.083984375,14091.80078125,55313.71875,40498.1640625,43549.546875,521955.78125,484268.46875,730731.3125,439202.71875,557783.9375,610001.1875,172,"fragment?",0.894086971731147,null,730731.3125,"p2174",0.9780815816714252]
[73.0527492184144,545.383194986979,2746159,3433663.75,4682983,31890.404296875,27681.916015625,28223.30078125,97474.578125,90405.6328125,75701.453125,299708.5,295880.40625,340388.375,3126832.5,2837954,2588179.25,173,"bp",0.969454790839202,1,4682983,"p2175",1,"73:100_192:20"]
[192.089970810765,550.986389160156,595698.5625,603825.1875,958401.625,0,0,0,16623.880859375,0,0,695766.625,599190.3125,469931.34375,752103,635811.25,598907.875,173,"potential bp",0.873238881301634,null,958401.625,"p2176",0.7875399938478422]
[150.089244870729,426.14507039388,1066351,760194.125,865361.875,1757870.875,2170493,1953018.125,3175090.5,3492488.25,4669167.5,2474677.75,2677293,2263576.5,690779.125,771658.6875,634099.25,174,"bp",0.879528127484234,1,4669167.5,"p2177",1,"150:100_167:37_217:21_172:16_260:11_245:8_151:6"]
[167.115825197759,425.118402099609,329753.1875,249814.3125,294179.875,678316.5,896229.375,801879.5,1234767.625,1357391,1746968.5,557224.1875,1308072.5,1107457.375,321599.53125,224079.984375,224854.015625,174,"2M+NH3",0.827685008446813,null,1746968.5,"p2178",0.9535647640878043]
[217.204220993086,427.360266113281,323366.625,308380.15625,304462.8125,384189.53125,564706.25,639199.125,793022.5,886602.375,982545.75,424838.5625,409917.625,180570.109375,392109.03125,229144.65625,314000.375,174,"potential bp",0.819772106567265,null,982545.75,"p2179",0.8234420537948121]
[172.071229621232,427.881841023763,0,0,0,259710.421875,340373.15625,396055.4375,448554.5625,371238.3125,749717.1875,0,0,0,0,0,0,174,"2M+Na",0.86652546106344,null,749717.1875,"p2180",0.781632446081254]
[260.113572960264,425.996128082275,0,0,0,193210.046875,198123.53125,329858.625,228557.890625,369813.9375,493044.78125,134779.609375,64388.03515625,0,0,0,0,174,"potential bp",0.907193777563382,null,493044.78125,"p2181",0.8359448571067452]
[245.235342427412,425.481270345052,163590.171875,115664.453125,134157.5,196832.25,230524.875,296192.90625,239721.5,290998.1875,363401.03125,180783.359375,159840.109375,142477.78125,89563.8125,78814.1328125,107213.734375,174,"potential bp",0.886270166504186,null,363401.03125,"p2182",0.8484493705573661]
[151.092581341718,427.195227728949,0,0,0,117747.3203125,147708.75,151715.359375,241866.875,215786.109375,297253.09375,204786.71875,182738.21875,125619.3046875,0,0,0,174,"bp|C13 isotope #1",0.812044774993368,null,297253.09375,"p2183",0.9655306837931807]
[251.137958878103,428.121673583984,0,0,0,69921.296875,102993.640625,144135.40625,129723.15625,145061.484375,201147.890625,0,0,0,0,0,0,174,"potential bp",0.869522504814063,null,201147.890625,"p2184",0.7651074656667457]
[232.907502107149,422.839803059895,2760471.5,2513946.75,2781568.25,4358494.5,4663869,4438396,3645305,3503496,3375786.25,3001063.75,2898437,2562028.75,2938043.75,2381472.75,2760115.5,175,"bp",0.839847648219674,1,4663869,"p2185",0.9999999999999999,"233:100"]
[274.270007068972,425.264663696289,0,0,0,24787.134765625,38897.05859375,40444.953125,41514.0234375,45410.1875,52201.640625,0,0,0,0,0,0,175,"potential bp",0.803986872588093,null,52201.640625,"p2186",0.7635408870401296]
[757.400558794395,291.618326822916,2582247.75,3179123.75,4370435,0,0,0,0,0,0,0,0,0,3452188.25,3001307,2971516,176,"bp",0.916064185159721,1,4370435,"p2187",0.9999999999999998,"757:100_384:69_552:66_750:47_575:43_488:41_758:41_196:38_454:36_469:25_455:23_634:22_327:22_576:18_385:16_398:14_250:14_820:13_428:13_201:11_228:11_392:10"]
[384.237110380411,289.462716238839,2361624.25,2237241,3008013.25,0,0,0,0,0,0,0,0,180341.984375,2402305.75,2552324,2386317.5,176,"fragment?",0.947043764963538,null,3008013.25,"p2188",0.9901340417123659]
[552.32731094166,293.060836791992,1730539.25,2369899.75,2868195.25,0,0,0,0,0,0,0,0,0,1783799.625,2837345.75,1901071,176,"fragment?",0.863363726695858,null,2868195.25,"p2189",0.9736010431738339]
[750.358246393352,291.412490844726,1436341.5,1744111.125,2071473.25,0,0,0,0,0,0,0,0,0,1446608.5,1352329.875,1388745.125,176,"fragment?",0.937956967422649,null,2071473.25,"p2190",0.9924403612390613]
[575.343120220992,291.41216023763,1547374.375,1593162.5,1899584.75,0,0,0,0,0,0,0,0,0,1549316.875,1517383.875,1570004.125,176,"fragment?",0.925672872790704,null,1899584.75,"p2191",0.9909214356195954]
[488.263460166097,292.236831665039,1117483.375,1271814.125,1781051,0,0,0,0,0,0,0,0,0,1320792.25,1340847,1113900.875,176,"fragment?",0.926933031160365,null,1781051,"p2192",0.9973370575031327]
[758.403623339687,291.618825276692,1191013.375,1534649.125,1775678.625,0,0,0,0,0,0,0,0,0,1418930.875,1259633.125,1209708.125,176,"bp|C13 isotope #1",0.892934035873227,null,1775678.625,"p2193",0.9962850156013693]
[196.121280080225,290.054662068684,1366481,1365255.5,1558425.75,0,0,0,27142.611328125,25275.798828125,35340.34375,153041.109375,147526.875,233086.75,1674953.375,1653272,846847.5,176,"fragment?",0.928911426492894,null,1674953.375,"p2194",0.959253422409986]
[454.242389596178,290.999328613281,1089490.5,1278241.875,1565535.625,0,0,0,0,0,0,0,0,0,1245208.5,1185262.375,1107160.25,176,"fragment?",0.911495457184869,null,1565535.625,"p2195",0.9971927324090153]
[469.289842604952,292.442998250325,845460.25,906542,1104656.125,0,0,0,0,0,0,0,0,0,929546.4375,858895.875,739691,176,"fragment?",0.899742532399303,null,1104656.125,"p2196",0.9940068976135171]
[455.27406321702,293.060831705729,534952.5625,590807.75,999538,0,0,0,0,0,0,0,0,0,465911.78125,546575.1875,513409.5,176,"fragment?",0.907468018318017,null,999538,"p2197",0.9768632494959298]
[634.332589074283,292.442998250325,479961.625,665579.6875,982397.25,0,0,0,0,0,0,0,0,0,567600.5,624041.875,437715.59375,176,"fragment?",0.872870059567298,null,982397.25,"p2198",0.9836123244143671]
[327.179347280783,288.504442003038,626616.8125,708910,944636.875,0,0,0,0,0,0,92087.859375,174849.453125,168020.546875,588546.5,648310.9375,496304.8125,176,"fragment?",0.919638733939846,null,944636.875,"p2199",0.9707290401503665]
[576.344757796477,295.857120513916,499748.21875,526605.875,766926.1875,0,0,0,0,0,0,0,231156.046875,430502.46875,518583.78125,591575,621313.375,176,"fragment?|C13 isotope #1",0.878980843635495,null,766926.1875,"p2200",0.9071174664383744]
[385.240878530354,289.760670979817,364774.6875,378142.25,677725,0,0,0,0,0,0,0,0,0,493122.28125,473619.90625,467606.0625,176,"fragment?|C13 isotope #1",0.894722357996371,null,677725,"p2201",0.9933743750736755]
[398.252680542914,290.130335489908,483408.5625,397321.21875,627112.5625,0,0,0,0,0,0,0,0,0,461778.3125,484359.28125,388445.65625,176,"fragment?",0.92842872105091,null,627112.5625,"p2202",0.9871553494659167]
[250.167966596042,291.238121032714,424051.3125,507958.71875,608857,0,0,0,0,0,0,269681.65625,0,77342.90625,520999.15625,383370.3125,461809.09375,176,"fragment?",0.940215624613246,null,608857,"p2203",0.9540569792687471]
[820.432489834111,290.174499511718,371790.71875,429149.28125,562026.125,0,0,0,0,0,0,0,0,0,367191.6875,325388,378992.78125,176,"potential bp",0.842318726666277,null,562026.125,"p2204",0.9917706841314862]
[428.263487508171,290.999827067057,355012.28125,458376.71875,557826.125,0,0,0,0,0,0,0,0,0,337423.65625,436186.53125,344969.34375,176,"fragment?",0.881704908326758,null,557826.125,"p2205",0.9862279480106877]
[201.136595378073,288.587783813476,360498.5625,398994.8125,485075.125,20241.921875,34172.27734375,28661.515625,43772.80078125,45292.62109375,50510.0703125,0,101214.3515625,226401.3125,277165,444943.9375,295052.59375,176,"fragment?",0.927216310513305,null,485075.125,"p2206",0.9205191541388555]
[228.093515181369,291.41199239095,351883.09375,449959.96875,366169.28125,0,0,0,0,0,0,0,0,0,393293.53125,466421.0625,213519,176,"fragment?",0.835833437942455,null,466421.0625,"p2207",0.9442952075641636]
[392.215820975983,289.931162516276,387984.5,297645.5,284267,0,0,0,0,0,0,0,0,0,286460.0625,418476.78125,282054.96875,176,"fragment?",0.838488461370975,null,418476.78125,"p2208",0.9274014831762167]
[191.06169182772,367.557671440972,2320720.25,3402917.75,3233586,0,0,0,0,0,0,2911960.5,2689702,3423440.75,4349733.5,4216153.5,3100728.25,177,"bp",0.88344806004042,1,4349733.5,"p2209",1,"191:100"]
[480.122613764311,891.657443576388,4327744.5,2939814.75,2166996.25,0,0,0,0,0,0,2901551.25,2794510,4213973.5,1538259.75,2144428,2496304.5,178,"bp",0.964619085196724,1,4327744.5,"p2210",1,"480:100_533:42_249:42_481:18_443:17_518:12_534:9_502:7_571:6"]
[533.034349645603,890.914991590711,1482221.25,1404432.25,1123916,0,0,0,0,0,0,1117852.5,1203192.25,1822666.875,743116.5625,965373.75,1305817.5,178,"potential bp|N15 isotope #2",0.97455861720748,null,1822666.875,"p2211",0.9788630756351298]
[249.043561261846,890.785183993252,1616469.875,1691927.375,1684292.625,15730.3818359375,20399.552734375,0,0,0,0,1812833.5,1603879.75,1673701.375,1298381.625,1636932.25,1116756.875,178,"fragment?",0.966982642891025,null,1812833.5,"p2212",0.9143670341629166]
[481.12607787229,891.938008626302,783218.3125,505769.21875,408816.40625,0,0,0,0,0,0,575860.625,557345.8125,793153.875,275072.75,423659.65625,449274.4375,178,"bp|C13 isotope #1",0.960674029079595,null,793153.875,"p2213",0.99762299251562]
[443.04971001155,895.235114203559,530053.6875,618619.625,250871.296875,0,0,0,0,0,0,338132.28125,510705.78125,739488.1875,166732.1875,225228.921875,320778.25,178,"fragment?",0.964242529713395,null,739488.1875,"p2214",0.9463839148144012]
[518.078931273416,890.51966688368,222701.4375,325185.8125,342466.0625,0,0,0,0,0,0,372221.75,212362.65625,531894.0625,223928.484375,311419.25,92964.1171875,178,"2M+K",0.944203994470413,null,531894.0625,"p2215",0.8483435223331538]
[534.03752716214,891.223992241753,259298.15625,366770.84375,240999.875,0,0,0,0,0,0,266383.1875,269651.8125,407141.78125,167428.515625,216497.578125,264249.84375,178,"potential bp|C13 isotope #1",0.962665496442662,null,407141.78125,"p2216",0.9475727514301244]
[502.105033470463,891.22722032335,295701.0625,210852.578125,181719.921875,0,0,0,0,0,0,216224,171088.515625,295547.40625,102230.9609375,156975,201384.71875,178,"2M+Na",0.952516522596021,null,295701.0625,"p2217",0.9933282474753123]
[570.990162766395,890.644097222222,138876.109375,208199.21875,181729.234375,0,0,0,0,0,0,218102.8125,128043.0390625,275613.96875,105890.9453125,172553.796875,77163.953125,178,"potential bp",0.957531080011872,null,275613.96875,"p2218",0.8861304845363615]
[484.07632465604,895.701456705729,184901.8125,181798.9375,84866.1796875,0,0,0,0,0,0,89919.015625,158043.03125,213785.421875,51749.71875,66023.4140625,123410.8203125,178,"potential bp",0.948337539465919,null,213785.421875,"p2219",0.9576315939166963]
[532.037864557219,895.557461208767,120169.7265625,134836.953125,52992.96875,0,0,0,0,0,0,91156.765625,113413.625,197787.703125,38511.3984375,54119.4609375,79980.765625,178,"potential bp",0.940254184214791,null,197787.703125,"p2220",0.9433445060601915]
[488.047078187969,894.952012803819,123102.9375,128344.1171875,68859.8359375,0,0,0,0,0,0,80903.3046875,106602.0390625,193720.578125,40535.44921875,57280.3671875,92228.59375,178,"potential bp",0.896813417271782,null,193720.578125,"p2221",0.9551538073191727]
[213.051570473787,889.977661132812,153381.40625,152571.453125,114305.796875,0,0,0,0,0,0,135157,122953.84375,185650.328125,67079.1796875,100084.1171875,113323.515625,178,"fragment?",0.939562639619046,null,185650.328125,"p2222",0.9829897228219869]
[251.04130146554,889.826110839843,149074.765625,148874.1875,127541.59375,0,0,0,0,0,0,132304.46875,126982.828125,150315.625,108704.15625,139936.9375,89125.671875,178,"fragment?",0.946274626578595,null,150315.625,"p2223",0.9377055632683945]
[555.016252757554,890.966098361545,124882.1484375,88870.7109375,65959.3203125,0,0,0,0,0,0,80814.5,87675.953125,118341.34375,41900.30078125,67692.9296875,148284.078125,178,"potential bp",0.864276721261028,null,148284.078125,"p2224",0.9295411479958938]
[250.047046445921,890.244554307725,96127.2421875,129967.5625,141852.046875,0,0,0,0,0,0,142213.515625,136545.65625,136651.890625,104622.78125,128826.234375,98249.1484375,178,"fragment?|C13 isotope #1",0.950578202752728,null,142213.515625,"p2225",0.8738573192752511]
[487.039491725316,894.2685546875,89650.90625,82326.5859375,51867.31640625,0,0,0,0,0,0,69759.890625,89556.359375,133099.90625,26505.765625,34197.078125,40674.88671875,178,"potential bp",0.900565196514401,null,133099.90625,"p2226",0.9503100564982304]
[444.053096451281,895.259677463107,108992.921875,74296.7109375,43737.80859375,0,0,0,0,0,0,80065.2265625,102303.6953125,124631.4140625,30085.822265625,33637.13671875,69318.8515625,178,"fragment?|C13 isotope #1",0.889206159826665,null,124631.4140625,"p2227",0.9678223084541405]
[531.039031156986,890.96731906467,99164.1640625,118813.9375,64572.4609375,0,0,0,0,0,0,78463,85865.1953125,101225.2265625,60353.68359375,76424.1640625,99735.65625,178,"potential bp",0.889684862480188,null,118813.9375,"p2228",0.9439635658188791]
[253.118717679062,897.32767062717,103413.8046875,98775.734375,72250.6171875,0,0,0,0,0,0,70927.0234375,78956.578125,93557.3046875,41079.88671875,51440.28125,91563.078125,178,"fragment?",0.900413686924356,null,103413.8046875,"p2229",0.9645094343127761]
[246.157937417598,889.955206976996,96314.875,78908.734375,68560.96875,0,0,0,0,0,0,43687.515625,70579.59375,88267.4296875,37978.35546875,53718.19921875,85735.4375,178,"fragment?",0.921896292446918,null,96314.875,"p2230",0.9535402313040698]
[208.061512865864,892.843553331163,86792.15625,92952.3984375,51756.890625,0,0,0,0,0,0,55439.69921875,72371.484375,78718.4296875,34643.9765625,46926.70703125,61183.26171875,178,"fragment?",0.96233676594338,null,92952.3984375,"p2231",0.9637734350057148]
[170.985713663959,891.946112738715,86551.84375,57506.671875,37570.3203125,0,0,0,0,0,0,57408.63671875,53825.06640625,75685.3359375,31327.701171875,47768.8984375,54222.0546875,178,"fragment?",0.894299114186959,null,86551.84375,"p2232",0.9949727154820855]
[130.082368267817,427.516665140787,1742532.375,1628449.875,1641454.75,0,0,0,35009.93359375,21507.56640625,31764.30859375,4242265.5,3204224,3304616.25,2093372.125,1310159.5,1596020.375,179,"bp",0.829855643603373,1,4242265.5,"p2233",1,"130:100_207:43_242:31"]
[207.147183322883,427.954069010416,91089.1875,564732.8125,359118.09375,90635.84375,203898.28125,227462.421875,262881.28125,257717.578125,268855.03125,1810730.5,1678460.875,942609.125,452765.03125,81286.0703125,1067897.375,179,"potential bp",0.866026522446929,null,1810730.5,"p2234",0.8185641010512174]
[242.080319768225,424.687666151258,961629.5,867980,760124.6875,0,0,0,0,0,0,556677.9375,773977.75,1306690.5,305767.6875,347400.25,433132.8125,179,"potential bp",0.854564805830713,null,1306690.5,"p2235",0.7708306288965927]
[88.1000212001574,798.99053141276,1457523.75,997206.0625,1082540.625,1136864.375,1056991.5,4205987.5,1710686,1754383.5,1700794.25,1079016.375,1377069.625,1053579.125,949192.9375,1073678.375,1337567.375,180,"bp",0.965141363072327,1,4205987.5,"p2236",1.0000000000000002,"88:100"]
[111.043340936242,639.382210867745,3373070.5,2230986.25,2481514.25,22750.333984375,24207.55859375,11870.47265625,90611.9609375,66173.5,64520.35546875,1116292.25,0,814917.75,1559512.25,4198444.5,1668794.875,181,"bp",0.917595096345538,1,4198444.5,"p2237",0.9999999999999999,"111:100_110:77"]
[110.036817514518,643.667826334635,1893027.375,1930826.875,3236512.25,0,0,0,0,0,0,0,0,0,1689365.125,1526383.25,1920330.375,181,"fragment?",0.93246548013947,null,3236512.25,"p2238",0.7886070219414415]
[129.090247222312,785.252457682291,2531939.75,3033206,4150099,10462.119140625,12927.484375,13321.6904296875,53926.03125,24578.384765625,21106.26171875,3556638,2142548.25,3150446.75,2406057,2669172.25,3156873,182,"bp",0.977778069760473,1,4150099,"p2239",1,"129:100"]
[431.230641203191,241.851231501652,3158793,1893998.125,1212841.625,8490.3125,0,0,51026.609375,38205.0859375,39961.30859375,3223795.75,4100614.25,2442839.75,3042285.25,2332082.25,2740947.75,183,"bp",0.944457358631703,1,4100614.25,"p2240",1.0000000000000002,"431:100_248:24"]
[248.104722250069,241.039442274305,839203.0625,623041.8125,395491.4375,0,0,0,0,0,0,829002,459935.21875,493124.34375,580182.75,470109.8125,999329.9375,183,"fragment?",0.857957980483444,null,999329.9375,"p2241",0.8663461438452201]
[88.10002002801,905.981465657552,1506395.625,1262955.25,1452060.25,884199.5,919414.1875,4083540.25,1526022.625,1545005.5,1597182,1445172.375,1859170.75,1496433.125,1421291.5,1477167,1504016.5,184,"bp",0.976483158158096,1,4083540.25,"p2242",1.0000000000000002,"88:100"]
[161.105190126282,829.116534893329,2540945,2536587,1974136.625,7209.03955078125,0,0,54007.55078125,62095.1015625,57993.296875,3487927,3820853,3983160,3202736.5,2226343.75,4068009.25,185,"bp",0.928289083013681,1,4068009.25,"p2243",1,"161:100"]
[431.230713281636,252.638500213623,3273584,2434498.75,2171021.25,0,0,0,42171.078125,34619.03515625,39961.30859375,3658540.25,3978232.5,3475625.5,3632732.25,2365245.5,3368895.25,186,"bp",0.948968466617926,1,3978232.5,"p2244",1,"431:100_417:28"]
[417.214390340479,255.705442640516,985278.75,862068.125,718221.5,0,0,0,0,0,0,1017766.5,876746.5,1124155.25,811464.8125,895624.625,915257.625,186,"methylation (-H2O)",0.871284099245145,null,1124155.25,"p2245",0.9637962222383833]
[431.230761882224,260.168586730957,3273584,2434498.75,2483096.25,0,0,0,36401.0390625,24213.98046875,12185.98828125,3658540.25,3978232.5,3262762.25,1119889.875,2879876.5,2750589.5,187,"bp",0.955720972237819,1,3978232.5,"p2246",1,"431:100"]
[162.125587798009,262.846134440104,3972926,3192897.5,3135674.25,1389121.125,1518963.375,1699717.75,2056011.125,2285794,2477683.5,2922753,3586185.75,3035916.5,3851149.5,3893791.75,2913306.75,188,"bp",0.964342026872523,1,3972926,"p2247",0.9999999999999998,"162:100_272:35_288:21_179:18_106:11"]
[272.173340879593,259.716888427734,968279.125,1102084.375,1244184.125,0,0,0,0,0,0,596237.375,733889,655520.125,1374478.75,1271761.875,875234.125,188,"potential bp",0.930461565358599,null,1374478.75,"p2248",0.8817363987653989]
[288.16834798466,264.289330376519,653094.125,701169.5,655608.0625,0,0,0,0,0,0,384033.28125,405355.625,525850.25,815944.5,846462.5625,510954.5625,188,"potential bp",0.885943448530357,null,846462.5625,"p2249",0.8966138155850363]
[179.152148289845,262.078601074218,614018.9375,428768.625,626558.75,245968.578125,258001.71875,271920.46875,318443.53125,371204.21875,401591.8125,604896.75,713981.5625,533941.875,587706.3125,510059.25,400699.78125,188,"2M+NH3",0.94984267388916,null,713981.5625,"p2250",0.8663819485052705]
[106.062985469606,262.670332845052,450524.65625,177758.328125,317358.0625,134713.5,133936.828125,133706.765625,159215.921875,203630.765625,199728.5,190156.75,416368.375,452262.15625,299299.40625,376030.40625,285285.0625,188,"butylation",0.947459041880152,null,452262.15625,"p2251",0.8062146084135432]
[172.084865495977,487.341003417968,408431.0625,367880.25,386344.09375,0,0,0,13102.9208984375,11569.396484375,14216.7451171875,241473.609375,221041.09375,269787.34375,1235206,2569550.75,3959817,189,"bp",0.987791769058806,1,3959817,"p2252",1.0000000000000002,"172:100"]
[586.397803476458,610.214111328125,3278205,3442353.5,3520157.5,0,0,0,0,0,0,3309877.75,3158014.25,3885564.25,2970001,3569631.25,3334875.75,190,"bp",0.829813375531689,1,3885564.25,"p2253",0.9999999999999998,"586:100"]
[210.079455763159,368.286441379123,3857422.75,1867740.125,2729810,0,0,0,0,0,0,420377.875,375808.75,496033.75,2794649.5,3365263.5,3220035.25,191,"bp",0.95731468301642,1,3857422.75,"p2254",1,"210:100"]
[346.287104861076,226.475219726562,3172493.5,3479721.75,2757295.25,0,0,0,0,0,0,1797342.625,2662340.75,1686213.375,3411051,3838849.25,3232238.75,192,"bp",0.938843312728797,1,3838849.25,"p2255",1.0000000000000002,"346:100_531:58_748:30_328:28_347:26_842:8"]
[531.246984295176,225.049779256184,1357707,1554020,1666346.5,0,0,0,0,0,0,1332607.875,1465993,1028245.125,1899950.75,2242858.25,2082910.5,192,"potential bp",0.957073838389245,null,2242858.25,"p2256",0.9748221827893231]
[747.585551208115,223.950554741753,1163803.5,1072919.25,1137695.75,0,0,0,0,0,0,887341,695153.25,1111352.75,976277.25,1052949.5,821815.25,192,"potential bp",0.932263913535654,null,1163803.5,"p2257",0.9173402153232275]
[328.276509425397,227.041332668728,995853.75,1031070.3125,910659.4375,0,0,0,0,0,0,490844.5,691507.25,510070.8125,1077210,1063461.125,839098.625,192,"minus h2o",0.868387815172646,null,1077210,"p2258",0.9923177316555325]
[347.290491603283,226.75022040473,856291.25,725542.3125,875801.0625,0,0,0,0,0,0,498042.125,641301.375,415369.03125,987262,966594.0625,793381.3125,192,"bp|C13 isotope #1",0.899160654687412,null,987262,"p2259",0.9838568938408325]
[842.463438041771,223.95962524414,219147.71875,223959.609375,193740.046875,0,0,0,0,0,0,155781.296875,228258.1875,0,241478.046875,298054.90625,232506.546875,192,"potential bp",0.847577160451604,null,298054.90625,"p2260",0.9546967011301586]
[254.156867098374,1323.53666178385,3133096.5,3810251.75,3477946,0,0,0,0,0,0,681807.0625,510989.78125,995332,2259971.25,2285289.5,3554180.25,193,"bp",0.852487530563754,1,3810251.75,"p2261",1.0000000000000002,"254:100"]
[232.90747659762,1407.888671875,1679784.375,1454568.25,2421254,2931875,3796837.25,1744250.75,1843345.5,2543618.25,2395246,2965170,2776864.75,2242893,1723243.25,1256342.75,1641483.75,194,"bp",0.956506134259257,1,3796837.25,"p2262",0.9999999999999999,"233:100_235:89_237:20"]
[234.905638708373,1407.69533691406,1544114.875,1344239.625,2187715.75,2587320.75,3385788.25,1544934.75,1592494.75,2260124,2088819.25,2719521,2450720.25,2020543.375,1571548,1112974,1588924,194,"potential bp",0.966222000753802,null,3385788.25,"p2263",0.9971022030051736]
[236.903821106327,1405.89466959635,354669.1875,293803.3125,507137.5625,548851.25,773626,302687.53125,330077.625,499568.40625,461674,601773.1875,464016,447199.46875,365041.125,286614.53125,351819.59375,194,"potential bp",0.956450243925045,null,773626,"p2264",0.9690666127528207]
[235.908939822498,1405.08332519531,90611.9140625,68067.359375,103935.234375,82450.2265625,183701.828125,78608.2265625,86725.6953125,136415.859375,106046.8828125,148454.8125,110172.8125,93950.546875,85611.71875,72352.703125,93778.3671875,194,"potential bp|C13 isotope #1",0.944533987482737,null,183701.828125,"p2265",0.8373871340030721]
[193.879110816086,1403.73266601562,62678.3828125,49719.51953125,56229.1484375,45437,105194.234375,48436.8359375,52983.79296875,73789.96875,78653.40625,86100.390625,65459.85546875,52589.5390625,53258.7578125,36137.21875,52178.0703125,194,"fragment?",0.920142430445014,null,105194.234375,"p2266",0.7732330869745546]
[129.090247851311,798.76299641927,1341775.5,3033206,3796641.5,10462.119140625,12927.484375,13321.6904296875,53926.03125,24578.384765625,21106.26171875,3556638,2098701.25,3150446.75,3250475.5,3353468,875134.9375,195,"bp",0.980541623943015,1,3796641.5,"p2267",1,"129:100"]
[132.08985141407,1084.58400878906,2699416.75,3307099.75,3793560.5,23185.330078125,28424.908203125,33042.875,61396.6015625,46527.63671875,52311.18359375,1254277,1064414.375,1885308.5,2810561.75,3181046,3475195.5,196,"bp",0.933512126993568,1,3793560.5,"p2268",1.0000000000000002,"132:100_229:15"]
[229.142557609068,1085.64778645833,502181.71875,537820.6875,566235.875,0,0,0,0,0,0,240561.421875,181114.4375,314129.90625,490397.21875,478839.46875,549438.6875,196,"potential bp",0.895909915822345,null,566235.875,"p2269",0.993291760431635]
[88.100003181604,1086.96201171875,1062204.25,1047910.3125,995374,684415.0625,813936.0625,3715613,1119980.875,1168076.75,1184068.5,1165362.5,1224467.75,1051686.875,1082525.125,1085011.125,1026079.5625,197,"bp",0.873402613465625,1,3715613,"p2270",1,"88:100"]
[88.1000034932351,1059.12001139322,1152122.625,984105.75,853507.8125,716884.0625,780002.5,3715613,1187556.875,1254297,1300897.75,1013184.875,1201536.625,1012190.0625,1115376.25,1021737.8125,909676.3125,198,"bp",0.858711770351477,1,3715613,"p2271",1,"88:100"]
[88.1000197044985,783.788134765625,1088524.5,989827.8125,1181966.625,1118846,1056991.5,3688665.25,1710686,1581231.375,1700794.25,1079016.375,1354897.375,1065346,1139458.625,1261607.5,629431.5,199,"bp",0.954867422288761,1,3688665.25,"p2272",1,"88:100"]
[88.1000178434405,1288.72600097656,1024208.8125,1101294.5,1095913.25,643714.125,1182467,3664783.25,933585.875,1000804.75,1084882.875,1109077.875,1218580.625,1186060.125,1115612.875,1215696.375,1167732.875,200,"bp",0.99031723306301,1,3664783.25,"p2273",0.9999999999999999,"88:100"]
[88.1000031875092,1052.93533528645,1152122.625,984105.75,870960,716884.0625,737468.125,3660240.5,1187556.875,1254297,1300897.75,1127601.875,1187762,861453.625,1115376.25,1021737.8125,981698.125,201,"bp",0.845366439587429,1,3660240.5,"p2274",1,"88:100"]
[88.100017340586,1148.77067057291,1223865.5,1134132.625,1201230.375,678327.1875,905217.375,3643186.75,1109217.625,1083502.5,1174182.75,1236666.125,1323264.75,1089641.5,1209371,1157992.125,1230493.75,202,"bp",0.92423505116634,1,3643186.75,"p2275",1.0000000000000002,"88:100"]
[359.187568537304,279.91167195638,2083430,2161893,3385337.75,0,0,0,0,0,0,0,0,0,2235481.5,3629852.75,2033049.125,203,"bp",0.966437523800449,1,3629852.75,"p2276",1.0000000000000002,"359:100_652:46_341:29_326:25_804:19_372:18_279:7"]
[652.398621949609,280.09016418457,1129121.875,1110247.125,1657524.75,0,0,0,0,0,0,0,0,0,1475737.125,1251145.375,1213767.5,203,"potential bp",0.945354497098694,null,1657524.75,"p2277",0.9623842429110326]
[341.231417209916,278.213836669921,585853.5,704109.3125,1052198.375,0,0,0,0,0,0,0,0,0,604640.4375,935089.5,530579.125,203,"fragment?",0.956173555651914,null,1052198.375,"p2278",0.9933740231038322]
[325.697876649365,279.912999471028,785221.1875,335832.75,801278.25,0,0,0,0,0,0,0,0,0,904589,791693.8125,595687.75,203,"fragment?",0.925063203826162,null,904589,"p2279",0.9359944438122823]
[804.383271840995,278.837666829427,428278.96875,496991.25,674965.0625,0,0,0,0,0,0,0,0,0,498949,588756.5,457819.46875,203,"potential bp",0.880548527851139,null,674965.0625,"p2280",0.9866505966768648]
[372.237473172133,279.204860142299,423344.09375,521966.34375,636987.6875,0,0,0,0,0,0,0,0,80301.609375,606918.875,499926.3125,507053.1875,203,"potential bp",0.911220634092924,null,636987.6875,"p2281",0.9519743003178371]
[279.158082150735,281.252002422626,154415.0625,179191,254305.1875,43591.3984375,41408.921875,53897.04296875,72869.7421875,58179.38671875,45102.9296875,0,0,143119.984375,138100.671875,208753.0625,235694.453125,203,"fragment?",0.860461802147213,null,254305.1875,"p2282",0.8760008873846356]
[253.142394258754,1026.29333496093,2854030,3249674,3117308.5,0,0,0,0,0,0,2406739.25,1735657,3153112.75,2794389,3332668.25,3596375.5,204,"bp",0.980646789055362,1,3596375.5,"p2283",1,"253:100_283:15_254:13"]
[283.153194093057,1031.35333930121,534490.1875,527402.375,448544.1875,0,0,0,0,0,0,290692.78125,254697.296875,410914.15625,424395.8125,442589.4375,549341.3125,204,"potential bp",0.967291097511747,null,549341.3125,"p2284",0.9831507894212269]
[254.145657721552,1026.62000189887,381621.875,437424.4375,365205.03125,0,0,0,0,0,0,302887.75,225269.375,393685.59375,378956.09375,387427.875,475713.625,204,"bp|C13 isotope #1",0.927417364966532,null,475713.625,"p2285",0.9961063108840512]
[238.141456294763,292.298266601562,770570,345355.09375,367690.78125,331426.03125,360043.59375,360800.125,628484.6875,774077.125,681649.625,1878486.375,2709226.25,3594321.25,322093.40625,202444.359375,283238.625,205,"bp",0.805440516801047,1,3594321.25,"p2286",1,"238:100_299:91"]
[299.194335833055,291.717734781901,1115458.25,677696,771473.875,186352,357861.375,359286.25,751109.875,888245,886200.625,1467051.375,3262267.75,2804880.25,141593.9375,310907.0625,371649.5,205,"potential bp",0.863449058570619,null,3262267.75,"p2287",0.9432035947991728]
[248.082961049783,505.49222140842,785238.5,1301494.625,826824.9375,0,0,0,0,0,0,775693,326199.03125,445434.46875,1168200.5,2289524.5,3557732,206,"bp",0.981889475909995,1,3557732,"p2288",1,"248:100_330:13_249:9"]
[330.13608591163,505.215443929036,186184.671875,190400.71875,207128.546875,0,0,0,0,0,0,100757.265625,171499.46875,360917.09375,167446.609375,276305.09375,471784.9375,206,"2*acetonitrile",0.909072997876649,null,471784.9375,"p2289",0.8251736200046211]
[249.086321956549,506.54643031529,61122.44140625,109792.1875,44051.91796875,0,0,0,0,0,0,99892.9375,0,0,130013.2890625,205038.375,310000.03125,206,"bp|C13 isotope #1",0.908764804692283,null,310000.03125,"p2290",0.979977900637454]
[204.111068005263,979.651306152343,2627322.5,3498440.25,3097336.75,0,0,0,0,7390.16455078125,0,1992917.375,2208694,2443164.5,1842184.25,2688446.25,2838862.5,207,"bp",0.993397752003574,1,3498440.25,"p2291",0.9999999999999999,"204:100_251:44"]
[251.163217182086,983.520989312065,1403485.625,1462305,1294122.25,0,0,0,0,0,0,1159619.25,1019228.5625,1383100.5,1212051.25,1385859.625,1542930.5,207,"potential bp",0.981204431894814,null,1542930.5,"p2292",0.9759882626895738]
[565.267554684757,275.948886447482,1830455.375,1522384.5,1158843.25,0,0,0,0,0,0,2345598.25,2093374.75,3496841,1013712,1723519,1930979.5,208,"bp",0.939319065401438,1,3496841,"p2293",0.9999999999999998,"565:100_566:36_329:20_365:18_182:14"]
[566.271119047472,275.399003770616,727307,525169.4375,408136.78125,0,0,0,0,0,0,811388.75,683832.375,1248922.125,369200.8125,776377.8125,755924,208,"bp|C13 isotope #1",0.916560872377562,null,1248922.125,"p2294",0.9917996080194456]
[329.194864473992,274.563113742404,596951.4375,699765.75,668432.8125,0,0,0,0,0,0,430797.53125,426498.0625,575773.8125,465655.5,592380.25,445645.125,208,"fragment?",0.905951477424792,null,699765.75,"p2295",0.8065834353657061]
[365.194738173619,280.557993570963,112100.28125,107519.453125,167002.015625,0,0,0,0,0,0,346911.375,558023.875,640496.75,101421.453125,135628.65625,99981.609375,208,"fragment?",0.9177694280647,null,640496.75,"p2296",0.8527051245844353]
[182.094402978303,270.550800577799,292654.65625,136300.15625,280149.5625,46773.37890625,76593.046875,46850.6015625,89177.0390625,58141.96875,107937.1640625,160774.328125,472098.3125,359653.59375,135805.578125,133141.90625,216529.703125,208,"fragment?",0.899247916132736,null,472098.3125,"p2297",0.7623861867708247]
[408.154421909512,265.711079915364,2703243.5,2384656.25,1874808.5,0,0,0,18021.75390625,10832.771484375,7666.36181640625,2971996.75,2532759.25,3473581.5,873825.75,1601876.5,1104769.5,209,"bp",0.907268229636082,1,3473581.5,"p2298",1,"408:100"]
[232.907478652642,1420.46066894531,2802983.5,1643797.375,1742750.875,2931875,1307075.625,2494949.25,2569443,2783041.5,2802476.75,2965170,2776864.75,2242893,3462151.75,2927591.25,2741414.25,210,"bp",0.970845008072671,1,3462151.75,"p2299",1,"233:100_235:89_237:20_103:9_322:7"]
[234.905639562773,1420.29333496093,2646178.75,1533052.125,1588860.75,2587320.75,1264401.5,2263894.25,2358214.75,2516430.5,2469161.5,2719521,2450720.25,2020543.375,3070947.75,2486505.25,2579609.25,210,"potential bp",0.940400479167364,null,3070947.75,"p2300",0.9909989877578812]
[236.903820245652,1420.1986735026,521289.21875,342527.78125,338232.40625,548851.25,262838.78125,516626.25,548773.375,512771.8125,574187.875,559866.4375,563014.8125,447199.46875,682529.0625,509458.96875,508121.46875,210,"potential bp",0.934063208714291,null,682529.0625,"p2301",0.9658278817287577]
[102.947995629575,1418.27067057291,271657.875,224348.296875,218354.96875,247535.359375,216038.0625,228380.578125,285704.28125,293419.75,283616.8125,265831.9375,269377.375,240007.84375,313315.09375,318722.78125,284682.125,210,"fragment?",0.940306777307024,null,318722.78125,"p2302",0.8151779046303279]
[321.840135439755,1418.98067220052,191478.515625,95740.09375,126516.171875,152986.0625,78963.4375,124527.484375,188808.84375,210649.9375,168580.328125,225428.453125,196745.90625,126244.375,230034.890625,163165.296875,174021.015625,210,"potential bp",0.906859857663378,null,230034.890625,"p2303",0.8689907178059414]
[233.910760617572,1418.68467610677,168206.828125,106494.734375,105450.0625,151988.640625,142799.4375,129064.75,152277.5,150978.640625,152292.28125,169650.546875,161758.65625,109054.1796875,178936.234375,165898.265625,155378.765625,210,"bp|C13 isotope #1",0.881798422729658,null,178936.234375,"p2304",0.7731830826595532]
[235.908943631142,1419.75266927083,140952.078125,86769.734375,86948.8828125,139881.90625,74495.7265625,125156.28125,110851.9375,136415.859375,112889.3671875,148454.8125,136315.03125,93950.546875,169116.0625,138636.46875,153051.328125,210,"potential bp|C13 isotope #1",0.933768818816385,null,169116.0625,"p2305",0.9267035105809313]
[325.836498898039,1419.1486735026,117627.796875,62826.5078125,60399.63671875,97433.3515625,48390.88671875,93279.8125,101851.8359375,100760.2421875,100331.9921875,132410.859375,118938.4375,77016.0625,125312.7734375,111947.71875,107118.6640625,210,"potential bp",0.892700820826037,null,132410.859375,"p2306",0.9339544705406313]
[193.879110438163,1420.11333821614,84279.5859375,49691.90234375,60133.00390625,81499.765625,42333.65625,71607.46875,66347.828125,73789.96875,94466.8515625,79076.609375,87954.40625,79529.0234375,94555.9765625,81795.90625,85722.171875,210,"fragment?",0.938231933176191,null,94555.9765625,"p2307",0.8956217298223483]
[414.768761262186,1418.22307880108,43520,0,0,23731.208984375,6343.484375,19988.064453125,33319.43359375,30761.515625,29502.318359375,37778.21875,26847.6953125,22864.673828125,32308.583984375,26600.18359375,36725.234375,210,"potential bp",0.830105818751274,null,43520,"p2308",0.8308847435784383]
[176.047388239348,263.479865519205,1158267.125,740964.6875,1237341.125,2276873.25,2380437.75,2791809.75,2709449.5,3346012.25,3452688.25,296221.4375,696366.8125,678402.6875,512541.28125,504392.53125,514386.78125,211,"bp",0.87376331487641,1,3452688.25,"p2309",1,"176:100"]
[244.1866214966,260.782168070475,0,0,0,35138.0390625,36102.3046875,34176.9375,49243.33203125,40809.12109375,37352.1796875,0,0,0,0,0,0,211,"potential bp",0.881758132181239,null,49243.33203125,"p2310",0.9385786531451825]
[202.095411027551,461.017110188802,2917432.5,3379725.75,3118749.25,0,0,0,0,0,0,2686350.25,2500994.5,3414637.25,2743343.75,3159420.25,3339332.5,212,"bp",0.96589093181556,1,3414637.25,"p2311",1,"202:100_187:96_268:55_193:44_226:38_273:21_303:14_140:14_123:11"]
[187.030341864967,462.156880696614,2897878,3292204.5,3275536.25,0,0,0,0,0,0,1196242,826468.4375,1346727.875,2368705.25,3016348.5,2836877.75,212,"fragment?",0.972361442724984,null,3292204.5,"p2312",0.8878384574053051]
[268.099226719962,459.819544011896,1515381.25,1615236.75,1892554,0,0,0,30189.46484375,14126.498046875,0,1052923.125,927856.125,1262803.625,1333344.875,1515973.875,1540773.75,212,"potential bp",0.976914766459917,null,1892554,"p2313",0.9719262523523012]
[193.110368979511,462.389868164062,1368635,1502945.875,1343476.75,41589.85546875,44223.46484375,44098.609375,50506.76171875,51331.09375,49179.90234375,1338678,1268003.75,1449314.375,1226359.25,1515190,1483545.75,212,"fragment?",0.974302911148491,null,1515190,"p2314",0.9960133866694599]
[226.0953181796,462.711439344618,1086953.5,1258334.625,1307430.125,0,0,0,0,0,0,735709.1875,597045.75,865205,1033857.0625,1266939.875,1042610.4375,212,"potential bp",0.931107654467548,null,1307430.125,"p2315",0.9614827980647479]
[273.132238788592,464.796220567491,560480.8125,646535.9375,620381.5,0,0,0,0,0,0,406939.3125,369484.40625,701190.375,525937.875,611842.8125,531389.9375,212,"potential bp",0.925723068350565,null,701190.375,"p2316",0.9862521316016807]
[303.142908544809,461.20166015625,371614.84375,424940.65625,351261.5,0,0,0,0,0,0,250814.640625,261863.453125,332313.375,310941.21875,487774.90625,395645.53125,212,"potential bp",0.903161113411968,null,487774.90625,"p2317",0.9740487832526296]
[140.058601550731,461.880615234375,324799.75,340950.375,342297,0,0,10679.923828125,16774.751953125,39789.765625,24656.205078125,231407.375,258019.0625,438220.875,255233.015625,281790.34375,476671,212,"fragment?",0.943334536819345,null,476671,"p2318",0.9631387360246336]
[123.079649754441,462.516530354817,273017.6875,298546.46875,343177.59375,9269.5341796875,7662.96923828125,10108.15625,15398.09375,19223.771484375,49860.7109375,295311.5,230699.234375,337561.53125,275136.0625,347080,370757.25,212,"fragment?",0.901870874118706,null,370757.25,"p2319",0.9882903301564596]
[201.17296302994,473.115934244791,328128.78125,230085.625,321013.59375,124323.1796875,137444.734375,153852.0625,125844.828125,147269.953125,147829.5625,1335320.875,3406742.25,1767529.5,167395.8125,182788.734375,211902.1875,213,"bp",0.918234947246423,1,3406742.25,"p2320",1,"201:100_202:12"]
[202.176365112892,474.311553955078,0,0,0,19534.662109375,12498.9482421875,23709.5078125,13422.599609375,24349.365234375,15868.712890625,199024.046875,424849.03125,243109.96875,0,0,0,213,"bp|C13 isotope #1",0.912167335192448,null,424849.03125,"p2321",0.9873102819287957]
[136.038514584957,575.738444010416,3393698.25,1080372.125,1019559.8125,0,0,0,13290.638671875,0,13475.6552734375,0,0,431274.53125,808383,713221.9375,504836.1875,214,"bp",0.943196026917102,1,3393698.25,"p2322",0.9999999999999999,"136:100"]
[88.1000177378062,1339.58467610677,978147.5,930689.1875,981337.625,588391.75,1182467,3297842.5,875390,882384.6875,1034767.625,1013446.3125,1141442,1070091,972024.8125,997465.3125,1160278.875,215,"bp",0.994442097035408,1,3297842.5,"p2323",1,"88:100"]
[113.084131580669,306.790063476562,1802645.875,1626791.125,1704673.5,213018.28125,234664.90625,261031.375,267218.4375,241312.140625,253251.09375,1158327.375,3284012,1230689.625,2132566.25,1902299,1705128.375,216,"bp",0.91288935271407,1,3284012,"p2324",1.0000000000000002,"113:100"]
[253.15369956146,1406.41334364149,1012633.25,2186195,1271146.75,0,0,0,0,0,0,573728.8125,372412.40625,840265.75,2375547,2465602.25,3227535.5,217,"bp",0.924450671153829,1,3227535.5,"p2325",1,"253:100"]
[241.178888143837,939.75640258789,2322731.25,2542804.5,2374785.25,0,0,0,0,0,15354.3486328125,1526643.625,1699434.5,2000322.875,1699250.625,2131894.5,3154531.5,218,"bp",0.990059606786363,1,3154531.5,"p2326",1,"241:100_254:19_242:13_237:6"]
[254.162872889194,937.510437011718,424732.125,519485.65625,538557.875,0,0,0,0,0,0,254674.640625,269250.125,364112.5,441646.75,465561.53125,608389.6875,218,"potential bp",0.981876663436261,null,608389.6875,"p2327",0.98265654985852]
[242.182213382983,937.202989366319,311622.9375,421045.9375,342047.59375,0,0,0,0,0,0,228621.90625,150827.578125,240105.265625,259549.125,277493.5,381718.8125,218,"bp|C13 isotope #1",0.949967094627949,null,421045.9375,"p2328",0.9759683278960278]
[237.184043238744,935.458441840277,135123.296875,153978.875,177946.53125,0,0,0,0,0,0,87012.6015625,84958.625,77977.921875,116926.8125,139391.3125,149285.96875,218,"fragment?",0.943244825030451,null,177946.53125,"p2329",0.9614085290750423]
[204.147498031266,937.455546061197,95782.7109375,87832.1875,96335.453125,0,0,0,0,0,0,70660.90625,81317.296875,100055.3046875,73635.2109375,68901.515625,111508.21875,218,"fragment?",0.858020675487956,null,111508.21875,"p2330",0.9767535722609524]
[171.075605093291,936.027777777777,60789.44921875,80557.21875,99466.34375,0,0,0,0,0,0,92902.40625,98483.0078125,91716.21875,81576.6171875,108815.421875,64378.42578125,218,"fragment?",0.800493108502183,null,108815.421875,"p2331",0.862605069045144]
[121.056114675437,936.614364624023,84643.4140625,86063.546875,93042.546875,0,0,0,0,0,0,16836.45703125,32528.8125,0,54871.1953125,64266.046875,90821.7109375,218,"fragment?",0.866738202244097,null,93042.546875,"p2332",0.8680810571340358]
[266.164514395598,231.199333699544,1502464.625,518590.03125,1339780.375,1762176.125,2240598,2225712.25,3012008.75,2874050.25,2941581.75,634053.6875,1646802.375,1031188.625,531261.9375,746934.1875,581874.5625,219,"bp",0.972387484346145,1,3012008.75,"p2333",1.0000000000000002,"266:100_198:23_303:16_267:13_171:12_110:11_326:10_210:8"]
[198.162072075747,228.384532674153,354767.28125,216567.4375,226827.390625,451422.46875,682763.8125,588236.9375,513693.40625,604165,555386.125,269570.59375,311991.0625,211830.40625,283531.5,93374.2421875,259067.203125,219,"fragment?",0.958197387531912,null,682763.8125,"p2334",0.8530376737736002]
[303.240913526993,228.577536949744,0,162478.953125,383717.25,332596.75,487368.46875,420427.40625,436408.875,471912.9375,454765.28125,0,315829.59375,61545.25390625,205697.71875,67596.2890625,158914.4375,219,"potential bp",0.952971446566014,null,487368.46875,"p2335",0.8002344334348356]
[267.167845549803,230.506554497612,196936.71875,0,80837.1171875,238453.40625,288187.34375,288882.84375,389258.65625,369099.5625,388661.4375,0,217919.046875,0,0,0,0,219,"bp|C13 isotope #1",0.968450989144888,null,389258.65625,"p2336",0.9790708268066353]
[171.125928069105,233.719998677571,0,0,0,248583.3125,330115.6875,303598.8125,347303.65625,307383.9375,341107.21875,0,0,0,0,0,0,219,"169.11+H2",0.967995844032231,null,347303.65625,"p2337",0.8960712280523492]
[110.10955831613,229.706700134277,0,0,210589.0625,255221.03125,331314.1875,299748.375,277101.875,342687.125,277970.09375,0,216342.734375,0,170085.875,203115.84375,0,219,"fragment?",0.938252390302081,null,342687.125,"p2338",0.7658923144082554]
[326.000731260456,234.570164998372,0,0,0,185656.953125,269552.1875,228554.90625,296014.59375,242780.046875,301922.09375,0,0,0,0,0,0,219,"potential bp",0.955041021703833,null,301922.09375,"p2339",0.9050817174494776]
[210.102123304098,231.81566619873,0,0,0,121948.53125,159222.03125,155172.0625,229861.328125,204386.96875,209163.34375,0,0,0,0,0,0,219,"butylation",0.951132948279125,null,229861.328125,"p2340",0.9235629327566206]
[97.9767365780205,231.838167826334,0,0,0,80642.453125,97589.359375,91575.6875,155106.59375,151183.515625,160638.359375,0,0,0,0,0,0,219,"fragment?",0.948614389741194,null,160638.359375,"p2341",0.9260934392867394]
[169.110305694402,234.353998819986,0,0,0,107290.4453125,145156.140625,138339.65625,150344.40625,144313.578125,153510.296875,0,0,0,0,0,0,219,"171.13-H2",0.947768726254221,null,153510.296875,"p2342",0.899013809130328]
[139.003452175303,232.121332804361,0,0,0,80617.875,101113.3046875,103312.734375,134923.09375,133358.765625,135383.765625,0,0,0,0,0,0,219,"fragment?",0.949238892181861,null,135383.765625,"p2343",0.9209473630887601]
[187.12085949467,233.930333455403,0,0,0,84499.2265625,121321.9296875,110287.4609375,133587.328125,129375.7578125,120599.0234375,0,0,0,0,0,0,219,"fragment?",0.942103457916388,null,133587.328125,"p2344",0.905942034004185]
[311.222533989741,233.076166788736,0,0,0,52259.58203125,56458.62890625,72786.6640625,91272.0546875,117527.3359375,77936.390625,0,0,0,0,0,0,219,"potential bp",0.934354941730874,null,117527.3359375,"p2345",0.9043591639347041]
[204.078746951293,230.78514099121,108703.890625,0,0,69885.0078125,87906.640625,79642.7734375,110570.8203125,88247.0859375,96249.2734375,0,0,0,0,0,0,219,"fragment?",0.914574833250384,null,110570.8203125,"p2346",0.8468901334749136]
[329.994776292143,234.789499918619,0,0,0,62727.03515625,81368.03125,76581.75,105580.7578125,78947.3671875,80918.859375,0,0,0,0,0,0,219,"potential bp",0.946570632657559,null,105580.7578125,"p2347",0.9001866834895476]
[272.177220097779,235.902498881022,0,0,0,61578.2265625,74024.515625,68844.09375,97775.3828125,69820.0390625,73518,0,0,0,0,0,0,219,"potential bp",0.931803636009896,null,97775.3828125,"p2348",0.8945840123117849]
[304.244418083186,229.380833943684,0,0,0,61933.375,96811.4140625,67686.8984375,78310.15625,76341.890625,86712.1484375,0,0,0,0,0,0,219,"potential bp|C13 isotope #1",0.902247240253649,null,96811.4140625,"p2349",0.878318028593385]
[300.133627532729,231.174496968587,0,0,0,82376.5234375,92639.1796875,82510.65625,89692.796875,96028.828125,92718.921875,0,0,0,0,0,0,219,"potential bp",0.955398260360259,null,96028.828125,"p2350",0.8834103780043961]
[351.238410350304,233.715833028157,0,0,0,48095.4453125,63048.88671875,63352.85546875,87917.140625,68243.0859375,80269.0390625,0,0,0,0,0,0,219,"potential bp",0.909940808519941,null,87917.140625,"p2351",0.9158696275940694]
[342.146603969566,231.356333414713,0,0,0,53876.4296875,66417.65625,44810.59375,71265.1328125,86624.8828125,64612.59375,0,0,0,0,0,0,219,"potential bp",0.902863636057029,null,86624.8828125,"p2352",0.8961904340555498]
[199.165355905762,230.711001078287,0,0,0,66716.0625,72438.640625,72465.7734375,66530.125,72042.25,80697.296875,0,0,0,0,0,0,219,"fragment?|C13 isotope #1",0.918607833864992,null,80697.296875,"p2353",0.8750542785656307]
[308.196477094941,229.819498697916,0,0,0,61384.86328125,73062.640625,69781.1015625,78997.4453125,79002.7265625,56379.265625,0,0,0,0,0,0,219,"potential bp",0.960065288833134,null,79002.7265625,"p2354",0.8741718257886872]
[288.146423705326,232.094332377115,0,0,0,42403.7890625,49581.703125,52502.42578125,52796.29296875,77368.28125,75338.9921875,0,0,0,0,0,0,219,"2M+Na",0.881123962897485,null,77368.28125,"p2355",0.9028553958287086]
[359.173036912853,232.311836242675,0,0,0,49170.125,70018.140625,60723.20703125,66781.3046875,58284.47265625,73902.7890625,0,0,0,0,0,0,219,"potential bp",0.91436011806448,null,73902.7890625,"p2356",0.8899058196847299]
[353.277515812173,232.101666768391,0,0,0,50553.33203125,56222.32421875,56841.25390625,60041.33203125,65469.72265625,68263.203125,0,0,0,0,0,0,219,"potential bp",0.920527801249382,null,68263.203125,"p2357",0.8984098943883969]
[162.068075554272,234.347501118977,0,0,0,35866.27734375,49271.10546875,50057.5078125,66974.0234375,57436.8125,59727.98046875,0,0,0,0,0,0,219,"fragment?",0.891862515720474,null,66974.0234375,"p2358",0.9184519216066545]
[319.235803197201,233.938334147135,0,0,0,32196.822265625,49331.91796875,48290.82421875,56821.08984375,46815.7109375,64573.19921875,0,0,0,0,0,0,219,"potential bp",0.849860890720936,null,64573.19921875,"p2359",0.9084775092375403]
[329.173142103471,233.450167338053,0,0,0,42085.5703125,41890.13671875,56922.92578125,61416.75,59729.98828125,51827.46875,0,0,0,0,0,0,219,"2M+ACN+Na",0.887919199973336,null,61416.75,"p2360",0.8990439365939951]
[346.282895708498,234.598668416341,0,0,0,43204.48828125,47892.16015625,44164.3671875,60945.59375,40702.18359375,51185.28515625,0,0,0,0,0,0,219,"potential bp",0.908093078289323,null,60945.59375,"p2361",0.8857332303667571]
[230.151823892857,232.589164733886,0,0,0,29980.734375,49025.1640625,44631.3046875,45599.91796875,41493.0234375,46819.73046875,0,0,0,0,0,0,219,"fragment?",0.836179459429307,null,49025.1640625,"p2362",0.8888021905170937]
[128.120086971674,229.443499247233,0,0,0,38787.02734375,47524.82421875,36117.4921875,40007.68359375,36021.62890625,35772.83984375,0,0,0,0,0,0,219,"fragment?",0.849520323299018,null,47524.82421875,"p2363",0.847242807301261]
[375.298121512951,234.570002237955,0,0,0,27422.861328125,36547.578125,39836.6875,45055.84375,46718.71875,44043.109375,0,0,0,0,0,0,219,"potential bp",0.866220248674431,null,46718.71875,"p2364",0.9139684354998892]
[364.12846160207,233.006001790364,0,0,0,25370.701171875,30858.404296875,35265.1875,35153.12109375,40392.515625,36365.9609375,0,0,0,0,0,0,219,"potential bp",0.897924614716852,null,40392.515625,"p2365",0.9030746258714935]
[291.167956412721,233.684333801269,0,0,0,21916.57421875,31423.6171875,30958.392578125,39019.296875,33353.76953125,38916.03515625,0,0,0,0,0,0,219,"potential bp",0.812071072193123,null,39019.296875,"p2366",0.9154756959473194]
[312.136054896154,232.562334696451,0,0,0,18597.33984375,31916.125,30983.263671875,32969.94140625,36181.375,33355.42578125,0,0,0,0,0,0,219,"potential bp",0.833785770764413,null,36181.375,"p2367",0.9079599796452605]
[319.308546570528,233.021001180013,0,0,0,21032.517578125,26769.712890625,28380.890625,26446.884765625,29494.99609375,23614.5546875,0,0,0,0,0,0,219,"potential bp",0.816598759835928,null,29494.99609375,"p2368",0.878824044014525]
[187.046979469774,686.113372802734,1016392.0625,1198092.125,1175054.5,0,0,0,0,0,0,2849974.75,2992745,2093216.375,1624185,2073544.5,0,220,"bp",0.87564458794271,1,2992745,"p2369",1,"187:100"]
[73.0527517721788,532.286669921875,1698923.625,1815664.625,2972101.75,31890.404296875,23390.875,11376.1640625,94987.78125,85158.3125,75701.453125,188318.15625,182140.296875,340388.375,2157823.75,2181330.5,1601258.75,221,"bp",0.94637754166393,1,2972101.75,"p2370",0.9999999999999999,"73:100"]
[192.136275242914,283.767598470052,1673382.75,624874.0625,1634192,1601768,1493317.25,1577356.625,2805964,2959737,2889738.75,798520.9375,2448309,1948544.75,427189.75,1002144.625,723711.9375,222,"bp",0.965218734457392,1,2959737,"p2371",1.0000000000000002,"192:100_209:32_193:10_116:8"]
[209.162785308741,283.851733398437,449222.125,234455.75,484628.75,452691.90625,455245.4375,565358.1875,867459.0625,937721.1875,848942.6875,310386.15625,755176.875,815408.25,207386.125,296193.15625,179485.234375,222,"2M+NH3",0.961682139090065,null,937721.1875,"p2372",0.9630466109832471]
[193.139583552336,284.205099487304,0,0,144279.9375,155092.375,171254.8125,160996.421875,248290.734375,267306.4375,302356.21875,0,230280.390625,222038.734375,0,113936.3671875,0,222,"bp|C13 isotope #1",0.961002378387191,null,302356.21875,"p2373",0.8960816070336106]
[116.083701453221,283.643099975585,0,0,138818.28125,110851.546875,116836.1796875,109048.6796875,165883.203125,220771.609375,217161.421875,0,197897.140625,222973.421875,0,55246.3046875,0,222,"fragment?",0.94838591379939,null,222973.421875,"p2374",0.8770201194208088]
[161.105196859648,859.557612492488,2045908.125,2014773.375,1769456.625,8936.484375,0,0,53396.828125,58138.33203125,55658.07421875,2200021,2066575.75,2407137.75,1752036.5,1779432,2920651,223,"bp",0.91100921456281,1,2920651,"p2375",1,"161:100_145:68"]
[145.11030726108,858.788598632812,1458264.375,1607615.25,1336885.875,23885.587890625,28164.58203125,19390.509765625,47618.15234375,32401.423828125,43517.27734375,1428498.125,916656,1028060.5,1238245.625,1421308.625,1974543,223,"oxidation/reduction",0.990254221614218,null,1974543,"p2376",0.9516483960421768]
[521.241779428306,225.32511223687,2895439.25,1207465.5,1162316,0,0,0,0,0,0,2371239,1517742.125,2087233.875,709206.125,1272034.75,1144049.5,224,"bp",0.953218625456132,1,2895439.25,"p2377",1,"521:100_522:32"]
[522.244732565145,225.06511094835,938402.625,493380.3125,343618.15625,0,0,0,0,0,0,787745.1875,478321.84375,778638.125,244202.34375,428462.5,365909.75,224,"bp|C13 isotope #1",0.927261888547897,null,938402.625,"p2378",0.9938356312753304]
[242.163070826544,297.011804199218,0,58801.546875,61095.16015625,0,0,0,0,0,0,0,0,0,909912.4375,1991801.125,2891020,225,"bp",0.961023668282266,1,2891020,"p2379",1,"242:100_186:33_243:14_276:13"]
[186.100549496654,296.413497924804,179820.953125,162383.015625,161728.53125,0,0,0,28314.69140625,26567.3046875,34955.60546875,59355.19921875,157308.6875,170825.828125,319962.53125,838792.5625,949504.8125,225,"butylation",0.92629916895047,null,949504.8125,"p2380",0.9667361053602148]
[243.166371598634,299.375671386718,0,0,0,0,0,0,0,0,0,0,0,0,119829.578125,277550.25,403908.5,225,"bp|C13 isotope #1",0.89824939289071,null,403908.5,"p2381",0.9996382848767458]
[276.147129538164,298.940002441406,0,0,0,0,0,0,0,0,0,0,0,0,158989.453125,329757.40625,367051.625,225,"potential bp",0.877430789855766,null,367051.625,"p2382",0.9883563400965086]
[263.245844629636,239.386751174926,0,0,0,36968.0703125,54179.3828125,50181.0546875,74518.1328125,72362.6328125,67320.21875,0,1057195,2863945.25,0,0,0,226,"bp",0.921516054893204,1,2863945.25,"p2383",1.0000000000000002,"263:100_315:85"]
[315.204462007469,243.728556315104,0,0,0,31364.923828125,40044.234375,47334.5234375,53044.59375,46589,49435.421875,992826.9375,2444964.5,2367593,0,0,0,226,"potential bp",0.88329035130482,null,2444964.5,"p2384",0.8436972316968233]
[191.115706228548,1116.00638094815,2205929.5,2481292.5,2147699,4858.1259765625,0,0,0,0,6054.033203125,2262399.75,1670859.875,2282276.75,2093109.25,2441170.25,2814555,227,"bp",0.976943289336644,1,2814555,"p2385",1,"191:100_215:47_242:37"]
[215.127012223843,1117.94669596354,1102206,1244134.625,1336313,0,0,0,0,0,0,788372.5625,675155.625,849660.125,1055930.375,1140105.25,1122458.5,227,"potential bp",0.985772546389893,null,1336313,"p2386",0.9652614142203683]
[242.137799498469,1118.91891818576,961897.75,1050146.75,907625.125,0,0,0,0,0,0,806240.8125,725885.5,872541.1875,930824.8125,978388.875,917836.0625,227,"potential bp",0.970848211113232,null,1050146.75,"p2387",0.9871461184621401]
[145.09327493906,373.507890489366,1808890.625,2136017.25,1674365.375,0,0,0,0,0,0,1851834.5,2178731,2799145.75,1934460.5,1968470.625,2100838.25,228,"bp",0.948439552066526,1,2799145.75,"p2388",1.0000000000000002,"145:100_123:35_305:31"]
[123.032151888968,368.987931315104,970125.3125,913006.0625,796321.0625,26961.857421875,19042.291015625,14828.119140625,92987.7890625,72952.015625,68170.125,730479.8125,455496.46875,501325.6875,507578.53125,406320.40625,731524.0625,228,"fragment?",0.823279721817129,null,970125.3125,"p2389",0.827355710276622]
[305.158716756248,370.146667480468,632756.0625,857720.25,700209.75,0,0,0,0,0,0,808878.25,638466.6875,798935.0625,552544.5625,491104.0625,707506.5625,228,"potential bp",0.875930328558482,null,857720.25,"p2390",0.9610281631921279]
[171.125939610316,286.670066324869,1518763.25,918982.75,2178408,383625.625,573318.75,606184.4375,913981.6875,910135.3125,858656,436658.625,2775410,474384.09375,250502.765625,293412.6875,381098.15625,229,"bp",0.959408852008485,1,2775410,"p2391",1,"171:100_172:10"]
[172.129364476309,289.210403442382,241810.625,92173.390625,225995.078125,32724.751953125,44424.86328125,56082.05078125,88638.0390625,86738.234375,87365.5703125,0,272754.03125,0,0,0,0,229,"bp|C13 isotope #1",0.936029134302809,null,272754.03125,"p2392",0.9527172903507602]
[145.157902578455,901.533330281575,1808895.5,2305427.75,1880280.75,0,0,0,2644557,2481297.25,2737838.75,1892305.875,2038062.875,1912878.5,2115385,1942021.75,1907604.5,230,"bp",0.843586336546518,1,2737838.75,"p2393",1,"145:100"]
[238.131665518923,435.569736735026,1029393.5625,1172293.125,1113205.625,1407682.375,1530493.25,1954158.25,1708934.125,2676923.25,2736566.25,1207019,1122044.25,910827.0625,914388.4375,974203.75,993124.75,231,"bp",0.931102549864121,1,2736566.25,"p2394",1,"238:100_239:13"]
[239.135044029996,436.688201904296,156969.890625,187607.921875,165081.09375,186162.015625,211726.78125,239755.421875,208995.984375,357607.0625,291933.96875,124707.28125,149832.046875,130277.703125,129793.2421875,189938.140625,126288.9765625,231,"bp|C13 isotope #1",0.923494490977634,null,357607.0625,"p2395",0.931270844029123]
[129.090248765039,829.748500279017,1094142.875,2549340.5,2689068.5,10444.6376953125,0,9608.6650390625,40003.12890625,11936.966796875,21106.26171875,2325375.25,720649.125,2500204.25,1175084.375,2369772.75,612790.375,232,"bp",0.945304413808726,1,2689068.5,"p2396",1.0000000000000002,"129:100_78:24"]
[77.9483824812134,834.680594889323,524376.5,655864,592530.5625,32524.6875,39942.98046875,36765.97265625,68338.328125,38218.5,32401.140625,529666.4375,522885.0625,607227.5,610150.75,617058.9375,359407.46875,232,"fragment?",0.97041305359521,null,655864,"p2397",0.8852822961265718]
[270.072921148333,824.153442382812,94394.4609375,123278.4609375,102528.921875,0,0,0,0,0,0,102994.1640625,69525.21875,92835.8515625,73493.4140625,76049.2890625,107848.328125,232,"potential bp",0.923746127067506,null,123278.4609375,"p2398",0.8385370777143708]
[313.104018796061,827.269660101996,86122.609375,108306.90625,80244.890625,0,0,0,0,0,0,53501.6328125,51891.49609375,65484.99609375,43057.30859375,73276.1328125,71408.15625,232,"potential bp",0.836592358980777,null,108306.90625,"p2399",0.8310071490813741]
[145.157900590746,918.882526104266,1735516.625,2144737,2008636.625,0,0,2283319,2644557,2481297.25,2408386.25,1904622.625,1921735.5,1788272.875,2115385,1942021.75,1885417.875,233,"bp",0.894236218218847,1,2644557,"p2400",1.0000000000000002,"145:100"]
[227.188545167247,246.033465576171,2016777.375,1205677.875,2579902.75,194841.265625,203977.125,218788.46875,226596.171875,187999.171875,184765.265625,842597.9375,1031521.9375,778515.125,354606.59375,551337,227993.890625,234,"bp",0.953784508014401,1,2579902.75,"p2401",0.9999999999999999,"227:100"]
[127.946197840543,165.884599812825,2503719.5,2509040,2457731.5,2291704.75,2280321.5,2229127.75,2538790.75,2574818.25,2534132.75,2445126.25,2459738,2343437,2275753,2499001.75,2564092.25,235,"bp",0.959939579132697,1,2574818.25,"p2402",1.0000000000000002,"128:100_168:33_212:7"]
[167.938754866649,163.656532287597,792029.5625,848820.25,794392.75,706432.3125,753856.375,731496.625,835953.5625,833418,834123.3125,765107.5,788545.8125,785327.9375,746967.625,797276.5625,820309,235,"potential bp",0.933026471364396,null,848820.25,"p2403",0.882339347273554]
[211.928563245051,162.038774108886,144687.671875,156921.546875,158121.546875,135574.28125,148495.9375,150733.171875,166719,163519.828125,158678.265625,151010.78125,153778.765625,167487.8125,145834.9375,184687.6875,148692.765625,235,"potential bp",0.831885749355894,null,184687.6875,"p2404",0.427016203294568]
[304.295886544951,171.667599487304,103831.671875,103401.59375,102048.171875,96888.9296875,86914.3984375,100830.890625,92432.5546875,93695.375,93425.8203125,95757.890625,98839.125,101686.9453125,92508.328125,110269.8984375,109737.390625,235,"potential bp",0.957436575366565,null,110269.8984375,"p2405",0.3135630070160486]
[121.073888442804,779.050073242187,1087959.5,916496.3125,697867.0625,19445.3984375,14097.5615234375,14069.4384765625,70715.984375,65999.40625,65440.65234375,1118250.125,2573468.5,422028.65625,600305.125,720980.1875,809057.5625,236,"bp",0.957659498193234,1,2573468.5,"p2406",1.0000000000000002,"121:100"]
[441.25853801451,293.060836791992,1539608.25,2001146.25,2555566.75,0,0,0,0,0,0,0,0,0,1786564.5,2274184.75,1667389.625,237,"bp",0.839320210741034,1,2555566.75,"p2407",1,"441:100_357:39"]
[357.135688867149,293.481831868489,878419.5,919178.5625,1000768,0,0,0,0,0,0,0,0,0,752731.3125,869783.1875,761506,237,"fragment?",0.845240419143306,null,1000768,"p2408",0.9865848667183159]
[202.131973256297,329.279251098632,1728650,1959198.5,1683103.875,0,0,0,15347.9609375,11216.6318359375,12723.97265625,1661658.25,1473455.625,2548231.25,912181.625,1097880.625,1422062.75,238,"bp",0.972749689474758,1,2548231.25,"p2409",1.0000000000000002,"202:100"]
[194.115575202404,298.818870035807,538341.0625,340008.53125,318435.65625,289068.625,349403.34375,367570.25,493355.25,538875.5,657709.5625,1780620.5,2415623,2506525,277140.09375,221072.53125,339691.5,239,"bp",0.982911658514568,1,2506525,"p2410",1.0000000000000002,"194:100_211:24_263:21"]
[211.14203130853,299.016310471754,100396.890625,58314.98828125,52533.9609375,71061.15625,77337.609375,76060.9296875,108686.453125,121321.515625,136380.1875,406637.53125,601548.5,570789.6875,0,0,83803.53125,239,"2M+NH3",0.921936106152501,null,601548.5,"p2411",0.9941522518097601]
[263.173197218135,294.603418986002,0,0,129285.9921875,82581.484375,69261.6484375,83108.1171875,114103.6171875,112596.046875,124487.2421875,155294.46875,521491.65625,198983.78125,106139.046875,0,117814.25,239,"potential bp",0.933613143716691,null,521491.65625,"p2412",0.7586457180313654]
[206.105639886703,532.224362460049,1167301,1317011.375,1202672.5,0,0,0,12012.0673828125,9260.283203125,0,2473273.5,1227439.5,1149496.875,713664.0625,715354.875,832508.8125,240,"bp",0.922975540299676,1,2473273.5,"p2413",0.9999999999999999,"206:100"]
[532.435513225135,264.627272172407,1844038.125,2124814.25,2383784.25,0,0,0,11949.45703125,9534.2724609375,0,1352617.75,1645737.125,581802.75,2218467.5,1804967.75,2471415.5,241,"bp",0.824669058710547,1,2471415.5,"p2414",1.0000000000000002,"532:100_532:100_410:61"]
[532.435449769102,260.822082519531,1744482.625,1571361.875,2194249,0,0,0,11949.45703125,10833.59765625,9693.611328125,1352617.75,1645737.125,581802.75,2218467.5,1804967.75,2471415.5,241,"centroid artefact",0.841281659993966,null,2471415.5,"p2415",0.9904618433756055]
[410.2521172396,258.645161946614,723604.3125,826212.125,1502497.75,0,0,0,0,0,0,0,0,0,1340808,1325705.625,888552,241,"fragment?",0.939726154725652,null,1502497.75,"p2416",0.8230185565370719]
[179.080677698669,1077.11779785156,2033962.25,2051375.5,2093925.875,0,0,0,0,0,0,1793399.75,1823668.25,2104597.25,2458942.5,2228029,1781040,242,"bp",0.963936406287964,1,2458942.5,"p2417",1,"179:100"]
[218.126668383456,292.853001185825,52248.95703125,106142.109375,0,0,0,0,0,0,0,74490.0703125,0,155876.34375,557589.3125,1803153.875,2416786.25,243,"bp",0.934574795134369,1,2416786.25,"p2418",1.0000000000000002,"218:100_244:47"]
[244.106092242148,290.714196777343,76877.2109375,0,55344.1484375,0,0,0,0,0,0,0,0,0,414768.28125,640547.4375,1138193.75,243,"potential bp",0.901292106748983,null,1138193.75,"p2419",0.9763764402274903]
[269.308051559219,428.444144112723,2360694.5,1613921.875,1866526.875,0,40152.58203125,0,51465.6171875,0,58022.13671875,407719.3125,0,0,0,0,0,244,"bp",0.845135495108164,1,2360694.5,"p2420",1,"269:100_140:56_98:12"]
[140.094964254455,428.928331163194,705204.75,897009.0625,1318596.625,0,0,0,48252.33984375,41735.6328125,25818.013671875,0,0,0,550592.8125,627755.9375,334349.53125,244,"fragment?",0.884895011687907,null,1318596.625,"p2421",0.7661799658274895]
[98.0843873786573,428.608662923177,273482.75,289426.40625,249281.359375,10744.09375,12644.9638671875,9930.580078125,15236.279296875,16201.015625,11254.32421875,0,0,0,81021.375,105646.34375,78801.15625,244,"fragment?",0.874896913099606,null,289426.40625,"p2422",0.9100940575926196]
[232.142321349441,315.998223198784,1795387.875,1611079.25,1453811.25,0,0,0,0,0,0,1842774,1450044,2357159.75,672011.3125,806272.375,1428588.25,245,"bp",0.94059712616586,1,2357159.75,"p2423",1,"232:100_325:55_576:25"]
[325.200255140287,317.946221245659,1050468.75,1294289.125,1159918.375,0,0,0,0,0,0,1069454.625,975626.75,1184311.75,591388.625,653630.0625,776132.5625,245,"potential bp",0.944493680629636,null,1294289.125,"p2424",0.9615233502432596]
[576.091158934611,313.050081888834,458494.40625,583706.6875,498012.375,0,0,0,56133.82421875,60660.6484375,45769.87109375,311580.125,370076,577624.5625,172415.609375,353080.34375,303758.625,245,"potential bp",0.821051798737171,null,583706.6875,"p2425",0.9267204732431437]
[219.092956687909,266.935668945312,1383554.875,1379712.875,1767300.125,0,0,0,0,0,0,786608,1011677.9375,1837466.375,1867023.125,2316722,975195.0625,246,"bp",0.916304510748453,1,2316722,"p2426",1,"219:100_339:23_290:15"]
[339.179571577464,270.821109347873,299554.96875,441480.21875,430546.78125,0,0,0,0,0,0,197066.5625,183931.265625,368189.4375,351981.375,525863.6875,476951.46875,246,"potential bp",0.842472742279877,null,525863.6875,"p2427",0.9219759591357428]
[290.129663789409,267.509573800223,0,150305.53125,315519.46875,0,0,0,0,0,0,0,111987.3359375,214304.734375,288444.34375,345930.34375,286265.65625,246,"potential bp",0.837064391568682,null,345930.34375,"p2428",0.8368617610694566]
[213.122571436234,1350.39000108506,1833610.75,2179532.75,2311645,0,0,0,0,0,0,665621.9375,526312.1875,1087192.75,1890038.25,2003894.25,2246646.75,247,"bp",0.993213477983129,1,2311645,"p2429",1,"213:100_214:9"]
[214.126009494521,1348.04444715711,159239.421875,142277.203125,213201.34375,0,0,0,0,0,0,54303.74609375,53641.01171875,73172.6796875,146309.546875,191668.921875,184800.0625,247,"bp|C13 isotope #1",0.968368919479817,null,213201.34375,"p2430",0.9834177431239716]
[213.122575670841,1359.72441948784,1833610.75,2308443,2221546.75,0,0,0,0,0,0,283333.03125,356592.4375,867196.3125,1890038.25,1997541.125,2246646.75,248,"bp",0.964061556712261,1,2308443,"p2431",1,"213:100"]
[923.654158886596,253.065558539496,1791671,2306291,1925940.875,0,0,0,0,0,0,1845965.25,1926822.75,2236123,1673921.375,1623266.375,2239960.75,249,"bp",0.907693482720569,1,2306291,"p2432",1.0000000000000002,"924:100"]
[265.153679065318,1166.45110405815,1802446.625,2254054.5,2243409.75,0,0,0,0,0,0,863055.125,713561.1875,1026850.75,1755381.25,2151842,2302337.75,250,"bp",0.987881454717722,1,2302337.75,"p2433",1,"265:100_133:14_266:14_197:13_287:6"]
[132.57692238679,1163.00778537326,253404.125,318948.40625,287500.65625,0,0,0,0,0,0,127716.5390625,110750.328125,143457.578125,239352.953125,267853.09375,281614.75,250,"multi-charged (2)",0.957879849227923,null,318948.40625,"p2434",0.995660044182007]
[266.157041957947,1166.62555609809,261603.5625,315209.25,273245.40625,0,0,0,0,0,0,105234.0703125,110429.953125,134007.703125,248558.84375,277413.125,313909.34375,250,"bp|C13 isotope #1",0.969958915168755,null,315209.25,"p2435",0.9959303009450942]
[197.116478899169,1167.16333007812,265390.03125,300680.53125,240537.453125,10469.0830078125,11996.79296875,11244.5048828125,10047.9296875,10683.65234375,11473.4404296875,200248.546875,169540.34375,239609.90625,207714.5625,270493.65625,274944.78125,250,"fragment?",0.972852667607476,null,300680.53125,"p2436",0.9422986958683941]
[287.135569204889,1166.71443684895,132592.0625,124849.890625,125344.5625,0,0,0,0,0,0,54086.64453125,44729.4921875,63461.359375,90551.4765625,129584.953125,122106.109375,250,"2M+Na",0.963723368025374,null,132592.0625,"p2437",0.9871907677770154]
[126.079317708201,427.786067708333,1527904.5,1722197.625,2286530.25,66286.234375,43605.5859375,60067.8203125,116437.078125,96464.2578125,117397.7109375,276481.71875,190188.859375,208130.8125,1655236.25,1524905.875,1127621.375,251,"bp",0.856303848306267,1,2286530.25,"p2438",1,"126:100_300:87_145:77_154:71_234:43_233:42"]
[300.110900037997,424.123835245768,1872502.875,1983094,1919197.625,0,0,0,0,0,0,0,0,0,1759522.125,1939624.875,1498217.125,251,"potential bp",0.870713032602291,null,1983094,"p2439",0.9714689994316527]
[145.052828837158,427.384246826171,1488260.75,1759832.625,1508665.375,0,0,0,0,12973.49609375,0,230410.203125,0,0,1133800.25,1217836.5,1524182,251,"potential bp",0.895309707301215,null,1759832.625,"p2440",0.9460952704430766]
[154.074219867749,427.893165588378,921721.375,1187971.875,1619981.625,0,0,0,37361.0703125,27316.931640625,25674.578125,406306.65625,346334.96875,394777.875,1064886.125,1151033.875,635683,251,"carbon monoxide",0.885032502628786,null,1619981.625,"p2441",0.9740312554499614]
[234.079285854854,424.841255187988,935391.9375,993178.8125,786558.5625,0,0,0,0,0,0,130835.40625,0,172354.46875,590528.25,477804.53125,854826.6875,251,"potential bp",0.84673517813931,null,993178.8125,"p2442",0.9101687345127162]
[233.126311270395,426.812425885881,504882.65625,911067.9375,950841.6875,0,0,0,0,0,0,146427.3125,0,0,826536.1875,612584.625,516935.0625,251,"potential bp",0.806337381021442,null,950841.6875,"p2443",0.980193596605186]
[168.068859431156,383.709893120659,2209375.5,2155358,2256774.5,0,0,0,0,0,0,232630.828125,145049.421875,364732.46875,1659164.25,2119748.25,1851369.25,252,"bp",0.978401082537197,1,2256774.5,"p2444",1,"168:100"]
[182.084541864247,342.918111165364,1804502.75,2253536.25,1961504.375,0,0,0,0,0,0,260359.125,288576.71875,320799.78125,1569795.75,1689888,1875744.375,253,"bp",0.977005624081867,1,2253536.25,"p2445",1,"182:100_168:100"]
[168.068846850069,344.838623046875,1403364.875,1819820.875,1614354.875,0,0,0,0,0,0,187934.09375,0,280997.53125,1759279.125,2244656.75,1700010.375,253,"methylation (-H2O)",0.963456416967822,null,2244656.75,"p2446",0.962113354419005]
[104.069564291439,363.40317026774,1472500.875,1687211,1695021,0,0,0,10320.70703125,10823.0400390625,7969.29052734375,1330668.25,2194970,2221555,1551315.375,1764713.375,1724449.125,254,"bp",0.963734672316776,1,2221555,"p2447",1.0000000000000002,"104:100_202:58"]
[202.095500000771,363.501115587022,756891.4375,1282364.75,846433.25,0,0,0,0,0,0,931351.75,773683.3125,777187,536271.875,618415,954279.5,254,"potential bp",0.917265118703506,null,1282364.75,"p2448",0.8943193156173651]
[185.069771522468,716.947093616832,1588218.875,1873089.75,2201039.75,0,0,0,0,14036.0546875,12862.1337890625,2015035.125,1843332.875,1879506.125,1866103.375,1661258.875,1916068.5,255,"bp",0.949023812285197,1,2201039.75,"p2449",0.9999999999999999,"185:100_421:50"]
[421.028327970552,713.863220214843,759897.125,787675.25,993997.25,0,0,0,0,0,0,916419.1875,587991.375,1101092.5,888966.6875,730985.4375,579662.4375,255,"potential bp",0.926503888858395,null,1101092.5,"p2450",0.9604794377438413]
[125.04769955813,519.542790004185,1912147.625,2024457.75,1886811.375,0,12225.861328125,10110.8828125,79091.59375,57227.7109375,48974.77734375,1232947.25,1332940,1914469,1725809.25,2113574,2169230.75,256,"bp",0.963911207517932,1,2169230.75,"p2451",1,"125:100"]
[216.111066126259,398.999111599392,1674820.25,1877957.75,1550742,0,0,0,0,0,0,2124703.75,1969104.875,1607022.375,1088124.125,1008957.9375,1881549.875,257,"bp",0.84763979077215,1,2124703.75,"p2452",1,"216:100"]
[133.073887422826,467.214400227864,2117678,1708763.375,1882007.625,58530.85546875,69812.7265625,69626.9765625,104708.6484375,96979.8203125,103406.046875,217469.140625,375800.15625,496197.3125,181674.375,246446.96875,252882.125,258,"bp",0.909266387579662,1,2117678,"p2453",1,"133:100"]
[257.137430392062,432.540222167968,344332.125,487397.34375,455706.28125,0,0,0,0,0,0,304178.5625,165555.890625,406605.625,461153,1080015.75,2102256.75,259,"bp",0.891722935176863,1,2102256.75,"p2454",0.9999999999999998,"257:100_200:96"]
[200.116163630523,427.143222384982,564438.625,674270.625,740158.3125,0,0,0,0,12903.8154296875,10797.0390625,367838.625,0,0,980883.75,1196536.125,2016508.875,259,"glycine (-H2O)",0.852448680458991,null,2016508.875,"p2455",0.9371482858238418]
[241.178886530809,968.447204589843,1790493.5,1822683.25,1824901.625,0,0,0,0,0,14356.0947265625,1038614.625,1090449.625,1404357.125,1382515.5,1652765.5,1994771.75,260,"bp",0.964875722514549,1,1994771.75,"p2456",1,"241:100_116:28_281:22"]
[116.103045708167,964.798109266493,406836,557228.75,499499.40625,0,0,0,0,0,0,459490.6875,356070.09375,474839.03125,374838.75,436260.1875,490527.53125,260,"fragment?",0.965076343080134,null,557228.75,"p2457",0.9649165414013479]
[281.173665215576,973.730326334635,323603.71875,404396.1875,368385.53125,0,0,0,0,0,0,247696.28125,205801.671875,304181.71875,256526.703125,337769.5,442986.5625,260,"potential bp",0.935466340565318,null,442986.5625,"p2458",0.9922292527196578]
[249.043561194041,816.94619547526,1864509.625,1897794.75,1961283.625,15552.517578125,21821.26953125,7384.0185546875,21335.72265625,11035.4189453125,9936.6689453125,1704116.625,1723289.625,1650292,1809973.75,1715627.25,1606178.375,261,"bp",0.977641617611645,1,1961283.625,"p2459",0.9999999999999999,"249:100_144:32_280:26_200:9"]
[143.920187681392,821.320532226562,580040.8125,554394.1875,544706.0625,225182.546875,233199.09375,200987.609375,405119.84375,193256.046875,199518.1875,517282.59375,536394.4375,522462.46875,552310.8125,622978.3125,500737.4375,261,"fragment?",0.949142871690952,null,622978.3125,"p2460",0.9429360011910269]
[280.022587348084,816.006659613715,165701.421875,482534.75,455540.59375,0,0,0,0,0,0,363641.15625,197534.40625,503590.28125,310311.5,397799.0625,90956.6484375,261,"potential bp",0.952878017688909,null,503590.28125,"p2461",0.8437773786075949]
[199.886649019196,817.009802246093,132975.5625,163317.84375,154997.96875,0,0,0,22814.41796875,0,0,133572.421875,174203.671875,139537.46875,134699.21875,157775.171875,144749.46875,261,"fragment?",0.879404641645036,null,174203.671875,"p2462",0.9831278868551978]
[126.115683597107,771.521074567522,1183946.25,1451318.375,1959858.875,28260.705078125,25731.630859375,14240.5849609375,0,22714.18359375,23709.298828125,73802.8125,63532.8125,128306.8828125,831814.5625,872417.1875,1106213.125,262,"bp",0.954704907131207,1,1959858.875,"p2463",1.0000000000000002,"126:100_340:26"]
[340.210901600209,771.351989746093,211927.515625,304751.78125,515149.4375,0,0,0,0,0,0,0,0,0,180295.921875,88498.9765625,95336.9296875,262,"potential bp",0.82798499990933,null,515149.4375,"p2464",0.941075853347654]
[266.057036444187,429.261444091796,1200412.875,1953235.625,1272836.125,0,0,0,0,0,0,786333.625,388305.96875,540271.3125,673155.375,815235.75,755816.8125,263,"bp",0.921194948709728,1,1953235.625,"p2465",1,"266:100_198:93_241:76_139:74_96:53_282:27_363:11"]
[198.100494696758,433.956692504882,1499702.875,1673568.75,1820875.875,0,0,0,14446.1552734375,0,0,672257.1875,509616.03125,564370.625,1430822.875,1643841.375,1149323,263,"fragment?",0.902688862016441,null,1820875.875,"p2466",0.900115627949311]
[241.276837589959,433.156935628255,1479337.625,1104213.125,1173518,31988.6484375,39535.80078125,40931.81640625,47002.1796875,59200.9453125,48898.55859375,262248.375,378503.84375,478682.78125,76178.171875,69204.75,101393.7578125,263,"fragment?",0.954557945206813,null,1479337.625,"p2467",0.7922329120508205]
[139.063337604999,434.186920166015,894722.5,1179704,1447082.25,0,0,0,32477.9375,23203.14453125,15991.9638671875,122261.7421875,156388.984375,193769.9375,980694.375,1151665.625,860255.4375,263,"fragment?",0.934750357633988,null,1447082.25,"p2468",0.844087918773597]
[96.0323818627288,432.149932861328,847513.375,1037324.5625,984777.125,289576.28125,284378.9375,307752.34375,411861.3125,419961.90625,387635.40625,570628.9375,505657.59375,608157.8125,895502,819571.5625,687980.25,263,"fragment?",0.907123443076068,null,1037324.5625,"p2469",0.9233588416588192]
[282.029351586285,428.298870086669,389104.3125,527059.3125,397230.625,0,0,0,0,0,0,430742.03125,212830.0625,0,232803.609375,317846.78125,515629.25,263,"potential bp",0.814122925404316,null,527059.3125,"p2470",0.8727867890515646]
[363.146026742236,432.135250091552,210571,192644.65625,192534.234375,0,0,0,0,0,0,141893.890625,0,83053.25,171800.625,176922.953125,77218.0078125,263,"potential bp",0.893097723919505,null,210571,"p2471",0.8896435120258596]
[285.143470645248,734.991668701171,1692834.125,1900863.125,1945556.125,0,0,0,0,0,0,0,0,0,1506464.5,1407628.5,1142167.625,264,"bp",0.959979209454797,1,1945556.125,"p2472",1.0000000000000002,"285:100_262:88"]
[262.045211180568,732.100830078125,1190144.125,1224498.25,1707537.875,0,0,0,0,0,0,0,0,0,1077673.125,1105376.5,1259699.375,264,"fragment?",0.907555039600362,null,1707537.875,"p2473",0.9777318107876645]
[187.084514032159,484.252264404296,1939892.5,1760226.25,1712327.625,8171.02783203125,15940.2099609375,12236.7998046875,37122.234375,17530.5546875,31516.650390625,651167.75,176826.953125,218508.609375,1635869.625,1928431.75,1558821.875,265,"bp",0.98290877911662,1,1939892.5,"p2474",1.0000000000000002,"187:100_222:49"]
[222.136822138926,486.661224365234,954705.8125,839438.375,864376.0625,0,0,0,0,0,0,468194.09375,293316.4375,442439.34375,355031.59375,333554.625,334713,265,"potential bp",0.911464427744025,null,954705.8125,"p2475",0.7939776813316667]
[133.073834288381,743.608532714843,1371580.375,1761361.5,1927596.875,18279.81640625,14188.2509765625,13496.455078125,27113.37109375,34871.69140625,26602.2890625,973057,1099217.875,1365452.5,1538915.375,1269013,1592465.875,266,"bp",0.913856200404579,1,1927596.875,"p2476",1,"133:100"]
[158.069190024701,502.679894341362,376977.59375,367362.28125,335971,0,0,0,0,0,0,127226.625,211297.890625,207633.953125,777274.0625,1585511.625,1925394.625,267,"bp",0.948726787649081,1,1925394.625,"p2477",0.9999999999999998,"158:100_135:29"]
[135.03544939706,499.59475326538,192603.203125,176466.546875,162325.71875,0,0,0,0,0,0,114367.1171875,78582.7890625,0,197664.265625,322842.5625,561126.375,267,"fragment?",0.911783620799034,null,561126.375,"p2478",0.945243918693835]
[284.08848649028,796.368564181857,648557.4375,1816319.25,1901557,0,0,0,0,0,0,1681617.25,1270848.5,1855681.75,1593207.625,1614474.875,272913.0625,268,"bp",0.960694055158871,1,1901557,"p2479",1,"284:100_518:59_245:32_267:23_434:21_285:11_217:10"]
[518.079206930892,795.695762634277,44031.1328125,603533.9375,1118806.625,0,0,0,0,0,0,753133.1875,179584.703125,564946.4375,489166.6875,657797.9375,0,268,"potential bp",0.92486603841748,null,1118806.625,"p2480",0.9062608679889254]
[245.148675760205,798.337897406684,532041.1875,485383.03125,588464.4375,0,0,0,0,0,0,343574.4375,392767.5625,601381.875,432922.9375,470736.40625,474028.5,268,"fragment?",0.942308552569587,null,601381.875,"p2481",0.8395739530263929]
[267.04422375967,801.126329210069,300007.15625,432303.6875,442661.90625,0,0,0,0,0,0,390028.21875,297493.28125,410315.53125,320553.125,393198.71875,235344.40625,268,"fragment?",0.957788387266773,null,442661.90625,"p2482",0.9518001404245129]
[434.117181762615,798.194898817274,373454.21875,394643.84375,280552.8125,0,0,0,0,0,0,240123.59375,260102.296875,248787.265625,180178.546875,173667.828125,208323.140625,268,"potential bp",0.928508731352519,null,394643.84375,"p2483",0.7776658232047287]
[285.091892493582,795.880711146763,0,175033.671875,217314.21875,0,0,0,0,0,0,194193.46875,108117.390625,212373.140625,168300.265625,172060.140625,0,268,"bp|C13 isotope #1",0.864722909807919,null,217314.21875,"p2484",0.9739726545943985]
[217.10634811524,796.785888671875,190752.296875,135049.734375,175346.40625,0,0,0,0,0,0,181911.3125,160784.890625,153856.875,123422.7109375,166035.984375,183912.3125,268,"fragment?",0.84730590468185,null,190752.296875,"p2485",0.7798920385469615]
[275.148719624742,827.340393066406,1865765.125,1242037.25,1114297.5,0,0,0,0,0,0,0,0,1541498.75,0,1057949.625,0,269,"bp",0.904092914328466,1,1865765.125,"p2486",1,"275:100"]
[144.089892562791,743.742805989583,1506137.75,1723715.75,1706970,56402.83203125,54054.69921875,55192.7109375,93645.421875,83216.703125,89427.2265625,1530814.625,1850030,677291.4375,1524889,1483835.375,1696486,270,"bp",0.965024917322481,1,1850030,"p2487",1,"144:100"]
[161.124483577224,1074.54910555752,1338429.5,1843760.75,1702958.75,0,0,0,0,6681.22802734375,5478.53955078125,1451111,1786843.75,1511359.875,1245985.5,1473165,1432640.625,271,"bp",0.88491965253229,1,1843760.75,"p2488",0.9999999999999998,"161:100"]
[670.404921069403,230.836331685384,886898.25,1149394,1835257.75,0,0,0,0,0,0,0,0,0,980609.3125,1245431.25,848446.6875,272,"bp",0.898020778939817,1,1835257.75,"p2489",1,"670:100"]
[800.544261149581,215.711732991536,1822942,1026044.75,875000,471933.84375,696650.4375,625429.5625,849746.8125,599305.1875,670370.5,762842.5,789741.9375,584381.375,788469.9375,790363.9375,942901,273,"bp",0.957448656314232,1,1822942,"p2490",0.9999999999999998,"801:100_802:52"]
[801.547848668609,215.023867797851,944629.9375,670437.5,532992.25,247771.34375,398544.53125,315825.71875,451377.59375,342789.8125,358282.1875,453611.5,400819.96875,257443.15625,521575.3125,420811.03125,502687.5,273,"bp|C13 isotope #1",0.956061282679761,null,944629.9375,"p2491",0.960680812641613]
[165.079047654504,286.125465901692,1763377.5,1800740.875,1514568.5,8038.38671875,16822.197265625,30502.88671875,103371.1640625,79026.40625,92648.1171875,1175903.875,1616835.5,1578920,1327233.375,1738123.125,1322439,274,"bp",0.942136499966364,1,1800740.875,"p2492",1,"165:100_119:86_662:53_207:33_323:28"]
[119.073519549177,286.42083231608,1327189.625,1195119.25,961001.3125,0,0,0,13412.3193359375,11751.947265625,11718.5498046875,1098634.625,1305181,1547488.375,1095135,1099984.75,1116978,274,"formic acid",0.979583646034477,null,1547488.375,"p2493",0.9702247036767687]
[662.348889714553,281.942555745442,291346.0625,263103.28125,286226.0625,0,0,0,0,0,0,452466.71875,575376.5625,952498.25,329326.84375,297044.1875,294585.28125,274,"potential bp",0.905598156277517,null,952498.25,"p2494",0.7508101534945137]
[207.073206841541,283.576499938964,586516.5,346051.53125,259947.46875,0,0,0,0,0,0,0,308340.25,275830.84375,250578.765625,291284.75,272360.09375,274,"potential bp",0.818468452644038,null,586516.5,"p2495",0.8725502346904108]
[323.182628198779,282.496887207031,272919,270905.4375,193584.609375,0,0,0,0,0,0,509434.25,474773.34375,479887.59375,244106.109375,207888.34375,286918.65625,274,"potential bp",0.842265965943877,null,509434.25,"p2496",0.8136522058507409]
[255.129903422755,628.176005045572,1758292.125,587612.625,1278840.125,0,0,0,0,0,0,1468091.5,402682.65625,707304.125,1145507.5,1355850.625,1668710.5,275,"bp",0.81484343405707,1,1758292.125,"p2497",1,"255:100"]
[195.089726960684,356.517580668131,1002819.5625,917984.25,1121537,0,0,0,26950.984375,15734.291015625,16720.740234375,1066473.625,1313480.625,1727684.125,1107742.125,1367260,1299330,276,"bp",0.942996256344525,1,1727684.125,"p2498",1,"195:100"]
[216.111096573656,355.137668185763,1060049.875,1541052,1240728.625,0,0,0,0,0,0,1534552,1321599.25,1710275.5,898534.1875,1020915.1875,1615464.625,277,"bp",0.902228891356449,1,1710275.5,"p2499",1.0000000000000002,"216:100"]
[186.100475304257,429.853796386718,179335.625,244204.75,194901.5,0,0,0,34683.51171875,34975.40234375,21513.919921875,123437.3125,0,0,676040.5625,901978.375,1690910.75,278,"bp",0.910063169047645,1,1690910.75,"p2500",0.9999999999999999,"186:100"]
[188.127311383117,1099.31555175781,1458220,1678134.875,1689464.875,0,0,0,0,0,0,1347602,1081540,1682122.875,1331399.75,1407786.625,1625614,279,"bp",0.968184514467278,1,1689464.875,"p2501",1,"188:100_265:50"]
[265.15366329509,1097.19222005208,830239.6875,805704.25,812935.1875,0,0,0,0,0,0,386585.375,325582.34375,399715.5625,740353,767650.75,848939.8125,279,"potential bp",0.934563720067238,null,848939.8125,"p2502",0.9224568190537079]
[271.116771217372,301.522667778862,1403065.75,1495052.125,1306613,0,0,0,0,0,0,1612797.5,1339210.75,1689111.375,795350.8125,770888.875,936711.0625,280,"bp",0.968624275505236,1,1689111.375,"p2503",1,"271:100_293:26_268:22_422:12"]
[293.098836317472,302.550998263888,310705.375,335408.4375,260888.03125,0,0,0,0,0,0,392333.65625,329247.4375,439203.9375,182546.375,210891.578125,190012.28125,280,"2M+Na",0.907737773784282,null,439203.9375,"p2504",0.9910734729997456]
[268.103606734967,302.096445719401,270917.0625,325039.28125,255841.703125,0,0,0,0,0,0,297130.28125,239469.578125,379854.6875,216443.890625,177499.921875,223619.921875,280,"fragment?",0.878944765666712,null,379854.6875,"p2505",0.9853963153641611]
[422.216313060987,303.792331271701,192411.890625,194353.828125,179975.890625,0,0,0,0,0,0,126902.8125,157760.8125,193795.234375,141210.65625,138190.171875,185045.609375,280,"potential bp",0.862087840697337,null,194353.828125,"p2506",0.9331071038237994]
[88.1000268149792,823.48879132952,1181675.375,726209.5,614134.1875,1078248.75,1018943.25,0,1516991.625,1650039.125,1685132.875,646061.5625,1114281.625,652648.25,768379.8125,826287.625,1291451.25,281,"bp",0.852995821479963,1,1685132.875,"p2507",1,"88:100"]
[248.113320328735,547.56989203559,1571037.125,1254051.75,1681632.75,0,0,0,0,0,0,198115.953125,171280.84375,494100.9375,1528725.375,1319709.625,769157.375,282,"bp",0.923051600683597,1,1681632.75,"p2508",0.9999999999999999,"248:100"]
[118.041754145574,233.876666598849,1537937.875,1624223.125,1371976.375,0,0,0,0,0,0,1156466.5,1155339.25,1169661.875,1200333.625,1120722.25,1264484.75,283,"bp",0.91632764247681,1,1624223.125,"p2509",1,"118:100_266:67"]
[266.187931025893,236.078399658203,949143.875,1012744.5,1049520.5,18309.015625,24079.55859375,35007.1953125,28373.173828125,11124.9072265625,14616.701171875,321022.40625,496078.96875,648850.8125,1086376.75,959571.1875,808090.375,283,"potential bp",0.906405732955303,null,1086376.75,"p2510",0.9199427542262113]
[133.073863701778,759.398075358072,1203791,1470988.25,1562348.5,18279.81640625,26114.654296875,13631.150390625,27113.37109375,35986.4375,26602.2890625,1298083.25,1006766.125,1073336.875,1047721.3125,1269013,1609418.625,284,"bp",0.886261122561654,1,1609418.625,"p2511",1,"133:100"]
[162.054080567612,1055.25332302517,1566654.5,1527115.75,1552295.5,0,0,0,0,0,0,1546917.125,1467852.875,1487109.25,1591077.25,1324905.875,974398.0625,285,"bp",0.962228075433119,1,1591077.25,"p2512",1,"162:100_162:100_195:40"]
[162.054084161687,1055.72665744357,1566654.5,1527115.75,1552295.5,0,0,0,0,0,0,1342209.375,1266822.5,1408491.25,1591077.25,1324905.875,974398.0625,285,"centroid artefact",0.928703253062242,null,1591077.25,"p2513",0.9958349594449619]
[195.137159790006,1054.98777940538,482317.21875,632288.25,535413.625,0,0,0,0,0,0,320959.0625,235437.046875,283808.78125,547672.5,536656.8125,617437.4375,285,"potential bp",0.926256777073763,null,632288.25,"p2514",0.8599570113930525]
[271.07376031073,538.629340277777,1585290.25,1492768.375,1417847.25,0,0,0,0,0,0,1071862.5,584879.0625,602710.3125,1469876.625,1148388.25,924167,286,"bp",0.935631369876357,1,1585290.25,"p2515",0.9999999999999999,"271:100_209:52"]
[209.099423778361,538.77367485894,600796.0625,644697.9375,572543.6875,0,0,0,0,0,0,831647.625,770396.75,621002,623105.625,584006.5,698494.4375,286,"fragment?",0.905885971210169,null,831647.625,"p2516",0.8368675280059058]
[272.137165199927,283.704996744791,511569.125,331938.96875,342756.34375,0,0,0,0,0,0,375534.78125,533234.6875,461511,747030,1167994,1574344.125,287,"bp",0.922416879650142,1,1574344.125,"p2517",1,"272:100"]
[232.142349060768,340.146335177951,977628.75,989993.6875,1459857.625,0,0,0,0,0,0,1147724.5,804528.1875,1387025.125,852461.8125,1035789.125,1570091.875,288,"bp",0.873526527118272,1,1570091.875,"p2518",1.0000000000000002,"232:100_333:47"]
[333.190051571637,337.874114990234,448743.4375,673576.9375,741537.4375,0,0,0,0,0,0,424131.09375,490538.90625,517129.875,640428.5625,513296.59375,732958.5,288,"potential bp",0.801023338607881,null,741537.4375,"p2519",0.9454472734394735]
[232.117090827327,824.133219401041,1556098.625,927473.375,876971.5,0,0,0,0,0,0,676148.5,689774.5625,828216.25,766587.625,859534.9375,1541138.125,289,"bp",0.958710397458384,1,1556098.625,"p2520",1,"232:100_257:53_179:22_289:11_258:7"]
[257.112281304541,822.569444444444,436121.90625,814915.5625,737721.9375,0,0,0,0,0,0,639448.0625,758015.875,818647.3125,797169.0625,708879.125,632240.4375,289,"CN<>H (nitrile compounds)",0.974998131392364,null,818647.3125,"p2521",0.7755646769979478]
[179.079406009487,822.436401367187,190233.15625,150124.78125,155916.5,0,0,0,25221.853515625,0,0,55123.0546875,61075.51171875,67933.0234375,94085.078125,115168.3828125,334834.84375,289,"fragment?",0.870073873013285,null,334834.84375,"p2522",0.9107512819684913]
[289.138477432128,827.443895128038,166395.5625,99293.015625,117750.8203125,0,0,0,0,0,0,55872.95703125,48076.87890625,74389.625,91894.7421875,94378.1171875,143667.828125,289,"glycine (-H2O)",0.818904456968565,null,166395.5625,"p2523",0.9779548801104705]
[258.115704784185,828.457770453559,59918.10546875,84566.40625,89213.7890625,0,0,0,0,0,0,72258.59375,90050.2734375,83070.59375,88219.4765625,101369.4921875,69745.7421875,289,"CN<>H (nitrile compounds)|C13 isotope #1",0.869733008092939,null,101369.4921875,"p2524",0.7928928061629174]
[145.157892407738,1303.40801595052,1238763,1467186.25,1168764,1509449.625,1393501.375,1144433.5,1233239.75,1202048.875,1302244.375,1172501.125,1032079.75,1174969.375,1163273.625,1206239.5,1039548.125,290,"bp",0.852660800845589,1,1509449.625,"p2525",1,"145:100"]
[145.157890977245,1317.85665690104,1124082.125,1045037.25,1069660.125,1509449.625,1393501.375,1144433.5,1233239.75,1202048.875,1255165.625,994639.125,1062881.25,995568.8125,1163273.625,1206239.5,1042490.6875,291,"bp",0.989966540458015,1,1509449.625,"p2526",1,"145:100"]
[130.110616982591,1067.2619954427,1370280.75,1448652,1402593.125,308257.65625,319663.15625,309738.15625,326929.75,295272.5625,311311.5,1096998.875,689244.75,688078.5,1121921.5,1345437,1499132.125,292,"bp",0.878639158249133,1,1499132.125,"p2527",1.0000000000000002,"130:100"]
[242.137811719758,461.97432454427,0,0,0,0,0,0,0,0,0,0,0,0,310650.125,727130.375,1495984.625,293,"bp",0.959348185027627,1,1495984.625,"p2528",1,"242:100"]
[127.946170258009,991.494209798177,1080541.25,1208727,1018779,1370016.625,1466682.25,1269398.75,1109684.125,1135292.625,1253319.125,929409.6875,1061555.625,1056038.625,896953.375,920794.125,1025350.125,294,"bp",0.957274645296852,1,1466682.25,"p2529",0.9999999999999999,"128:100"]
[127.946192671567,936.719405110677,1123096.875,1034237.4375,1095385.25,1378293.125,1466682.25,1315270.625,1109684.125,1135292.625,1281708.875,929409.6875,1046194.75,1009913.125,889749,1060220.125,1142708.75,295,"bp",0.981646572028967,1,1466682.25,"p2530",1.0000000000000002,"128:100"]
[99.0683924539477,759.356001790364,1140223.75,1157900.375,1264243.25,90294.453125,90983.921875,90269.1484375,145181.078125,110365.8203125,112308.0546875,1062833,1037481.625,1067742.875,985727.3125,1168832.75,1444192.125,296,"bp",0.944552246819054,1,1444192.125,"p2531",1,"99:100_128:63"]
[128.066617179903,758.352084073153,529929.0625,711366.6875,579443.75,0,0,0,0,11178.7421875,9539.1923828125,625474.375,916405.5625,599488,639469.375,712557.875,665835.75,296,"potential bp",0.897506162086005,null,916405.5625,"p2532",0.9423443015343151]
[578.527188870779,211.333111233181,1428972.5,1033536.75,1223182.75,0,0,0,0,0,0,1084707,1165057.75,1402982.5,1048024.25,1266135.125,1238800.625,297,"bp",0.94866198643026,1,1428972.5,"p2533",1,"579:100"]
[472.268668516894,283.677505493164,569229.625,1112894.5,1422816.5,0,0,0,0,0,0,0,0,0,652410.1875,880340.6875,404460.65625,298,"bp",0.935511861296551,1,1422816.5,"p2534",1,"472:100"]
[227.163316349184,1014.14833068847,1152723.25,1418516.5,1397612,0,0,0,8186.33447265625,6206.97314453125,5841.7978515625,905158.1875,668790.5625,1011585.25,1248266.375,1189670.875,1377406.375,299,"bp",0.985823785546289,1,1418516.5,"p2535",0.9999999999999998,"227:100_267:60_118:18"]
[267.158052930442,1013.0188937717,562045.0625,781181.6875,790248.75,0,0,0,0,0,0,590247.3125,442874,617547.1875,528467.8125,786758.25,847522.125,299,"potential bp",0.960840143872003,null,847522.125,"p2536",0.9796965281784392]
[118.11873956791,1008.34444851345,165462.5625,253129.203125,186649.65625,0,0,0,0,0,0,190483.375,208090.8125,229578.984375,208785,228820.140625,233924.96875,299,"fragment?",0.880564183562074,null,253129.203125,"p2537",0.9488627286256532]
[153.079003169092,299.63050188337,1105934,1254700,1035562.8125,7723.9638671875,8759.9833984375,0,38228.328125,33308.83984375,31655.033203125,1241321.75,1410713.375,1261154,950902.3125,979250,1004999.6875,300,"bp",0.883927743239342,1,1410713.375,"p2538",1.0000000000000002,"153:100_691:48"]
[690.606085151202,295.154222276475,439293.1875,393548.59375,370365.09375,0,0,0,0,0,0,205862.6875,492082.5625,314567.96875,666990.9375,681999,556870.8125,300,"potential bp",0.900811226881855,null,681999,"p2539",0.8124483596394002]
[195.089728431867,379.796999613444,1104970.375,672818.375,861288.3125,0,0,0,26950.984375,12863.998046875,16720.740234375,739170.6875,1047585.75,1403970.5,777072.75,881045.375,903278.875,301,"bp",0.902335268266514,1,1403970.5,"p2540",1,"195:100"]
[190.156873080215,249.414400227864,699333.5,1062080.5,1040352.875,463661.5,499993.3125,475597.78125,588170.1875,779571.0625,630582.25,888026,876734.0625,707845.0625,1337277.5,633637.5625,859561.875,302,"bp",0.957851604400862,1,1337277.5,"p2541",1,"190:100"]
[164.104951930874,289.477130126953,1041135,765360.375,826193.1875,375918.8125,366208.9375,344193.40625,744519.875,768314.5625,805242.125,1239981.125,1320619.125,1035031.625,601414.0625,422430,666025.5,303,"bp",0.938504214865137,1,1320619.125,"p2542",1.0000000000000002,"164:100_343:99_387:55_181:48_169:26"]
[343.220609597312,290.512398274739,707503.5,459450.84375,463658.25,84786.953125,121329.6953125,167441.421875,290208.8125,359132.71875,350199.34375,489835.9375,1303773.5,1222578.625,130001.8515625,172199.453125,173064.390625,303,"potential bp",0.920661478935317,null,1303773.5,"p2543",0.8179393722437485]
[387.246505453591,287.755650111607,422654.59375,242661.484375,255632.34375,43062.45703125,55667.53125,63298.11328125,106632.8828125,118692.6484375,134632.203125,335295.09375,631759.5625,729795.375,108467.875,60268.44140625,0,303,"potential bp",0.927222332285511,null,729795.375,"p2544",0.8100505637776241]
[181.131545328449,289.126267496744,437198.25,318723.03125,294168.375,153388.984375,181919.96875,160805.078125,295343.1875,298654.1875,311074.625,504007.84375,633577.5,374841.96875,316199.65625,187905.265625,197814.171875,303,"2M+NH3",0.922759675690085,null,633577.5,"p2545",0.9477334384375257]
[169.110334098615,290.882466634114,319718.59375,296425.1875,198336.234375,109969.8515625,109848.578125,95696.859375,152889.296875,128029.9375,144482.375,340111.125,304450.03125,341324.71875,69153.6953125,61021.55078125,72608.4453125,303,"potential bp",0.922237946318357,null,341324.71875,"p2546",0.8415407447781865]
[233.109196727212,460.581332736545,536829.625,1275006.5,522881.03125,0,0,0,0,0,0,898165.875,898402.875,803837.125,907735.8125,947526.8125,1300167.75,304,"bp",0.955276196662806,1,1300167.75,"p2547",0.9999999999999999,"233:100_263:55_192:40"]
[263.093825593646,460.736450195312,591141.1875,687128,715255.3125,0,0,0,0,0,0,397407.15625,370447.875,574921.6875,508090.46875,608573.0625,531990.875,304,"potential bp",0.932100956987698,null,715255.3125,"p2548",0.854496848042535]
[192.101238820704,463.356557210286,312938.6875,389505.84375,346574.875,0,0,0,0,0,0,119396,141087,64674.74609375,289347,523798.34375,322082,304,"fragment?",0.852811314733693,null,523798.34375,"p2549",0.7621642966388992]
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[269.148563009187,1222.54665798611,687225.8125,891015.5,1003517.5,0,0,0,0,0,0,121941.375,93151.53125,136393.59375,618597.5625,719250.125,670015.0625,336,"centroid artefact",0.967451893472629,null,1003517.5,"p2606",0.9902142547668773]
[284.159430470807,1226.06000434027,590095.4375,725583,840801.25,0,0,0,0,0,0,83397.109375,64217.22265625,103633.046875,625431.4375,719951.875,801172.1875,336,"potential bp",0.904782858993149,null,840801.25,"p2607",0.996486561146753]
[270.151914987177,1217.8877766927,92671.984375,107045.578125,136564.4375,0,0,0,0,0,0,19765.42578125,10178.4296875,17518.359375,92191.203125,101196.875,99008.734375,336,"bp|C13 isotope #1",0.927153015923968,null,136564.4375,"p2608",0.9982451878947078]
[285.162844035088,1226.89001464843,72089,91868.90625,103493.546875,0,0,0,0,0,0,7497.04248046875,0,9534.8603515625,74850.15625,94975.328125,91100.4765625,336,"potential bp|C13 isotope #1",0.928490673929106,null,103493.546875,"p2609",0.9942093696543287]
[192.151515342062,238.617665608723,329929.46875,354928.125,320262.375,7855.71826171875,6792.189453125,9857.7607421875,0,0,8979.279296875,223850.03125,287554.40625,0,781873.8125,986755,961671.1875,337,"bp",0.935566638168793,1,986755,"p2610",0.9999999999999999,"192:100"]
[313.200075276677,268.878550211588,495174.84375,632122.8125,807059.9375,0,0,0,0,0,0,319303.28125,393118.78125,395519.84375,953545.0625,984600.1875,452288.625,338,"bp",0.929370940219639,1,984600.1875,"p2611",1.0000000000000002,"313:100"]
[171.13714673226,874.258558485243,551143,600928.75,655966.8125,0,0,0,0,0,0,462608.5625,460365.875,720083.8125,541368.1875,740578.625,984309.1875,339,"bp",0.981216552238664,1,984309.1875,"p2612",1,"171:100_171:100_504:38_281:12_172:9_542:7_505:7"]
[171.137153025266,877.462782118055,551143,600928.75,655966.8125,0,0,0,0,0,0,387789.71875,41956.8359375,546367.9375,541368.1875,740578.625,984309.1875,339,"centroid artefact",0.959685827511491,null,984309.1875,"p2613",0.9455436848906762]
[504.080822087137,878.55433485243,290457.25,256461.234375,257749.828125,0,0,0,0,0,0,232888.125,251999.59375,232478.296875,222087.734375,247248.703125,374116.78125,339,"potential bp",0.961786804079411,null,374116.78125,"p2614",0.9670575046907125]
[281.113933424459,876.3868882921,99784.8203125,114824.3203125,108924.109375,0,0,0,0,0,0,111061.625,88043.859375,112238.921875,95441.328125,107674.4921875,104647.8125,339,"potential bp",0.94179334864225,null,114824.3203125,"p2615",0.9398858194437115]
[172.140599986927,875.118557400173,64832.35546875,50115.3828125,61558.6015625,0,0,0,0,0,0,74211.328125,39889.30078125,67785.65625,46125.78125,62675.3203125,88464.8203125,339,"bp|C13 isotope #1",0.811671022231233,null,88464.8203125,"p2616",0.9595991722605849]
[542.036840387353,876.414896647135,54566.5546875,65653.2578125,73355.4296875,0,0,0,0,0,0,71730.515625,49528.25,57696.35546875,60930.23828125,59492.94921875,42250.6015625,339,"potential bp",0.887982746158387,null,73355.4296875,"p2617",0.8631586064954759]
[505.0842861858,877.410549587673,58132.76953125,62613.30078125,47243.62109375,0,0,0,0,0,0,49623.80859375,62657.21484375,54147.6484375,61230.66796875,62989.0625,64005.125,339,"potential bp|C13 isotope #1",0.884807510560437,null,64005.125,"p2618",0.9360733485735541]
[646.450988933652,214.964534505208,566570.9375,507601.8125,348621.125,566830.625,879191.0625,798260.3125,982138.25,807321.3125,766818.8125,341788.1875,391555.3125,321212.21875,515116.21875,503267.875,498250.21875,340,"bp",0.960901946956392,1,982138.25,"p2619",1,"646:100_647:46_707:43_627:32_547:28_821:23_749:22_709:21_708:17_702:15_822:13_708:12_642:11_648:10_750:10_548:10_699:10_751:9_710:9_681:8_684:8_472:7_683:6"]
[647.45421254858,215.494599405924,232916.546875,205661.4375,163082.953125,261101.40625,412779.5,346404.46875,450127.03125,373401.125,362902.125,162669.28125,169423.28125,157425.671875,259553.34375,227162.4375,200322.46875,340,"bp|C13 isotope #1",0.953864182215927,null,450127.03125,"p2620",0.9869732816181394]
[707.256160566927,216.739667256673,0,0,0,353997.28125,418537.90625,377875.59375,338551.71875,331363.78125,324153.34375,0,0,0,0,0,0,340,"potential bp",0.962458331757273,null,418537.90625,"p2621",0.8585104349042001]
[627.1871075885,218.340665181477,0,0,0,41571.0625,71416.9765625,87538.6796875,292044.46875,284868.1875,316995.15625,0,0,0,0,0,0,340,"fragment?",0.966737842428841,null,316995.15625,"p2622",0.7763545560341687]
[547.496590071591,217.672663370768,0,0,0,156635.890625,277681.53125,193869.453125,196656.109375,207580.578125,212408.234375,0,0,0,0,0,0,340,"fragment?",0.919621330669654,null,277681.53125,"p2623",0.8858532136763874]
[821.47398316663,215.397666931152,0,0,0,141854.484375,186088.625,182500.25,228983.75,170203.625,169169.1875,0,0,0,0,0,0,340,"potential bp",0.939832410505634,null,228983.75,"p2624",0.911823147745039]
[749.399214592183,215.610168457031,0,0,0,162747.78125,211614.21875,182640.71875,152343.8125,145993.46875,159973.375,0,0,0,0,0,0,340,"potential bp",0.938026478831915,null,211614.21875,"p2625",0.8541015878416964]
[709.254678401875,216.319834391276,0,0,0,169409.828125,202762.015625,202479.890625,176242.375,188655.140625,162165.96875,0,0,0,0,0,0,340,"potential bp",0.958211566298322,null,202762.015625,"p2626",0.8687035044748104]
[708.259477920738,217.239499409993,0,0,0,141675.46875,162941.453125,166524.671875,138322,144663.328125,125349.0625,0,0,0,0,0,0,340,"potential bp|C13 isotope #1",0.939034258938439,null,166524.671875,"p2627",0.8591702126728593]
[702.206464723658,216.284998575846,0,0,0,19958.3125,33804.1171875,38860.38671875,150861,141997.90625,135972.1875,0,0,0,0,0,0,340,"potential bp",0.935410385957592,null,150861,"p2628",0.7870343822718]
[822.476976933624,215.130167643229,0,0,0,84524.8359375,106738.3203125,99484.703125,130096.0625,111739.6640625,121640.796875,0,0,0,0,0,0,340,"potential bp|C13 isotope #1",0.932276249583743,null,130096.0625,"p2629",0.9001419274993487]
[707.503558991199,216.532000223795,0,0,0,47890.08984375,66555.7578125,76678.5078125,113245.2109375,114777.1875,74391.2578125,0,0,0,0,0,0,340,"potential bp",0.943790867573184,null,114777.1875,"p2630",0.9005751481403844]
[642.284702387828,217.516166687011,0,0,0,65719.8515625,92007.28125,83472.234375,105984.3828125,86589.8671875,101203.65625,0,0,0,0,0,0,340,"fragment?",0.919173660830759,null,105984.3828125,"p2631",0.9052109412549363]
[648.457836824078,215.120501200358,0,0,0,61387.2734375,94587.703125,69723.6484375,97372.4609375,98031.7578125,75069.453125,0,0,0,0,0,0,340,"bp|C13 isotope #2",0.916354478045929,null,98031.7578125,"p2632",0.9080549509883467]
[750.402420924535,215.658836364746,0,0,0,82066.5546875,97749.390625,93576.3984375,81678.28125,71125.0234375,73560.1640625,0,0,0,0,0,0,340,"potential bp|C13 isotope #1",0.9552042451626,null,97749.390625,"p2633",0.8598673152034023]
[548.499907081354,217.237497965494,0,0,0,78283.234375,86669.0625,94618.140625,89294.390625,69749.890625,70895.8984375,0,0,0,0,0,0,340,"fragment?|C13 isotope #1",0.904785578451723,null,94618.140625,"p2634",0.8723430462052537]
[698.587643249789,218.120669047037,0,0,0,53035.94140625,93463.390625,74345.25,69593.9453125,75975.5390625,72502.796875,0,0,0,0,0,0,340,"potential bp",0.915249702128047,null,93463.390625,"p2635",0.8914640481267531]
[751.398244650923,214.482167561848,0,0,0,71424.09375,91414.4765625,90243.5703125,79954.0234375,82305.015625,77787.25,0,0,0,0,0,0,340,"potential bp|S34 isotope #1",0.927752278989098,null,91414.4765625,"p2636",0.8775490511191764]
[710.257756211613,217.976168314615,0,0,0,76733.25,88261.5625,72469.4921875,67983.8125,68402.0703125,65228.53125,0,0,0,0,0,0,340,"potential bp|C13 isotope #1",0.914974480318678,null,88261.5625,"p2637",0.8476662393228818]
[681.355337323773,218.810663859049,0,0,0,37339.5078125,37183.4609375,58168.6015625,80094.359375,73983.7265625,58865.390625,0,0,0,0,0,0,340,"potential bp",0.85099324938593,null,80094.359375,"p2638",0.885645114537304]
[684.427601320012,215.591832478841,0,0,0,53828.9765625,70709.046875,61288.1875,72731.2421875,53073.66796875,79418.6953125,0,0,0,0,0,0,340,"potential bp",0.929484379536659,null,79418.6953125,"p2639",0.8821244367844021]
[472.139109284806,217.004999796549,0,0,0,21837.75390625,42210.7890625,39964.6328125,64225.55078125,50832.484375,56371.4296875,0,0,0,0,0,0,340,"fragment?",0.893924694868955,null,64225.55078125,"p2640",0.9163846603357036]
[683.311093849725,218.129000345865,0,0,0,37066.87109375,42511.7421875,54096.4453125,62576.9140625,48857.7265625,60734.140625,0,0,0,0,0,0,340,"potential bp",0.898563920855274,null,62576.9140625,"p2641",0.8916712954334216]
[202.215816267813,772.980200195312,785639.625,739649.375,806907.4375,941304.5625,908871.1875,830152.9375,915903.4375,973827.25,956437,703880.375,712260.3125,724638.625,801021.9375,738532.6875,625583.1875,341,"bp",0.984329615241686,1,973827.25,"p2642",0.9999999999999998,"202:100"]
[121.089173827591,290.529534912109,61082.203125,339576.53125,415466.3125,19062.048828125,17069.021484375,18234.43359375,29333.04296875,27917.138671875,20029.646484375,524560.6875,393252.03125,970100.25,375708.9375,481148.0625,50607.05078125,342,"bp",0.898531224736654,1,970100.25,"p2643",1.0000000000000002,"121:100"]
[191.130982296853,252.368266805013,832832.875,735189.75,964871.1875,470519.125,647575.5625,560539.8125,727403.4375,675585.5,679165.625,832397.625,768326.625,408511,715844.625,575449.1875,688747.125,343,"bp",0.955337911362468,1,964871.1875,"p2644",1.0000000000000002,"191:100"]
[274.250659857049,233.221333821614,960993.9375,540822.3125,698858.875,57380.09765625,85694.34375,58993.99609375,73141.25,74545.3515625,78995.359375,0,0,0,492389.65625,619270.375,683422.5625,344,"bp",0.934927396155966,1,960993.9375,"p2645",0.9999999999999999,"274:100_291:37"]
[291.277167760365,232.803334554036,350973.1875,174527.53125,164258.296875,57407.25,77388.7265625,92637.0625,96869.015625,96554.65625,92947.3828125,0,0,0,173709.140625,230919.328125,226670.796875,344,"2M+NH3",0.916552279283221,null,350973.1875,"p2646",0.9342869933091461]
[236.903872133112,437.105932617187,675451.75,572214.1875,545659.875,861549.6875,919165.3125,955391.75,769747.25,759360.25,733719.5,674499.375,645904.6875,572742.875,661989.375,555086.9375,555831.0625,345,"bp",0.96406479608012,1,955391.75,"p2647",1.0000000000000002,"237:100"]
[240.089899128116,336.857886420355,780321.375,955115.375,849377.4375,0,0,0,0,0,0,100620.5,98414.296875,127040.1015625,757311.125,907756.875,825548.4375,346,"bp",0.90104603949317,1,955115.375,"p2648",1,"240:100"]
[202.215812530125,737.683166503906,0,0,0,941304.5625,812675.875,864641.0625,915903.4375,915772.4375,787270,0,0,0,0,0,0,347,"bp",0.837880562133746,1,941304.5625,"p2649",1,"202:100"]
[151.116925236144,993.866224500868,712481.9375,831721.8125,737367.5625,0,0,0,0,0,0,897542.0625,604568.5,857700.4375,737450,812488.625,932070.4375,348,"bp",0.952157452114378,1,932070.4375,"p2650",1,"151:100"]
[133.110239919242,1088.11534016927,680035.75,728634.8125,692850.625,23097.404296875,24286.619140625,24063.744140625,27613.4296875,29776.43359375,23131.240234375,718149.6875,568184.625,774283.0625,778115.875,674906.9375,928079.5625,349,"bp",0.928643531888805,1,928079.5625,"p2651",1,"133:100"]
[127.946191941182,1149.20998535156,814463.1875,912415.5,856153.5625,915358.375,925377.4375,801414.3125,792384.3125,788438.1875,800657,741521.4375,787321.5,863909.875,736198.375,845324.75,890386.3125,350,"bp",0.973190814390166,1,925377.4375,"p2652",0.9999999999999999,"128:100"]
[189.13666556817,372.261143275669,0,0,0,30757.109375,107669.546875,70003.0078125,112392.15625,101675.140625,112178.6796875,0,915489.9375,0,0,0,0,351,"bp",0.87151903436313,1,915489.9375,"p2653",1,"189:100"]
[173.141722088827,392.347181840376,0,0,0,114991.96875,194076.421875,172153.6875,267733,321393.90625,301033,298302.34375,912771.5,385563.40625,122822.421875,0,220611.609375,352,"bp",0.903178851622239,1,912771.5,"p2654",1.0000000000000002,"173:100_180:42"]
[180.018782055839,392.116716657366,0,0,0,97899.7421875,108206.9140625,95853.9296875,135506.71875,185161.53125,197728.453125,0,384042,0,0,0,0,352,"potential bp",0.852465262618892,null,384042,"p2655",0.8017395702143582]
[179.080702921455,1126.05556911892,828146.6875,773628.9375,763655.25,0,0,0,0,0,0,686217,713797.6875,867930.5,870914.125,741644.75,592847.125,353,"bp",0.943102152335114,1,870914.125,"p2656",1,"179:100_173:45_230:29_296:14_248:13"]
[173.116507223631,1124.46335177951,326841.5,351486.28125,382332.875,0,0,0,0,0,0,232408.8125,245559.4375,392093.78125,246284.953125,248187.609375,331470.25,353,"fragment?",0.967231291944542,null,392093.78125,"p2657",0.9519998592351152]
[230.061863725941,1123.3633626302,244036.15625,249384.28125,219828.1875,0,0,0,0,0,0,215372.75,207625.625,240384.140625,193339.203125,205889.0625,225189.453125,353,"potential bp",0.904389066498507,null,249384.28125,"p2658",0.9793755478822864]
[296.033488498531,1126.5033501519,80668.3984375,103560.78125,83753.9609375,0,0,0,0,0,0,66363.9609375,91538.9296875,90051.3515625,63685.125,121659.59375,68435.8984375,353,"potential bp",0.867588387458732,null,121659.59375,"p2659",0.9406818385383714]
[248.059753185222,1123.21778700086,94603.546875,84923.0859375,90263.75,0,0,0,0,0,0,84686.578125,100292.4296875,75303.78125,110395.5859375,66478.953125,79729.3125,353,"potential bp",0.816658428152315,null,110395.5859375,"p2660",0.9724507923200971]
[170.105607979956,317.467067464192,778756.25,869838.25,851897.0625,489612.65625,496166.78125,495187.3125,546810.4375,551079,553328.75,782046.3125,816163.75,782886.875,791957.3125,784085.875,771239.3125,354,"bp",0.873443895001842,1,869838.25,"p2661",1,"170:100_224:56"]
[224.095058442193,320.366444905598,358015,485072.4375,351691.28125,0,0,0,0,0,0,124051.9296875,53904.8671875,103817.3359375,372588.71875,342917.875,385346.46875,354,"potential bp",0.845949468334975,null,485072.4375,"p2662",0.8018960016939132]
[202.215802111938,706.854654947916,0,0,0,770819.0625,698423.375,710290,864588.0625,812135.9375,682521.8125,0,0,0,0,0,0,355,"bp",0.920567454008406,1,864588.0625,"p2663",0.9999999999999998,"202:100"]
[524.175654340537,799.172559950086,596635.875,651588.875,467790.15625,0,0,0,0,0,0,379013.96875,278660.71875,403251.96875,430339.34375,551041.9375,852214.5625,356,"bp",0.939752347196153,1,852214.5625,"p2664",1,"524:100_308:21"]
[308.15836626305,799.886779785156,161244.578125,114048.4609375,95685.9453125,0,0,0,0,0,0,73017.0703125,79107.0703125,120250.890625,99144.9296875,89765.7578125,181332.78125,356,"fragment?",0.835344731407548,null,181332.78125,"p2665",0.962392876286713]
[176.047402610641,268.04380086263,792801.75,491026.875,722516.1875,387941,572307.9375,724514,750469.5,629155.1875,674143.0625,564641.3125,849726.5,634379.4375,594105.4375,501517.28125,472685.8125,357,"bp",0.863350957526482,1,849726.5,"p2666",0.9999999999999999,"176:100"]
[284.159433927257,1230.00667317708,590095.4375,725583,840801.25,0,0,0,0,0,0,88361.734375,63850.390625,80468.46875,625431.4375,719951.875,801172.1875,358,"bp",0.9884533196096,1,840801.25,"p2667",1.0000000000000002,"284:100"]
[278.151652638743,229.947932942708,649338,573722,652476.3125,458453.03125,754877.625,662941.6875,701513.1875,719631.25,776881.875,400333.78125,838853.8125,591092.75,537907.125,614379.5625,550506.1875,359,"bp",0.949389510024498,1,838853.8125,"p2668",1.0000000000000002,"278:100"]
[228.133570113449,258.821497599283,0,0,0,381072.125,460208.78125,485919.1875,687378.75,659969.5,838097.8125,0,0,0,0,0,0,360,"bp",0.966710395621431,1,838097.8125,"p2669",1,"228:100_251:13_229:10_188:8_220:8_208:7_232:6_131:6_191:6_237:6"]
[251.209465898299,258.287836710612,0,0,0,39778.8515625,47438.0390625,58806.38671875,95480.1484375,109710.2734375,68505.921875,0,0,0,0,0,0,360,"potential bp",0.920508719238302,null,109710.2734375,"p2670",0.9467469564896851]
[229.137265957315,259.060831705729,0,0,0,49611.953125,57974.91796875,54439.21484375,67571.796875,80818.765625,84553.2109375,0,0,0,0,0,0,360,"bp|C13 isotope #1",0.920213385849286,null,84553.2109375,"p2671",0.9910084518703888]
[188.141251398834,259.429336547851,0,0,0,25129.970703125,35612.83984375,35423.0859375,50949.03515625,69886.4609375,50023.734375,0,0,0,0,0,0,360,"fragment?",0.93543824686279,null,69886.4609375,"p2672",0.9639187652559673]
[220.131048630484,255.856831868489,0,0,0,25388.849609375,35449.671875,39233.9140625,65421.4921875,57927.1171875,55639.80078125,0,0,0,0,0,0,360,"fragment?",0.899038394011111,null,65421.4921875,"p2673",0.9835883279924198]
[208.156182341063,258.726669311523,0,0,0,28691.072265625,29391.259765625,37902.2734375,56898.328125,44647.26953125,45361.26171875,0,0,0,0,0,0,360,"fragment?",0.906641148816524,null,56898.328125,"p2674",0.9788573357979412]
[232.071120947091,261.890172322591,0,0,0,30786.685546875,27642.470703125,33805.46875,39202.80859375,51249.86328125,34467.7109375,0,0,0,0,0,0,360,"potential bp",0.871851623702598,null,51249.86328125,"p2675",0.9530190260685069]
[131.102748420155,259.67100016276,0,0,0,20015.494140625,24887.669921875,21613.626953125,41668.6484375,34579.46875,49854.1484375,0,0,0,0,0,0,360,"fragment?",0.855649049516661,null,49854.1484375,"p2676",0.9935563549955776]
[191.094599449529,260.801335652669,0,0,0,28742.02734375,29042.787109375,34013.1015625,37611.890625,43629.3828125,47413.51171875,0,0,0,0,0,0,360,"fragment?",0.821751837575001,null,47413.51171875,"p2677",0.9911099428484846]
[237.157484056696,255.138170878092,0,0,0,22447.8671875,28690.171875,27581.638671875,46600.5703125,33277.640625,44770.28125,0,0,0,0,0,0,360,"potential bp",0.84390551824399,null,46600.5703125,"p2678",0.9903359318330743]
[210.089280992124,260.723500569661,0,0,0,26027.744140625,25235.0703125,27614.103515625,40416.40625,32154.109375,32060.08984375,0,0,0,0,0,0,360,"fragment?",0.851226933564155,null,40416.40625,"p2679",0.9721640795597417]
[265.165232344195,261.724334716796,0,0,0,25805.453125,31921.279296875,33910.1796875,35976.9296875,34180.54296875,38656.69140625,0,0,0,0,0,0,360,"potential bp",0.864735903994815,null,38656.69140625,"p2680",0.978505090592747]
[359.184283078012,457.762112087673,549853.875,701586.75,834302.375,0,0,0,0,0,0,194528.515625,222012.625,218680.1875,440739.9375,585811.9375,387376.21875,361,"bp",0.919938482983679,1,834302.375,"p2681",0.9999999999999998,"359:100"]
[192.056944424606,463.060000949435,688344.5,440702.125,517795.625,0,0,0,0,0,0,376501.46875,263713.90625,297172.375,729901.875,697440.5,827607.125,362,"bp",0.948679146820837,1,827607.125,"p2682",1.0000000000000002,"192:100_219:50"]
[219.125709966229,462.045891655816,365691.625,351883.21875,317403.875,0,0,0,0,0,0,290650.40625,317339.6875,318923.3125,294877.8125,242499.9375,412493.375,362,"potential bp",0.907362364179041,null,412493.375,"p2683",0.8736232116521537]
[167.938753593793,82.4508608500162,715695.625,718807.625,707304.6875,651754,683427.5625,666028.125,753494.875,824665.5,762003.6875,642978.4375,660142.5625,593994,640968.375,756479.4375,716396.6875,363,"bp",0.947623417980852,1,824665.5,"p2684",1,"168:100_212:20"]
[211.928565610342,81.9562126159667,141736.90625,143996.1875,124258.5625,138951.78125,130682.640625,146656.4375,136027.484375,163519.828125,157485.5625,143490.96875,140024.21875,131787.03125,136745.484375,139391.40625,136884.421875,363,"CO2",0.835006576512564,null,163519.828125,"p2685",0.5527789886047638]
[257.112296183681,823.271111382378,436121.90625,814915.5625,737721.9375,0,0,0,0,0,0,639448.0625,758015.875,818647.3125,793811.6875,530747.3125,584521.125,364,"bp",0.921780037177225,1,818647.3125,"p2686",0.9999999999999999,"257:100_174:26"]
[173.888723320545,822.146219889322,60470.66015625,181603.125,173651.125,0,0,0,0,0,0,194760.546875,99658.1328125,156466.765625,160351.453125,213240.375,84280.109375,364,"fragment?",0.941305542380188,null,213240.375,"p2687",0.8913975595446233]
[257.112284136171,835.60521782769,374820,814915.5625,673957,0,0,0,0,0,0,595409.375,722628.4375,723342.3125,689198.875,695823.8125,561586.4375,365,"bp",0.92377826827145,1,814915.5625,"p2688",0.9999999999999999,"257:100_298:65_194:33_218:24_300:20_168:15"]
[297.80619226879,838.625549316406,134154.390625,478400.3125,525801.75,0,0,0,0,0,0,400671.1875,200488.265625,384425.875,404051.6875,454010.8125,125431.5390625,365,"potential bp",0.984307256814015,null,525801.75,"p2689",0.9031514094179287]
[193.869741529492,838.766438802083,127139.4140625,261692.375,268153.09375,0,0,0,0,0,0,266005.09375,189098.421875,255459.078125,215690.578125,242695.28125,84589.5,365,"fragment?",0.948818100716145,null,268153.09375,"p2690",0.9476905900756549]
[217.858743781515,837.417338053385,56172.734375,181511.96875,193493.21875,0,0,0,0,0,0,174413.34375,101047.3984375,159071.3125,164371.15625,167107.25,51970.7265625,365,"fragment?",0.952048556910688,null,193493.21875,"p2691",0.9254200554630528]
[299.804312778552,836.218214246961,62777.5703125,148221.578125,165999.609375,0,0,0,0,0,0,120875.4609375,67588.15625,96591.140625,147432.203125,134789.640625,42878.8046875,365,"potential bp",0.929717693475264,null,165999.609375,"p2692",0.9031910998364009]
[167.915163693569,837.312784830729,62567.5,87838.0625,112654.8125,0,0,0,0,0,0,123923.546875,101175.0859375,100270.421875,119346.296875,89946.9140625,53254.73046875,365,"fragment?",0.890443617899496,null,123923.546875,"p2693",0.9452700918571513]
[229.130901843203,260.251143319266,543041.625,522388.1875,737689.0625,57548.58203125,50833.53515625,52101.28515625,69030.5859375,66688.6875,85616.96875,0,272451.75,300871.75,559429.0625,806500.75,405897.78125,366,"bp",0.919419118507023,1,806500.75,"p2694",0.9999999999999998,"229:100"]
[287.245801367438,323.069710867745,799127.5,715854.6875,595884,9912.7666015625,24227.32421875,0,11610.880859375,13512.609375,0,0,0,0,0,0,0,367,"bp",0.901357094347184,1,799127.5,"p2695",1.0000000000000002,"287:100"]
[191.996119214548,395.270334879557,674137.9375,671638.9375,594643.5625,0,0,0,0,0,0,628058.75,682049.9375,795719.75,689023.0625,646190.25,608888.375,368,"bp",0.814415113735584,1,795719.75,"p2696",0.9999999999999999,"192:100"]
[142.099442241041,257.349001057942,192626.90625,641727.875,575637,19094.509765625,16358.662109375,16511.880859375,21425.083984375,21157.763671875,16777.447265625,142626.84375,453244.53125,428221.3125,723988.5,789750.125,792133.375,369,"bp",0.880587327326091,1,792133.375,"p2697",0.9999999999999999,"142:100"]
[133.110250515769,861.190193684895,65597.765625,83279.1015625,89789.3046875,100072.203125,116284.5859375,128534.375,141597.25,131243.046875,140271.421875,335127.15625,788863.9375,220867.40625,78419.890625,71730.4609375,172691.734375,370,"bp",0.930018155844717,1,788863.9375,"p2698",1,"133:100"]
[193.110373983238,1421.8233235677,749327.3125,629495.5625,671724.125,549825.4375,405481.75,545741.6875,661396.375,554723.125,606800.9375,574334.0625,788789,556534.875,679058.6875,688867.0625,618420.75,371,"bp",0.981540797596452,1,788789,"p2699",1,"193:100_204:33_679:22_206:8_146:6"]
[204.089942872475,1422.68932291666,257988.671875,148859.203125,203342.59375,72657.53125,51884.75,82741.4453125,120752.3125,87992.28125,103614.90625,142601.609375,163367.015625,112575.984375,171083.171875,223941.390625,166054.625,371,"potential bp",0.956070900824045,null,257988.671875,"p2700",0.810334128779434]
[679.472521322485,1417.3713297526,135715.46875,152738.765625,138542.015625,105113.0390625,99413.4609375,112031.203125,107853.40625,120508.609375,109001.5390625,115105.59375,174205.15625,125944.9609375,147118.4375,131978.71875,136845.03125,371,"potential bp",0.96027423454113,null,174205.15625,"p2701",0.7513714330407413]
[206.01176430165,1423.45734049479,65649.6015625,52296.12109375,45327.35546875,30210.20703125,12936.6376953125,15801.974609375,38792.57421875,32892.921875,31869.060546875,44446.453125,63072.94921875,52334.08203125,38532.953125,61871.4609375,55111.55078125,371,"potential bp",0.865258141926076,null,65649.6015625,"p2702",0.7883440076175612]
[146.073145158768,1421.02333170572,42686.1484375,33310.28125,32957.609375,27651.283203125,24478.625,29731.7109375,34220.93359375,26423.10546875,36337.828125,25416.150390625,41377.4609375,34890.140625,31182.82421875,47175.62109375,37262.0859375,371,"fragment?",0.841215564629159,null,47175.62109375,"p2703",0.7628280025438559]
[188.127320718414,1224.13667805989,216737.9375,260256.765625,227991.609375,0,0,0,0,0,0,302482.125,504137.28125,788254.0625,221480.484375,262449.875,317946.6875,372,"bp",0.852789495084398,1,788254.0625,"p2704",1,"188:100"]
[167.938754456271,63.8422327677408,556910,655915.0625,572122.9375,621625,582483.6875,609908.5625,753494.875,761693,729364.25,642978.4375,660142.5625,635505.25,582990.75,672180.625,599134.9375,373,"bp",0.917056997527111,1,761693,"p2705",0.9999999999999999,"168:100"]
[120.061594853852,484.687672932942,707998.8125,748473.5,635031.625,0,0,0,0,0,0,456630.71875,493814.125,752206.8125,505707.15625,701166.625,679349.8125,374,"bp",0.928781279353004,1,752206.8125,"p2706",1,"120:100"]
[89.0840490796844,1107.8280110677,107736.078125,92931.125,113594.34375,88217.7421875,105606.7265625,78015.765625,122965.734375,69145.7578125,88358.28125,750059.4375,636840.375,384632.96875,79504.40625,93989.03125,118851.7265625,375,"bp",0.946754419940813,1,750059.4375,"p2707",1.0000000000000002,"89:100"]
[238.131696146355,289.053464762369,576172.6875,633184.25,616526.9375,429414.84375,580275.3125,470268.625,565261.1875,586271.375,611161.5,654016.3125,600083.375,741173.6875,585079.4375,534878.375,455530.46875,376,"bp",0.92575279492335,1,741173.6875,"p2708",1.0000000000000002,"238:100"]
[225.111365943685,401.215169270833,548368,586238.9375,414851.75,0,0,0,17478.97265625,30389.318359375,14151.009765625,474584.8125,423822.5,383208.1875,445899.09375,740683.375,496835.75,377,"bp",0.806099044015336,1,740683.375,"p2709",1,"225:100_263:77"]
[263.124486837371,403.282887776692,429015.15625,566936.625,494859.0625,0,0,0,0,0,0,452947.125,413880.53125,487036.71875,307983.25,573933.4375,456801.78125,377,"potential bp",0.854553868909139,null,573933.4375,"p2710",0.9628104655053894]
[323.838345160172,421.998799641927,321860.25,330693.5,362214.75,626978.4375,738486.125,690821.625,490512.71875,547864.4375,564372.5625,352435.40625,394849,416640.40625,371183.625,324351.5625,331695.375,378,"bp",0.974616569312999,1,738486.125,"p2711",0.9999999999999998,"324:100"]
[218.120984086737,812.248107910156,728660.5625,719856.8125,606753.8125,0,0,0,0,0,0,469939.875,441955.28125,553363.5625,536289.125,657498.875,733894.125,379,"bp",0.963540252914075,1,733894.125,"p2712",1,"218:100_218:27_174:14"]
[218.1147723414,812.057888454861,198902.6875,191491.921875,172947.3125,0,0,0,0,0,0,108073.625,117638.9140625,118255.015625,135627.0625,155199.125,175506.46875,379,"centroid artefact",0.946023898518487,null,198902.6875,"p2713",0.9917746175139481]
[174.111747939643,811.061930338541,92339.7734375,68584.0390625,64187.65625,21079.958984375,28068.673828125,12651.763671875,34204.12890625,33225.890625,36266.32421875,74627.2734375,66681.421875,80170.4921875,83270.765625,63692.1328125,104664.21875,379,"fragment?",0.860737917853966,null,104664.21875,"p2714",0.9140352460168879]
[145.1216171231,1127.83110894097,128560.1171875,117299.6171875,155876.015625,0,0,0,0,0,0,167422.296875,474597.78125,727207.375,71193.8671875,118283.5234375,109066.96875,380,"bp",0.954059671286136,1,727207.375,"p2715",1,"145:100"]
[136.100085859639,461.089251200358,395337.21875,606128.25,723614.3125,0,0,0,31116.701171875,11948.578125,14039.421875,41442.91796875,106138.5625,93336.2890625,371682.25,454330.40625,383095.28125,381,"bp",0.932893903483,1,723614.3125,"p2716",1.0000000000000002,"136:100"]
[149.105223780391,533.313859049479,525074.375,190318.46875,202559.671875,116260.3515625,136150.03125,131760.671875,155897.484375,185812.140625,223282.671875,361217.53125,715513.875,253311.96875,120817.9296875,128142.171875,98365.3046875,382,"bp",0.966504812606274,1,715513.875,"p2717",1,"149:100"]
[250.17792793066,263.070703125,206108.703125,0,0,320463.03125,401401.65625,395908.6875,696949.6875,660076.5625,639479,0,343781.0625,400861.03125,0,112089.46875,0,383,"bp",0.970219130906736,1,696949.6875,"p2718",1.0000000000000002,"250:100_272:26_268:19_259:18_176:16_251:14_267:10_231:7"]
[272.1597427864,264.804168701171,0,0,0,105041.3984375,111629.1328125,132604.015625,160220.75,171376.9375,178663.78125,0,0,0,0,0,0,383,"2M+Na",0.94046147188577,null,178663.78125,"p2719",0.8559471931311773]
[268.128525312598,267.393661499023,0,0,0,67423.03125,90618.546875,104088.359375,123462.4140625,128342.6328125,134553.578125,0,0,0,0,0,0,383,"potential bp",0.961367518122929,null,134553.578125,"p2720",0.8577564426815331]
[259.141881886185,258.606876373291,0,0,0,62586.83984375,70762.421875,70949.21875,91126.265625,93395.390625,96971.2421875,0,0,127398.8515625,62621.64453125,0,0,383,"potential bp",0.929601562684496,null,127398.8515625,"p2721",0.7601556500885629]
[176.104893902856,265.662338256835,0,0,0,60488.8203125,90295.5234375,110815.7109375,79784.3984375,102122.0234375,111899.4140625,0,0,0,0,0,0,383,"fragment?",0.900584758728256,null,111899.4140625,"p2722",0.8012768469931617]
[251.181186856485,264.522501627604,0,0,0,56810.46875,47444.59375,50785.5546875,96061.5703125,84421.1640625,83974.453125,0,0,0,0,0,0,383,"bp|C13 isotope #1",0.934490579706633,null,96061.5703125,"p2723",0.8669416127519232]
[267.204395429782,264.917500813802,0,0,0,36461.57421875,41465.1796875,48196.88671875,57909.6328125,62947.41796875,69005,0,0,0,0,0,0,383,"2M+NH3",0.913367628747028,null,69005,"p2724",0.8568076914774782]
[231.183421594378,266.082667032877,0,0,0,36148.0546875,43093.93359375,44269.84765625,43356.47265625,44111.80859375,50091.58984375,0,0,0,0,0,0,383,"CN<>COOH (nitrile compounds)",0.88820744955161,null,50091.58984375,"p2725",0.8151696670145335]
[256.082353096519,793.679117838541,144712.984375,510827.4375,693394.25,0,0,0,0,0,0,483064.15625,217541.015625,491452.09375,427636.15625,428142.875,104656.6640625,384,"bp",0.932352865755825,1,693394.25,"p2726",1,"256:100"]
[194.11552766332,406.64673461914,317635.375,326920.78125,327846.8125,367033.71875,438041.65625,537938.375,501739.9375,538573.0625,530938.75,397593.375,421237.375,688865.6875,320914.84375,196226.375,304418.21875,385,"bp",0.918531258272683,1,688865.6875,"p2727",1.0000000000000002,"194:100"]
[188.127318060393,1273.17888726128,149249,167420.921875,201638.84375,0,0,0,0,0,0,246958.71875,435115.65625,688681,138217.671875,185521.125,238091.484375,386,"bp",0.965626660811713,1,688681,"p2728",1,"188:100"]
[356.24204989657,1001.69143240792,515666.125,424804.46875,686147.5,0,0,0,0,0,0,47689.359375,0,0,505878.25,444981.6875,592547.3125,387,"bp",0.949928094363836,1,686147.5,"p2729",1,"356:100_178:89"]
[178.121255616572,1000.17299979073,463859.625,610481.125,514759.40625,0,0,0,0,0,0,55517.5390625,0,0,533643.9375,559224.9375,490264.96875,387,"multi-charged (2)",0.874019301744748,null,610481.125,"p2730",0.9554529420638843]
[688.426684345937,259.894500732421,260962.0625,473546.65625,665152.6875,0,0,0,0,0,0,0,0,0,681990.1875,658215.1875,445940.4375,388,"bp",0.926588925088197,1,681990.1875,"p2731",0.9999999999999998,"688:100_426:97"]
[426.283575390275,260.506164550781,173839.546875,430089.78125,552336.125,0,0,0,0,0,0,0,0,0,645502.125,664889.4375,339411.21875,388,"fragment?",0.864197568011136,null,664889.4375,"p2732",0.9918956289179195]
[214.118090685253,284.79399617513,0,0,0,387564.15625,382212.34375,423514.6875,619565.1875,680310.1875,680650,0,0,0,0,0,0,389,"bp",0.959932339269853,1,680650,"p2733",0.9999999999999998,"214:100_260:14_210:12_215:11_174:11_237:8"]
[260.113494364977,289.720001220703,0,0,0,69840.171875,88422.375,70589.5390625,76309.4296875,90217.5625,91908.359375,0,0,0,0,0,0,389,"potential bp",0.879586742861048,null,91908.359375,"p2734",0.9663687581242978]
[210.166105226119,283.808166503906,0,0,0,52987.47265625,57141.328125,60599.0234375,77186.2734375,75063.6640625,80404.53125,0,0,0,0,0,0,389,"fragment?",0.912577973242465,null,80404.53125,"p2735",0.9917779802368306]
[215.12142697145,285.007166544596,0,0,0,42986.49609375,44901.44921875,57429.5703125,77458.9453125,64564.26171875,66291.5390625,0,0,0,0,0,0,389,"bp|C13 isotope #1",0.90322993250057,null,77458.9453125,"p2736",0.9854829243864365]
[174.125624952645,283.841003417968,0,0,0,36245.41796875,40947.015625,38060.1015625,69403,74939.3671875,64158.33203125,0,0,0,0,0,0,389,"fragment?",0.891746557832222,null,74939.3671875,"p2737",0.9942953729696518]
[237.193919485964,283.65966796875,0,0,0,18601.564453125,23673.111328125,25814.923828125,47841.79296875,54762.1640625,39957.3984375,0,0,0,0,0,0,389,"potential bp",0.878506268273885,null,54762.1640625,"p2738",0.9800983183368431]
[257.112311235552,805.980000813802,300553.375,561753.5625,521185.9375,0,0,0,0,0,0,569141.5,673116.6875,632126.5625,184519.078125,228960.4375,447140.6875,390,"bp",0.880775869494762,1,673116.6875,"p2739",0.9999999999999999,"257:100"]
[269.184968641136,1283.75443522135,546986.25,672832.1875,666372.625,0,0,0,0,0,0,124107.6640625,102664.40625,179805.53125,469968.34375,612773,644637.75,391,"bp",0.977589890573911,1,672832.1875,"p2740",0.9999999999999998,"269:100_270:52_270:15"]
[270.14390818265,1286.81667751736,270405.1875,297298.3125,342003,0,0,0,0,0,0,49479.3359375,41292.41796875,70642.84375,255260.65625,352759.90625,304695.125,391,"potential bp",0.976661120678642,null,352759.90625,"p2741",0.9917612581354768]
[270.188202587489,1278.65108235677,77828.1328125,89778.96875,99249.0703125,0,0,0,0,0,0,23893.599609375,15558.5615234375,30470.58984375,84507.4921875,91321.90625,88156.4296875,391,"bp|C13 isotope #1",0.882033242629188,null,99249.0703125,"p2742",0.9918825356984828]
[229.16778860483,271.46360168457,667860.3125,425781.5,438801.96875,43625.62890625,75477.984375,68576.125,57429.33203125,93931.9375,74785.703125,0,124343.9296875,0,0,0,0,392,"bp",0.919122108273572,1,667860.3125,"p2743",1.0000000000000002,"229:100"]
[142.110691439275,986.597473144531,547306.625,664177.125,558099.3125,6387.06201171875,5941.9599609375,4841.65625,51660.67578125,13555.349609375,12530.4091796875,400101.4375,395392.84375,535272.5,410214.5625,572576,508713.3125,393,"bp",0.937197434607506,1,664177.125,"p2744",1,"142:100"]
[173.047740079619,414.037896728515,540208.875,656470.8125,550586.4375,0,0,0,9963.421875,0,0,233015.390625,175196.484375,165774.0625,434628.59375,530918.8125,640658.3125,394,"bp",0.89106866924984,1,656470.8125,"p2745",1,"173:100"]
[157.073932073603,517.527333577474,633849.4375,650747.5625,619788.125,22052.166015625,25512.814453125,15006.34375,38423.109375,31995.52734375,34442.25,497383.21875,506824.46875,624299.375,495419.84375,565960.0625,654804.375,395,"bp",0.801572214380926,1,654804.375,"p2746",0.9999999999999998,"157:100"]
[166.005537046828,1339.52401529947,317779.65625,311551.3125,323431.875,638462.4375,573892.625,605035.625,313651.59375,265937.28125,264051.3125,318773.90625,317530.5625,318846.78125,367727.03125,321306,328247.28125,396,"bp",0.992597519451371,1,638462.4375,"p2747",0.9999999999999999,"166:100"]
[449.224752230496,453.964330037434,273009.3125,405218.40625,632005.3125,0,0,0,0,0,0,0,0,0,386675.28125,535205,400304.03125,397,"bp",0.952598608402441,1,632005.3125,"p2748",1,"449:100"]
[370.308226237005,223.332932535807,441785.375,200757.8125,335127.78125,463367.21875,560633.8125,544433.4375,629173.375,573204.6875,534470.8125,248959.859375,352037.78125,309082.5625,223139.96875,331235,183212.390625,398,"bp",0.96014552634062,1,629173.375,"p2749",1,"370:100_387:87_390:74_553:70_479:59_700:53_392:44_371:25_705:20_388:20_412:17_393:10_408:8"]
[387.33465266836,223.926598103841,348774.71875,143946.84375,365504.875,376091.5625,462150.96875,437374.46875,545006.6875,450679.875,478372.09375,222317.296875,420183.53125,195461.234375,297439.1875,246197.59375,184582.84375,398,"2M+NH3",0.968774386587916,null,545006.6875,"p2750",0.9028467868953696]
[390.27673654159,221.495397949218,371584.53125,317806.6875,369786.15625,310224.9375,383418.84375,389114.5625,467444.0625,393678.625,391038.5625,230114.25,282272.5,265010.96875,187964.015625,278149.375,181184.25,398,"potential bp",0.960593526076936,null,467444.0625,"p2751",0.8703207868631917]
[553.168568609312,220.338874816894,88062.3515625,0,0,52223.0703125,86896.1015625,122596.5859375,420481.25,411440.53125,438503.40625,0,0,64491.1171875,0,0,0,398,"potential bp",0.966874740715201,null,438503.40625,"p2752",0.7682765880023493]
[479.149729326653,222.169497172037,0,0,0,54140.5,88159.7578125,101186.7265625,368393.875,360181.28125,370522.09375,0,0,0,0,0,0,398,"potential bp",0.965463036687438,null,370522.09375,"p2753",0.7626252163606804]
[699.619334612924,220.319829305013,0,0,0,243589.203125,323738.53125,334634.1875,195460.28125,120960.328125,105449.3203125,0,0,0,0,0,0,398,"potential bp",0.953074998948935,null,334634.1875,"p2754",0.7634903262044216]
[392.290232814757,223.05549621582,0,0,0,195236.09375,252833.40625,225746.890625,279430.96875,261742.5625,258114.046875,0,0,0,0,0,0,398,"2M+Na",0.962321911262938,null,279430.96875,"p2755",0.8980502210772348]
[371.311566413976,223.487831115722,0,0,0,112221.1796875,149905.34375,124561.3984375,156946.484375,127333.484375,125439.765625,0,0,0,0,0,0,398,"bp|C13 isotope #1",0.943080182835721,null,156946.484375,"p2756",0.8965278108467775]
[704.5748215734,225.059331258138,0,0,0,99700.671875,128283.2265625,122752.7890625,72099.65625,41355.7734375,45416.63671875,0,0,0,0,0,0,398,"potential bp",0.910646458806285,null,128283.2265625,"p2757",0.7543133115109842]
[388.337951629844,224.215855189732,0,0,75744.9765625,84408.6796875,125688.2734375,100331.078125,127901.109375,119275.6875,124785.421875,0,0,0,0,0,0,398,"2M+NH3|C13 isotope #1",0.927181392164314,null,127901.109375,"p2758",0.8728309179694506]
[412.25857212279,223.519002278645,0,0,0,58984.17578125,75179.6328125,79346.2421875,106108.671875,78060.6640625,81135.671875,0,0,0,0,0,0,398,"potential bp",0.913875750430514,null,106108.671875,"p2759",0.9012181812173022]
[393.293652990211,223.978332519531,0,0,0,45996.96875,59351.9140625,62610.73046875,61639.8828125,57203.24609375,59980.453125,0,0,0,0,0,0,398,"2M+Na|C13 isotope #1",0.947716543492863,null,62610.73046875,"p2760",0.8928199376990222]
[408.264018634285,223.325665791829,0,0,0,24228.09375,31575.517578125,31920.693359375,52827.625,45360.203125,35361.37109375,0,0,0,0,0,0,398,"2M+K",0.841596993716149,null,52827.625,"p2761",0.8958902861260113]
[308.219732887808,262.547145298549,0,0,0,21543.283203125,38843.08984375,28560.421875,73972.9375,55577.1640625,57963.765625,0,626215.1875,0,0,0,0,399,"bp",0.921503413698995,1,626215.1875,"p2762",1.0000000000000002,"308:100"]
[308.219721069748,280.990574428013,0,0,0,33626.203125,38843.08984375,37067.703125,41005.77734375,39078.0390625,48313.84375,0,626215.1875,0,0,0,0,400,"bp",0.907190780231301,1,626215.1875,"p2763",1.0000000000000002,"308:100_330:41_277:31_316:13"]
[330.201837924518,278.36971609933,0,0,0,45048.73828125,57650.15234375,66331.984375,58639.5390625,61794.51171875,77315.7109375,0,256745.875,0,0,0,0,400,"2M+Na",0.925367039504959,null,256745.875,"p2764",0.9378098800380099]
[277.225132269335,279.706852504185,0,0,0,55956.796875,75269.171875,69765.6796875,68066.3515625,82199.2421875,78705.6953125,0,191610.734375,0,0,0,0,400,"fragment?",0.932985682446336,null,191610.734375,"p2765",0.8318323303641969]
[316.18632474042,275.815141950334,0,0,0,36707.97265625,34175.44921875,33668.65234375,43587.1875,36689,41048.57421875,0,84473.34375,0,0,0,0,400,"potential bp",0.850244157133577,null,84473.34375,"p2766",0.7699230435095938]
[269.184971428533,1313.59556749131,502125.4375,612698.5,621995.6875,0,0,0,0,0,0,107464.828125,83074.8203125,148901.40625,480686.875,543602.6875,588690.875,401,"bp",0.817723671254413,1,621995.6875,"p2767",1.0000000000000002,"269:100"]
[243.18340959843,260.396923358623,542774.25,395289.03125,602916.1875,179101.671875,223854.953125,226021.765625,253270.03125,274419.46875,252620.625,215919.75,617573.25,470776.71875,0,358030.875,0,402,"bp",0.950363126734582,1,617573.25,"p2768",1.0000000000000002,"243:100"]
[167.115937052442,370.191870117187,141074.46875,86110.9609375,101942.328125,174449.375,225420.8125,218838.328125,323939.625,350272.65625,352169.90625,390022.375,611567.3125,324169.28125,83428.9296875,127469.5859375,76450.875,403,"bp",0.844708362551864,1,611567.3125,"p2769",1.0000000000000002,"167:100"]
[331.323775124324,471.254858834402,203320.9375,237193.703125,175442.28125,33761.72265625,38303.765625,48627.8671875,42751.9921875,51909.00390625,57758.60546875,234295.609375,436722.84375,611544.1875,0,161679.671875,167910.796875,404,"bp",0.89077873896394,1,611544.1875,"p2770",1,"331:100"]
[96.9840256857491,1340.10399576822,566767.4375,607553.1875,611517.875,257043.578125,300565.75,330945.5,515730.6875,489918.84375,481951.375,494184.96875,508219.96875,545987.125,508290.5625,577042.9375,537718.9375,405,"bp",0.991053509894206,1,611517.875,"p2771",1.0000000000000002,"97:100_162:28_96:24"]
[161.921751283221,1345.49532877604,151720.71875,168422.578125,161036.40625,100077.1640625,98770.59375,85815.4375,105300.75,117601.953125,116224.875,125535.5,133934.609375,142185.21875,132215.3125,152855.515625,144557.96875,405,"potential bp",0.850875578178073,null,168422.578125,"p2772",0.8723974517419214]
[95.9500048185547,1338.93934733072,139696.5,133665.28125,149558.484375,79353.2109375,88943.3125,89821.7578125,106314.828125,120138.7578125,109010.90625,96480.4296875,126181.6328125,129461,122611.078125,129049.03125,123271.8671875,405,"fragment?",0.887331447971726,null,149558.484375,"p2773",0.9053009277954503]
[149.070181605843,505.873171488444,422970.84375,473699.375,609576.375,0,0,0,41842.046875,40390,31554.427734375,133672.9375,43822.359375,99346.5390625,393089.1875,446222.09375,395329.375,406,"bp",0.924083235537962,1,609576.375,"p2774",0.9999999999999998,"149:100_375:64"]
[375.1792230608,511.188832600911,190267.828125,275835.5625,391759.46875,0,0,0,0,0,0,0,0,0,195680.390625,283675.75,194113.96875,406,"potential bp",0.824636903259401,null,391759.46875,"p2775",0.9761955010832898]
[104.094980811877,1137.5213297526,247111.234375,231196.75,232433.5,603904.6875,377634.28125,221968.265625,202025.796875,202409.3125,197543.28125,219965.328125,216600.40625,217755.390625,222854.75,217520.765625,228299.640625,407,"bp",0.924409840081901,1,603904.6875,"p2776",1,"104:100"]
[150.027979224026,1347.50201009114,228486.578125,254925.15625,264632.09375,415916.34375,408269.9375,602593,379670.4375,313220.84375,324742.21875,295533.28125,283806.3125,227703.734375,339764.75,252735.25,260876.203125,408,"bp",0.986772567152885,1,602593,"p2777",1,"150:100"]
[269.184991182702,1248.54001193576,498808.65625,574355.5,579980.3125,0,0,0,0,0,0,121120.9375,69972.96875,149092.25,405217.46875,522962.09375,595138.0625,409,"bp",0.964802757619293,1,595138.0625,"p2778",1,"269:100"]
[349.163726992161,412.533223470052,583192.125,352518.40625,233009.875,0,0,0,0,0,0,380200.4375,366843.375,202502.921875,275873.4375,407252.875,467233.0625,410,"bp",0.821738918642125,1,583192.125,"p2779",1,"349:100"]
[321.840222605251,430.308799235026,248599.796875,251065.609375,254918.984375,444882.34375,575450.9375,491382.375,383155.375,419031.09375,407491.125,270739.28125,356551.78125,313964.40625,291328.1875,272344.78125,275558.59375,411,"bp",0.959617001910181,1,575450.9375,"p2780",1.0000000000000002,"322:100"]
[211.157286847264,273.945584615071,382071.78125,291360.90625,571258.5625,22479.724609375,35891.40234375,28016.005859375,37934.66015625,42478.95703125,39740.03515625,241359.40625,422112.125,244833.15625,0,0,0,412,"bp",0.88709713482349,1,571258.5625,"p2781",0.9999999999999999,"211:100"]
[148.067046005694,420.19733344184,104117.6171875,97385.4375,114988.234375,0,0,0,0,0,0,213284.53125,360117.6875,570574.875,68289,99781.25,229115.1875,413,"bp",0.897909328747644,1,570574.875,"p2782",1.0000000000000002,"148:100"]
[273.099895937086,275.258449978298,290315.1875,568392.75,357384.46875,0,0,0,0,0,0,262288.65625,287010.15625,283326.125,276563.28125,341902.40625,366140.03125,414,"bp",0.874559183832796,1,568392.75,"p2783",1.0000000000000002,"273:100"]
[112.063652249574,461.794932047526,497742.09375,551238.5625,554524.3125,42181.79296875,38697.2421875,35628.08984375,78366.140625,72238.6640625,63986.3046875,191581,566910.9375,555426.5,268685.25,370425.78125,367387.5,415,"bp",0.880497345437699,1,566910.9375,"p2784",1,"112:100_223:61"]
[223.140211589939,459.060116238064,234270.75,327187.40625,240285.671875,0,0,0,0,0,0,216859.21875,263918.5,284813.28125,213266.578125,238263.203125,343334.9375,415,"potential bp",0.901376336292203,null,343334.9375,"p2785",0.8949238023885929]
[166.110654307831,167.183999868539,200179.09375,469237.03125,462130.3125,0,3701.677734375,0,10230.689453125,8923.8818359375,8250.6806640625,407210.96875,387089.4375,501728.46875,451140.84375,563923.9375,194900.84375,416,"bp",0.988093316769952,1,563923.9375,"p2786",0.9999999999999999,"166:100_303:79"]
[303.292502378449,173.014000447591,441207.09375,444079.375,419444.84375,380196.625,389379.375,375914.09375,374468.4375,376112.4375,389790.84375,413881.5,421879.875,435760.375,438052.1875,403766.53125,403793.5625,416,"potential bp",0.978215676861991,null,444079.375,"p2787",0.7887911399743681]
[162.054075277691,1124.56778971354,562946.8125,516862.59375,514661.25,0,0,0,0,0,0,433116.375,437844.9375,502752.625,555983.9375,448484.9375,385254.3125,417,"bp",0.858133098454601,1,562946.8125,"p2788",1.0000000000000002,"162:100_208:22"]
[208.067470897168,1123.06335449218,63516.61328125,119217.9296875,99155.453125,0,0,0,0,0,0,87988.8671875,96644.578125,82689.4765625,85853.671875,90176.84375,121850.8125,417,"potential bp",0.813894846975189,null,121850.8125,"p2789",0.9181468976796431]
[188.127319226328,1218.03000217013,237503.53125,250937.15625,314448.3125,0,0,0,0,0,0,278204.53125,451576.03125,559120.125,221480.484375,262449.875,317946.6875,418,"bp",0.895076590647175,1,559120.125,"p2790",0.9999999999999999,"188:100"]
[140.043590554325,1349.96867675781,301432.25,337944.9375,350850.5625,176369.1875,200227.1875,300174.09375,552612.8125,557776,533700.6875,364023.34375,366448.71875,326435.28125,380294.6875,359141,323714.25,419,"bp",0.989242567076422,1,557776,"p2791",1,"140:100"]
[337.059933474779,445.650000678168,318568.03125,352384.90625,556034.375,0,0,0,0,0,0,132948.046875,73504.640625,62611.18359375,393558.5,391995.25,385463.375,420,"bp",0.928502540989949,1,556034.375,"p2792",1,"337:100"]
[270.121395728836,291.862247467041,82904.2890625,145248.6875,71569.0859375,0,0,0,0,0,0,198909.875,0,72241.2109375,225953.09375,231243.203125,550257.8125,421,"bp",0.887501889301658,1,550257.8125,"p2793",0.9999999999999998,"270:100"]
[182.070890121857,249.444554646809,0,248841.875,269087.65625,281499.53125,319862.25,347820.3125,546092.4375,527581.1875,530648.4375,0,264868.46875,0,0,0,0,422,"bp",0.962852376743856,1,546092.4375,"p2794",1,"182:100_238:56_273:43_271:42_234:39_245:38_260:35_232:30_197:26_243:25_212:25_251:21_162:17_191:15_226:15_242:15_207:14_315:14_114:13_289:13_100:12_170:10_221:10_319:10_252:10_180:10_215:9_154:9_329:9_183:9_158:8_110:7_239:7_196:6"]
[238.120506523888,247.566500345865,0,0,0,217289,220035.75,235859.515625,278667.25,306906.78125,249621.0625,0,0,0,0,0,0,422,"potential bp",0.9616318852818,null,306906.78125,"p2795",0.8506841516999962]
[273.157399261697,250.445500691731,0,0,0,144690.3125,170118.609375,195158.546875,221603.734375,232835.421875,233825.921875,0,0,0,0,0,0,422,"271.14+H2",0.944905945223844,null,233825.921875,"p2796",0.864307559728914]
[271.14178990647,251.340665181477,0,0,0,112842.34375,166556.625,180050.171875,193908.078125,217598.734375,230224.609375,0,0,0,0,0,0,422,"273.16-H2",0.958081651553831,null,230224.609375,"p2797",0.8629187779719222]
[234.146701226339,249.373001098632,0,0,0,98761.734375,147300.8125,140527.78125,189800.875,212850.6875,198925.046875,0,0,0,0,0,0,422,"potential bp",0.931370764166767,null,212850.6875,"p2798",0.8733579411495411]
[245.162595483867,251.372713361467,0,0,0,110895.796875,136948.046875,154955.65625,173543.484375,206291.09375,182570.75,0,168167.75,0,0,0,0,422,"243.15+H2",0.946242942208666,null,206291.09375,"p2799",0.8727401683517974]
[260.102375233334,248.300333658854,0,0,0,130533.2734375,142183.171875,134239.34375,185517.796875,189952.65625,188142.1875,0,0,0,0,0,0,422,"potential bp",0.939976458891307,null,189952.65625,"p2800",0.8660004419015167]
[232.167394686458,245.578333536783,0,0,0,92417.1484375,96142.046875,112988.2890625,160666.828125,164593.4375,163325.640625,0,0,0,0,0,0,422,"potential bp",0.923236731122272,null,164593.4375,"p2801",0.8787909909173757]
[197.178013986376,248.061833699544,0,0,0,112175.21875,126441.15625,104707.2421875,144309.828125,141172.46875,127154.078125,0,0,0,0,0,0,422,"potential bp",0.951433247404469,null,144309.828125,"p2802",0.8446050165655061]
[243.146988610923,246.258669535319,0,0,0,86871.9375,124602.875,103933.21875,139048.3125,131387.53125,136755.703125,0,0,0,0,0,0,422,"245.16-H2",0.942737364803967,null,139048.3125,"p2803",0.8560691955555236]
[212.104910045751,249.8056640625,0,0,0,72543.796875,90841.8671875,95967.3046875,124194.234375,134084.515625,135749.96875,0,0,0,0,0,0,422,"potential bp",0.940802256436358,null,135749.96875,"p2804",0.8740464777950538]
[251.173150799788,250.058166503906,0,0,0,65607.078125,80664.359375,85798.3515625,111291.28125,107394.0625,112469.859375,0,0,0,0,0,0,422,"potential bp",0.922321615779917,null,112469.859375,"p2805",0.8705919808576862]
[162.068084778413,248.737332661946,0,0,0,77561.5625,63348.40625,66230.4765625,75000.2109375,91008.78125,68468.640625,0,0,0,0,0,0,422,"fragment?",0.930606252030697,null,91008.78125,"p2806",0.8258365811413488]
[191.16031571525,249.594167073567,0,0,0,51132.19140625,61947.5078125,58737.1171875,79332.2578125,84113.21875,69729.5546875,0,0,0,0,0,0,422,"potential bp",0.932326716803878,null,84113.21875,"p2807",0.8622612626847347]
[226.120459144206,247.242335001627,0,0,0,63971.63671875,73956.9140625,57507.2109375,82949.96875,82018.4609375,71589.7734375,0,0,0,0,0,0,422,"potential bp",0.914478926840484,null,82949.96875,"p2808",0.8432695515319332]
[242.151698728321,245.910001118977,0,0,0,41121.42578125,42663.23046875,50728.3515625,79857.171875,60717.2578125,51087.33203125,0,0,0,0,0,0,422,"potential bp",0.923852819607389,null,79857.171875,"p2809",0.8570593268644444]
[207.183476694866,249.834500630696,0,0,0,36724.43359375,62842.0703125,59835.6875,72746.796875,78738.6328125,63880.921875,0,0,0,0,0,0,422,"potential bp",0.900298802536388,null,78738.6328125,"p2810",0.8566591375499188]
[315.168006067121,247.786837259928,0,0,0,50512.7578125,57460.3515625,52193.53515625,70828.5859375,74611.5859375,61006.65234375,0,0,0,0,0,0,422,"potential bp",0.910191271664013,null,74611.5859375,"p2811",0.8549053766457135]
[114.104474309108,248.940002441406,0,0,0,48987.7109375,49740.38671875,57975.17578125,51178.94921875,72602.1484375,70806.9375,0,0,0,0,0,0,422,"fragment?",0.904988806172604,null,72602.1484375,"p2812",0.8423533089373207]
[289.188722028028,247.144503275553,0,0,0,39860.11328125,56472.02734375,44977.6953125,71127.9921875,56608.96875,57857.44921875,0,0,0,0,0,0,422,"potential bp",0.872779464484146,null,71127.9921875,"p2813",0.854083113971031]
[100.052425056842,248.848002115885,0,0,0,42685.91796875,38317.34375,39396.67578125,55186.0390625,67183.5078125,56017.0859375,0,0,0,0,0,0,422,"fragment?",0.892720013285547,null,67183.5078125,"p2814",0.8645766893652395]
[170.094297054772,252.228167215983,0,0,0,41649.6171875,36497.00390625,34737.8046875,56846.765625,48889.96875,48498.078125,0,0,0,0,0,0,422,"fragment?",0.899863366669075,null,56846.765625,"p2815",0.8583502605000515]
[221.162734700625,247.323666890462,0,0,0,30686.486328125,35984.37109375,34284.13671875,47693.31640625,56820.1484375,44912.21875,0,0,0,0,0,0,422,"potential bp",0.855710819308656,null,56820.1484375,"p2816",0.8669742974078666]
[319.199406859418,251.340667724609,0,0,0,28952.373046875,38758.17578125,41829.9609375,48577.16796875,46657.53515625,54209.515625,0,0,0,0,0,0,422,"potential bp",0.858455251712691,null,54209.515625,"p2817",0.8633898389930702]
[252.135856291487,248.258165995279,0,0,0,35276.15625,37704.484375,36377.64453125,47016.0234375,53245.8359375,51520.9140625,0,0,0,0,0,0,422,"potential bp",0.816611822930974,null,53245.8359375,"p2818",0.8643695361202339]
[180.115025297429,246.888501485188,0,0,0,34306.84375,45022.953125,39176.015625,45850.640625,52579.3359375,44581.27734375,0,0,0,0,0,0,422,"fragment?",0.894435398929534,null,52579.3359375,"p2819",0.8451906353362121]
[215.152224101381,247.082003275553,0,0,0,23800.048828125,30734.44140625,30829.203125,51583.62109375,31593.90625,36051.43359375,0,0,0,0,0,0,422,"potential bp",0.836140377155332,null,51583.62109375,"p2820",0.8511682407728642]
[154.03951192619,247.84550221761,0,0,0,23667.578125,29310.853515625,31620.193359375,50624.86328125,41594.71484375,37951.81640625,0,0,0,0,0,0,422,"natural alkane chains",0.867030964753126,null,50624.86328125,"p2821",0.8710908381545042]
[329.18347975205,243.559163411458,0,0,0,28955.123046875,43491.55859375,45523.64453125,41994.61328125,47836.95703125,50582.04296875,0,0,0,0,0,0,422,"potential bp",0.880435479291707,null,50582.04296875,"p2822",0.8417154491873752]
[183.07419405277,250.056498209635,0,0,0,20265.88671875,21700.2734375,26177.1015625,43000.078125,45336.37890625,47116.53515625,0,0,0,0,0,0,422,"bp|C13 isotope #1",0.842260533944446,null,47116.53515625,"p2823",0.8819326189268276]
[158.150067973128,250.930666605631,0,0,0,24341.0625,25223.607421875,28325.224609375,30328.29296875,41006.80078125,28729.158203125,0,0,0,0,0,0,422,"fragment?",0.855179892925966,null,41006.80078125,"p2824",0.8460159626402363]
[110.073172197813,249.814163208007,0,0,0,31994.396484375,27209.716796875,33407.48046875,32139.19921875,37486.203125,33489.45703125,0,0,0,0,0,0,422,"fragment?",0.808633976363869,null,37486.203125,"p2825",0.8310929437358283]
[239.123677524449,248.665334065755,0,0,0,30747.607421875,35631.85546875,28672.9296875,31474.89453125,37477.54296875,34815.84765625,0,0,0,0,0,0,422,"potential bp|C13 isotope #1",0.828061859750556,null,37477.54296875,"p2826",0.8250932758607843]
[196.146444919156,250.489166259765,0,0,0,21435.0390625,23767.314453125,24759.26171875,33970.2109375,30367.12890625,31816.5546875,0,0,0,0,0,0,422,"potential bp",0.883178810609325,null,33970.2109375,"p2827",0.8667346865136177]
[198.079390118526,403.461496988932,408424.0625,502645.65625,541842.9375,0,0,0,0,0,0,0,0,0,325894.15625,441484,475592.4375,423,"bp",0.834063932704489,1,541842.9375,"p2828",1,"198:100"]
[254.150650774567,1329.21888563368,426450.3125,476417.375,463419.5,0,0,0,0,0,0,84216.9921875,38121.51953125,104244.0703125,453296.9375,537237.8125,515928.65625,424,"bp",0.806526701244935,1,537237.8125,"p2829",1,"254:100"]
[254.150644129201,1300.55665418836,379659.75,255400.671875,461749.65625,0,0,0,0,0,0,95574.5546875,84230.4609375,93571.0234375,453296.9375,537237.8125,456778.84375,425,"bp",0.863885938601354,1,537237.8125,"p2830",1,"254:100"]
[336.172701560459,397.627567836216,76961.84375,366458.0625,215029.40625,0,0,0,0,0,0,452165.78125,358269.15625,536619.4375,0,0,324635.59375,426,"bp",0.829343002626018,1,536619.4375,"p2831",1,"336:100"]
[126.051035216805,472.73055352105,300704.625,333423.21875,535665.375,0,0,0,0,0,0,145299.921875,163231.28125,211622.234375,206469.296875,260022.578125,296111.3125,427,"bp",0.861823985480696,1,535665.375,"p2832",0.9999999999999999,"126:100"]
[174.136936422843,834.3943359375,456278.59375,470626.84375,501620.75,13844.93359375,9309.265625,8816.888671875,17749.7109375,9422.88671875,13692.4140625,451603.125,331106.9375,423730.4375,438625.1875,462174.59375,532828.6875,428,"bp",0.908481019517017,1,532828.6875,"p2833",1,"174:100"]
[233.910471844074,159.188931274414,479860.59375,498870.59375,487035.6875,476863.03125,480403.8125,490977,502984.25,530992.25,499016.21875,485287.28125,481117.46875,489677.40625,454371.65625,510168.1875,498069.28125,429,"bp",0.954465650946978,1,530992.25,"p2834",1,"234:100_296:54_318:37"]
[295.910839494019,164.484067281087,260987.828125,261535.578125,264570.9375,255663.890625,267858.34375,275216.25,273349.4375,283110.0625,285766.21875,259669.125,260031.28125,262123.5,253909.328125,266584.6875,265057.28125,429,"potential bp",0.914128777634814,null,285766.21875,"p2835",0.7205874249713137]
[317.892842329872,154.731708272298,189967.4375,191077.265625,179590.90625,177831.46875,183236.734375,179835.21875,195878.984375,196754.515625,197738.90625,173813.703125,178978.046875,180580.875,142840.75,169268.796875,190630.1875,429,"potential bp",0.914402907980803,null,197738.90625,"p2836",0.669694082153516]
[81.937705734628,326.596468098958,386251.59375,468871.9375,512046.5625,253814.953125,361368.53125,427183.9375,459102.0625,414749.71875,409667.5625,527932,509284.5,425917.28125,411857.125,357406.1875,526022.125,430,"bp",0.986005565007217,1,527932,"p2837",1,"82:100"]
[355.345145803392,279.643257141113,463036.5,377559.03125,370816.625,0,0,0,0,0,0,0,527577.25,439556.34375,110143.34375,175669.875,94651.34375,431,"bp",0.828549308974281,1,527577.25,"p2838",1,"355:100_154:67"]
[154.099385513743,273.920668538411,303046.6875,251639.109375,354793.5,36152.28515625,39967.140625,37801.89453125,52546.70703125,64693.0234375,55188.640625,122415.1328125,297826.65625,247947.890625,278740.28125,135944.15625,107441.5,431,"fragment?",0.821464392366216,null,354793.5,"p2839",0.8776753218390952]
[215.152237324184,282.574700927734,526504.6875,509099.75,458617.09375,24945.59765625,34605.828125,37892.9140625,49445.2109375,33315.3671875,51197.01953125,0,181238.84375,0,0,0,0,432,"bp",0.87892099769915,1,526504.6875,"p2840",1,"215:100"]
[264.179476565756,1031.62571498325,367787.90625,382318.125,524133.96875,0,0,0,0,0,0,0,0,103769.671875,341230.375,479568.125,494110.5625,433,"bp",0.943909171359269,1,524133.96875,"p2841",1,"264:100_330:57"]
[330.125298620352,1031.65141950334,246688.1875,230994.609375,299546.4375,0,0,0,0,0,0,0,0,53437.40625,228134.875,249587.65625,216959.140625,433,"potential bp",0.94501934033181,null,299546.4375,"p2842",0.9828482068002146]
[224.181690297298,259.172733561197,207280.71875,358093.78125,373042.09375,180803.265625,208621.78125,232999.1875,396507.9375,362635.09375,425630.0625,190424.453125,453753.875,518159.25,394690.1875,393235.21875,156208.015625,434,"bp",0.957001677039217,1,518159.25,"p2843",1,"224:100"]
[296.184709559277,962.924777560763,379741.5,484702.46875,403884.15625,0,0,0,0,0,0,409936.25,367730.90625,516177.09375,340496.625,441875.25,430305.09375,435,"bp",0.972513829886858,1,516177.09375,"p2844",1,"296:100_179:91"]
[179.128920984013,959.991780598958,340621.15625,377312.84375,345404.65625,0,0,0,0,0,0,288986.4375,255866.171875,282166.21875,261413.78125,330917.28125,469587.90625,435,"fragment?",0.891602448587076,null,469587.90625,"p2845",0.9549250659173126]
[744.491100505919,194.879330105251,510404.84375,395929.25,468522.15625,0,0,0,0,0,0,385983.03125,443942.78125,387849.5,389765.21875,509350.21875,450752.03125,436,"bp",0.872105356616148,1,510404.84375,"p2846",1,"744:100_193:29"]
[193.077398834204,192.381400553385,125681.625,129953.796875,127905.171875,85450.6484375,89796.75,69161.1640625,19982.62890625,9129.0966796875,20510.39453125,135836.109375,111108.2265625,131412.96875,102383.734375,146511.296875,136906.140625,436,"fragment?",0.833040514003976,null,146511.296875,"p2847",0.8553684534846049]
[297.806199415091,854.912563747829,161610.984375,370068.625,502647.375,0,0,0,0,0,0,220184.78125,224884.703125,174400.203125,404051.6875,404826.71875,125431.5390625,437,"bp",0.961985512826592,1,502647.375,"p2848",1,"298:100_244:77_280:54"]
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[220.009582821801,1416.93733723958,64868.55078125,63413.34765625,61411.296875,42852.69921875,30720.58203125,35646.203125,50873.0625,51525.2421875,52606.81640625,54295.94921875,55394.0625,62575.984375,60517.9765625,68157.5546875,63890.34765625,480,"potential bp",0.928094387403688,null,68157.5546875,"p2913",0.8394593646546893]
[206.105668647222,1419.4541829427,27088.673828125,31744.9140625,36856.1640625,0,0,0,15046.900390625,8150.98486328125,7169.431640625,19884.822265625,10699.7275390625,27776.87109375,19317.1171875,32013.08984375,29650.203125,480,"potential bp",0.875780827755601,null,36856.1640625,"p2914",0.8504384211881182]
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[185.936761993154,1184.00332845052,170976.515625,185840.6875,183354.296875,113645.9765625,126237.0234375,145383.296875,262501.5625,233760.640625,227440.40625,178819.671875,185287.984375,175962.890625,177594.734375,168746.734375,170519.640625,504,"bp",0.872590322753661,1,262501.5625,"p2947",1,"186:100"]
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[639.335870113002,217.959141322544,0,0,0,69505.46875,94803.5390625,71100.15625,94019.1328125,102217.453125,76689.40625,0,147521.71875,0,0,0,0,505,"potential bp",0.907936362093953,null,147521.71875,"p2949",0.9615483196259459]
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[167.094657306237,505.197003682454,0,0,51832.00390625,71625.109375,64865.3125,66771.4609375,77530.4140625,95714.140625,84570.296875,123807.9609375,257100.3125,68042.1796875,48022.6875,0,155196.328125,507,"bp",0.930391064982591,1,257100.3125,"p2951",1,"167:100"]
[280.082368691278,859.5675523546,256788.90625,207884.765625,211182.390625,0,0,0,0,0,0,62658.82421875,90874.3984375,72127.171875,163423.09375,172747.890625,138065.265625,508,"bp",0.814576187032953,1,256788.90625,"p2952",1.0000000000000002,"280:100_782:75"]
[782.259795465818,858.525885687934,159036.234375,134861.828125,99203.6640625,0,0,0,0,0,0,86757.7421875,93156.8359375,110415.5859375,104172.171875,91093.6484375,192659.234375,508,"potential bp",0.86000977313446,null,192659.234375,"p2953",0.8455204918459305]
[249.111187434249,1429.81200358072,106299.6015625,208623.9375,103626.0625,109389.5,205275.359375,93599.4375,110086.78125,184591.734375,81813.0546875,109716.90625,187615.21875,255826.78125,225999.125,185858.0625,102454.1796875,509,"bp",0.967897033634549,1,255826.78125,"p2954",1,"249:100"]
[119.964975865002,1189.8213297526,162624.234375,175491.625,185216.421875,99756.640625,102504.5234375,132241.21875,253448.734375,215588.71875,224753.140625,167967.40625,164634.671875,161053.953125,164408.90625,175897.609375,162032.09375,510,"bp",0.854880035034033,1,253448.734375,"p2955",0.9999999999999999,"120:100"]
[201.91435733967,1169.74669596354,222848.84375,240006.109375,239330.203125,177538.84375,183572.921875,170940.5625,196932.796875,183164.609375,197112.546875,180808.265625,198155.265625,218762.421875,175869.15625,251861.328125,199021.09375,511,"bp",0.879728069120699,1,251861.328125,"p2956",1,"202:100_268:44"]
[267.885883063481,1175.65198567708,106376,108626.53125,109645.8515625,83268.3984375,85995.8359375,77354.3828125,88685.34375,80988.1484375,88568.546875,79126.4609375,93371.5859375,107684.265625,78704.0546875,109139.546875,97733.8046875,511,"potential bp",0.801325430214432,null,109645.8515625,"p2957",0.9521303554252557]
[156.101166070961,610.909993489583,0,0,0,131417.546875,192709.984375,185641.296875,219608.328125,241459.59375,250864.6875,0,0,0,0,0,0,512,"bp",0.949380999928964,1,250864.6875,"p2958",1,"156:100"]
[273.266595667651,423.063865152994,196865.921875,195182.109375,178814.75,163696.515625,207088.921875,250834.546875,214122.25,239011.65625,224111.984375,188152.078125,180667.84375,194182,194144.96875,185560.265625,207668.703125,513,"bp",0.937779182921977,1,250834.546875,"p2959",1,"273:100"]
[201.91436320364,1366.37534179687,208212.125,199181.65625,242303.84375,180584.03125,164989.578125,151504.3125,171577.140625,172324.515625,178777.984375,185046.109375,193382.28125,212281.828125,165929.421875,213302.625,183382.734375,514,"bp",0.938474827974411,1,242303.84375,"p2960",1,"202:100_203:64"]
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[249.835976782228,835.208557128906,82423.265625,218272.546875,229942.640625,0,0,0,0,0,0,149948.828125,127048.8203125,192462.71875,188084.78125,241698.453125,49419.14453125,515,"bp",0.915408461816119,1,241698.453125,"p2962",0.9999999999999998,"250:100_152:86_212:56"]
[151.912882415433,833.252231174045,76532.2734375,159542.359375,207830.609375,0,0,0,0,0,0,188616.625,131595.90625,166753.25,207740.234375,174381.125,78114.75,515,"fragment?",0.857458719728568,null,207830.609375,"p2963",0.9587952187141991]
[211.844589090734,833.795776367187,23204.09375,109612.796875,128305.9453125,0,0,0,0,0,0,133550.265625,57678.96484375,116873.09375,110311.9765625,135864.09375,43966.3046875,515,"fragment?",0.831992292902688,null,135864.09375,"p2964",0.9608855912744164]
[153.090215592205,481.660499572753,241607.6875,201857.703125,234972.046875,0,0,0,42788.39453125,15857.59765625,25164.373046875,106782.6015625,138273.140625,227154.453125,145778.421875,238749.703125,241271.703125,516,"bp",0.842504760073454,1,241607.6875,"p2965",1,"153:100"]
[249.111180267915,1407.17133789062,37772.4609375,172340.75,82548.296875,107119.5625,177534.734375,87214.78125,107197.7890625,184591.734375,86576.625,107744.3203125,191767.359375,240343.890625,192689.328125,173563.578125,72036.09375,517,"bp",0.947874973359338,1,240343.890625,"p2966",0.9999999999999999,"249:100"]
[202.948380516394,582.736432756696,0,0,0,177947.796875,214861.28125,235513.734375,217843.328125,206421.53125,239674.421875,0,48001.4765625,0,0,0,0,518,"bp",0.949476814938807,1,239674.421875,"p2967",1,"203:100"]
[198.111741464906,898.786119249132,160838.625,166728.21875,191238.265625,0,0,0,0,0,0,177239.375,141551.578125,190612.78125,144061.453125,207810.578125,239370.265625,519,"bp",0.969033453398332,1,239370.265625,"p2968",1.0000000000000002,"198:100_190:58_212:46_291:33_241:32"]
[190.131744432185,900.26377360026,126585.6640625,124768.765625,115217.4921875,0,0,0,0,0,0,101021.578125,83498.3671875,112277.7890625,94964.703125,138796.171875,136704.0625,519,"fragment?",0.912674272988479,null,138796.171875,"p2969",0.9847341777530244]
[212.127282167889,897.271348741319,83228.2265625,110700.3359375,80978.9921875,0,0,0,0,0,0,59896.4140625,64230.64453125,100840.8359375,64957.64453125,90562.5390625,92799.828125,519,"methylation (-H2O)",0.944066183521729,null,110700.3359375,"p2970",0.9580791690769165]
[291.074525171767,897.021111382378,56176.12109375,69967.5,78833.5078125,0,0,0,0,0,0,67098.3515625,47036.65234375,70918.140625,54872.2265625,55925.5625,28863.400390625,519,"potential bp",0.908509697817325,null,78833.5078125,"p2971",0.88012521382011]
[241.088422994169,898.881015353732,70348.21875,65884.8046875,76926.4296875,0,0,0,0,0,0,45497.71484375,38819.75390625,64324.46875,51913.51953125,47244.0859375,65562.8046875,519,"potential bp",0.873307321835946,null,76926.4296875,"p2972",0.9452306392381592]
[279.15496250211,230.435503005981,237943.703125,0,0,87128.7109375,129106.6796875,109072.46875,133884.90625,116129.8515625,118975.671875,0,0,0,76008.359375,0,0,520,"bp",0.929520142957469,1,237943.703125,"p2973",1,"279:100"]
[222.146732966079,286.70788192749,0,0,0,42174.8515625,51421.0234375,45779.73828125,94095.1640625,82043.7265625,109730.2265625,0,237728.625,231870.984375,0,0,0,521,"bp",0.927165515110986,1,237728.625,"p2974",0.9999999999999999,"222:100"]
[150.11568378121,1128.51667277018,158370.96875,198454.328125,195257.703125,0,0,0,38168.41796875,20623.67578125,5594.974609375,102802.9375,79928.140625,46209.91015625,148104.203125,166962.296875,237477.015625,522,"bp",0.908995289755612,1,237477.015625,"p2975",1,"150:100"]
[359.806525535564,824.818671332465,63047.36328125,170128.046875,93501.046875,0,0,0,0,0,0,180774.03125,85004.7109375,199789.859375,180354.546875,235126.515625,27830.01953125,523,"bp",0.860116294193254,1,235126.515625,"p2976",1.0000000000000002,"360:100"]
[179.142221728893,1017.63833618164,210415.40625,234731.5,195932.28125,0,0,0,0,0,0,0,0,0,156190.65625,140161.109375,88096.6484375,524,"bp",0.811788419379354,1,234731.5,"p2977",0.9999999999999999,"179:100"]
[146.976372173671,1417.55267740885,217254.40625,200042.609375,179243.8125,190891.890625,205927.3125,185297.265625,227576.734375,210634.109375,218465.46875,198923.078125,234666.015625,197184.4375,226045.546875,205493.8125,193846.625,525,"bp",0.930369902512258,1,234666.015625,"p2978",0.9999999999999999,"147:100_375:58_481:57_192:45_275:42_351:42_154:41_145:40_251:31_193:28_256:26_453:23_530:23_334:20_373:19_250:18"]
[374.929945208673,1419.95933430989,131962.640625,117992.5546875,110949.4609375,81737.6171875,86642.6796875,90116.7578125,136667.28125,125412.8515625,129704.2578125,89354.546875,106877.7421875,118545.5625,92494.9765625,117503.8984375,93590.796875,525,"potential bp",0.962523044890852,null,136667.28125,"p2979",0.41574306003964473]
[481.397601724658,1421.87867024739,116653.2109375,120507.2265625,134121.8125,90534.46875,95026.3359375,91894.0390625,116101.8828125,107995.75,100264.3828125,100982.3671875,110152.0859375,128984.7734375,114627.875,111367.765625,110117.6328125,525,"potential bp",0.955765093875116,null,134121.8125,"p2980",0.010191688355993215]
[191.880925757296,1417.30467122395,97978.671875,60366.09765625,88247.0390625,89544.5,62826.48046875,74638.171875,83116.453125,76153.46875,100821.0546875,90206.203125,87296.515625,58061.5625,97623.453125,106294.375,93766.96875,525,"potential bp",0.922627656075433,null,106294.375,"p2981",0.2549799966212028]
[275.188336697029,1418.94799804687,91940.6015625,96973.359375,80400.9140625,59127.3984375,59762.4140625,60147.51171875,71290.7421875,79192.28125,73631.4296875,86629.0234375,88105.9375,98794.046875,98941.8828125,97033.2109375,96342.953125,525,"potential bp",0.921501545322922,null,98941.8828125,"p2982",0.19880791867068412]
[350.930046468416,1416.061328125,76436.171875,74445.2109375,71356.8828125,68235.6953125,72839.8359375,76216.2734375,91773.1640625,97517.0390625,97764.3671875,64205.5390625,74300.7109375,71620.1328125,75110.3203125,64791.88671875,63482.98828125,525,"potential bp",0.947838922211637,null,97764.3671875,"p2983",0.46713461877953166]
[153.939337483164,1415.46268717447,59368.69921875,47052.9140625,49919.59765625,48083.93359375,55929.08984375,67717.6171875,60813.09765625,97130.5390625,71602.9375,47759.58984375,71640.0546875,56709.875,51086.02734375,58796.60546875,60856.85546875,525,"potential bp",0.920396102447931,null,97130.5390625,"p2984",0.32293798040547783]
[144.971993660053,1419.40266113281,76597.0546875,57372.27734375,73168.7421875,77905.3203125,69482.7265625,70055.140625,86002.0234375,87414.4296875,75371.5546875,92964.6640625,92844.3125,82098.5625,84683.125,79951.5703125,89704.4296875,525,"fragment?",0.892495571071179,null,92964.6640625,"p2985",0.38532633204352595]
[250.970657157559,1422.66133626302,64933.87109375,58478.015625,53335.96875,35165.51171875,41388.13671875,44089.29296875,61467.78515625,55961.7890625,57632.49609375,72588.75,60484.44921875,57073.00390625,49850.375,56223.453125,59232.59375,525,"potential bp",0.917745984044646,null,72588.75,"p2986",0.3255210343968151]
[192.967814177781,1415.7,53595.3203125,42485.1875,39443.16796875,47397.5546875,44542.28515625,42236.6015625,48144.99609375,66080.84375,53064.1875,41234.49609375,31946.091796875,32110.83203125,43559.8671875,35033.6953125,39059.9765625,525,"potential bp",0.9263189729391,null,66080.84375,"p2987",0.1793976347142703]
[256.214798553275,1420.09868164062,49949.796875,54529.6640625,59871.6796875,47832.44921875,43202.58984375,39688.19140625,46579.85546875,48776.69921875,56759.50390625,55754.8046875,49527.734375,57658.94921875,50461.8359375,51908.7578125,53344.44921875,525,"potential bp",0.871504329696881,null,59871.6796875,"p2988",-0.15680967402941148]
[452.872745105453,1413.3473470052,32937.91796875,50278.11328125,36062.484375,37274.125,32292.125,40839.2421875,55121.76171875,44030.3984375,50958.9921875,32319.34375,48889.93359375,43774.8828125,41810.77734375,35339.453125,39085.90234375,525,"potential bp",0.8574582805513,null,55121.76171875,"p2989",0.47754740471808355]
[529.850846919773,1415.29466959635,39201.7890625,41896.66796875,36712.71875,29106.896484375,37241.453125,36602.13671875,53025.44921875,42417.65625,46784.4140625,29715.369140625,41815.3984375,45231.0859375,31792.744140625,43972.3125,27510.18359375,525,"potential bp",0.858623168399789,null,53025.44921875,"p2990",0.454689364204965]
[334.150312912883,1414.8166829427,42702.5078125,40158.921875,34469.171875,39939.18359375,45976.63671875,37218.671875,34365.046875,42107.390625,41496.32421875,37586.8515625,35120.17578125,33356.125,35507.796875,34113.7109375,45134.21875,525,"potential bp",0.865331831260586,null,45976.63671875,"p2991",-0.07284524795382842]
[372.937848099594,1415.3713297526,39687.91015625,35507.48828125,32955.87890625,23721.5,21862.279296875,25028.650390625,32477.078125,43911.43359375,33960.08984375,31862.880859375,40345.95703125,29921.525390625,30084.109375,31651.580078125,29623.0859375,525,"potential bp",0.806372959983588,null,43911.43359375,"p2992",0.4688944971364395]
[249.986766865069,1421.4,33335.82421875,30490.216796875,35554.7890625,26137.9921875,28304.900390625,28148.396484375,33570.046875,33490.7109375,40416.1953125,42781.75,34233.47265625,34530.75390625,39983.55859375,38100.359375,41601.1328125,525,"potential bp",0.800467250316285,null,42781.75,"p2993",0.21117983328704715]
[118.032322104246,1304.14600423177,206360.4375,206884.578125,198811.90625,139157.21875,147874.84375,150412.625,167346.765625,167570.4375,162791.6875,176452.453125,190823.59375,195338.265625,199621.796875,230817.40625,218699.296875,526,"bp",0.970315906210902,1,230817.40625,"p2994",1,"118:100"]
[156.162701851542,128.579932657877,110339.8359375,121647.3125,100914.9140625,226142.6875,145853.234375,156217.34375,83032.1875,121899.3984375,130440.765625,114045.3828125,125680.359375,118061.5625,118137.8828125,137432.65625,99524.46875,527,"bp",0.855280564087593,1,226142.6875,"p2995",1.0000000000000002,"156:100"]
[185.936765310437,1373.68000488281,165525.8125,182924.296875,198637.453125,108786.6796875,116733.171875,155665.0625,225698.921875,219765.296875,204713.015625,168505.921875,175669.5625,186381.796875,191140.609375,173547.65625,163078.984375,528,"bp",0.918530671637153,1,225698.921875,"p2996",1,"186:100_226:59"]
[225.92915404153,1377.70866699218,94149.1328125,101870.5859375,127472.5546875,67510.0546875,67101.3828125,79458.28125,128808.9609375,132217.703125,120203.6796875,98638.1171875,97359.53125,106639.8046875,102178.640625,113732.3046875,98015.8984375,528,"potential bp",0.85243382257574,null,132217.703125,"p2997",0.9453950927779358]
[168.078674851471,262.81591796875,0,0,77422.2421875,64564.3828125,65243.75,83429.2578125,83958.8046875,72019.1015625,85208.1875,118086.53125,199370.234375,224186.28125,62656.9140625,118570.03125,0,529,"bp",0.906779386841749,1,224186.28125,"p2998",1,"168:100_261:72"]
[261.157505909037,261.7667277943,0,0,55755.41796875,42462.84375,53921.93359375,52880.40234375,69445.890625,82166.859375,78814.6015625,115648.9375,160906.546875,102116.9375,54281.625,0,0,529,"potential bp",0.907660812032448,null,160906.546875,"p2999",0.7784239195081581]
[228.166683195736,1006.75811767578,162699.765625,189641.796875,222379.453125,0,0,0,0,0,0,138582.90625,98851.484375,144735.71875,165215.046875,158359.8125,203140.609375,530,"bp",0.816646054104191,1,222379.453125,"p3000",0.9999999999999999,"228:100"]
[134.084371083951,1201.85835774739,157177.9375,157185.140625,222329.71875,0,0,0,12301.248046875,5134.55908203125,3818.38696289062,136181.8125,106695.03125,129106.703125,148507.6875,147645.515625,190302.15625,531,"bp",0.957141766300335,1,222329.71875,"p3001",1.0000000000000002,"134:100_134:100"]
[134.084355477142,1205.34501953125,157177.9375,158801.765625,222329.71875,0,0,0,0,5134.55908203125,0,95944.921875,86632.203125,132959.734375,148507.6875,147645.515625,190302.15625,531,"centroid artefact",0.903609970922275,null,222329.71875,"p3002",0.9899227848271647]
[136.07361953871,571.232320149739,0,0,0,113743.0625,201506.078125,169789.4375,215209.34375,184623.8125,217869.53125,0,0,0,0,0,0,532,"bp",0.954376946793809,1,217869.53125,"p3003",1,"136:100_158:55"]
[158.055479213813,571.022674560546,0,0,0,106677.65625,111755.34375,109007.546875,120347.3828125,80610.703125,107641.875,0,0,0,0,0,0,532,"2M+Na",0.924453474665587,null,120347.3828125,"p3004",0.9665184079329033]
[418.308232257896,222.223625183105,0,0,0,58462.37890625,63727.6171875,78401.390625,83696.8359375,74316.8125,72426.5625,217261.546875,0,0,0,95588.09375,0,533,"bp",0.911719689160428,1,217261.546875,"p3005",1,"418:100"]
[199.886656152466,890.527365944602,155288.34375,189882.25,213860.3125,0,8096.1650390625,0,24026.369140625,0,0,174996.171875,143124.359375,176951.5,167135.453125,194573.84375,184834.5,534,"bp",0.914212985891473,1,213860.3125,"p3006",1.0000000000000002,"200:100"]
[142.032321967943,1267.52266438802,196412.84375,192855.203125,200467.546875,136627.953125,136370.84375,145488.140625,174445.046875,165541.703125,162161.546875,169810.5,182703.96875,187971.15625,188365.9375,207720.90625,200187.28125,535,"bp",0.954631605883483,1,207720.90625,"p3007",1.0000000000000002,"142:100"]
[201.136537286187,253.784372329711,0,0,0,31718.951171875,37778.86328125,41208.734375,43634.73046875,50765.125,44813.58984375,0,0,0,207315.421875,161726.984375,0,536,"bp",0.884765083121819,1,207315.421875,"p3008",0.9999999999999999,"201:100"]
[227.188520605084,1431.57399902343,206110.890625,188939.96875,179728.59375,155604.328125,152332.734375,158422.015625,140628.046875,177198.46875,157324.375,174807,180048.484375,194342.53125,189002.375,207201.984375,194123.84375,537,"bp",0.978766016255167,1,207201.984375,"p3009",1.0000000000000002,"227:100_346:89_289:63_274:51_407:51_407:40_425:39_217:34_261:31_646:30_245:27_240:22_357:20_328:16"]
[345.97466737263,1428.26599934895,155901.890625,137882.96875,132725.1875,111442.2734375,102430.90625,108276.734375,183460.046875,170574.046875,181535.4375,132633.453125,142930.734375,139171.65625,145466.734375,140749.515625,145226.53125,537,"potential bp",0.967841747675762,null,183460.046875,"p3010",0.04948999695640874]
[289.261499619375,1427.18999837239,111463.3203125,102188.3515625,130770.046875,89676.75,76302.390625,80567.734375,109459.390625,97344.1796875,93488.125,99873.484375,92755.046875,98449.1328125,107870.6875,95124.6171875,102348.6640625,537,"potential bp",0.875174516662414,null,130770.046875,"p3011",0.3575720507188261]
[273.986700940268,1427.46399739583,92572.5,82063.21875,93945.9609375,67079.34375,54727.0390625,61048.34375,85775.1640625,84195.2890625,96885.640625,88537.796875,94281.765625,99439.3984375,95753.4296875,92849.6640625,106235.2421875,537,"potential bp",0.964478301634388,null,106235.2421875,"p3012",0.6048136387518613]
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[213.134087269037,388.320500691731,0,0,0,60901.609375,122101.7421875,105646.3359375,110765.265625,147293.921875,156146.015625,0,0,0,0,0,0,573,"bp",0.842857677576524,1,156146.015625,"p3069",0.9999999999999999,"213:100"]
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[179.115809927048,843.981343587239,150612.96875,101941.6171875,118921.453125,0,0,0,0,0,0,0,0,0,0,0,0,576,"bp",0.863943170066488,1,150612.96875,"p3072",1,"179:100"]
[213.134154186346,352.246433803013,0,0,0,114001.6015625,148532.765625,149428.09375,129378.8203125,127289.96875,143865.140625,0,125316.34375,0,0,0,0,577,"bp",0.92791291565407,1,149428.09375,"p3073",1.0000000000000002,"213:100"]
[236.162270712344,275.467503865559,0,0,0,92430.671875,107438.984375,116642.421875,146639.625,136138.75,132710.375,0,0,0,0,0,0,578,"bp",0.951619319371262,1,146639.625,"p3074",1,"236:100"]
[249.111160952768,1391.40068359375,60153.1171875,115113.8125,54920.25,96415.0625,146460.625,84949.4296875,69057.859375,111912.078125,59341.3828125,61537.28515625,107005.90625,118406.8046875,129184.3671875,123667.734375,32699.978515625,579,"bp",0.841703086863772,1,146460.625,"p3075",0.9999999999999999,"249:100"]
[148.006209947058,1419.07267252604,71121.8828125,50403.3359375,50408.00390625,98326.2421875,65723.71875,114250.3203125,146132.515625,108261.6328125,106431.5078125,79822.484375,51019.9375,65932.9765625,71281.828125,48868.83984375,48672.984375,580,"bp",0.91706920887893,1,146132.515625,"p3076",0.9999999999999999,"148:100_150:39"]
[150.004385742714,1418.57465820312,31441.642578125,33283.78125,26265.724609375,42467.15625,33808.4375,49670.94921875,56456.71875,55169.09765625,48846.953125,41267.03125,33694.28125,29384.46875,32230.8046875,27364.068359375,24709.595703125,580,"potential bp",0.92294247758658,null,56456.71875,"p3077",0.935701020588495]
[178.003103546426,594.014857700892,0,0,0,105141.0703125,109982.21875,139857.6875,131470.65625,146038.671875,137016.90625,0,0,0,31305.75,0,0,581,"bp",0.922234447928248,1,146038.671875,"p3078",1.0000000000000002,"178:100"]
[178.147004943135,884.218221028645,144935.3125,141554.609375,109377.2421875,0,0,0,0,0,0,109740.2109375,97476.4921875,115726.4296875,95354.234375,132003.421875,136169.5,582,"bp",0.897494327918917,1,144935.3125,"p3079",1,"178:100"]
[249.132952228986,1136.85666910807,107680.3671875,123504.359375,121019.734375,0,0,0,0,0,0,0,0,0,105317.75,143812.65625,130522.5234375,583,"bp",0.896613444652836,1,143812.65625,"p3080",1,"249:100"]
[161.921767014354,641.294830322265,0,0,0,124019.3828125,125580.078125,114605.5625,128531.3828125,126616.5078125,142087.21875,0,0,0,0,0,0,584,"bp",0.804032855571406,1,142087.21875,"p3081",1,"162:100"]
[156.162696027453,51.2092398325602,141715.109375,121011.4296875,115671.8984375,53908.36328125,126970.921875,122290.7578125,108716.8203125,120085.578125,119249.96875,140670.5625,116502.7421875,118444.234375,97751.5859375,124904.3828125,103639.7734375,585,"bp",0.81377920632755,1,141715.109375,"p3082",1,"156:100"]
[134.109540109954,236.809428623744,0,0,0,28877.28125,40315.83984375,40107.9296875,47556.44140625,36452.69921875,44264.078125,0,0,0,137737.203125,0,0,586,"bp",0.83227547551118,1,137737.203125,"p3083",1.0000000000000002,"134:100"]
[423.355695818457,1421.03399251302,126600.9375,130564.8125,116164.6640625,84589.8359375,91864.046875,87700.609375,110919.6015625,104927.328125,131718.96875,103286.8046875,136481.53125,110633.125,119428.875,127390.921875,100194.3125,587,"bp",0.949501603078144,1,136481.53125,"p3084",0.9999999999999999,"423:100"]
[274.646686222885,897.640999930245,43821.73828125,11662.1611328125,0,0,0,0,0,0,0,79535.7734375,135240.9375,41291.67578125,41380.23046875,0,73597.6796875,588,"bp",0.848725936598106,1,135240.9375,"p3085",1,"275:100"]
[183.91271726371,33.0547773361206,93529.3671875,116205.125,122064.9765625,89096.921875,81943.40625,87248.1953125,126924.96875,115749.71875,129749.2421875,121440.640625,125754.5703125,122562.8359375,85767.8828125,126986.7265625,134548.015625,589,"bp",0.856194438561964,1,134548.015625,"p3086",0.9999999999999998,"184:100"]
[335.194184825079,265.763571602957,0,0,0,23061.298828125,33690.6015625,31026.833984375,42652.03125,34400.75390625,39178.0390625,0,134302.203125,0,0,0,0,590,"bp",0.806771253259791,1,134302.203125,"p3087",1.0000000000000002,"335:100"]
[203.219187794059,789.179268391927,132827.453125,104911.5859375,100462.734375,94996.203125,87316.8984375,102146.8203125,108914.609375,109707.625,112942.1484375,88419.9765625,101731.0703125,96036.0625,102860.4765625,87252.5390625,90259.8359375,591,"bp",0.810028889879967,1,132827.453125,"p3088",0.9999999999999998,"203:100"]
[379.329531869565,1411.77467447916,114338.2578125,132564.046875,120326.890625,62731.5390625,47535.69140625,67352.7734375,96784.6640625,113635.3671875,85717.15625,94172.96875,109374.625,107061.1328125,100979.84375,94917.1015625,94194.890625,592,"bp",0.947654736160649,1,132564.046875,"p3089",1.0000000000000002,"379:100"]
[226.156797618294,269.521615835336,119975.2734375,0,107366.5625,72669.9453125,76331.53125,84687.96875,109584.6953125,100452.125,108439.2421875,129580.1015625,132500.515625,0,90679.3671875,85086.96875,112352.71875,593,"bp",0.947243347353699,1,132500.515625,"p3090",0.9999999999999999,"226:100"]
[172.132473809171,1344.03666178385,99104.3671875,131968.3125,110276.8046875,0,0,0,0,0,0,33528.91015625,28588.240234375,44525.15234375,114311.609375,89731.3828125,132322.71875,594,"bp",0.953737243288414,1,132322.71875,"p3091",1,"172:100"]
[172.132476825891,1338.16997612847,99104.3671875,131968.3125,110276.8046875,0,0,0,0,0,0,49156.66796875,43643.5234375,42873.52734375,85831.5078125,89731.3828125,132322.71875,595,"bp",0.869753693617794,1,132322.71875,"p3092",1,"172:100"]
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[180.075983929731,874.070658365885,19524.232421875,13969.119140625,14018.7109375,0,0,0,0,0,0,36001.7890625,104479.7578125,130746.6640625,11069.4208984375,30149.1640625,42799.58984375,597,"bp",0.918282905695912,1,130746.6640625,"p3094",1.0000000000000002,"180:100"]
[349.318994687802,1402.21133626302,56748.50390625,84834.3671875,112777.2265625,89866.515625,82486,87297.859375,117956.7265625,106243.609375,112066.1328125,107754.5546875,130481.640625,116723.953125,106673.625,100510.671875,91670.453125,598,"bp",0.870460805050077,1,130481.640625,"p3095",1,"349:100"]
[123.079703505564,959.99493001302,96808.2578125,92326.1953125,130098.4453125,11906.0224609375,8836.7978515625,7499.33642578125,30130.529296875,15980.939453125,7924.3935546875,38850.8046875,39375.04296875,21035.1875,93809.640625,90490.6640625,108309.09375,599,"bp",0.847989356962923,1,130098.4453125,"p3096",1,"123:100"]
[481.397577449376,1421.94466145833,61277.17578125,119020.890625,103866.6484375,90534.46875,95026.3359375,91894.0390625,116101.8828125,107995.75,100264.3828125,100982.3671875,110152.0859375,128984.7734375,114627.875,111367.765625,110117.6328125,600,"bp",0.810017543947099,1,128984.7734375,"p3097",1,"481:100"]
[264.104179046103,1146.83832804361,95047.3125,128576.5859375,85828.453125,0,0,0,56827.7265625,12814.4375,4715.8876953125,64804.65234375,84359.515625,67030.3984375,91711.6796875,99971.140625,89186.453125,601,"bp",0.946643548688306,1,128576.5859375,"p3098",1.0000000000000002,"264:100"]
[156.162696621756,33.9712111790974,114911.5546875,109138.7421875,111226.875,53908.36328125,109580.9453125,107243.109375,118839.046875,109059.4609375,101928.5859375,128568.15625,114707.4609375,94151.6640625,91172.4453125,109857.8125,102085.3359375,602,"bp",0.858401591482585,1,128568.15625,"p3099",1.0000000000000002,"156:100"]
[191.880919517396,1406.73599446614,97978.671875,60366.09765625,48354.9765625,24454.0703125,128347.078125,74638.171875,57993.34765625,76153.46875,75522.40625,103192.09375,79111.1640625,47150.34375,57543.64453125,45560.87109375,62565.453125,603,"bp",0.938393777647846,1,128347.078125,"p3100",1,"192:100"]
[239.13509308426,284.934249877929,84014.390625,0,51474.95703125,53028.51171875,71977.046875,69944.328125,79585.5,80896.4296875,88234.21875,0,72445.9140625,0,98192.5546875,126841.359375,83085.078125,604,"bp",0.932137319734756,1,126841.359375,"p3101",0.9999999999999998,"239:100"]
[190.131740129008,905.429565429687,126585.6640625,124768.765625,113189.5390625,0,0,0,0,0,0,94862.1640625,86352.2890625,112277.7890625,74959.015625,100897.859375,102820.65625,605,"bp",0.868578530004405,1,126585.6640625,"p3102",1,"190:100"]
[156.101183974633,816.296260579427,106618.0625,125979.484375,96818.3046875,22091.830078125,24220.423828125,41411.7265625,33033.81640625,35419.0234375,33187.22265625,92329.65625,74015.515625,108714.7265625,121920.953125,111239.2734375,84200.3203125,606,"bp",0.838615084240561,1,125979.484375,"p3103",0.9999999999999998,"156:100"]
[105.061232744929,1395.01567731584,72135.765625,117525.5859375,125602.6328125,0,0,0,0,0,0,5848.89990234375,0,0,65035.53125,84495.125,103716.2734375,607,"bp",0.83798251645645,1,125602.6328125,"p3104",1,"105:100_105:90"]
[105.061235196066,1392.54570661272,87140.53125,105719.7265625,113432.1796875,0,0,0,0,0,0,5848.89990234375,0,0,73499.90625,84495.125,103716.2734375,607,"centroid artefact",0.8577868921938,null,113432.1796875,"p3105",0.9918101552949908]
[251.920916050104,149.029466756184,110392.5078125,119328.296875,115461.484375,122086.8125,107317.96875,124247.5546875,115422.6015625,125558.25,119442.46875,122766.1484375,115386.2265625,109164.265625,97934.640625,114564.40625,117979.46875,608,"bp",0.863940570933766,1,125558.25,"p3106",1.0000000000000002,"252:100"]
[204.147478994427,925.378112792968,107485.4609375,115039.484375,96335.453125,0,0,0,0,0,0,92427.5390625,81317.296875,106133.5,82930.1875,106857.828125,125202.9296875,609,"bp",0.939669753396473,1,125202.9296875,"p3107",1,"204:100"]
[207.110673246295,1208.08307354266,71396.0390625,68408.46875,75566,3349.44946289062,3347.03637695312,3808.34204101562,0,0,3580.41625976562,61375.55078125,91162.28125,123314.25,57999.24609375,62874.91015625,68741.46875,610,"bp",0.875992102792899,1,123314.25,"p3108",1,"207:100"]
[190.120492017769,271.028335571289,0,0,0,80838.96875,78229.0546875,92949.640625,122240.0390625,107335.5234375,109499.7734375,0,0,0,0,0,0,611,"bp",0.918805063047855,1,122240.0390625,"p3109",1,"190:100_207:67_303:49"]
[207.147505604099,270.292500813802,0,0,0,36152.4453125,43177.32421875,45954.265625,64163.67578125,72626.75,81891.9296875,0,0,0,0,0,0,611,"2M+NH3",0.913069566398576,null,81891.9296875,"p3110",0.9749400878937372]
[303.168089916068,271.443716866629,0,0,0,44571.98828125,55787.01171875,46329.28125,51560.5234375,59682.53515625,54937.5546875,0,0,0,46056.296875,0,0,611,"potential bp",0.884241792862581,null,59682.53515625,"p3111",0.8819979858941933]
[844.297277541233,811.477661132812,0,0,0,0,0,0,0,0,0,121171.53125,93865.25,92010.1484375,0,0,0,612,"bp",0.877691051575002,1,121171.53125,"p3112",1,"844:100"]
[135.942544364913,1338.02534179687,93915.5078125,102622.375,120884.75,69503.1796875,67532.0234375,67381.4140625,84614.2265625,90671.0078125,86843.3046875,83700.0078125,99443.953125,108118.953125,81809.234375,103373.8046875,87401.6796875,613,"bp",0.87792114472411,1,120884.75,"p3113",1.0000000000000002,"136:100"]
[163.913218487267,808.57832845052,0,0,0,120458.8515625,113539.171875,106088.078125,87735.9921875,85554.90625,85619.5703125,0,0,0,0,0,0,614,"bp",0.960084373356424,1,120458.8515625,"p3114",0.9999999999999998,"164:100_204:71_142:52_183:52_270:45"]
[203.905741892052,808.368499755859,0,0,0,85720.40625,76577.34375,70643.25,49519.31640625,63533.88671875,64780.92578125,0,0,0,0,0,0,614,"potential bp",0.938485671154069,null,85720.40625,"p3115",0.994611104461429]
[141.931325530369,808.241333007812,0,0,0,48538.63671875,51647.71484375,58777.375,57656.5390625,63078.2109375,57857.3046875,0,0,0,0,0,0,614,"2M+Na",0.911695058175386,null,63078.2109375,"p3116",0.9610933578637779]
[182.957849940245,809.382822672526,0,0,0,62706.99609375,56514.109375,40494.953125,41229.2890625,41788.07421875,52552.1875,0,0,0,0,0,0,614,"potential bp",0.896402624376267,null,62706.99609375,"p3117",0.9856210472329657]
[269.87725375017,810.783335367838,0,0,0,54746.8046875,49241.8984375,45925.828125,40801.73046875,42225.48046875,37178.6171875,0,0,0,0,0,0,614,"potential bp",0.917880783811447,null,54746.8046875,"p3118",0.9983721603118575]
[139.951766953074,3.85862014889717,80665.125,90729.2734375,90630.4375,74562.140625,90926.5234375,89680.7109375,118710.0546875,95300.3359375,87068.3203125,107028.859375,91745.4609375,84983.3828125,68924.1015625,90884.7265625,99943.75,615,"bp",0.878868119222847,1,118710.0546875,"p3119",1,"140:100"]
[151.941158007049,12.8645365079243,48489.02734375,52861.06640625,59694.97265625,65051.42578125,115549.3359375,79426.9375,115662.1484375,68704.828125,54877.90625,100539.8984375,118297.65625,51355.04296875,66674.0234375,56870.0078125,60607.87890625,616,"bp",0.801931649163027,1,118297.65625,"p3120",1,"152:100"]
[228.133702653156,166.95493367513,97328.421875,101196.375,92178.625,68816.4453125,70566.09375,76214.796875,115648.5546875,108045.609375,116746.171875,100644.8671875,93769.4140625,102489.5546875,99834.1640625,94760.4609375,102975.3203125,617,"bp",0.813244889676779,1,116746.171875,"p3121",1.0000000000000002,"228:100"]
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[{"$nulls":3},"S/N threshold:",{"$f":"3","v":3},{"$nulls":3},"6th set:",{"$nulls":4},"RT outside window",3,null,"solv_blank_151210115726",null,451211879.46240234,0,{"$nulls":11},"cRT"]
[{"$nulls":3},"Prefilter (# points):",{"$f":"3","v":3},{"$nulls":3},"7th set:",{"$nulls":7},"solv_blank_151211012928",null,569568244.2197266,0,{"$nulls":11},{"$f":"DB!$G$1","v":"Central"},"Wikipedia",{"$f":"MATCH(AG9,AF10:AF28,0)+INDEX(AH10:AH28,MATCH(AG9,AF10:AF28,0))","v":-3},{"$f":"OFFSET(AH9,MATCH(AG9,AF10:AF28,0),1)","v":"http://en.wikipedia.org/wiki/"}]
[{"$nulls":3},"Prefilter (intensity):",{"$f":"1000","v":1000},{"$nulls":3},"8th set:",{"$nulls":4},"Peak-dependent rejection",null,null,"solv_blank_151211015454",null,541610691.8894043,0,{"$nulls":11},"Map","KEGGpath",{"$f":"MATCH(AG10,AF11:AF28,0)+INDEX(AH11:AH28,MATCH(AG10,AF11:AF28,0))","v":3},{"$f":"OFFSET(AH10,MATCH(AG10,AF11:AF28,0),1)","v":"http://www.genome.jp/dbget-bin/show_pathway?"}]
[{"$nulls":3},"Mzdiff:",{"$f":"0.001","v":1E-3},{"$nulls":3},"9th set:",{"$nulls":4},"Below intensity filter",0.5,null,"solv_blank_151211022023",null,566712371.0302734,0,{"$nulls":11},"DB","KEGGid#",{"$f":"MATCH(AG11,AF12:AF26,0)+INDEX(AH12:AH26,MATCH(AG11,AF12:AF26,0))","v":3},{"$f":"OFFSET(AH11,MATCH(AG11,AF12:AF28,0),1)","v":"http://www.genome.jp/dbget-bin/www_bget?"}]
[{"$nulls":8},"10th set:",{"$nulls":4},"RSD filter",0.4,null,"F1",null,34926582806.39404,579926.0625,{"$nulls":11},"Pathway",null,1,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"mzMatch",{"$nulls":4},"11th set:",{"$nulls":4},"Shoulder/duplicate peak",0.2,null,"F2",null,35604677529.240234,587932.125,{"$nulls":11},"KEGGpath",null,null,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"Mzmatch grouping RT window:",{"$f":"0.5","v":0.5},"min",null,null,"12th set:",{"$nulls":4},"common adducts/fragments/isotopes",0.1,null,"F3",null,38568259481.66504,680210.5,{"$nulls":11},"KEGGid#",null,null,"http://www.genome.jp/dbget-bin/www_bget?"]
[{"$nulls":3},"Mzmatch grouping m/z ppm:",{"$f":"5","v":5},"ppm",null,null,"13th set:",{"$nulls":4},"not more than blank control",0,null,"S1",null,35408189993.69629,692993,{"$nulls":11},"Lmid#",null,null,"http://www.lipidmaps.org/data/LMSDRecord.php?&LMID="]
[{"$nulls":3},"Relative Std Dev (RSD) filter:",{"v":0.8,"d":"0.80"},"GENEROUS",null,null,"14th set:",{"$nulls":7},"S2",null,38391239446.208984,759088.34375,{"$nulls":11},"HMDBID#",null,null,"http://www.hmdb.ca/metabolites/"]
[{"$nulls":3},"Noise filter (codadw):",{"v":0.8,"d":"0.80"},{"$nulls":3},"15th set:",{"$nulls":4},"Confidence modifiers","add",null,"S3",null,38010202950.28125,756882.53125,{"$nulls":11},"MetacycID#",null,null,"http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object="]
[{"$nulls":3},"Intensity filter (LOQ):",1000,{"$nulls":3},"16th set:",{"$nulls":4},"Preferred DB",1,{"$nulls":16},"CAS#",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"Minimum detections #",3,{"$nulls":3},"17th set:",{"$nulls":4},"Related peak (mzMatch)",-2,{"$nulls":16},"CHEBI#",null,null,"http://www.ebi.ac.uk/chebi/searchId.do?chebiId="]
[{"$nulls":3},"RT window for related peaks:",{"$f":"0.1","v":{"v":0.1,"d":"0.10"}},"min",null,null,"18th set:",{"$nulls":4},"Filtering threshold:  (adjust in macro)",5,{"$nulls":16},"METLIN#",null,null,"http://137.131.20.83/metabo_info.php?molid="]
[{"$nulls":8},"19th set:",{"$nulls":22},"InchiKEY",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"IDEOM",{"$nulls":4},"20th set:",{"$nulls":4},"STATISTICS:",{"$nulls":17},"SMILES",null,null,"http://www.chemicalize.org/structure/#!mol="]
[{"$nulls":3},"RT for id of authentic standards:",{"$f":"5","v":{"v":5,"d":"5.0"}},"%",null,null,"21st set:",{"$nulls":22},"Chemspider",null,-17,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"RT for id for calculated RT:",{"$f":"50","v":{"v":50,"d":"50.0"}},"%",null,null,"22nd set:",{"$nulls":4},"Minimum detectable intensity:",1000,{"$nulls":16},"PubChem",null,-18,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"PPM for mass identification:",{"$f":"3","v":{"v":3,"d":"3.0"}},"ppm",null,null,"23rd set:",{"$nulls":4},"Statistical P-value:",0.05,{"$nulls":16},"Google",null,-19,"http://www.google.com/search?q="]
[{"$nulls":3},"Ignore related peaks before RT:",{"v":0,"d":"0.0"},"min",null,null,"24th set:",{"$nulls":4},"Study design:","Unpaired",{"$nulls":16},"Wikipedia",null,-20,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"RT window for complex adducts:",{"$f":"0.5","v":{"v":0.5,"d":"0.50"}},"min",null,null,"25th set:",{"$nulls":22},"BioCyc",null,-21,"http://biocyc.org/substring-search?object="]
[{"$nulls":3},"RT window for Duplicatepeaks:",{"$f":"1","v":{"v":1,"d":"1.00"}},"min",null,null,"26th set:",{"$nulls":22},"KEGG",null,-22,"http://www.genome.jp/dbget-bin/www_bfind_sub?dbkey=compound&keywords="]
[{"$nulls":3},"RT window for Shoulderpeaks:",{"$f":"2","v":{"v":2,"d":"2.0"}},"min",null,null,"27th set:",{"$nulls":22},"ColumnG","Chemspider",null,{"$f":"VLOOKUP($AG$29,$AF$23:$AI$28,4,FALSE)","v":"http://www.chemspider.com/Search.aspx?q="}]
[{"$nulls":3},"Intensity ratio for Shoulderpeaks:",{"$f":"5","v":5},"to 1",null,null,"28th set:",{"$nulls":22},"Pathos Server:",null,null,"http://motif.gla.ac.uk/Pathos/index.html "]
[{"$nulls":3},"Intensity limit Duplicatepeaks:",1,"%",null,null,"29th set:",{"$nulls":4},"STUDY NAME",{"$nulls":17},"MetexploreServer:",null,null,"http://metexplore.toulouse.inra.fr/metexploreJoomla/metexplore/mapCompoundsById.php"]
[{"$nulls":3},"r2 limit for duplicatepeaks",0.99,{"$nulls":3},"30th set:",{"$nulls":22},"Metaboanalyst:",null,null,"http://www.metaboanalyst.ca/MetaboAnalyst/faces/UploadView.jsp"]
[{"$nulls":3},"Preferred DB:","Central","map",null,null,"samplesum",{"$f":"IFERROR(INDEX(K3:K32,MATCH(MAX(L3:L32),L3:L32,0))+MAX(L3:L32),0)","v":15},{"$nulls":3},"Enter study name here...",{"$nulls":17},"iPath Server:",null,null,"http://pathways.embl.de/iPath2.cgi#"]
[{"$nulls":8},"groupcount",{"$f":"COUNTIF($K$3:$K$32,\">0\")","v":4},{"$nulls":21},"GOLM search:",null,null,"http://gmd.mpimp-golm.mpg.de/analysisinput.aspx?autoStart=true&AlkaneRetentionIndexGcColumnComposition=none&spectrum="]
[{"$nulls":3},"Search Adducts:",{"$nulls":4},"realgroups",{"$f":"COUNTIF($K$3:$K$32,\">0\")-IF(IFERROR(VLOOKUP(\"Blank\",$H$3:$K$32,4,FALSE),0)>0,1,0)-COUNTIF($H$3:$H$32,\"QC\")-COUNTIF($H$3:$H$32,\"Standards\")-COUNTIF($H$3:$H$32,\"Exclude\")","v":3}]
[{"$nulls":3},"Double-charge","-","-",{"$nulls":7},"MS mode:","Mass Resolution:"]
[{"$nulls":3},"-","-","-"]
[{"$nulls":3},"User-defined adduct mass:",{"$nulls":9},"LCMS (ESI)","High"]
[{"$nulls":6},12]
[{"$nulls":3},"Program Locations:"]
[{"$nulls":3},"R:","C:\\R\\R-2.15.0\\bin\\x64\\Rgui.exe"]
[{"$nulls":3},"Xcalibur:","C:\\Xcalibur\\system\\programs\\QualBrowser.exe"]
[{"$nulls":3},"Converter:","C:\\Pwiz\\msconvert.exe"]
[{"$nulls":3},"Computer speed/cores:","fast",12]
[{"$nulls":3},"RAM available:",16000,"Mb"]
[{"$nulls":3},"Java Heap Size",4000,"Mb"]
[null,"Quick Links",null,"HELP for this Template/Macro:  (full documentation  at http://mzmatch.sourceforge.net/ideom.html)"]
[{"$nulls":3},"General Instructions"]
[null,"R download",null,"1. Download & Install R and Msconvert (proteowizard) first. Links are below/left. (ensure these programs are in folders that don't contain spaces in their name (e.g. avoid 'Program Files') "]
[null,"msconvert download",null,"2. Enable Macro's in Excel (click the bar at the top of the screen, or go into 'Excel Options'>'Trust Centre'>'Trust Centre Settings'>'Macro Settings')"]
[{"$nulls":3},"3. Install R packages (click the button to the left)"]
[{"$nulls":3},"4. To process data: follow processing steps a-d (by clicking the macro buttons above) to produce the mzMatch peakml and txt files, then follow steps 1-9 to complete Ideom processing. Further analysis can be done on the 'Identification', 'Comparison' and 'allBasePeaks' sheets."]
[null,"processing steps",null,"5. Ideom doesn't create new files for each Ideom macro. Good idea to  \"Save As\" before running each macro. (Excel Binary format is the most efficient format)"]
[{"$nulls":3},"mzMatch.R help"]
[null,"www.r-project.org/",null,"1. Ensure that you have R statistical software installed (http://www.r-project.org/)"]
[{"$nulls":3},"2. The location of Rgui.exe on your computer needs to be assigned, and is stored in cell E41 (if no location is entered you will be prompted to select the Rgui.exe file)"]
[{"$nulls":3},"3. The following packages need to be installed in R: xcms, rJava, XML, mzmatch.R, caTools, bitops, rCDK"]
[null,"mzmatch help",null,"4. Further help and documentation for mzMatch.R available at (http://sourceforge.net/projects/mzmatch/)"]
[null,"XCMS help",null,"5. Further help and documentation for XCMS available at (http://metlin.scripps.edu/xcms/)"]
[{"$nulls":3},"6. Some xcms and mzmatch.r functions are very slow and memory intensive. An option exists to save scripts to run these processes on an external (Linux) machine. "]
[{"$nulls":3},"IDEOM DOCUMENTATION"]
[{"$nulls":3},"a) Manually sort files into folders according to study group"]
[{"$nulls":3},"Please use Windows Explorer ('My Computer') to create folders for each group of replicates in your study (eg. WT, RES, KO, BLANK, QC, etc), and move relevant raw files into these folders"]
[{"$nulls":3},"** If using ReAdW to convert, you will need to sort out the mzXML files again after step B in order to keep positive and negative mode files separate"]
[{"$nulls":3},"** You may skip this step and process all files without grouping, but if you want mzmatch to group and/or run RSDfilter you will need to put the peakml files into these folders before running step (d)"]
[{"$nulls":3},"** Avoid spaces in folders and filenames... R will make a mess of them - good idea to re-name any folders that have spaces in the name"]
[{"$nulls":3},"b) Convert RAW to mzXML files and split polarity"]
[{"$nulls":3},"This uses msconvert or ReAdW (through R) to convert thermo .raw files to the .mzXML format - msconvert is preferred"]
[null,"ReAdW download",null,"The location of either msconvert.exe or ReAdW.exe on your computer needs to be assigned, and is stored in cell E43"]
[null,"zlib1.dll download",null,"**msconvert.exe needs to be in the same folder as the Pwiz dll files (keep all Pwiz files together). ReAdW requires zlib1.dll to be on your windows directory to work correctly"]
[{"$nulls":3},"The split polarity option for ReAdW uses the mzMatch split function to separate Exactive files that contain both positive and negative polarity. See mzmatch help for further information"]
[{"$nulls":3},"TIC CHECKER: This additional script in R is not essential, but lets you check signal reproducibility of the mzXML files. (Provided by Gavin Blackburn)"]
[{"$nulls":3},"c) Run XCMS to pick peaks and convert to peakML files"]
[{"$nulls":3},"This uses the Centwave function in xcms (through R) to pick peaks, then converts each individual file to peakml format"]
[{"$nulls":3},"Settings for the centwave function can be changed in cells E4-E11 if required - for documentation see xcms help"]
[{"$nulls":3},"Ensure that you set the polarity (cell E2) before running this function"]
[{"$nulls":3},"To process negative files that were converted with ReAdW you need to use the 'mzData alternate' method (cell E4), which first converts mzXML to mzData format before processing. This method is much more memory intensive and if you have more than 20 files you may need to process it in parts, or transfer to a linux server for processing."]
[{"$nulls":3},"d) Run MZmatch to combine data and annotate related peaks"]
[{"$nulls":3},"This uses mzMatch to group individual peakml files, run RSD filter (if requested), noise (Codadw) filter, intensity filter, minimumdetections filter, Gapfiller and annotate related peaks. Common contaminants are also annotated using the mzmatch contaminants database."]
[{"$nulls":3},"Settings can be changed in cells E14-E20, and E25 if required, additional settings can be altered by saving the script and running it externally - for documentation see mzmatch help"]
[{"$nulls":3},"You might need to change RSD filter (E16) if you have messy data, or Minimum Detections # (E19) if you have less than 3 replicates. "]
[{"$nulls":3},"**Gapfiller requires mzXML files to be in the same location as when they were converted to peakml files (step c), therefore it is a good idea to run steps (c) and (d) together (on the same machine) by using the 'COMBINED' button"]
[{"$nulls":3},"**Gapfiller is very memory intensive. If the process crashes at this step try closing the R session, and continuing the script manually from the gapfiller stage. If this doesn't work then tighten the filters (RSD, mindetections) to make smaller peakml files. OR run it on a machine with more RAM. "]
[{"$nulls":3},"GET CHROMATOGRAMS: If you wish to extract all chromatograms into image files run the GetAllChromatogramPics macro"]
[{"$nulls":3},"1. Import MZmatch data and enter grouping info "]
[{"$nulls":3},"Use this function to import data from the mzMatchoutput.txt file produced by mzMatch. If you have already entered data manually, or by the 'import example data' or 'import Mzmine data' buttons, you may press cancel at the import file screen to skip this step."]
[{"$nulls":3},"The second part of this function asks the user to enter grouping information. 'autofill' can be used if the prefix of the sample names refers to the grouping, otherwise manually select groups using the 'add' buttons. "]
[{"$nulls":3},"Set-Type needs to be selected for each group using the drop-down lists: always set one group as 'Treatment' and another as 'Control' to allow comparisons"]
[null,"Group Information",null,"If you have more than 10 groups please manually enter remaining information into columns H-L on the settings page (Column position is the position of the first column in that group relative to column C - i.e. The sum of all previous samples)"]
[null,"Internal Standards",null,"The third part of this function plots average sample intensities to allow a quick check of whether the data is consistent. Internal (external) standards will also be plotted if you have entered them in U2-AD2 of the settings sheet"]
[null,"Normalisation data",null,"The fourth part gives the option of normalising the data either by TIC, median, or user-defined values (column R on settings sheet). Normalisation is not routinely recommended for LCMS data."]
[{"$nulls":3},"** mzMatch output data needs to have replicates in adjacent columns. Please adjust this (by changing column order in the txt file) prior to import. This should automatically happen if your samples are labelled cleverly, and/or you used the mzMatch grouping function"]
[{"$nulls":3},"2. Update DB with Retention Times"]
[{"$nulls":3},"This function enters standard retention times into the database (DB sheet), and (optional) enters predicted retention times for other metabolites."]
[null,"Targeted sheet",null,"A list of retention times from authentic standards is required (create this list either using the Targeted Sheet, or externally using Toxid, Xcalibur or similar)"]
[{"$nulls":3},"The list of standard RTs may be either imported from any excel readable file, or entered directly into columns A and B on the 'RTcalculator' sheet"]
[{"$nulls":3},"When importing .csv files of retention times: \"_\" in metabolite names will be replaced with \",\""]
[{"$nulls":3}," All authentic standards (column A) must have names that exactly match those in the DB sheet."]
[{"$nulls":3},"RT calculator uses phys-chem properties in the DB sheet to predict retention times based on a multiple linear regression model with the authentic standards."]
[null,"Rtcalculator Sheet",null,"Rtcalculator sheet: The column dead volume (mins) can be entered in cell O9. Other data in columns N-U sheet show the accuracy of the current RT prediction model. "]
[{"$nulls":3},"Rtcalculator sheet: The mass range for application of the prediction model is defined in cells O10 and Q10. The model is accurate for the Formic Acid:ZIC-HILIC method from MW 70-400"]
[{"$nulls":3},"Rtcalculator sheet: Columns W:X allow standard retention times to be uploaded to the database without being included in the prediction model. (eg. For large metabolites outside the validated mass range)"]
[{"$nulls":3},"Rtcalculator sheet: Columns Z:AI allow predicted retention times to be uploaded to the database based on class properties, according to specific annotations in the DB sheet"]
[{"$nulls":3},"Rtcalculator sheet: Headers E1:J1 can be adjusted to other phys-chem properties (from drop-down menus) if you wish to attempt to apply RT prediction to different chromatography"]
[{"$nulls":3},"If you don't run this function then Metabolite Identification will only be based on exact mass (not retention time) - hence you will get a lot more false-identifications"]
[{"$nulls":3},"3. Run Identification Macro  "]
[null,"Ideom Settings",null,"Before running this macro check all settings in cells E16:E33.     Note: Settings for RSDfilter, intensity filter, minimum detections and related peaks window (under mzMatch settings, cells E16:E20) are also used in Ideom functions "]
[{"$nulls":3},"RT and mass windows (E23:E25) may need to be changed depending on the quality of your data"]
[{"$nulls":3},"Preferred DB (E33) should be chosen from the dropdown list. 'Central' refers to central pathways in KEGG (Cofactors and vitamins, amino acid, nucleotide, carbohydrate, lipid and energy metabolism)"]
[{"$nulls":3},"User-defined 'preferred database' annotations may be appended to the end of the DB sheet (column BH)"]
[null,"Search adducts settings",null,"Additional adducts can be searched by selecting them in cells D36:F38. (mzMatch has already corrected the data for 1 proton)"]
[{"$nulls":3},"This Macro runs most of the Ideom functions to clean up your data and identify peaks, most data is recorded in the 'allpeaks' sheet. Functions applied to each peak include: "]
[{"$nulls":3},"*SIG: If a peak is present for every sample in a group and each peak is greater than every peak in the blanks, then the metabolite detection is considered significant and that group name is appended to the 'sig' column (L)"]
[{"$nulls":3},"*SIG: Peaks that are not significant in any group are assigned the lowest confidence (0)"]
["Common Related Peaks table",null,null,"*COMMON related peaks: peaks within the 'related peaks' RT window that are related to a larger peak by a mass difference (and relative intensity) in the Common Related Peaks table (Fragments sheet, columns H:M). mzMatch annotations are also checked for common related peaks."]
[{"$nulls":3},"*COMMON related peaks: These are annotated in the 'addfrag' column (P) with names starting with \"x\", and given low confidence (0.1)"]
[{"$nulls":3},"*DUPLICATES: Duplicate masses (within ppm error in settings E25) are determined by the duplicate or shoulder peak conditions in the settings (E28:E30), or if the intensity is less than 1% of the biggest peak with that mass or if the peaks intensities correlate (r>0.95) with a more intense metabolite with that same formula"]
[{"$nulls":3},"*RSD filter: If any group has RSD (relative standard deviation) larger than this setting, the metabolite is considered unreliable and given low confidence (0.4) . NB: If you have one unreliable sample group consider 'exclude' for this process to avoid losing all metabolites. Groups with mean intensity below the LOQ are excluded from this test (as they often have higher RSD). "]
[{"$nulls":3},"*RSD filter: The maximum RSD is entered in column T, and the RSD for the QCs is entered in column S. If no QC's are assigned then the RSD for the 'Treatment' group is entered in column S. "]
[{"$nulls":3},"*INTENSITY filter: The maximum intensity for all included samples is entered in column U. If this is less than the Intensity filter (LOQ) then a low confidence is given (0.5)"]
[{"$nulls":3},"*FORMULA ASSIGNMENT: based on the closest match to the database (within mass window) - if 2 matches within specified mass window the mass error for the furthest formula is noted in 'altppm' column"]
[{"$nulls":3},"*OTHER ADDUCTS: All Basepeaks (see mzmatch) are checked for other 'search adducts' - If formula has already been assigned, the mass error for the adduct is noted in 'altppm' column"]
[{"$nulls":3},"*METABOLITE IDENTIFICATION: for all formulae based on (a) standard retention time (if present) (b) predicted retention time (if present)"]
[{"$nulls":3},"*ISOMERS: If metabolite assignment remains ambigous, the first matching metabolite in the DB is assigned. NOTE: DB has been sorted to give preference to your 'preferred DB', then to 'central' metabolites, then to metabolites present in more source databases, then to lowest metabolite ID number in source databases"]
["Fragments and Related Peaks tables",null,null,"*FRAGMENTS: Known fragments of specific metabolites are removed (according to the table in \"Fragments\" sheet columns Q:U)"]
[{"$nulls":3},"*OTHER RELATED PEAKS: Related peaks determined by mzMatch are annotated in the 'addfrag' column (P) according to possible mass differences in the \"Fragments\" sheet (columns A:C)"]
["Confidence assignment table",null,null,"*CONFIDENCE: Based on retention time error, or annotation as 'Xenobiotic' in 'Map' column of DB sheet. Confidence is modified by whether the metabolite is in the 'preferred' database, and mzMatch annotation as either 'base' or 'related' peak. "]
[{"$nulls":3},"*FILTERING: All metabolites with confidence 5 or greater are copied to the 'identification' sheet, those below 5 are copied to the 'rejected' sheet"]
[{"$nulls":3},"*DUPLICATES: If duplicates remain with the same Identification, the identity of the smaller peak is changed to the next most likely metabolite that satisfies the retention-time window"]
[{"$nulls":3},"*ADDITIONAL CALCULATIONS: detailed information is entered into columns A:AA for each metabolite. Described below."]
[{"$nulls":3},"4. Manually move any false rejections from 'Rejected' list to 'Identification' list (optional)"]
[{"$nulls":3},"Only required for a thorough analysis: Metabolites that may have been wrongly rejected should appear near the top of the 'rejected' sheet. If you believe a rejected metabolite is real, click the 'Confidence' column to see if that metabolite is already in your identification sheet."]
[{"$nulls":3},"Wrongly rejected metabolites can be moved to the 'Identification' sheet by using the 'Retrieve Row' function"]
[{"$nulls":3},"5. Recalibrate mass (ppm)"]
[{"$nulls":3},"This macro can started from either this settings sheet, or from the button in the 'identification' sheet"]
[{"$nulls":3},"It will plot the relationship between mass and mass accuracy (ppm error) for all 'identified' metabolites, with standards in red, and fit a 5th order polynomial function. (this should allow for the calibration errors observed on Thermo Orbitrap)"]
[{"$nulls":3},"If the polynomial function appears to fit your data, agree to re-calibrate masses. If the curve is not a good fit, but you see a trend, consider manual re-calibration efforts."]
[{"$nulls":3},"After calibration, check the new plot of mass errors, and set a new ppm window to remove outliers (false-identifications). In some cases it is worth checking the rejected peaks (bottom of 'rejected' list) for alternative identifications by clicking the 'altppm' column"]
[{"$nulls":3},"6. Manually check related peaks and isomers (optional)"]
[{"$nulls":3},"For thorough analysis, check all the information supplied for each peak in the 'identification' sheet."]
[{"$nulls":3},"Click the 'colour macro' to make viewing of data easier"]
[null,"Hyperlinks Table",null,"Click the 'Hyperlinks' macro to allow links to metabolite websites. Click again to turn off hyperlinks if it slows your computer too much. Hyperlink websites can be edited in the hyperlinks table in columns AF:AI on the settings sheet"]
[{"$nulls":3},"Isomers: Sort by the Formula column and remove duplicates that are due to bad chromatography. (click in the RT column for quicklink to Xcalibur)"]
[{"$nulls":3},"Related Peaks: 'Sort By Relation ID' and look in columns M:P for ESI artefacts that were not filtered by the common adducts search (e.g. Metabolite-specific fragments). Click in the BP column to see all co-eluting peaks."]
[{"$nulls":3},"Also look at 'C isotope error' (column Q) to see if the main isotope doesn't match the formula, Related Peaks (column R) to see if all the fragments and isotopes are possible, and 'adduct' (column Y) to check whether other adducts (2+ or Na) are likely. (the 'charge' column at the end may help this, but is not absolute)"]
[{"$nulls":3},"*Use the 'Remove row' button to easily transfer metabolites from the 'identification' sheet to the 'rejected' sheet"]
[{"$nulls":3},"*To speed up viewing data you may set Excel's calculation to 'manual' (Formulas >> Calculation Options) - but be aware that you need to manually calculate if you make any changes. Some macros will automatically return calculation to 'Automatic' (Formulas >> Calculation Options)"]
[{"$nulls":3},"*You may wish to skip this step initially, and return later to double-check specific metabolites of interest"]
[{"$nulls":3},"7. Combine Pos and Neg modes (optional)"]
[{"$nulls":3},"If you have data from the Exactive in switching polarity mode, each polarity must be processed separately up to this point."]
[{"$nulls":3},"If a metabolite gives peaks in both polarities (same formula and RT within 'duplicatepeaks' window setting), the one with the highest maximum intensity is chosen. "]
[{"$nulls":3},"8. Compare all sets"]
[{"$nulls":3},"This macro takes the data from the 'identification' sheet, and summarises it in the 'Comparison' sheet"]
[{"$nulls":3},"It also makes the metabolite names in the 'identification' sheet dependant on the name in the 'comparison' sheet. So if you select a different name for a peak in the 'comparison' sheet, it will be reflected in the 'identification' sheet (but not vise-versa). "]
[{"$nulls":3},"Relative Intensities are expressed relative to the 'control' group"]
[{"$nulls":3},"P values are for unpaired t-test against 'control' group. Mean peak intensities, standard deviations, Relative Standards Deviations (RSD) and Fisher ratios are also given "]
[{"$nulls":3},"The correlation column gives a rank order that can enable sorting by intensity correlation relative to all other metabolites"]
[{"$nulls":3},"Correlation Sort allows you to sort the list by intensity correlation to a specified metabolite"]
[{"$nulls":3},"Columns G and H can be changed to any variable in the DB sheet"]
[{"$nulls":3},"Column I can be changed to any variable in the 'Identification' or 'alldata' sheet"]
[{"$nulls":3},"Double-Clicking in column E (name) gives an intensity plot (with standard deviations) for that metabolite"]
[{"$nulls":3},"Double-Clicking in column D (Isomers) gives information about the isomers in the database"]
[{"$nulls":3},"Double-Clicking in column F (confidence) gives information from the 'identification' sheet"]
[{"$nulls":3},"Double-Clicking in column I allows you to plot individual sample intensities"]
[{"$nulls":3},"*To speed up viewing data you may set Excel's calculation to 'manual' (Formulas >> Calculation Options) - but be aware that you need to manually calculate if you make any changes. Some macros will automatically return calculation to 'Automatic' (Formulas >> Calculation Options)"]
[{"$nulls":3},"9. Assign BasePeaks"]
[{"$nulls":3},"This macro looks at your current 'Identification' and 'Rejected' sheets to update the information in the 'allBasePeaks' sheet to reflect any changes since the initial identification step, and annotates any 'related peaks' if the 'basepeak' itself could not be identified."]
[{"$nulls":3},"You may wish to use the allBasePeaks sheet for untargeted statistical analysis. "]
[{"$nulls":3},"OTHER TOOLS"]
[{"$nulls":3},"Trim File Size: Deletes all non-essential data and removes non-essential formulas. Only use this if you are having trouble emailing your results to a collaborator"]
[{"$nulls":3},"Annotate DB: This allows you to easily add annotations to the database from another excel-readable file. Metabolite matching can be based on any column in the DB, but note that matches must be exact."]
[{"$nulls":3},"Annotate DB: You could also use this function to compare results from different files (basically it is a lookup/matching function between two files). "]
[{"$nulls":3},"SET TYPES:"]
[{"$nulls":3},"Type","RSD filter","Mindetections","Groups (blankfilter)","Maxintensity","IntensityComparison","DataExports","comment"]
[{"$nulls":3},"Blank","N","N","N","N","N","N"]
[{"$nulls":3},"Control",{"$nulls":6},"Base for Intensity comparisons"]
[{"$nulls":3},"Treatment",{"$nulls":6},"Initial 2-sample intensity comparison, and QC:RSD if no QC present"]
[{"$nulls":3},"Sample"]
[{"$nulls":3},"QC",null,"N","N","N","N","N"]
[{"$nulls":3},"Standards","N","N","N","N","N","N"]
[{"$nulls":3},"Exclude","N","N","N","N","N","N","data is kept in the matrix on all sheets"]
[{"$nulls":3},"KNOWN BUGS:"]
[{"$nulls":3},"The Excel 'sort' function may malfunction on the identification page, use the orange 'sort' button on the appropriate page instead."]
[{"$nulls":3},"NOTES:"]
[{"$nulls":3},"Isotope search macro looks within RT window for related peaks"]
[{"$nulls":3},"Isotope search result is the ratio of the isotope peak to the unlabelled peak. "]
[{"$nulls":3},"Mzmine input format requires column A = m/z, column B = RT (mins), peak areas in any other set of adjacent columns (macro looks for a heading with the suffix \"peak area\")"]
[{"$nulls":3},"Other input format (eg. from MetAlign or other pre-processor) can be manually entered onto the MZmatch sheet in the following format: column A = corrected mass (i.e. m/z - 1.007276), column B = RT (secs), peak intensities in adjacent columns starting from column C, other data may be included in columns to the right."]
[{"$nulls":3},"Description of columns in Identification, Rejected, Alldata and allBasepeaks sheets"]
[{"$nulls":3},"•A: Neutral exact mass (from mzMatch)"]
[{"$nulls":3},"•B: Retention Time (from mzMatch) in minutes"]
[{"$nulls":3},"•C: Formula from DB with closest match to mass (if within ppm window) (NB: Green background means there is a larger isomeric peak identified in this dataset. Yellow means >10-fold larger, orange >100-fold, Red >1000-fold)"]
[{"$nulls":3},"•D: Number of isomers in DB with this exact formula"]
[{"$nulls":3},"•E: Metabolite name: best match from DB for this mass and RT (bold type if there is a standard RT for this metabolite in the DB)"]
[{"$nulls":3},"•F: Confidence level (arbitrary out of 10) according to parameters on ‘settings’ sheet"]
[{"$nulls":3},"•G: Records whether the metabolite is in a ‘preferred database’ (from DB)"]
[{"$nulls":3},"•H: Map: the general area of metabolism for this metabolite (usually from KEGG)"]
[{"$nulls":3},"      NOTE: columns G & H can be changed by choosing a different header in cell G1 or H1"]
[{"$nulls":3},"•I:  Mass error (in ppm) from nearest match in DB"]
[{"$nulls":3},"•J: RT error relative to authentic standard (name is bold) or predicted RT as % of RT (NB: where no predicted RT exists in database the cell is coloured red)"]
[{"$nulls":3},"•K: altppm: mass error for the next closest mass in the DB (if within ppm window) - if font is red it is a double-charged match, if background is coloured it is an adduct match - see settings D36:F38 for adduct colours "]
[{"$nulls":3},"•L: Groups: records which sample groups have significant peaks detected for this metabolite (peaks > blanks,  and RSD < RSDfilter)"]
[{"$nulls":3},"•M: BP: Basepeak (if identified) for that peak (from mzMatch: largest co-eluting peak with correlated peak shape and intensity trend across samples) NB: this doesn't update when other identifications are changed to a different isomer."]
[{"$nulls":3},"•N: Mzdiff: mass difference between this peak and the basepeak "]
[{"$nulls":3},"•O: relation.ship: relationship to the basepeak (according to mzMatch)"]
[{"$nulls":3},"•P: addfrag: common adduct, isotope, fragment or neutral-loss: based on filters and formulas the 'Fragments' sheet. Possible complex adducts of larger co-eluting peaks (in duplicatepeaks window) are also annotated here. Care: a 'complex adduct' may sometimes be the parent of two larger fragment ions! "]
[{"$nulls":3},"•Q: % error of detected C13-isotope intensity from the theoretical C13-isotope intensity (note: this relies on filtered peaks, and does not go back to the raw data)"]
[{"$nulls":3},"•R: Related Peaks: A list of common related peaks (isotopes, multi-charged, adducts, fragments) that the macro has detected for this metabolite."]
[{"$nulls":3},"•S: RSD (Relative Standard Deviation) for QC samples (or for Treatment group if no QC is assigned)"]
[{"$nulls":3},"•T: Maximum RSD for all included sample groups"]
[{"$nulls":3},"•U: Maximum intensity from all included samples"]
[{"$nulls":3},"•V: Relation.id (from mzMatch)"]
[{"$nulls":3},"•W: Peak Intensity ratio for mean of ‘treatment’ group vs mean of ‘control’ group"]
[{"$nulls":3},"•X: P-value for unpaired T-test between  ‘treatments’ and ‘controls’"]
[{"$nulls":3},"•Y: Adduct of formula match to mass (ie H, Na, double-charge, etc)"]
[{"$nulls":3},"•Z: Polarity (In combined files the first-named polarity is that with the biggest peak. All sample intensities in combined file are taken from the polarity with the biggest peak for each metabolite)"]
[{"$nulls":3},"•AA: Number of detected peaks in included groups"]
[{"$nulls":3},"Description of columns in Comparison sheet"]
[{"$nulls":3},"•A: Neutral exact mass (from mzMatch)"]
[{"$nulls":3},"•B: Retention Time (from mzMatch) in minutes"]
[{"$nulls":3},"•C: Formula from DB with closest match to mass (if within ppm window) (NB: Green background means there is a larger isomeric peak identified in this dataset. Yellow means >10-fold larger, orange >100-fold, Red >1000-fold)"]
[{"$nulls":3},"•D: Number of isomers in DB with this exact formula"]
[{"$nulls":3},"•E: Metabolite name: best match from DB for this mass and RT (bold type if there is a standard RT for this metabolite in the DB)"]
[{"$nulls":3},"•F: Confidence level (arbitrary out of 10) according to parameters on ‘settings’ sheet"]
[{"$nulls":3},"•G: Map: the general area of metabolism for this metabolite (usually from KEGG)"]
[{"$nulls":3},"•H: Pathway: list of biochemical pathways for this metabolite (usually from KEGG)"]
[{"$nulls":3},"•I: Groups: records which sample groups have significant peaks detected for this metabolite (peaks > blanks,  and RSD < RSDfilter)"]
[{"$nulls":3},"      NOTE: columns G,H & I can be changed by choosing a different header in cell G1, H1 or I1"]
[{"$nulls":3},"•J-#: Mean intensity of each included group relative to the 'control' group (as set when the 'Comparison' macro was run). Significant (ttest) values are in bold. "]
[{"$nulls":3},"•NEXT #: P-values for unpaired t-test between each included group and the control"]
[{"$nulls":3},"•NEXT #: Mean Intensity for each included group"]
[{"$nulls":3},"•NEXT #: Standard deviation for each included group"]
[{"$nulls":3},"•NEXT #: Relative Standard deviation for each included group"]
[{"$nulls":3},"•NEXT #: Fisher ratio for each included group, relative to the control group"]
[{"$nulls":3},"•LAST: Correlation order: Sort by this column to sort by correlation of intensity trends across the sample groups"]
[{"$nulls":3},"•ADDITIONAL: Additional columns are added every time you sort by correlation of intensity trends relative to a specific metabolite"]
[{"$nulls":3},"Shortcuts by double-clicking in columns of Identification sheet"]
[{"$nulls":3},"•Column A: (Mass) Plots the mass spectrum for all co-eluting peaks. Red peaks are RelatedPeaks (from mzMatch). Hover mouse over lines to get annotation information."]
[{"$nulls":3},"•Column B: (Retention Time) Quick link to look at EIC for a specific RAW file in Xcalibur, or to produce EIC(s) of this mass from a peakml file "]
[{"$nulls":3},"•Column C: (Formula) Checks all possible adducts for formulas, then gives option to copy a mass for you to paste into either Xcalibur or Chemspider search engine, or run a process in R to find possible chemical formulae. "]
[{"$nulls":3},"•Column D: (Isomers) Shows a list of Isomers in DB with this exact formula, also shows % Retention time error, databases and pathways (from DB)"]
[{"$nulls":3},"•Column E: (name) Single-Click gives a dropdown list enables you to select any isomer from the DB with the selected formula (data in columns F:J will change depending on this selection)"]
[{"$nulls":3},"•Column E: (name) Plots a graph of intensities for each sample"]
[null,"ColumnG Hyperlink",null,"•Column G: (PreferredDB) - if Hyperlinks activated - searches chemspider for the metabolite name (search engine can be changed in the hyperlinks table, eg Pubchem or Google)"]
[null,"Hyperlinks Table",null,"•Column H: (DB) - if Hyperlinks activated - searches KEGG for the KEGG ID# (search engine can be changed in the hyperlinks table, eg Metacyc or Lipidmaps)"]
[{"$nulls":3},"•Column J: (RT%err) Shows a list of Isomers in DB with this exact formula, also shows % Retention time error, databases and pathways (same as Column D)"]
[{"$nulls":3},"•Column K: (altPPM) Shows information about metabolites with the alternate formula that gives this ppm error"]
[{"$nulls":3},"•Column W: (TvsCTRL) Plots a graph of intensities for each sample on a log scale"]
[{"$nulls":3},"Shortcuts by clicking in columns of Rejected sheet"]
[{"$nulls":3},"Most columns are the same as Identification Sheet (see above)"]
[{"$nulls":3},"•Column F: (Confidence) Looks to see if this metabolite has been detected in the 'Identification' Sheet. If present the retention time of each peak is shown. "]
[{"$nulls":3},"Shortcuts by clicking in columns of allBasepeaks sheet"]
[{"$nulls":3},"Most columns are the same as Identification Sheet (see above)"]
[{"$nulls":3},"Shortcuts by clicking in columns of Comparison sheet"]
[{"$nulls":3},"•Columns A to E: (Retention Time & Isomers) same as Identification Sheet (see above)"]
[{"$nulls":3},"•Column F: (Confidence) Gives all the information about this metabolite from the 'Identification' sheet."]
[null,"ColumnG Hyperlink",null,"•Column G: (Map) - if Hyperlinks activated - searches for metabolite in chemspider (search engine can be changed in the hyperlinks table, eg Pubchem or Google)"]
[null,"Hyperlinks Table",null,"•Column H: (Pathway) - if Hyperlinks activated - searches for metabolite in online databases according to the column heading (as specified in the hyperlinks table)"]
[{"$nulls":3},"•Column I: (Groups) Gives a plot of individual sample intensities.  "]
[{"$nulls":3},"FAQ"]
[{"$nulls":3},"POLARITY"]
[{"$nulls":3},"The polarity is automatically corrected by mzMatch.R during the peak picking process, and all masses that appear in the Template are corrected neutral masses. The polarity setting is  useful for combining positive and negative mode data, and for the quicklink to Xcalibur qualbrowser EICs. (i.e. whether to add or subtract a proton to get from neutral mass back to m/z). "]
[{"$nulls":3},"Note: Due to the automatic polarity correction by mzMatch, the masses of cations in the database have been corrected by one proton. (eg. The mass of choline in the DB is 103, rather than actual mass of 104). "]
[{"$nulls":3},"Why is it SLOW, can it run FASTER?"]
[{"$nulls":3},"R:"]
[{"$nulls":3},"The peak-picking process in XCMS is quite slow, this can be left to run overnight if you have many samples. The speed of mzmatch.R functions and Excel macros will depend on the number of samples, number of detected peaks, and your computer speed.  Speed can be improved by applying tighter filters earlier in the process (eg. Peak picking parameters, RSD filter, detections filter and Intensity filter), however this may cause loss of some peaks of interest. "]
[{"$nulls":3},"Excel:"]
[{"$nulls":3},"Visualisation of results in Excel can be slow if there are many active formulas. Try turning automatic calculation off (in Excel >> Formulas >> Calculation Options >> Manual), or de-activating Hyperlinks by hitting the orange button on 'Identification' and 'Comparison' sheets. Alternatively you could remove formulas from the 'Rejected' sheet by selecting all cells and using Copy, Paste Values.  "]
[{"$nulls":3},"Running the ‘Trim file size’ macro will remove much extra information, primarily from 'alldata' and 'DB'. The purpose is to reduce filesize for emailing, but it may help with running speed as well. "]
[{"$nulls":3},"R scripts don't run on my computer"]
[{"$nulls":3},"1. You need to agree to the popup box to allow Excel to load R on your computer. "]
[null,"Computer speed setting",null,"2. If R is too slow to load the script can occasionally be pasted before it has initialised. Usually this only happens the first time you load R (try repeating the step). Otherwise, change the setting in cell E44 so that the macro knows to wait longer for your computer to load R. "]
[{"$nulls":3},"TROUBLESHOOTING"]
[null,"mzMatch Forum",null,"All questions regarding XCMS and mzMatch.R should be directed to the appropriate online forums:"]
[null,"XCMS Forum"]
[{"$nulls":3},"If any functions are not performing correctly, save your work and try re-starting Excel (or Windows). "]
[{"$nulls":3},"If you have read all this documentation and are still having difficulties, please contact:"]
[{"$nulls":3},"Darren Creek"]
[{"$nulls":3},"darren.creek@glasgow.ac.uk"]

{"sheet":"DB","index":10,"n_rows":41639,"n_cols":62,"rows_kept":2250,"cut":true,"bounds":{"rows_first":1000,"rows_last":250,"rows_between":1000,"halvings":1}}
["SMID#","searchmass","Formula","Metabolite","sRT","cRT","Central","Map","DB","Pathway","KEGGpath","KEGGid#","Lmid#","HMDBID#","MetacycID#","CAS#","CHEBI#","METLIN#","InchiKEY","SMILES","logP","logD (3.5)","pos (9)","neg (9)","ROTATABLE BONDS","AROMATIC RINGS","Phosphates","HBD/MW","MW","HBD","HBA","cation","pKaB1","pKaB2","pKaB3","pKaB4","pKaB5","anion","pKaA1","pKaA2","pKaA3","pKaA4","pKaA5","pKaA6","pKaA7","pKaA8","logD (5.5)","logD (7.4)","logD (9)","Blank","PepID","Synonyms","Central","TrypDB","PbApicyc","PfalcDB","LeishDB","Tcruzi","HumanDB","Drosophila","Yeastcyc","Ecocyc"]
[1,0,"H","H+",null,null,"Central","Energy Metabolism","KEGG_Metacyc","Oxidative phosphorylation__Photosynthesis__Glyoxylate and dicarboxylate metabolism__Methane metabolism","map00190+C00080","C00080",null,null,"PROTON","12408-02-5",5584,null,"GPRLSGONYQIRFK-UHFFFAOYSA-N","[H+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},846.3,0,0,1,{"$nulls":17},0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[2,2.01565,"H2","Hydrogen",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glyoxylate and dicarboxylate metabolism__Methane metabolism","map00630+C00282","C00282",null,"HMDB01362","HYDROGEN-MOLECULE","1333-74-0",5785,null,"UFHFLCQGNIYNRP-UHFFFAOYSA-N","[H]",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},845.3,0,0,{"$nulls":18},0,null,"H2","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[3,6.00873,"Li","Li+",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB05949","LI+",null,49713,null,"HBBGRARXTFLTSG-UHFFFAOYSA-N","[Li+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},7.02,0,0,1,{"$nulls":17},0]
[4,8.00491,"Be","Be2+",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB02387","CPD-1492",null,30502,null,"PWOSZCQLSAMRQW-UHFFFAOYSA-N","[Be++]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},9.01,0,0,1,{"$nulls":17},0]
[5,11.00931,"[B]3+","Boron",null,4,null,null,"HMDB",null,null,"C06266",null,"HMDB02386",null,"7440-42-8",27560,null,"FRWDHMWMHYXNLW-UHFFFAOYSA-N","[B+3]",0.33,0.33,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},10.81,0,0,3,{"$nulls":14},0.331,0.331,0.331,0,null,"B"]
[6,11.98699,"[Ti]4+","Titanium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01966",{"$nulls":4},"LCKIEQZJEYYRIY-UHFFFAOYSA-N","[Ti+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},47.95,0,0,1,{"$nulls":17},0]
[7,16.0313,"CH4","Methane",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Folate biosynthesis","map00680+C01438","C01438",null,"HMDB02714","CH4","74-82-8",6811,3190,"VNWKTOKETHGBQD-UHFFFAOYSA-N","C",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},16.03,0,0,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[8,17.00274,"HO","HO-",{"$nulls":4},"KEGG_Metacyc_HMDB","m-cresol degradation __ sulfate reduction IV (dissimilatory) __ thiocyanate degradation II __ gallate degradation III (anaerobic) __ carbon tetrachloride degradation III",null,"C01328",null,"HMDB01039","OH","14280-30-9",5594,null,"XLYOFNOQVPJJNP-UHFFFAOYSA-M","[OH-]",-0.85,-0.85,{"v":1.584893192435992e-11,"d":"0.00"},{"v":1.0000001995261918,"d":"1.00"},0,0,0,0.059,17,1,1,null,-1.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0,null,"OH-",{"$nulls":9},"Ecocyc"]
[9,17.02655,"H3N","NH3",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Cyanoamino acid metabolism__Nitrogen metabolism","map00330+C00014","C00014",null,"HMDB00051","AMMONIA","7664-41-7",7434,3189,"QGZKDVFQNNGYKY-UHFFFAOYSA-N","N",-1.18,-3.88,{"v":0.44268836623770746,"d":"0.44"},{"v":0,"d":"0.00"},0,0,0,0.059,17.03,1,1,null,8.9,{"$nulls":13},{"v":-3.8,"d":"-3.800"},{"v":-2.63,"d":"-2.630"},-1.415,0,null,"Ammonia","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[10,17.02655,"H3N","NH4+",{"$nulls":4},"KEGG_Metacyc",null,null,"C01342",null,null,"AMMONIUM","14798-03-9",7435,null,"QGZKDVFQNNGYKY-UHFFFAOYSA-O","[NH4+]",-1.18,-3.88,{"v":1.4426883662377075,"d":"1.44"},{"v":0,"d":"0.00"},0,0,0,0.055,18.03,1,0,1,8.9,{"$nulls":13},{"v":-3.8,"d":"-3.800"},{"v":-2.63,"d":"-2.630"},-1.415,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc_hsa",null,null,"Ecocyc"]
[11,18.01057,"H2O","H2O",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Carbon fixation__Riboflavin metabolism","map00190+C00001","C00001",null,"HMDB02111","WATER","7732-18-5",5585,3194,"XLYOFNOQVPJJNP-UHFFFAOYSA-N","O",-0.85,-0.85,{"v":0,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},0,0,0,0.056,18.01,1,1,{"$nulls":7},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0,null,"Water","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[12,18.9984,"F","Fluoride",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C00742",null,"HMDB00662","F-","7782-41-4",5113,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-M","[F-]",0.15,0.31,{"v":0,"d":"0.00"},{"v":1.9999984151093195,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},19,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.369,0,null,"F-Fluoride ion"]
[13,20.00623,"HF","Hydrofluoric acid",null,4,null,null,"KEGG",null,null,"C16487",{"$nulls":3},"7664-39-3",null,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-N","F",0.15,0.31,{"v":0,"d":"0.00"},{"v":0.9999985208937996,"d":"1.00"},0,0,0,{"v":0,"d":"0.0000"},20.01,0,0,{"$nulls":7},3.17,{"$nulls":7},0.368,0.369,0.369,0,null,"Hydrogen fluoride_Fluoride"]
[14,21.98194,"Na","Sodium",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C01330",null,"HMDB00588","NA+","7440-23-5",9175,3192,"FKNQFGJONOIPTF-UHFFFAOYSA-N","[Na+]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},22.99,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,"Na+",null,"TBR",{"$nulls":4},"hsa","dme"]
[15,22.47618,"[Zr]4+","Zirconium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01475",{"$nulls":4},"GBNDTYKAOXLLID-UHFFFAOYSA-N","[Zr+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},89.9,0,0,1,{"$nulls":17},0]
[16,22.97777,"Mg","Mg2+",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","chlorophyll a degradation __ superpathway of bacteriochlorophyll a biosynthesis __ chlorophyllide a biosynthesis I __ chlorophyllide a biosynthesis II",null,"C00305",null,"HMDB00547","MG+2",null,18420,null,"JLVVSXFLKOJNIY-UHFFFAOYSA-N","[Mg++]",-0.57,-0.57,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},23.99,0,0,1,{"$nulls":14},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},0,null,"Magnesium",{"$nulls":6},"hsa"]
[17,25.97426,"Al","Al3+",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01247","CPD-1484",null,49470,null,"REDXJYDRNCIFBQ-UHFFFAOYSA-N","[Al+3]",1.45,1.45,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},26.98,0,0,1,{"$nulls":14},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},0]
[18,26.00307,"CN","Cyanide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism","map00460+C00177","C00177",null,"HMDB02084","HCN","57-12-5",3969,null,"XFXPMWWXUTWYJX-UHFFFAOYSA-N","[C-]#N",-0.35,-0.35,{"v":0,"d":"0.00"},{"v":1.240253073352042,"d":"1.24"},0,0,0,{"v":0,"d":"0.000"},26,0,1,{"$nulls":6},{"v":1,"d":"1.00"},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":-0.35,"d":"-0.350"},{"v":-0.34,"d":"-0.340"},-0.271,0,null,"Prussiate_CN-Cyano","Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc_hsa","dme",null,"Ecocyc"]
[19,26.01565,"C2H2","Acetylene",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C01548","C01548",null,null,"ACETYLENE","74-86-2",2419,null,"HSFWRNGVRCDJHI-UHFFFAOYSA-N","C#C",-0.01,-0.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},26.02,0,0,{"$nulls":15},{"v":-0.01,"d":"-0.010"},{"v":-0.01,"d":"-0.010"},-0.012,0,null,"Ethyne"]
[20,27.0109,"CHN","Hydrogen cyanide",{"$nulls":4},"KEGG_Metacyc","linamarin degradation __ amygdalin and prunasin degradation __ dhurrin degradation __ lotaustralin degradation __ ethylene biosynthesis from methionine __ L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) _cyanide detoxification",null,"C01326",null,null,"HCN","74-90-8",5786,null,"LELOWRISYMNNSU-UHFFFAOYSA-N","C#N",-0.35,-0.35,{"v":0,"d":"0.00"},{"v":0.24025307335204216,"d":"0.24"},0,0,0,{"v":0,"d":"0.000"},27.01,0,1,{"$nulls":7},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":-0.35,"d":"-0.350"},{"v":-0.34,"d":"-0.340"},-0.271,0,null,"HCN",null,"Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc_hsa","dme",null,"Ecocyc"]
[21,27.97693,"[Si]4+","Silicon",null,4,null,null,"HMDB",null,null,"C06263",null,"HMDB02175",null,"7440-21-3",27573,null,"RWMKKWXZFRMVPB-UHFFFAOYSA-N","[Si+4]",0.05,0.05,{"v":4,"d":"4.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},28.09,0,0,4,{"$nulls":14},0.045,0.045,0.045,0,null,"Si"]
[22,27.99492,"CO","CO",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00237","C00237",null,"HMDB01361","CARBON-MONOXIDE","630-08-0",3282,null,"UGFAIRIUMAVXCW-UHFFFAOYSA-N","[C]",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},12,0,0,{"$nulls":15},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0,null,"Carbon monoxide","Central",null,null,"pfa","lma",null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[23,28.00615,"N2","Nitrogen",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00697","C00697",null,"HMDB01371","NITROGEN-MOLECULE","7727-37-9",7593,null,"IJGRMHOSHXDMSA-UHFFFAOYSA-N","N#N",0.31,0.31,{"v":0.44268836623770746,"d":"0.44"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},28.01,0,2,null,8.9,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.312,0,null,"N2","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[24,28.0313,"C2H4","Ethylene",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Tetrachloroethene degradation","map00270+C06547","C06547",null,null,"ETHYLENE-CMPD","74-85-1",4899,null,"VGGSQFUCUMXWEO-UHFFFAOYSA-N","C=C",1.11,1.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},28.03,0,0,{"$nulls":15},{"v":1.11,"d":"1.110"},{"v":1.11,"d":"1.110"},1.107,0,null,null,"Central","TBR","Pbcyc","pfa","lma","tcr","hsa","dme"]
[25,29.02655,"CH3N","imino-group",{"$nulls":4},"Metacyc",{"$nulls":5},"IMINO-GROUP",{"$nulls":3},"TWNLKGNZJNNACK-UHFFFAOYSA-N","C=N",-0.58,-3.87,{"v":0.9992063022218307,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.034,29.03,1,1,null,12.1,{"$nulls":13},{"v":-3.87,"d":"-3.870"},{"v":-3.85,"d":"-3.850"},-3.397,0]
[26,29.97555,"[Sn]4+","Tin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01960",{"$nulls":4},"SYRHIZPPCHMRIT-UHFFFAOYSA-N","[Sn+4]",-0.5,-0.5,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.9,0,0,1,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[27,29.99799,"NO","Nitric oxide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Nitrogen metabolism","map00330+C00533","C00533",null,"HMDB03378","NITRIC-OXIDE","10102-43-9",7583,6912,"MWUXSHHQAYIFBG-UHFFFAOYSA-N","[N]=O",-0.7,-0.7,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30,0,1,null,-2.9,{"$nulls":13},{"v":-0.7,"d":"-0.700"},{"v":-0.7,"d":"-0.700"},-0.703,0,null,"NO_Nitrogen monoxide","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[28,30.01057,"CH2O","Formaldehyde",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00067","C00067",null,"HMDB01426","FORMALDEHYDE","50-00-0",5142,3198,"WSFSSNUMVMOOMR-UHFFFAOYSA-N","C=O",-0.47,-0.47,{"v":3.1622776601683783E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30.01,0,1,null,-6.5,{"$nulls":13},{"v":-0.47,"d":"-0.470"},{"v":-0.47,"d":"-0.470"},-0.467,0,null,"Methanal_Oxomethane_Oxomethylene_Methylene oxide_Formalin","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[29,30.04695,"C2H6","ethane",null,4,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9312",null,42266,null,"OTMSDBZUPAUEDD-UHFFFAOYSA-N","CC",1.3,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30.05,0,0,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},1.353,0]
[30,30.97376,"P","Phosphorus",null,4,null,null,"HMDB",null,null,"C06262",null,"HMDB01315",null,"7723-14-0",28659,null,"XYFCBTPGUUZFHI-UHFFFAOYSA-N","[P]",{"v":0.3,"d":"0.30"},{"v":0.3,"d":"0.30"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},30.97,0,0,{"$nulls":15},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},0,null,"P"]
[31,31.0422,"CH5N","Methylamine",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00218","C00218",null,"HMDB00164","METHYLAMINE","74-89-5",6864,3767,"BAVYZALUXZFZLV-UHFFFAOYSA-N","CN",-0.63,-3.66,{"v":0.9264124438824264,"d":"0.93"},{"v":0,"d":"0.00"},0,0,0,0.032,31.04,1,1,null,10.1,{"$nulls":13},{"v":-3.65,"d":"-3.650"},{"v":-3.15,"d":"-3.150"},-1.736,0,null,"Methanamine","Central",null,null,"pfa","lma"]
[32,31.97207,"S","Sulfur",null,null,"Central","Energy Metabolism","KEGG_HMDB","Sulfur metabolism","map00920+C00087","C00087",null,"HMDB00598",null,"7704-34-9",9350,null,null,"[S--]",-0.04,-0.04,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},31.97,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.06,"d":"-0.060"},{"v":-0.72,"d":"-0.720"},-1.213,0,null,"S_Sulfur, precipitated","Central",{"$nulls":3},"lma","tcr","hsa","dme"]
[33,31.98983,"O2","Oxygen",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Riboflavin metabolism","map00190+C00007","C00007",null,"HMDB01377","OXYGEN-MOLECULE","7782-44-7",7860,3195,"MYMOFIZGZYHOMD-UHFFFAOYSA-N","O=O",-0.28,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},31.99,0,2,{"$nulls":15},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.277,0,null,"O2","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[34,31.98983,"O2","O2.-",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00704",null,"HMDB02168","SUPER-OXIDE",null,7710,null,"MXDZWXWHPVATGF-UHFFFAOYSA-N","[O][O-]",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":1.9993694405116602,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},31.99,0,2,{"$nulls":6},{"v":1,"d":"1.00"},{"v":5.8,"d":"5.80"},{"$nulls":7},{"v":-0.54,"d":"-0.540"},{"v":-1.9,"d":"-1.900"},-2.678,0,null,"Superoxide anion_O2-",{"$nulls":6},"hsa","dme",null,"Ecocyc"]
[35,32.02622,"CH4O","Methanol",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Indole and ipecac alkaloid biosynthesis","map00680+C00132","C00132",null,"HMDB01875","METOH","67-56-1",6816,4201,"OKKJLVBELUTLKV-UHFFFAOYSA-N","CO",-0.52,-0.52,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":1.5848929412725076E-7,"d":"0.00"},0,0,0,0.031,32.03,1,1,null,-2.5,{"$nulls":5},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":-0.52,"d":"-0.520"},{"v":-0.52,"d":"-0.520"},-0.519,0,null,"Methyl alcohol","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[36,32.03745,"H4N2","Hydrazine",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Drug metabolism - other enzymes","map00983+C05361","C05361",null,"HMDB12973","HYDRAZINE","302-01-2",5777,null,"OAKJQQAXSVQMHS-UHFFFAOYSA-N","NN",-1.03,-2.91,{"v":2.5112556326158797E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.062,32.04,2,2,null,5.4,{"v":-6.9,"d":"-6.90"},{"$nulls":12},{"v":-1.29,"d":"-1.290"},{"v":-1.04,"d":"-1.040"},-1.034,0,{"$nulls":8},"hsa","dme"]
[37,32.47656,"[Te]4+","Tellurium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01854",{"$nulls":4},"LHBANKJAFPUZQV-UHFFFAOYSA-N","[Te+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},129.91,0,0,1,{"$nulls":17},0]
[38,33.02146,"H3NO","Hydroxylamine",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00192","C00192",null,"HMDB03338","HYDROXYLAMINE","7803-49-8",5806,6894,"AVXURJPOCDRRFD-UHFFFAOYSA-N","NO",-0.74,-1.31,{"v":7.9432192520115522E-6,"d":"0.00"},{"v":2.5118864251999988E-9,"d":"0.00"},0,0,0,0.061,33.02,2,2,null,3.9,{"v":-8.7,"d":"-8.70"},{"$nulls":4},{"v":17.6,"d":"17.60"},{"$nulls":7},{"v":-0.75,"d":"-0.750"},{"v":-0.74,"d":"-0.740"},-0.741,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[39,33.98772,"H2S","Hydrogen sulfide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00270+C00283","C00283",null,"HMDB03276","HS","7783-06-04",5787,3193,"RWSOTUBLDIXVET-UHFFFAOYSA-N","S",-0.04,-0.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.029,33.99,1,0,{"$nulls":15},{"v":-0.06,"d":"-0.060"},{"v":-0.72,"d":"-0.720"},-1.213,0,null,"Hydrogen-sulfide_H2S_Sulfide","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[40,34.00548,"H2O2","H2O2",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00027",null,"HMDB03125","HYDROGEN-PEROXIDE","7722-84-1",5586,null,"MHAJPDPJQMAIIY-UHFFFAOYSA-N","OO",-0.45,-0.45,{"v":1.261914688960309e-13,"d":"0.00"},{"v":0.003156290239116878,"d":"0.00"},0,0,0,0.059,34.01,2,2,null,-4.2,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":11.5,"d":"11.50"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.45,"d":"-0.450"},{"v":-0.45,"d":"-0.450"},-0.449,0,null,"Hydrogen peroxide_Oxydol",{"$nulls":6},"hsa","dme"]
[41,34.02188,"CH3F","Fluoromethane",null,4,null,null,"KEGG",null,null,"C11147",{"$nulls":3},"593-53-3",5117,null,"NBVXSUQYWXRMNV-UHFFFAOYSA-N","CF",0.37,0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},34.02,0,0,{"$nulls":15},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.373,0,null,"Methyl fluoride"]
[42,34.96885,"Cl","Chloride",null,4,null,null,"KEGG_Metacyc_HMDB","tetrachloroethene degradation __ 3,5-dichlorocatechol degradation __ 1,4-dichlorobenzene degradation __ chlorosalicylate degradation __ 3,4,6-trichlorocatechol degradation __ 3,4-dichlorocatechol degradation __ carbon tetrachloride degradation II",null,"C00115",null,"HMDB00492","CL-",null,3616,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-M","[Cl-]",0.61,0.83,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},34.97,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0,null,"Chloride ion",{"$nulls":9},"Ecocyc"]
[43,35.97668,"HCl","HCl",null,4,null,null,"KEGG_Metacyc_HMDB","gamma-hexachlorocyclohexane degradation __ atrazine degradation I (aerobic) __ atrazine degradation III __ superpathway of atrazine degradation __ pentachlorophenol degradation __ 1,2-dichloroethane degradation __ carbon tetrachloride degradation I",null,"C01327",null,"HMDB02306","HCL","7647-01-0",5590,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-N","Cl",0.61,0.83,{"v":0,"d":"0.00"},{"v":0.9999999999999999,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},35.98,0,0,{"$nulls":7},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0,null,"Hydrochloric acid_Hydrogen chloride_Hydrochloride",null,"Trypanocyc",null,"PfApicyc",null,null,"Humancyc_hsa",null,null,"Ecocyc"]
[44,36.1896,"[Ta]5+","Tantalum",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB04143",{"$nulls":4},"WTKKCYNZRWIVKL-UHFFFAOYSA-N","[Ta+5]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},180.95,0,0,1,{"$nulls":17},0]
[45,37.95588,"K","Potassium",null,4,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00238",null,"HMDB00586","K+","7440-09-07",8345,3197,"NPYPAHLBTDXSSS-UHFFFAOYSA-N","[K+]",0.2,0.2,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},38.96,0,0,1,{"$nulls":14},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},0,null,"K+",{"$nulls":6},"hsa"]
[46,38.95477,"Ca","Calcium",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00076",null,"HMDB00464","CA+2","7440-70-2",3308,null,"BHPQYMZQTOCNFJ-UHFFFAOYSA-N","[Ca++]",-0.57,-0.57,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},39.96,0,0,1,{"$nulls":14},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},0,null,"Ca2+",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[47,39.853,"CH3BN","cyanoborohydride",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-1399",{"$nulls":3},"IUDSCMPRPHGDII-UHFFFAOYSA-N","[B-]C#N",0.34,0.34,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},39.02802954,0,1,{"$nulls":15},0.338,0.338,0.338,0]
[48,40.0313,"C3H4","cyclopropene",null,4,null,null,"Metacyc","alliin degradation __ isoalliin degradation",{"$nulls":4},"CPD-9315",null,51205,null,"OOXWYYGXTJLWHA-UHFFFAOYSA-N","C1C=C1",0.93,0.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},40.03,0,0,{"$nulls":15},{"v":0.97,"d":"0.970"},{"v":0.97,"d":"0.970"},0.972,0]
[49,40.30127,"[Sb]3+","Antimony",null,4,null,null,"HMDB",{"$nulls":4},"HMDB04118",{"$nulls":4},"FAWGZAFXDJGWBB-UHFFFAOYSA-N","[Sb+3]",0.01,0.01,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.9,0,0,1,{"$nulls":14},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.006,0]
[50,42.0218,"CH2N2","Cyanamide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791+C01566","C01566",null,null,"CPD-657","420-04-2",3967,null,"XZMCDFZZKTWFGF-UHFFFAOYSA-N","NC#N",-0.64,-0.64,{"v":0,"d":"0.00"},{"v":0.012432735254442393,"d":"0.01"},0,0,0,0.024,42.02,1,2,{"$nulls":7},{"v":10.9,"d":"10.90"},{"$nulls":7},{"v":-0.65,"d":"-0.650"},{"v":-0.65,"d":"-0.650"},-0.645,0,null,"Carbodiimide"]
[51,42.04695,"C3H6","Propene",null,4,null,null,"KEGG_Metacyc","propylene degradation",null,"C11505",null,null,"PROPENE",null,8486,null,"QQONPFPTGQHPMA-UHFFFAOYSA-N","CC=C",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},42.05,0,0,{"$nulls":15},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.493,0]
[52,43.00581,"CHNO","Cyanate",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C01417","C01417",null,"HMDB02078","CPD-69","420-05-3",3968,4001,"XLJMAIOERFSOGZ-UHFFFAOYSA-N","OC#N",-0.54,-3.3,{"v":6.309573444801943e-19,"d":"0.00"},{"v":0.9999999974881135,"d":"1.00"},0,0,0,0.023,43.01,1,2,null,-9.2,{"$nulls":5},{"v":0.4,"d":"0.40"},{"$nulls":7},{"v":-3.53,"d":"-3.530"},{"v":-3.54,"d":"-3.540"},-3.537,0,null,"Cyanic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[53,43.01705,"HN3","azide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-2841","26628-22-8",29449,null,"JUINSXZKUKVTMD-UHFFFAOYSA-N","N=N#N",-0.41,-0.41,{"v":9.999999999999001e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.023,43.02,1,3,null,-4,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.406,0]
[54,43.0422,"C2H5N","Aziridine",{"$nulls":4},"KEGG_Metacyc",null,null,"C11687",null,null,"AZIRIDINE","151-56-4",2954,null,"NOWKCMXCCJGMRR-UHFFFAOYSA-N","C1CN1",-0.36,-3.58,{"v":0.09090909090909091,"d":"0.09"},{"v":0,"d":"0.00"},0,0,0,0.023,43.04,1,1,null,8,{"$nulls":13},{"v":-2.82,"d":"-2.820"},{"v":-1.09,"d":"-1.090"},-0.409,0]
[55,43.98983,"CO2","CO2",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Pentose phosphate pathway__Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__Glyoxylate and dicarboxylate metabolism","map00020+C00011","C00011",null,"HMDB01967","CARBON-DIOXIDE","124-38-9",3283,3199,"CURLTUGMZLYLDI-UHFFFAOYSA-N","O=C=O",-0.28,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},43.99,0,2,{"$nulls":15},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.279,0,null,"Carbon dioxide","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[56,44.00106,"N2O","Nitrous oxide",null,null,"Central","Energy Metabolism","KEGG_Metacyc","Nitrogen metabolism","map00910+C00887","C00887",null,null,"NITROUS-OXIDE","10024-97-2",7598,null,"GQPLMRYTRLFLPF-UHFFFAOYSA-N","[O-][N+]#N",-0.22,-0.22,{"v":1.0000000000000002,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},44,0,3,1,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},-0.221,0,null,"Dinitrogen monoxide_Dinitrogen oxide","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[57,44.02622,"C2H4O","Acetaldehyde",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Phenylalanine metabolism__Benzoate degradation via hydroxylation__Aminophosphonate metabolism__Glycerophospholipid metabolism__Pyruvate metabolism","map00010+C00084","C00084",null,"HMDB00990","ACETALD","75-07-0",2383,3200,"IKHGUXGNUITLKF-UHFFFAOYSA-N","CC=O",-0.38,-0.38,{"v":1.258925411794166e-16,"d":"0.00"},{"v":3.162267660200002E-6,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},44.03,0,1,null,-6.9,{"$nulls":5},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.382,0,null,"Ethanal","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[58,44.02622,"C2H4O","Ethylene oxide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Tetrachloroethene degradation","map00625+C06548","C06548",{"$nulls":3},"75-21-8",4900,null,"IAYPIBMASNFSPL-UHFFFAOYSA-N","C1CO1",-0.05,-0.05,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},44.03,0,1,null,-4.2,{"$nulls":13},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.047,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[60,44.99765,"CHO2","[FA] fatty acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010000",{"$nulls":36},0]
[61,45.02146,"CH3NO","Formamide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism__Nitrogen metabolism","map00460+C00488","C00488",null,"HMDB01536","FORMAMIDE","75-12-7",5143,4182,"ZHNUHDYFZUAESO-UHFFFAOYSA-N","NC=O",-1.08,-1.08,{"v":9.999999999e-11,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},0,0,0,0.022,45.02,1,1,null,-1,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-1.08,"d":"-1.080"},{"v":-1.08,"d":"-1.080"},-1.079,0,null,"Methanamide","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[62,45.05785,"C2H7N","Dimethylamine",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00543","C00543",null,"HMDB00087","DIMETHYLAMINE","124-40-3",4618,3758,"ROSDSFDQCJNGOL-UHFFFAOYSA-N","CNC",-0.19,-3.43,{"v":0.9693465699682845,"d":"0.97"},{"v":0,"d":"0.00"},0,0,0,0.022,45.06,1,1,null,10.5,{"$nulls":13},{"v":-3.43,"d":"-3.430"},{"v":-3.07,"d":"-3.070"},{"v":-1.72,"d":"-1.720"},0,null,"(CH3)2NH","Central",null,null,"pfa","lma",null,"Humancyc"]
[63,45.05785,"C2H7N","Ethylamine",{"$nulls":4},"KEGG_Metacyc_HMDB","atrazine degradation I (aerobic) __ superpathway of atrazine degradation",null,"C00797",null,"HMDB13231","ETHANAMINE","75-04-7",4897,null,"QUSNBJAOOMFDIB-UHFFFAOYSA-N","CCN",-0.27,-3.3,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},0,0,0,0.022,45.06,1,1,null,10.2,{"$nulls":13},{"v":-3.29,"d":"-3.290"},{"v":-2.89,"d":"-2.890"},-1.513,0]
[59,45.992904,"NO2","nitrogen dioxide",null,4,null,null,"Metacyc",{"$nulls":5},"NITROGEN-OXIDE","10102-44-0",29424,null,"OMBRFUXPXNIUCZ-UHFFFAOYSA-N","[O-][N+]=O",3.73,2.55,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},45.99,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.554,0]
[64,46.00548,"CH2O2","Formate",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Methane metabolism__Nitrogen metabolism","map00620+C00058","C00058","LMFA01010040","HMDB00142","FORMATE","64-18-6",24081,3202,"BDAGIHXWWSANSR-UHFFFAOYSA-N","OC=O",-0.27,-0.34,{"v":0,"d":"0.00"},{"v":0.9999800477749495,"d":"1.00"},0,0,0,0.022,46.01,1,2,{"$nulls":7},{"v":4.3,"d":"4.30"},{"$nulls":7},{"v":-1.53,"d":"-1.530"},{"v":-3.26,"d":"-3.260"},-3.775,0,null,"Methanoic acid_Formic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[65,46.04187,"C2H6O","Ethanol",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis","map00010+C00469","C00469",null,"HMDB00108","ETOH","64-17-5",4879,3203,"LFQSCWFLJHTTHZ-UHFFFAOYSA-N","CCO",-0.16,-0.16,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.1622775601683821E-8,"d":"0.00"},0,0,0,0.022,46.04,1,1,null,-2.2,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.162,0,null,"Ethyl alcohol_Methylcarbinol_Dehydrated ethanol","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[66,46.04187,"C2H6O","Methoxymethane",null,4,null,null,"KEGG",null,null,"C11144",{"$nulls":3},"115-10-6",6844,null,"LCGLNKUTAGEVQW-UHFFFAOYSA-N","COC",0.12,0.12,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},46.04,0,1,null,-4.1,{"$nulls":13},{"v":0.13,"d":"0.130"},{"v":0.13,"d":"0.130"},0.125,0,null,"Dimethyl ether"]
[67,47.00073,"HNO2","Nitrite",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00088","C00088",null,"HMDB02786","NITRITE","14797-65-0",7585,3201,"IOVCWXUNBOPUCH-UHFFFAOYSA-N","ON=O",0.17,-0.23,{"v":3.162277660167379E-13,"d":"0.00"},{"v":0.9999980047416661,"d":"1.00"},0,0,0,0.021,47,1,3,null,-3.5,{"$nulls":5},{"v":3.3,"d":"3.30"},{"$nulls":7},{"v":-1.8,"d":"-1.800"},{"v":-2.2,"d":"-2.200"},{"v":-2.21,"d":"-2.210"},0,null,null,"Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","hsa","dme",null,"Ecocyc"]
[68,47.00899,"BeF2","beryllium fluoride",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1230","7787-49-7",null,null,"JZKFIPKXQBZXMW-UHFFFAOYSA-L","[F-][Be++][F-]",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},844.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[69,47.03711,"CH5NO","o-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7648",{"$nulls":3},"GMPKIPWJBDOURN-UHFFFAOYSA-N","CON",-0.15,-1.24,{"v":1.9952225050461358E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.021,47.04,1,2,null,4.3,{"$nulls":13},{"v":-0.39,"d":"-0.390"},{"v":-0.36,"d":"-0.360"},-0.363,0]
[70,47.03711,"CH5NO","N-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"N-METHYLHYDROXYLAMINE",{"$nulls":3},"CPQCSJYYDADLCZ-UHFFFAOYSA-N","CNO",-0.63,-1.92,{"v":7.942651440015597E-5,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},0,0,0,0.043,47.04,2,2,null,4.9,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":-0.61,"d":"-0.610"},{"v":-0.52,"d":"-0.520"},-0.517,0]
[71,48.00337,"CH4S","Methanethiol",null,4,null,null,"KEGG_Metacyc_HMDB","methionine degradation II __ dimethylsulfide degradation I __ superpathway of dimethylsulfone degradation __ methylthiopropionate degradation I (cleavage) __ superpathway of dimethylsulfoniopropionate degradation",null,"C00409",null,"HMDB03227","CPD-7671","74-93-1",6814,3204,"LSDPWZHWYPCBBB-UHFFFAOYSA-N","CS",0.84,0.84,{"v":3.9810717055349853E-19,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},0,0,0,0.021,48,1,0,null,-9.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.818,0,null,"Methylmercaptan",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[72,48.99284,"CNNa","NaCN",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1610",null,33192,null,"RTVFYQXEHKQMKO-UHFFFAOYSA-N","[Na+][C-]#N",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},848.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[73,49.93669,"V","V5+",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2010","22537-31-1",33003,null,"DIMMBYOINZRKMD-UHFFFAOYSA-N","[V+5]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},50.94,0,0,1,{"$nulls":17},0]
[74,49.99233,"CH3Cl","methyl chloride",null,4,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation I",{"$nulls":4},"CPD-845","74-87-3",36014,null,"NEHMKBQYUWJMIP-UHFFFAOYSA-N","CCl",0.88,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},49.99,0,0,{"$nulls":15},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.836,0]
[75,50.93324,"Cr","Cr+2",{"$nulls":4},"Metacyc",{"$nulls":5},"CR+2",null,33006,null,"UZEDIBTVIIJELN-UHFFFAOYSA-N","[Cr++]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},51.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[76,50.94396,"[V]3+","Vanadium",{"$nulls":4},"HMDB",null,null,"C06267",null,"HMDB02503",null,"7440-62-2",27698,null,"KOKKJWHERHSKEB-UHFFFAOYSA-N","[V+3]",{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},50.94,0,0,3,{"$nulls":14},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},0,null,"V"]
[77,50.96377,"[ClO]-","Hypochlorite",null,4,null,null,"HMDB",{"$nulls":4},"HMDB01050",{"$nulls":3},"  .","WQYVRQLZKVEZGA-UHFFFAOYSA-N","[O-]Cl",0.32,0.32,{"v":9.99999999999999e-16,"d":"0.00"},{"v":1.9406490568972323,"d":"1.94"},0,0,0,{"v":0,"d":"0.000"},50.96,0,1,null,-6,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.8,"d":"7.80"},{"$nulls":7},{"v":0.32,"d":"0.320"},{"v":0.16,"d":"0.160"},-0.919,0]
[78,50.98758,"ClH2N","NH4Cl",null,4,null,null,"KEGG_Metacyc",null,null,"D01139",null,null,"NH4CL",{"$nulls":3},"NLXLAEXVIDQMFP-UHFFFAOYSA-N","NCl",0.3,0.02,{"v":6.3095730466947848E-8,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.02,"d":"0.020"},50.99,1,1,null,1.8,{"$nulls":13},{"v":0.03,"d":"0.030"},{"v":0.03,"d":"0.030"},0.025,0]
[79,51.94051,"[Cr]3+","Chromium",{"$nulls":4},"HMDB",null,null,"C06268",null,"HMDB00599",null,"7440-47-3",28073,null,"BFGKITSFLPAWGI-UHFFFAOYSA-N","[Cr+3]",-0.16,-0.16,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},{"v":52,"d":"52.00"},0,0,3,{"$nulls":14},-0.156,-0.156,-0.156,0,null,"Cr"]
[80,53.02655,"C3H3N","Acrylonitrile",null,4,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C01998","C01998",null,null,"ACRYLONITRILE","107-13-1",2442,null,"NLHHRLWOUZZQLW-UHFFFAOYSA-N","C=CC#N",0.76,0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},53.03,0,1,{"$nulls":15},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.758,0,null,"Propenenitrile_Vinyl cyanide"]
[81,53.93077,"Mn","Mn2+",{"$nulls":4},"KEGG_Metacyc_HMDB","Photosynthesis","map00195+C00034","C00034",null,"HMDB01333","MN+2","16397-91-4",29035,null,"PWHULOQIROXLJO-UHFFFAOYSA-N","[Mn++]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0,null,"Manganese_Mn(II)_Mn(III)",{"$nulls":3},"pfa","lma","tcr","hsa","dme"]
[82,53.93077,"Mn","Mn+3",{"$nulls":4},"Metacyc",{"$nulls":5},"MN+3","14546-48-6",29041,null,"MMIPFLVOWGHZQD-UHFFFAOYSA-N","[Mn+3]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[83,54.01057,"C3H2O","2-Propyn-1-al",null,null,"Central","Carbohydrate Metabolism","KEGG_HMDB","Propanoate metabolism","map00640+C05985","C05985",null,"HMDB06803",null,null,1271,null,"IJNJLGFTSIAHEA-UHFFFAOYSA-N","C#CC=O",-0.06,-0.06,{"v":1.258925411794166e-16,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.01,0,1,null,-6.9,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.059,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[84,54.04695,"C4H6","1,3-Butadiene",null,4,null,null,"KEGG_Metacyc",null,null,"C16450",null,null,"BUTADIENE","106-99-0",39478,null,"KAKZBPTYRLMSJV-UHFFFAOYSA-N","C=CC=C",1.66,1.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},54.05,0,0,{"$nulls":15},{"v":1.63,"d":"1.630"},{"v":1.63,"d":"1.630"},1.634,0]
[85,54.92767,"Fe","Fe2+",{"$nulls":4},"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","map00860+C14818","C14818",null,"HMDB00692","FE+2",null,29033,null,"CWYNVVGOOAEACU-UHFFFAOYSA-N","[Fe++]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.93,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,"Fe(II)_Ferrous ion_Iron(2+)",null,"Trypanocyc","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[86,54.92767,"Fe","Fe3+",{"$nulls":4},"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","map00860+C14819","C14819",null,"HMDB12943","FE+3",null,29034,null,"VTLYFUHAOXGGBS-UHFFFAOYSA-N","[Fe+3]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.93,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,"Fe(III)_Ferric ion_Iron(3+)",null,"Trypanocyc",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[87,55.0422,"C3H5N","propionitrile",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8860",{"$nulls":3},"FVSKHRXBFJPNKK-UHFFFAOYSA-N","CCC#N",0.3,0.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.04,0,1,{"$nulls":15},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.535,0]
[88,55.95751,"OCa","Calcium oxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C13140",{"$nulls":3},"1305-78-8",31344,null,"ODINCKMPIJJUCX-UHFFFAOYSA-N","O=[Ca]",-0.85,-0.85,{"v":6.309573440820871e-10,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.96,0,1,null,-0.2,{"$nulls":13},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.851,0,null,"Lime"]
[89,55.96645,"HOK","Potassium hydroxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12568",{"$nulls":3},"1310-58-3",32035,null,"KWYUFKZDYYNOTN-UHFFFAOYSA-M","[OH-].[K+]",-0.85,-0.85,{"v":1,"d":"1.00"},{"v":1.0000001995261918,"d":"1.00"},0,0,0,0.018,55.97,1,1,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0]
[91,56.02622,"C3H4O","2-Propyn-1-ol",null,null,"Central","Carbohydrate Metabolism","KEGG","Propanoate metabolism","map00640+C05986","C05986",{"$nulls":3},"107-19-7",1272,null,"TVDSBUOJIPERQY-UHFFFAOYSA-N","OCC#C",-0.37,-0.37,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":2.5118233373599877E-5,"d":"0.00"},0,0,0,0.018,56.03,1,1,null,-3.7,{"$nulls":5},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":-0.37,"d":"-0.370"},{"v":-0.37,"d":"-0.370"},-0.373,0,null,"Prop-2-yn-1-ol_Prop-2-yne-1-ol_Prop-2-in-1-ol_1-Hydroxy-2-propyne_1-Propyn-3-ol_1-Propyn-3-yl alcohol_2-Propynol_2-Propynyl alcohol_3-Hydroxy-1-propyne_3-Propynol_Ethynylcarbinol_NA 1986_Propargyl alcohol_Propynyl alcohol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[90,56.02622,"C3H4O","Acrolein",null,4,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Drug metabolism - cytochrome P450","map00982+C01471","C01471",null,null,"ACROLEIN","107-02-8",2434,null,"HGINCPLSRVDWNT-UHFFFAOYSA-N","C=CC=O",0.37,0.37,{"v":5.011872336272463e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},56.03,0,1,null,-4.3,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.374,0,null,"Acrylaldehyde_Acrylic aldehyde_Propenal",{"$nulls":6},"hsa","dme"]
[92,56.92807,"Ni","Ni2+",null,4,null,null,"KEGG_Metacyc_HMDB","factor 430 biosynthesis",null,"C00291",null,"HMDB02457","NI+2",null,49786,null,"PXHVJJICTQNCMI-UHFFFAOYSA-N","[Ni++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},57.94,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,null,"Nickel",{"$nulls":6},"hsa","dme"]
[93,57.05785,"C3H7N","Cyclopropylamine",{"$nulls":4},"KEGG_Metacyc","N-cyclopropylmelamine degradation",null,"C14150",null,null,"CPD-7406","765-30-0",null,null,"HTJDQJBWANPRPF-UHFFFAOYSA-N","NC1CC1",-0.16,-3.19,{"v":0.9264124438824264,"d":"0.93"},{"v":0,"d":"0.00"},0,0,0,0.018,57.06,1,1,null,10.1,{"$nulls":13},{"v":-3.18,"d":"-3.180"},{"v":-2.67,"d":"-2.670"},-1.252,0]
[94,57.92592,"Co","Co2+",null,4,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","adenosylcobalamin biosynthesis II (late cobalt incorporation) __ adenosylcobalamin biosynthesis I (early cobalt insertion)",null,"C00175",null,"HMDB00608","CO+2","22541-53-3",48828,null,"XLJKHNWPARRRJB-UHFFFAOYSA-N","[Co++]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0,null,"Cobalt",{"$nulls":6},"hsa","dme"]
[95,57.92592,"Co","Co1+",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00608","CO+1","7440-48-4",27638,null,"BFVNPAKTAJENJQ-UHFFFAOYSA-N","[Co+]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[96,57.92592,"Co","Co3+",null,4,null,null,"Metacyc",{"$nulls":5},"CO+3","22541-63-5",49415,null,"JAWGVVJVYSANRY-UHFFFAOYSA-N","[Co+3]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[97,57.95862,"ClNa","sodium chloride(aq)",{"$nulls":4},"Metacyc",{"$nulls":5},"NACL",null,26710,null,"FAPWRFPIFSIZLT-UHFFFAOYSA-M","[Na+][Cl-]",-0.87,-0.87,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},57.96,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.87,"d":"-0.870"},{"v":-0.87,"d":"-0.870"},-0.866,0]
[98,58.00548,"C2H2O2","Glyoxal",{"$nulls":4},"KEGG_Metacyc",null,null,"C14448",null,null,"CPD-8887","107-22-2",null,null,"LEQAOMBKQFMDFZ-UHFFFAOYSA-N","O=CC=O",null,null,{"v":1.584893192461111E-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},58.01,0,2,null,-7.8,{"$nulls":13},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},-0.004,0,null,"Oxalaldehyde_1,2-Ethanedione"]
[99,58.04187,"C3H6O","Acetone",null,4,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Synthesis and degradation of ketone bodies__Propanoate metabolism","map00072+C00207","C00207",null,"HMDB01659","ACETONE","67-64-1",2398,3745,"CSCPPACGZOOCGX-UHFFFAOYSA-N","CC(C)=O",0.11,0.11,{"v":6.309573444801943e-17,"d":"0.00"},{"v":3.162277660068379e-11,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-7.2,{"$nulls":5},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.11,"d":"0.110"},0.106,0,null,"Dimethyl ketone_2-Propanone","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[100,58.04187,"C3H6O","Propanal",null,4,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Toluene and xylene degradation","map00561+C00479","C00479",null,"HMDB03366","CPD-665","123-38-6",8468,6906,"NBBJYMSMWIIQGU-UHFFFAOYSA-N","CCC=O",0.32,0.32,{"v":1.258925411794166e-16,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-6.9,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":0.32,"d":"0.320"},{"v":0.32,"d":"0.320"},0.319,0,null,"Propionaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[101,58.04187,"C3H6O","Allyl alcohol",null,4,null,null,"KEGG_Metacyc",null,null,"C02001",null,null,"ALLYL-ALCOHOL","107-18-6",2604,null,"XXROGKLTLUQVRX-UHFFFAOYSA-N","OCC=C",0.21,0.21,{"v":5.0118723362475955E-12,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},1,0,0,0.017,58.04,1,1,null,-2.3,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0,null,"2-Propen-1-ol"]
[102,58.04187,"C3H6O","(R)-1,2-Epoxypropane",null,4,null,null,"KEGG_Metacyc","propylene degradation",null,"C11506",null,null,"R-12-EPOXYPROPANE","15448-47-2",302,null,"GOOHAUXETOMSMM-GSVOUGTGSA-N","C[C@@H]1CO1",0.37,0.37,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-4.2,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0]
[103,58.04187,"C3H6O","(S)-1,2-Epoxypropane",null,4,null,null,"KEGG_Metacyc","propylene degradation",null,"C11507",null,null,"S-12-EPOXYPROPANE","16088-62-3",369,null,"GOOHAUXETOMSMM-VKHMYHEASA-N","C[C@H]1CO1",0.37,0.37,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-4.2,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0]
[104,58.98297,"CHNS","Thiocyanate",null,4,null,null,"KEGG_Metacyc_HMDB","L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) __ thiocyanate degradation I __ thiocyanate degradation II",null,"C01755",null,"HMDB01453","HSCN","463-56-9",9550,null,"ZMZDMBWJUHKJPS-UHFFFAOYSA-N","SC#N",0.51,-0.63,{"v":0,"d":"0.00"},{"v":0.9999999968377223,"d":"1.00"},0,0,0,0.017,58.98,1,1,{"$nulls":7},{"v":0.5,"d":"0.50"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.637,0,null,"Thiocyanic acid",null,"Trypanocyc",null,"PfApicyc","Leishcyc",null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[105,59.03711,"C2H5NO","Aminoacetaldehyde",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430+C06735","C06735",null,null,"CPD-1772",null,2647,null,"LYIIBVSRGJSHAV-UHFFFAOYSA-N","NCC=O",-1.31,-4.32,{"v":0.0593509431027676,"d":"0.06"},{"v":2.5118863684138391E-8,"d":"0.00"},1,0,0,0.017,59.04,1,2,null,7.8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-3.54,"d":"-3.540"},{"v":-1.86,"d":"-1.860"},-1.333,0,null,null,"Central",{"$nulls":5},"hsa","dme",null,"Ecocyc"]
[107,59.03711,"C2H5NO","Acetaldehyde oxime",null,null,"Central","Amino Acid Metabolism","KEGG_HMDB","Cyanoamino acid metabolism","map00460+C02658","C02658",null,"HMDB03656",null,null,2384,6972,"FZENGILVLUJGJX-NSCUHMNNSA-N","C\\C=N\\O",-0.37,-0.57,{"v":1.9952583339051162E-6,"d":"0.00"},{"v":3.152309183260212E-3,"d":"0.00"},0,0,0,0.017,59.04,1,2,null,3.3,{"$nulls":5},{"v":11.5,"d":"11.50"},{"$nulls":7},{"v":-0.38,"d":"-0.380"},{"v":-0.37,"d":"-0.370"},-0.374,0,null,"Aldoxime","Central",{"$nulls":5},"hsa","dme"]
[106,59.03711,"C2H5NO","Acetamide",{"$nulls":4},"KEGG_Metacyc",null,null,"C06244",null,null,"ACETAMIDE","60-35-5",2385,null,"DLFVBJFMPXGRIB-UHFFFAOYSA-N","CC(N)=O",-1.03,-1.03,{"v":5.011872336021526e-11,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},0,0,0,0.017,59.04,1,1,null,-1.3,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-1.03,"d":"-1.030"},{"v":-1.03,"d":"-1.030"},{"v":-1.03,"d":"-1.030"},0]
[108,59.03711,"C2H5NO","NMF",{"$nulls":4},"KEGG_HMDB",null,null,"C11489",null,"HMDB01122",null,"123-39-7",7438,null,"ATHHXGZTWNVVOU-UHFFFAOYSA-N","CNC=O",-0.86,-0.86,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":3.1622775601683821E-8,"d":"0.00"},0,0,0,0.017,59.04,1,1,null,-0.8,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.855,0,null,"N-Methylformamide"]
[109,59.04835,"CH5N3","Guanidine",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01842","CPD0-1470","306-60-5",2514,6342,"ZRALSGWEFCBTJO-UHFFFAOYSA-N","NC(N)=N",-1.24,-3.65,{"v":0.9997488744373695,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.051,59.05,3,3,null,12.6,{"v":-3.2,"d":"-3.20"},{"$nulls":12},{"v":-3.65,"d":"-3.650"},{"v":-3.65,"d":"-3.650"},-3.622,0]
[110,59.0735,"C3H9N","Trimethylamine",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00565","C00565",null,"HMDB00906","TRIMETHYLAMINE","75-50-3",9732,3772,"GETQZCLCWQTVFV-UHFFFAOYSA-N","CN(C)C",0.19,-3.31,{"v":0.7992399910868981,"d":"0.80"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},59.07,0,1,null,9.6,{"$nulls":13},{"v":-3.21,"d":"-3.210"},{"v":-1.97,"d":"-1.970"},-0.486,0,null,"(CH3)3N_N,N-Dimethylmethanamine","Central",null,null,"pfa","lma",{"$nulls":4},"Ecocyc"]
[111,59.0735,"C3H9N","Isopropylamine",null,4,null,null,"KEGG_Metacyc","atrazine degradation III __ atrazine degradation I (aerobic) __ superpathway of atrazine degradation __ isopropylamine degradation",null,"C06748",null,null,"ISOPROPYLAMINE","75-31-0",6045,null,"JJWLVOIRVHMVIS-UHFFFAOYSA-N","CC(C)N",0.15,-2.89,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},0,0,0,0.017,59.07,1,1,null,10.4,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-2.58,"d":"-2.580"},-1.286,0,null,"2-Aminopropane_Monoisopropylamine_2-Propanamine"]
[112,59.0735,"C3H9N","propylamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-9379",null,39870,null,"WGYKZJWCGVVSQN-UHFFFAOYSA-N","CCCN",0.2,-2.78,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.017,59.07,1,1,null,10.2,{"$nulls":13},{"v":-2.77,"d":"-2.770"},{"v":-2.36,"d":"-2.360"},-0.979,0]
[113,59.96699,"COS","Carbonyl sulfide",null,4,null,null,"KEGG_Metacyc","carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic) __ carbon tetrachloride degradation III __ thiocyanate degradation II",null,"C07331",null,null,"CARBONYL-SULFIDE","463-58-1",3402,null,"JJWKPURADFRFRB-UHFFFAOYSA-N","O=C=S",0.83,0.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},59.97,0,1,{"$nulls":15},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0]
[114,60.02113,"C2H4O2","Acetate",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Taurine and hypotaurine metabolism__Aminophosphonate metabolism__Selenoamino acid metabolism__Heparan sulfate biosynthesis__Pyruvate metabolism","map00010+C00033","C00033","LMFA01010002","HMDB00042","ACET","64-19-7",15366,3206,"QTBSBXVTEAMEQO-UHFFFAOYSA-N","CC(O)=O",-0.22,-0.26,{"v":0,"d":"0.00"},{"v":0.9999683782233667,"d":"1.00"},0,0,0,0.017,60.02,1,2,{"$nulls":7},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-1.22,"d":"-1.220"},{"v":-3,"d":"-3.000"},-3.704,0,null,"Acetic acid_Ethanoic acid_Glacial acetic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[115,60.02113,"C2H4O2","Glycolaldehyde",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Glyoxylate and dicarboxylate metabolism__Vitamin B6 metabolism__Folate biosynthesis","map00040+C00266","C00266",null,"HMDB03344","GLYCOLALDEHYDE","141-46-8",5474,3205,"WGCNASOHLSPBMP-UHFFFAOYSA-N","OCC=O",-1.2,-1.2,{"v":7.943598575002529e-13,"d":"0.00"},{"v":6.309546223590193E-6,"d":"0.00"},1,0,0,0.017,60.02,1,2,null,-3.1,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-1.2,"d":"-1.200"},{"v":-1.2,"d":"-1.200"},-1.199,0,null,"Hydroxyacetaldehyde","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[116,60.03236,"CH4N2O","Urea",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Pyrimidine metabolism__Atrazine degradation","map00330+C00086","C00086",null,"HMDB00294","UREA","57-13-6",9888,6,"XSQUKJJJFZCRTK-UHFFFAOYSA-N","NC(N)=O",-1.36,-1.36,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},0,0,0,0.033,60.03,2,1,null,-2.4,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-1.36,"d":"-1.360"},{"v":-1.36,"d":"-1.360"},-1.364,0,null,"Carbamide","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[117,60.05752,"C3H8O","Propan-2-ol",null,4,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Propanoate metabolism","map00640+C01845","C01845",null,"HMDB00863","ISO-PROPANOL","67-63-0",8467,4192,"KFZMGEQAYNKOFK-UHFFFAOYSA-N","CC(C)O",0.25,0.25,{"v":1.584893192435992e-11,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},0,0,0,0.017,60.06,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.255,0,null,"2-Propanol_Isopropanol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[118,60.05752,"C3H8O","Propane-1-ol",null,4,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561+C05979","C05979",null,"HMDB00820","PROPANOL","71-23-8",8472,5783,"BDERNNFJNOPAEC-UHFFFAOYSA-N","CCCO",0.36,0.36,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},1,0,0,0.017,60.06,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":0.36,"d":"0.360"},0.361,0,null,"Propanol_1-Propanol_Propan-1-ol_Propyl alcohol_1-Hydroxypropane_Ethylcarbinol_n-Propanol_n-Propyl alcohol_Optal_Osmosol extra_UN 1274","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[119,60.06875,"C2H8N2","ethylenediamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3682","333-18-6",null,null,"PIICEJLVQHRZGT-UHFFFAOYSA-N","NCCN",-1.4,-7.36,{"v":0.8435634592824478,"d":"0.84"},{"v":0,"d":"0.00"},1,0,0,0.033,60.07,2,2,null,9.7,{"v":7,"d":"7.00"},{"$nulls":12},{"v":-5.91,"d":"-5.910"},{"v":-3.78,"d":"-3.780"},-2.191,0]
[120,60.99257,"CHO3","HCO3-",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation I __ 2,4-dinitrotoluene degradation __ 4-toluenecarboxylate degradation __ biotin biosynthesis III __ biotin biosynthesis I __ incomplete reductive TCA cycle __ itaconate biosynthesis __ methylmalonyl pathway",null,"C00288",null,"HMDB00595","HCO3","144-55-8",5589,null,"BVKZGUZCCUSVTD-UHFFFAOYSA-M","OC([O-])=O",0.25,0.25,{"v":0,"d":"0.00"},{"v":2.0232460250389805,"d":"2.02"},0,0,0,0.016,60.99,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":6.1,"d":"6.10"},{"v":10.6,"d":"10.60"},{"$nulls":6},{"v":0.14,"d":"0.140"},{"v":-1.11,"d":"-1.110"},-2.607,0,null,"Bicarbonate_Hydrogencarbonate acid carbonate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[121,60.99862,"CH3NS","thioformamide",null,4,null,null,"Metacyc",{"$nulls":5},"THIOFORMAMIDE",{"$nulls":3},"CYEBJEDOHLIWNP-UHFFFAOYSA-N","NC=S",0.07,-1.56,{"v":0.9999999205671828,"d":"1.00"},{"v":0.9999999999999875,"d":"1.00"},0,0,0,0.016,61,1,0,null,16.1,{"$nulls":5},{"v":-4.9,"d":"-4.90"},{"$nulls":7},{"v":-1.56,"d":"-1.560"},{"v":-1.56,"d":"-1.560"},{"v":-1.56,"d":"-1.560"},0]
[122,61.01638,"CH3NO2","Carbamate",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C01563","C01563",null,"HMDB03551","CARBAMATE","463-77-4",3386,6950,"KXDHJXZQYSOELW-UHFFFAOYSA-N","NC(O)=O",-0.56,-0.7,{"v":0,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},0,0,0,0.033,61.02,2,2,{"$nulls":7},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-2.14,"d":"-2.140"},{"v":-3.76,"d":"-3.760"},-4.074,0,null,"Carbamic acid_Aminoformic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[123,61.01638,"CH3NO2","nitromethane",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8133",{"$nulls":3},"LYGJENNIWJXYER-UHFFFAOYSA-N","C[N+]([O-])=O",0.29,0.02,{"v":1,"d":"1.00"},{"v":1.8336624691834378,"d":"1.83"},0,0,0,{"v":0,"d":"0.000"},61.02,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":8.3,"d":"8.30"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":-0.03,"d":"-0.030"},-0.751,0]
[124,61.05276,"C2H7NO","Ethanolamine",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism__Glycerophospholipid metabolism","map00440+C00189","C00189",null,"HMDB00149","ETHANOL-AMINE","141-43-5",4880,3207,"HZAXFHJVJLSVMW-UHFFFAOYSA-N","NCCO",-1.32,-4.35,{"v":0.7992399910900604,"d":"0.80"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,0.033,61.05,2,2,null,9.6,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-4.31,"d":"-4.310"},{"v":-3.42,"d":"-3.420"},-1.976,0,null,"Aminoethanol_2-Hydroxyethylamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[125,61.92233,"Cu","Cu+",null,4,null,null,"Metacyc",{"$nulls":5},"CU+",null,49552,null,"VMQMZMRVKUZKQL-UHFFFAOYSA-N","[Cu+]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,{"$nulls":11},"Ecocyc"]
[126,61.98782,"[NO3]-","Peroxynitrite",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02179","CPD0-1395",null,25941,null,"CMFNMSMUKZHDEY-UHFFFAOYSA-M","[O-]ON=O",0.32,0.32,{"v":3.4785054261852073E-15,"d":"0.00"},{"v":1.996034714380848,"d":"2.00"},1,0,0,{"v":0,"d":"0.000"},61.99,0,3,null,-5.5,{"v":-6.5,"d":"-6.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":-0.58,"d":"-0.580"},-1.794,0]
[127,61.99233,"C2H3Cl","Vinyl chloride",null,4,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06793","C06793",null,null,"VINYL-CHLORIDE","75-01-4",9990,null,"BZHJMEDXRYGGRV-UHFFFAOYSA-N","ClC=C",1.42,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},61.99,0,0,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.424,0,null,"Chloroethylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[128,62.0004,"CH2O3","Carbonic acid",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C01353","C01353",null,"HMDB03538","H2CO3","463-79-6",3401,6944,"BVKZGUZCCUSVTD-UHFFFAOYSA-N","OC(O)=O",0.25,0.25,{"v":0,"d":"0.00"},{"v":1.0232460250389808,"d":"1.02"},0,0,0,0.032,62,2,3,{"$nulls":7},{"v":6.1,"d":"6.10"},{"v":10.6,"d":"10.60"},{"$nulls":6},{"v":0.14,"d":"0.140"},{"v":-1.11,"d":"-1.110"},-2.607,0,null,"Dihydrogen carbonate_H2CO3","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[129,62.01163,"H2N2O2","Hyponitrite",{"$nulls":4},"KEGG_Metacyc",null,null,"C01818",null,null,"CPD-1541","14448-38-5",5838,null,"NFMHSPWHNQRFNR-UHFFFAOYSA-N","ONN=O",-0.41,-0.41,{"v":3.987412900171476e-10,"d":"0.00"},{"v":0.6131393320332647,"d":"0.61"},1,0,0,0.032,62.01,2,3,null,-0.4,{"v":-3.2,"d":"-3.20"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":8.8,"d":"8.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-0.41,"d":"-0.410"},{"v":-0.31,"d":"-0.310"},0.318,0,null,"Hyponitrous acid"]
[130,62.01679,"C2H3FO","Fluoroacetaldehyde",{"$nulls":4},"KEGG",null,null,"C15488",{"$nulls":3},"1544-46-3",null,null,"YYDWYJJLVYDJLV-UHFFFAOYSA-N","FCC=O",-0.31,-0.31,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0.003965285619152197,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},62.02,0,1,null,-7.6,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-0.31,"d":"-0.310"},{"v":-0.31,"d":"-0.310"},{"v":-0.31,"d":"-0.310"},0]
[131,62.01752,"BH3O3","borate",{"$nulls":4},"KEGG_Metacyc",null,null,"C12486",null,null,"BORATE",null,33118,null,"KGBXLFKZBHKPEV-UHFFFAOYSA-N","OB(O)O",-0.51,-0.51,{"v":1.503561700881807e-14,"d":"0.00"},{"v":0.6669332808505858,"d":"0.67"},0,0,0,0.048,62.02,3,3,null,-5.3,{"v":-5.3,"d":"-5.30"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":8.7,"d":"8.70"},{"v":12.1,"d":"12.10"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-0.51,"d":"-0.510"},{"v":-0.53,"d":"-0.530"},-0.981,0,null,"Boric acid"]
[132,62.01902,"C2H6S","Dimethyl sulfide",null,4,null,null,"KEGG_Metacyc_HMDB","superpathway of dimethylsulfoniopropionate degradation __ dimethylsulfoniopropionate degradation I (cleavage) __ dimethylsulfoxide degradation __ superpathway of dimethylsulfone degradation __ dimethylsulfoniopropionate degradation II (cleavage) ",null,"C00580",null,"HMDB02303","CPD-7670","75-18-3",4611,6603,"QMMFVYPAHWMCMS-UHFFFAOYSA-N","CSC",1.22,1.22,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.02,0,0,null,-9.9,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.22,"d":"1.220"},1.224,0,null,"Methyl sulfide_Methyl thioether",{"$nulls":3},"PfApicyc",null,null,"Humancyc",null,null,"Ecocyc"]
[133,62.01902,"C2H6S","ethanethiol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-10467",{"$nulls":3},"DNJIEGIFACGWOD-UHFFFAOYSA-N","CCS",0.88,1.09,{"v":3.162277660168379e-19,"d":"0.00"},{"v":0.059350943102767686,"d":"0.06"},0,0,0,0.016,62.02,1,0,null,-9.5,{"$nulls":5},{"v":10.2,"d":"10.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.067,0]
[134,62.03678,"C2H6O2","Ethylene glycol",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation__Glyoxylate and dicarboxylate metabolism","map00625+C01380","C01380",null,null,"GLYCOL","107-21-1",5473,null,"LYCAIKOWRPUZTN-UHFFFAOYSA-N","OCCO",-1.21,-1.21,{"v":3.990524629929803e-12,"d":"0.00"},{"v":1.6247013960491172E-6,"d":"0.00"},1,0,0,0.032,62.04,2,2,null,-2.7,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.21,"d":"-1.210"},-1.209,0,null,"1,2-Ethanediol_Ethane-1,2-diol",null,"TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[135,62.92187,"Zn","Zn2+",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C00038",null,"HMDB01303","ZN+2","7440-66-6",29105,null,"HCHKCACWOHOZIP-UHFFFAOYSA-N","[Zn++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},63.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,null,"Zinc_Zn(II)",{"$nulls":6},"hsa","dme"]
[136,62.9296,"Cu","Copper",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C00070",null,"HMDB00657","CU+2","7440-50-8",3874,null,"RYGMFSIKBFXOCR-UHFFFAOYSA-N","[Cu++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,null,"Cu+_Cu2+_Cu(II)",{"$nulls":6},"hsa",null,null,"Ecocyc"]
[137,62.99564,"HNO3","Nitrate",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00244","C00244",null,"HMDB02878","NITRATE","7697-37-2",7580,3208,"GRYLNZFGIOXLOG-UHFFFAOYSA-N","O[N+]([O-])=O",0.03,-2.35,{"v":1.0000000000000009,"d":"1.00"},{"v":1.9999999999601892,"d":"2.00"},0,0,0,0.016,63,1,3,1,-6.1,{"v":-10,"d":"-10.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":-1.4,"d":"-1.40"},{"$nulls":7},{"v":-2.35,"d":"-2.350"},{"v":-2.35,"d":"-2.350"},-2.348,0,null,"Nitric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","hsa","dme",null,"Ecocyc"]
[138,63.9619,"O2S","Sulfur dioxide",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc","Cysteine metabolism","map00270+C09306","C09306",null,null,"SULFUR-DIOXIDE","7446-09-05",9351,null,"RAHZWNYVWXNFOC-UHFFFAOYSA-N","O=S=O",0.32,0.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},63.96,0,2,{"$nulls":15},{"v":0.32,"d":"0.320"},{"v":0.32,"d":"0.320"},0.317,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[139,63.97142,"HO2P","hypophosphite",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3704","10039-56-2",44951,null,"GQZXNSPRSGFJLY-UHFFFAOYSA-M","OP=O",-0.59,-2.85,{"v":0,"d":"0.00"},{"v":0.9999999999999206,"d":"1.00"},0,0,0,0.016,63.97,1,2,{"$nulls":7},{"v":-4.1,"d":"-4.10"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.851,0]
[140,64.96678,"CKN","potassium cyanide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7082",null,33191,null,"YUZRZFQHUCKACF-UHFFFAOYSA-N","[K+][C-]#N",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},847.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[141,65.98707,"H3O2P","Phosphinate",{"$nulls":3},"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C05339",null,null,"CPD-27","6303-21-5",8138,null,"ACVYVLVWPXVTIT-UHFFFAOYSA-N","[O-]P=O",-0.59,-2.85,{"v":0,"d":"0.00"},{"v":1.9999999999999205,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},62.96,0,2,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-4.1,"d":"-4.10"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.851,0,null,"Phosphinic acid_Hypophosphorous acid_Hyopophosphite"]
[142,67.0422,"C4H5N","crotononitrile",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8861",{"$nulls":3},"NKKMVIVFRUYPLQ-UHFFFAOYSA-N","CC=CC#N",1.27,1.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},67.04,0,1,{"$nulls":15},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.144,0]
[143,67.96651,"HO2Cl","Chlorite",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C01486",null,"HMDB02077","CHLORITE",null,3618,null,"QBWCMBCROVPCKQ-UHFFFAOYSA-N","O[Cl]=O",0.18,-2.2,{"v":0,"d":"0.00"},{"v":0.9999999999999749,"d":"1.00"},0,0,0,0.015,67.97,1,2,{"$nulls":7},{"v":-4.6,"d":"-4.60"},{"$nulls":7},{"v":-2.2,"d":"-2.200"},{"v":-2.2,"d":"-2.200"},-2.197,0]
[144,68.02622,"C4H4O","3-Butyn-1-al",null,null,"Central","Carbohydrate Metabolism","KEGG_HMDB","Butanoate metabolism","map00650+C06145","C06145",null,"HMDB06853",null,"52844-23-2",null,null,"OGQNOIVDVXRWRE-UHFFFAOYSA-N","O=CCC#C",-0.13,-0.13,{"v":6.309573444801943e-17,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},68.03,0,1,null,-7.2,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.127,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[145,68.02622,"C4H4O","Furan",null,4,null,null,"KEGG",null,null,"C14275",{"$nulls":3},"110-00-9",34767,null,"YLQBMQCUIZJEEH-UHFFFAOYSA-N","c1ccoc1",1.11,1.11,{"v":9.99999999999e-13,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},68.03,0,0,null,-3,{"$nulls":13},{"v":1.11,"d":"1.110"},{"v":1.11,"d":"1.110"},1.113,0]
[146,68.03745,"C3H4N2","Imidazole",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C01589",null,"HMDB01525","IMIDAZOLE-RING","288-32-4",5872,4190,"RAXXELZNTBOGNW-UHFFFAOYSA-N","N1C=CN=C1",-0.15,-0.74,{"v":0.009900990099009901,"d":"0.01"},{"v":3.9809132225250454E-5,"d":"0.00"},0,1,0,0.015,68.04,1,1,null,7,{"$nulls":5},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.7,"d":"-0.700"},{"v":-0.24,"d":"-0.240"},-0.148,0,null,"Glyoxaline_1,3-Diazole"]
[147,68.03745,"C3H4N2","Pyrazole",null,4,null,null,"KEGG_Metacyc","beta-pyrazole-1-ylalanine biosynthesis",null,"C00481",null,null,"PYRAZOLE","288-13-1",8658,null,"WTKZEGDFNFYCGP-UHFFFAOYSA-N","N1C=CC=N1",0.28,0.26,{"v":1.5848929412725107E-7,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},0,1,0,0.015,68.04,1,1,null,2.2,{"$nulls":5},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.28,"d":"0.280"},0.277,0,null,"1,2-Diazole"]
[148,68.0626,"C5H8","Isoprene",null,4,null,null,"KEGG_Metacyc",null,null,"C16521",null,null,"CPD-9436","78-79-5",35194,null,"RRHGJUQNOFWUDK-UHFFFAOYSA-N","CC(=C)C=C",1.81,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},68.06,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.877,0,null,"2-Methyl-1,3-butadiene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[149,69.05785,"C4H7N","1-Pyrroline",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C15668","C15668",null,"HMDB12497","CPD-6124","5724-81-2",36781,null,"ZVJHJDDKYZXRJI-UHFFFAOYSA-N","C1CC=NC1",0.08,-3.33,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,null,8.7,{"$nulls":13},{"v":-2.9,"d":"-2.900"},{"v":-1.21,"d":"-1.210"},-0.087,0,null,"3,4-Dihydro-2H-pyrrole","Central","Trypanocyc",{"$nulls":4},"Humancyc"]
[150,69.05785,"C4H7N","Isobutyronitrile",null,6.513592974425713,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02420",null,null,"CPD-4864","78-82-0",null,null,"LRDFRRGEGBBSRN-UHFFFAOYSA-N","CC(C)C#N",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.078,0]
[151,70.00548,"C3H2O2","Propynoate",null,9.859934212774245,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410+C00804","C00804",null,"HMDB06804","CPD-661","471-25-0",8503,4117,"UORVCLMRJXCDCP-UHFFFAOYSA-N","C#CC(O)=O",0.1,-1.42,{"v":0,"d":"0.00"},{"v":0.99999990000001,"d":"1.00"},0,0,0,0.014,70.01,1,2,{"$nulls":7},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.12,"d":"-3.120"},{"v":-3.43,"d":"-3.430"},{"v":-3.43,"d":"-3.430"},0,null,"Propiolic acid_Acetylenecarboxylic acid_Acetylenemonocarboxylate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[152,70.04187,"C4H6O","3-Butyn-1-ol",null,7.473720726052042,"Central","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650+C06146","C06146",{"$nulls":3},"927-74-2",1460,null,"OTJZCIYGRUNXTP-UHFFFAOYSA-N","OCCC#C",-0.08,-0.08,{"v":6.309573444762132e-12,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},1,0,0,0.014,70.04,1,1,null,-2.2,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.085,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[153,70.04187,"C4H6O","crotonaldehyde",null,6.410958423786064,null,null,"Metacyc",{"$nulls":5},"CPD-7600",{"$nulls":3},"MLUCVPSAIODCQM-NSCUHMNNSA-N","CC=CC=O",0.52,0.76,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},70.04,0,1,null,-4.1,{"$nulls":13},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.761,0]
[154,70.04187,"C4H6O","but-3-en-2-one",null,6.36369653119913,null,null,"Metacyc","DMNT biosynthesis",{"$nulls":4},"CPD-8847",null,48058,null,"FUSUHKVFWTUUBE-UHFFFAOYSA-N","CC(=O)C=C",1.13,0.86,{"v":1.995262314968843e-14,"d":"0.00"},{"v":1.2589254117783224E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},70.04,0,1,null,-4.7,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.863,0]
[155,70.0531,"C3H6N2","beta-Aminopropionitrile",null,10.24757708209388,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Cyanoamino acid metabolism","map00410+C05670","C05670",null,"HMDB04101","BETA-AMINOPROPIONITRILE","151-18-8",10351,7017,"AGSPXMVUFBBBMO-UHFFFAOYSA-N","NCCC#N",-0.85,-3.87,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.014,70.05,1,2,null,10.2,{"$nulls":13},{"v":-3.12,"d":"-3.120"},{"v":-1.43,"d":"-1.430"},-0.882,0,null,"3-Aminopropiononitrile","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[156,70.0531,"C3H6N2","alpha-Aminopropiononitrile",null,8.129942616624776,"Central","Amino Acid Metabolism","KEGG","Cyanoamino acid metabolism","map00460+C05714","C05714",{"$nulls":4},10212,null,"UAMZETBJZRERCQ-UHFFFAOYSA-N","CC(N)C#N",-0.52,-3.3,{"v":0.003965285619152197,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.014,70.05,1,2,null,6.6,{"$nulls":13},{"v":-1.69,"d":"-1.690"},{"v":-0.59,"d":"-0.590"},-0.523,0,null,null,"Central","TBR",null,null,"lma","tcr","hsa","dme"]
[157,70.0531,"C3H6N2","2-pyrazoline",null,8.108465262633054,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"2-PYRAZOLINE",{"$nulls":3},"MCGBIXXDQFWVDW-UHFFFAOYSA-N","C1CC=NN1",-0.28,-1.67,{"v":3.9809132225250454E-5,"d":"0.00"},{"v":1.2589254117783224E-11,"d":"0.00"},0,0,0,0.014,70.05,1,2,null,4.6,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":-0.56,"d":"-0.560"},{"v":-0.51,"d":"-0.510"},-0.504,0]
[158,70.07825,"C5H10","butylene",null,5.547197604293178,null,null,"Metacyc",{"$nulls":5},"CPD-9111",{"$nulls":3},"YWAKXRMUMFPDSH-UHFFFAOYSA-N","CCCC=C",2.27,2.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},70.08,0,0,{"$nulls":15},{"v":2.38,"d":"2.380"},{"v":2.38,"d":"2.380"},2.383,0]
[159,71.03711,"C3H5NO","Acrylamide",null,7.59277370198755,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Styrene degradation","map00643+C01659","C01659",null,"HMDB04296","ACRYLAMIDE","79-06-1",2441,null,"HRPVXLWXLXDGHG-UHFFFAOYSA-N","NC(=O)C=C",-0.27,-0.27,{"v":6.3095734049912264E-9,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},1,0,0,0.014,71.04,1,1,null,0.8,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.274,0,null,"2-Propenamide",null,"Trypanocyc"]
[160,71.0735,"C4H9N","3-Buten-1-amine",null,9.64629825690744,null,null,"KEGG",null,null,"C12244",{"$nulls":6},"ASVKKRLMJCWVQF-UHFFFAOYSA-N","NCCC=C",0.39,-2.64,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},2,0,0,0.014,71.07,1,1,null,10.2,{"$nulls":13},{"v":-2.63,"d":"-2.630"},{"v":-2.19,"d":"-2.190"},-0.802,0]
[161,71.0735,"C4H9N","pyrrolidine",null,12.542567872246153,null,null,"Metacyc",{"$nulls":5},"PYRROLIDINE","123-75-1",null,null,"RWRDLPDLKQPQOW-UHFFFAOYSA-O","C1CCNC1",0.12,-3.03,{"v":0.9960347143808478,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.014,71.07,1,1,null,11.4,{"$nulls":13},{"v":-3.03,"d":"-3.030"},{"v":-2.96,"d":"-2.960"},-2.132,0]
[162,72.00337,"C3H4S","thioacrolein",null,5.999202858503467,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9293",{"$nulls":3},"GPRPXLGCWOJFQZ-UHFFFAOYSA-N","C=CC=S",1.39,1.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72,0,0,{"$nulls":15},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.705,0]
[164,72.02113,"C3H4O2","Methylglyoxal",null,6.6858321850203,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Pyruvate metabolism","map00260+C00546","C00546",null,"HMDB01167","METHYL-GLYOXAL","78-98-8",6875,3211,"AIJULSRZWUXGPQ-UHFFFAOYSA-N","CC(=O)C=O",0.2,0.2,{"v":1e-17,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.02,0,2,null,-8,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},0.196,0,null,"Pyruvaldehyde_Pyruvic aldehyde_2-Ketopropionaldehyde_2-Oxopropanal","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[163,72.02113,"C3H4O2","Propenoate",null,8.92761055522041,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Styrene degradation","map00643+C00511","C00511","LMFA01030193",null,"ACRYLATE","79-10-7",8487,null,"NIXOWILDQLNWCW-UHFFFAOYSA-N","OC(=O)C=C",0.53,0.51,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},1,0,0,0.014,72.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.32,"d":"-0.320"},{"v":-2.09,"d":"-2.090"},-2.926,0,null,"Acrylic acid_Acrylate_2-Propenoic acid_Vinylformic acid",null,"Trypanocyc"]
[165,72.02113,"C3H4O2","enolaldehyde",null,8.299611030912567,null,null,"Metacyc",{"$nulls":5},"CPD-10807",{"$nulls":4},"OC(=C)C=O",-0.73,-0.14,{"v":1.5011872336272704E-15,"d":"0.00"},{"v":0.9900990099009901,"d":"0.99"},1,0,0,0.014,72.02,1,2,null,-6,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":7,"d":"7.00"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.68,"d":"-0.680"},-2.119,0]
[166,72.02113,"C3H4O2","Malondialdehyde",null,7.69752306183317,null,null,"HMDB",{"$nulls":4},"HMDB06112",{"$nulls":4},"WSMYVTOQOOLQHP-UHFFFAOYSA-N","O=CCC=O",-0.65,-0.65,{"v":1.7433825117072217E-16,"d":"0.00"},{"v":0.995013121263312,"d":"1.00"},2,0,0,{"v":0,"d":"0.000"},72.02,0,2,null,-6.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":6.7,"d":"6.70"},{"$nulls":7},{"v":-0.68,"d":"-0.680"},{"v":-1.44,"d":"-1.440"},-2.913,0]
[167,72.05752,"C4H8O","Butanal",null,6.170501900724713,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C01412","C01412",null,"HMDB03543","BUTANAL","123-72-8",3233,6947,"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","CCCC=O",0.76,0.76,{"v":1.258925411794166e-16,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-6.9,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.763,0,null,"Butyraldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[168,72.05752,"C4H8O","Methyl ethyl ketone",null,6.389557456406961,null,null,"KEGG_Metacyc_HMDB","lotaustralin degradation",null,"C02845",null,"HMDB00474","MEK","78-93-3",6858,5461,"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","CCC(C)=O",0.81,0.81,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.9952623149290722E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-7.3,{"$nulls":5},{"v":19.7,"d":"19.70"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.807,0,null,"Ethyl methyl ketone_2-Butanone_MEK"]
[169,72.05752,"C4H8O","isobutanal",null,6.364156394107187,null,"Amino Acid Metabolism","Metacyc","valine degradation II",{"$nulls":4},"CPD-7000",null,48943,null,"AMIMRNSIRUDHCM-UHFFFAOYSA-N","CC(C)C=O",0.61,0.86,{"v":9.999999999999999e-17,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-7,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.862,0]
[170,72.05752,"C4H8O","Tetrahydrofuran",null,6.788373538086384,null,null,"HMDB",{"$nulls":4},"HMDB00246",{"$nulls":4},"WYURNTSHIVDZCO-UHFFFAOYSA-N","C1CCOC1",0.53,0.53,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-4.1,{"$nulls":13},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0]
[171,72.06875,"C3H8N2","pyrazolidine",null,9.14370692707367,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"PYRAZOLIDINE",null,33138,null,"USPWKWBDZOARPV-UHFFFAOYSA-N","C1CNNC1",-0.31,-2.95,{"v":6.3055948843989329E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.028,72.07,2,2,null,5.8,{"v":-4,"d":"-4.00"},{"$nulls":12},{"v":-1.18,"d":"-1.180"},{"v":-0.71,"d":"-0.710"},-0.698,0]
[172,72.0939,"C5H12","n-pentane",null,5.445723756840333,null,null,"Metacyc",{"$nulls":5},"CPD-9285",null,37830,null,"OFBQJSOFQDEBGM-UHFFFAOYSA-N","CCCCC",2.49,2.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.09,0,0,{"$nulls":15},{"v":2.69,"d":"2.690"},{"v":2.69,"d":"2.690"},2.687,0]
[173,73.01638,"C2H3NO2","Iminoglycine",null,10.596180787499085,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","map00730+C15809","C15809",null,null,"CPD-12279","4472-12-02",53647,null,"TVMUHOAONWHJBV-UHFFFAOYSA-N","OC(=O)C=N",-0.77,-0.69,{"v":1.9952583339051162E-6,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},1,0,0,0.027,73.02,2,3,null,3.3,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.97,"d":"-1.970"},{"v":-3.45,"d":"-3.450"},-3.644,0,null,"Iminoacetic acid",{"$nulls":3},"pfa","lma",null,"hsa","dme"]
[174,73.05276,"C3H7NO","Aminoacetone",null,8.091559014246528,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C01888","C01888",null,"HMDB02134","AMINO-ACETONE","298-08-8",2648,6502,"BCDGQXUMWHRQCB-UHFFFAOYSA-N","CC(=O)CN",-0.82,-3.83,{"v":0.05935094310276759,"d":"0.06"},{"v":5.0118723111538509E-9,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,7.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-3.08,"d":"-3.080"},{"v":-1.39,"d":"-1.390"},-0.847,0,null,"1-Amino-2-propanone","Central","Trypanocyc_TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[176,73.05276,"C3H7NO","beta-Aminopropion aldehyde",null,10.361053405259641,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism","map00410+C05665","C05665",null,"HMDB01106","CPD-6082",{"$nulls":3},"PCXDJQZLDDHMGX-UHFFFAOYSA-N","NCCC=O",-1.07,-4.1,{"v":0.8336624691834379,"d":"0.83"},{"v":6.3095336343360749E-6,"d":"0.00"},2,0,0,0.014,73.05,1,2,null,9.7,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":-4.07,"d":"-4.070"},{"v":-3.28,"d":"-3.280"},-1.826,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[175,73.05276,"C3H7NO","N,N-Dimethylformamide",null,7.448753990213735,null,null,"KEGG_Metacyc_HMDB",null,null,"C03134",null,"HMDB01888","CPD-581","68-12-2",7076,null,"ZMXDDKWLCZADIW-UHFFFAOYSA-N","CN(C)C=O",-0.63,-0.63,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},73.05,0,1,null,-0.6,{"$nulls":13},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.632,0,null,"N,N-Dimethylmethanamide_DMF"]
[177,73.05276,"C3H7NO","Acetone oxime",null,7.685131663905565,null,null,"KEGG_Metacyc",null,null,"C01995",null,null,"ACETONE-OXIME","127-06-0",2400,null,"PXAJQJMDEXJWFB-UHFFFAOYSA-N","CC(C)=NO",0.12,-0.07,{"v":1.5848906805786636E-6,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},0,0,0,0.014,73.05,1,2,null,3.2,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.12,"d":"0.120"},0.115,0,null,"Acetoxime"]
[178,73.05276,"C3H7NO","L-2-aminopropionaldehyde",null,8.109151825145638,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9375",{"$nulls":3},"QPMCUNAXNMSGTK-VKHMYHEASA-O","CC(N)C=O",-0.95,-3.76,{"v":0.09090909090909094,"d":"0.09"},{"v":9.9999999000000018E-9,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":17,"d":"17.00"},{"$nulls":7},{"v":-3.17,"d":"-3.170"},{"v":-1.47,"d":"-1.470"},-0.783,0]
[179,73.05276,"C3H7NO","propionamide",null,7.62868143457435,null,null,"Metacyc",{"$nulls":5},"PROPIONAMIDE",null,45422,null,"QLNJFJADRCOGBJ-UHFFFAOYSA-N","CCC(N)=O",-0.4,-0.33,{"v":9.999999999e-11,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},1,0,0,0.014,73.05,1,1,null,-1,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},0]
[180,73.064,"C2H7N3","Methylguanidine",null,18.50674678931316,null,null,"KEGG_Metacyc_HMDB","creatinine degradation III",null,"C02294",null,"HMDB01522","CPD-593","471-29-4",6876,3768,"CHJJGSNFBQVOTG-UHFFFAOYSA-N","CNC(N)=N",-0.96,-3.37,{"v":0.9998415359215304,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.041,73.06,3,3,null,12.8,{"v":-0.9,"d":"-0.90"},{"$nulls":12},{"v":-3.38,"d":"-3.380"},{"v":-3.37,"d":"-3.370"},-3.356,0]
[181,73.08915,"C4H11N","2-Methylpropanamine",null,9.999003459681868,null,null,"KEGG_Metacyc",null,null,"C02787",null,null,"CPD-630","78-81-9",1211,null,"KDSNLYIMUZNERS-UHFFFAOYSA-N","CC(C)CN",0.62,-2.41,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.2,{"$nulls":13},{"v":-2.41,"d":"-2.410"},{"v":-2.01,"d":"-2.010"},-0.635,0,null,"2-Methyl-1-propanamine_Isobutylamine"]
[182,73.08915,"C4H11N","butylamine",null,9.393669357882883,null,null,"Metacyc",{"$nulls":5},"BUTYLAMINE","109-73-9",null,null,"HQABUPZFAYXKJW-UHFFFAOYSA-O","CCCCN",0.59,-2.33,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},2,0,0,0.014,73.09,1,1,null,10.2,{"$nulls":13},{"v":-2.33,"d":"-2.330"},{"v":-1.91,"d":"-1.910"},-0.527,0]
[183,73.08915,"C4H11N","sec-butylamine",null,10.19674133527974,null,null,"Metacyc",{"$nulls":5},"CPD-3627","13952-84-6",null,null,"BHRZNVHARXXAHW-UHFFFAOYSA-N","CCC(C)N",0.61,-2.36,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.4,{"$nulls":13},{"v":-2.36,"d":"-2.360"},{"v":-2.07,"d":"-2.070"},-0.773,0]
[184,73.08915,"C4H11N","diethylamine",null,9.991605197079785,null,null,"Metacyc",{"$nulls":5},"DIETHYLAMINE","109-89-7",null,null,"HPNMFZURTQLUMO-UHFFFAOYSA-O","CCNCC",0.48,-2.72,{"v":0.975496632449664,"d":"0.98"},{"v":0,"d":"0.00"},2,0,0,0.014,73.09,1,1,null,10.6,{"$nulls":13},{"v":-2.72,"d":"-2.720"},{"v":-2.39,"d":"-2.390"},-1.063,0]
[185,73.08915,"C4H11N","tetramethylammonium",null,13.589185711329431,null,null,"Metacyc",{"$nulls":5},"CPD-7679","51-92-3",46020,null,"QEMXHQIAXOOASZ-UHFFFAOYSA-N","C[N+](C)(C)C",-4.42,-3.97,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.1,0,0,1,{"$nulls":14},{"v":-3.97,"d":"-3.970"},{"v":-3.97,"d":"-3.970"},-3.972,0]
[186,73.91432,"As","As+5",null,8.429422019726255,null,null,"Metacyc",{"$nulls":5},"AS+5",null,35829,null,"HAYXDMNJJFVXCI-UHFFFAOYSA-N","[As+5]",0.75,0.75,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.92,0,0,1,{"$nulls":14},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0]
[187,73.92118,"[Ge]4+","Germanium",null,23.067511693202448,null,null,"HMDB",null,null,"C15472",null,"HMDB02501",null,"7440-56-4",30441,null,"CULSIAXQVSZNSV-UHFFFAOYSA-N","[Ge+4]",{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":4,"d":"4.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},72.64,0,0,4,{"$nulls":14},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},0]
[188,73.96807,"H2O2Ca","Calcium hydroxide",null,10.088925181875888,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12277",{"$nulls":3},"1305-62-0",31341,null,"AXCZMVOFGPJBDE-UHFFFAOYSA-L","[OH-].[OH-].[Ca++]",-0.85,-0.85,{"v":1,"d":"1.00"},{"v":1.0000001995261918,"d":"1.00"},0,0,0,0.014,73.97,1,1,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0]
[189,73.97006,"CNOS","Hypothiocyanite",null,6.8292937596840355,null,null,"HMDB",{"$nulls":4},"HMDB12974",null,"63296-34-4",null,null,"ZCZCOXLLICTZAH-UHFFFAOYSA-M","[O-]SC",0.45,0.45,{"v":1.0964781961419807E-12,"d":"0.00"},{"v":2.398827164633925E-6,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},{"v":63.1,"d":"63.10"},0,1,null,-2.96,{"$nulls":5},14.62,{"$nulls":7},0.452,0.452,0.452,0]
[190,74.0004,"C2H2O3","Glyoxylate",null,9.57532103476819,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Caffeine metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__1,4-Dichlorobenzene degradation__Glyoxylate and dicarboxylate metabolism__C5-Branched dibasic acid metabolism","map00230+C00048","C00048",null,"HMDB00119","GLYOX","298-12-4",5509,3213,"HHLFWLYXYJOTON-UHFFFAOYSA-N","OC(=O)C=O",-0.13,-1.08,{"v":6.309573444801943e-19,"d":"0.00"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.014,74,1,3,null,-9.2,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.64,"d":"-3.640"},-3.663,0,null,"Glyoxalate_Glyoxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[191,74.01565,"C6H2","Triacetylene",null,6.582707618331058,null,null,"KEGG",null,null,"C08463",{"$nulls":3},"3161-99-7",9662,null,"MZHROOGPARRVHS-UHFFFAOYSA-N","C#CC#CC#C",0.94,0.94,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.02,0,0,{"$nulls":15},{"v":0.94,"d":"0.940"},{"v":0.94,"d":"0.940"},0.936,0,null,"1,3,5-Hexatriyne"]
[192,74.03678,"C3H6O2","Propanoate",null,8.969404038262018,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism__Ethylbenzene degradation__Nicotinate and nicotinamide metabolism","map00640+C00163","C00163","LMFA01010003","HMDB00237","PROPIONATE","79-09-4",30768,3215,"XBDQKXXYIPTUBI-UHFFFAOYSA-N","CCC(O)=O",0.48,0.45,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},1,0,0,0.014,74.04,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":-0.34,"d":"-0.340"},{"v":-2.12,"d":"-2.120"},-2.976,0,null,"Propionate_Propanoic acid_Propionic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[193,74.03678,"C3H6O2","(S)-Lactaldehyde",null,7.8260965912899,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051+C00424","C00424",null,"HMDB03052","LACTALD","598-35-6",421,3214,"BSABBBMNWQWLLU-VKHMYHEASA-N","C[C@H](O)C=O",-0.63,-0.63,{"v":6.309824633441113e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"L-Lactaldehyde_L-2-Hydroxypropionaldehyde","Central","TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[194,74.03678,"C3H6O2","Hydroxyacetone",null,7.880891459270277,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C05235","C05235",null,"HMDB06961","ACETOL","116-09-6",5796,null,"XLSMFKSTNGKWQX-UHFFFAOYSA-N","CC(=O)CO",-0.71,-0.71,{"v":5.012030825589448e-13,"d":"0.00"},{"v":1.2590354556027861E-5,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.3,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":17.9,"d":"17.90"},{"$nulls":6},{"v":-0.71,"d":"-0.710"},{"v":-0.71,"d":"-0.710"},-0.711,0,null,"Acetol_1-Hydroxy-2-propanone_2-Ketopropyl alcohol_Acetone alcohol_Pyruvinalcohol_Pyruvic alcohol_Methylketol","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[195,74.03678,"C3H6O2","3-Hydroxypropanal",null,7.692578635495782,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561+C00969","C00969",null,"HMDB03453","HYDROXYPROPANAL","2134-29-4",1552,6935,"AKXKFZDCRYJKTF-UHFFFAOYSA-N","OCCC=O",-0.96,-0.96,{"v":3.981171705519121E-12,"d":"0.00"},{"v":4.0060320805305693E-5,"d":"0.00"},2,0,0,0.014,74.04,1,2,null,-2.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-0.96,"d":"-0.960"},-0.962,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[196,74.03678,"C3H6O2","(R)-Lactaldehyde",null,7.8260965912899,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051+C00937","C00937",null,"HMDB06458","CPD-358",null,340,null,"BSABBBMNWQWLLU-GSVOUGTGSA-N","C[C@@H](O)C=O",-0.63,-0.63,{"v":6.309824633441113e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"D-Lactaldehyde_D-2-Hydroxypropionaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[197,74.03678,"C3H6O2","Glycidol",null,7.857817579224168,null,null,"KEGG",null,null,"C10920",{"$nulls":3},"556-52-5",5459,null,"CTKINSOISVBQLD-UHFFFAOYSA-N","OCC1CO1",-0.68,-0.68,{"v":1.0630957344470154E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-0.68,"d":"-0.680"},{"v":-0.68,"d":"-0.680"},-0.677,0]
[198,74.03678,"C3H6O2","methylacetate",null,6.826958479692934,null,null,"Metacyc",{"$nulls":5},"METHYL-ACETATE","79-20-9",null,null,"KXKVLQRXCPHEJC-UHFFFAOYSA-N","COC(C)=O",-0.14,-0.08,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},74.04,0,1,null,-7,{"$nulls":13},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.077,0]
[199,74.04801,"C2H6N2O","Acetylhydrazine",null,9.635775334419812,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C07447","C07447",{"$nulls":3},"1068-57-1",2422,null,"OFLXLNCGODUUOT-UHFFFAOYSA-N","CC(=O)NN",-1.33,-1.53,{"v":1.9952583339057473E-6,"d":"0.00"},{"v":6.3091753627486692E-5,"d":"0.00"},0,0,0,0.027,74.05,2,2,null,3.3,{"v":-9.2,"d":"-9.20"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-1.33,"d":"-1.330"},{"v":-1.33,"d":"-1.330"},-1.327,0,{"$nulls":8},"hsa","dme"]
[200,74.04801,"C2H6N2O","N-Nitrosodimethylamine",null,6.76631235599045,null,null,"KEGG",null,null,"C14704",{"$nulls":3},"62-75-9",34874,null,"UMFJAHHVKNCGLG-UHFFFAOYSA-N","CN(C)N=O",0.04,0,{"v":3.162267660200002E-6,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},74.05,0,2,null,3.5,{"$nulls":13},{"v":0.04,"d":"0.040"},{"v":0.04,"d":"0.040"},0.039,0,null,"Dimethylnitrosamine"]
[201,74.04801,"C2H6N2O","N-Methylurea",null,9.463215963417088,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232+C16363","C16363",{"$nulls":3},"598-50-5",null,null,"XGEGHDBEHXKFPX-UHFFFAOYSA-N","CNC(N)=O",-1.14,-1.14,{"v":6.309573444762132e-12,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},0,0,0,0.027,74.05,2,1,null,-2.2,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-1.14,"d":"-1.140"},{"v":-1.14,"d":"-1.140"},{"v":-1.14,"d":"-1.140"},0,null,"Methylurea",{"$nulls":6},"hsa","dme"]
[202,74.04801,"C2H6N2O","glycinamide",null,10.085753512092063,null,null,"Metacyc",{"$nulls":5},"GLYCINAMIDE","598-41-4",null,null,"BEBCJVAWIBVWNZ-UHFFFAOYSA-N","NCC(N)=O",-1.94,-4.98,{"v":0.11181576977814199,"d":"0.11"},{"v":3.9810715470456727E-8,"d":"0.00"},1,0,0,0.027,74.05,2,2,null,8.1,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-2.77,"d":"-2.770"},-2.011,0]
[203,74.07317,"C4H10O","1-Butanol",null,6.674854353734872,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C06142","C06142",null,"HMDB04327","BUTANOL","71-36-3",612,7052,"LRHPLDYGYMQRHN-UHFFFAOYSA-N","CCCCO",0.81,0.81,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,0.014,74.07,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.805,0,null,"n-Butanol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[204,74.07317,"C4H10O","Isobutyl alcohol",null,6.998419348864902,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation II",null,"C14710",null,"HMDB06006","ISOBUTANOL","78-83-1",46645,null,"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","CC(C)CO",0.73,0.73,{"v":1.584893192435992e-11,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":0.73,"d":"0.730"},0.726,0,null,"2-Methyl-1-propanol_1-Hydroxymethylpropane","Central"]
[205,74.07317,"C4H10O","Ether",null,6.1382899586166495,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C13240",null,null,"DIETHYLETHER","60-29-7",31565,null,"RTZKZFJDLAIYFH-UHFFFAOYSA-N","CCOCC",0.84,0.84,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},74.07,0,1,null,-4.1,{"$nulls":13},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.838,0,null,"Anesthetic ether_Diethyl ether"]
[206,74.07317,"C4H10O","2-Butanol",null,6.970361375354635,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB11469","CPD-326",null,35687,null,"BTANRVKWQNVYAZ-UHFFFAOYSA-N","CCC(C)O",0.78,0.78,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":1.995262310987811E-9,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.6,{"$nulls":5},{"v":17.7,"d":"17.70"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.777,0]
[207,74.0844,"C3H10N2","1,3-Diaminopropane",{"v":13.5,"d":"13.50000"},15.18992323273888,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330+C00986","C00986",null,"HMDB00002","CPD-313","109-76-2",519,3216,"XFNJVJPLKCPIBV-UHFFFAOYSA-N","NCCCN",-1.36,-7.43,{"v":1.3032071453851621,"d":"1.30"},{"v":0,"d":"0.00"},2,0,0,0.027,74.08,2,2,null,10.5,{"v":8.7,"d":"8.70"},{"$nulls":12},{"v":-7.21,"d":"-7.210"},{"v":-5.44,"d":"-5.440"},-3.011,0,null,"Trimethylenediamine_1,3-Propanediamine_Propane-1,3-diamine","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc"]
[208,74.0844,"C3H10N2","1,2 Diaminopropane",null,12.484103926479419,null,null,"HMDB",{"$nulls":4},"HMDB13136",{"$nulls":5},"CC(N)CN",-1.01,-6.97,{"v":0.8841588467683077,"d":"0.88"},{"v":0,"d":"0.00"},1,0,0,{"v":0.027,"d":"0.0270"},74.12,2,2,null,9.83,7.12,{"$nulls":12},{"v":-5.63,"d":"-5.630"},-3.521,-1.896,0]
[209,74.9216,"[As]3+","Arsenic",null,15.039833312144431,null,null,"HMDB",null,null,"C06269",null,"HMDB02290","CPD-763","7440-38-2",27563,null,"LULLIKNODDLMDQ-UHFFFAOYSA-N","[As+3]",0.75,0.75,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},74.92,0,0,3,{"$nulls":14},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0,null,"As"]
[210,75.03203,"C2H5NO2","Glycine",{"v":12.73,"d":"12.73000"},12.814338621313743,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Purine metabolism__Glycine, serine and threonine metabolism__Lysine degradation__Cyanoamino acid metabolism__Glutathione metabolism__Methane metabolism__Thiamine metabolism__Porphyrin and chlorophyll metabolism__Nitrogen metabolism","map00120+C00037","C00037",null,"HMDB00123","GLY","56-40-6",5460,20,"DHMQDGOQFOQNFH-UHFFFAOYSA-N","NCC(O)=O",-3.55,-3.57,{"v":0.6131368201531426,"d":"0.61"},{"v":0.9999998004738083,"d":"1.00"},1,0,0,0.027,75.03,2,3,null,9.2,{"$nulls":5},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.55,"d":"-3.550"},{"v":-3.55,"d":"-3.550"},-3.725,0,null,"Aminoacetic acid_Gly","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[211,75.03203,"C2H5NO2","Nitroethane",null,7.681234455460966,null,null,"KEGG_Metacyc",null,null,"C01837",null,null,"CPD-320","79-24-3",7589,null,"MCSAJNNLRCFZED-UHFFFAOYSA-N","CC[N+]([O-])=O",0.38,0.38,{"v":1,"d":"1.00"},{"v":1.6661394245831225,"d":"1.67"},1,0,0,{"v":0,"d":"0.000"},75.03,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.38,"d":"0.380"},{"v":0.36,"d":"0.360"},-0.099,0]
[212,75.03203,"C2H5NO2","Acetohydroxamic acid",null,9.248619990509034,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06808",{"$nulls":3},"546-88-3",2396,null,"RRUDCFGSUDOHDG-UHFFFAOYSA-N","CC(=O)NO",-1.03,-1.03,{"v":3.993660959652895E-15,"d":"0.00"},{"v":0.5573116377433642,"d":"0.56"},0,0,0,0.027,75.03,2,2,null,-5.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":8.9,"d":"8.90"},{"v":17.4,"d":"17.40"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-1.05,"d":"-1.050"},-1.361,0]
[213,75.04326,"CH5N3O","Semicarbazide",null,11.058222492032579,null,null,"KEGG_Metacyc",null,null,"C02077",null,null,"SEMICARBAZIDE","57-56-7",9102,null,"DUIOPKIIICUYRZ-UHFFFAOYSA-N","NNC(N)=O",-1.66,-1.8,{"v":1.2589238269042277E-6,"d":"0.00"},{"v":1.5846420436223686E-4,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,2,null,3.1,{"v":-8.9,"d":"-8.90"},{"$nulls":4},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},0,null,"Carbamoylhydrazine_Aminourea_Hydrazinecarboxamide"]
[214,75.04326,"CH5N3O","hydroxyguanidine",null,10.729119732789703,null,null,"Metacyc",{"$nulls":5},"CPD-10150",null,43089,null,"WFBHRSAKANVBKH-UHFFFAOYSA-O","NC(N)=NO",-1,-3.65,{"v":0.038286503882261014,"d":"0.04"},{"v":2.5118233373599877E-5,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,4,null,7.6,{"v":-5.2,"d":"-5.20"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-1.67,"d":"-1.670"},-1.258,0]
[215,75.06841,"C3H9NO","(R)-1-Aminopropan-2-ol",null,11.783561992823875,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism","map00260+C03194","C03194",null,"HMDB12136","1-AMINO-PROPAN-2-OL","2799-16-8",303,4133,"HXKKHQJGJAFBHI-GSVOUGTGSA-N","C[C@@H](O)CN",-0.9,-3.93,{"v":0.7992399910888934,"d":"0.80"},{"v":5.0118698243875413E-7,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.6,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.3,"d":"15.30"},{"$nulls":7},{"v":-3.9,"d":"-3.900"},{"v":-3.04,"d":"-3.040"},-1.595,0,null,"(R)-1-Amino-2-propanol","Central","TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[216,75.06841,"C3H9NO","Trimethylamine N-oxide",null,9.123508917460926,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C01104","C01104",null,"HMDB00925","TRIMENTHLAMINE-N-O","1184-78-7",9733,5876,"UYPYRKYUKCHHIB-UHFFFAOYSA-N","C[N+](C)(C)[O-]",-0.93,-1.01,{"v":1.0000501162116022,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},75.07,0,1,1,4.7,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.94,"d":"-0.940"},{"v":-0.93,"d":"-0.930"},-0.934,0,null,"(CH3)3NO","Central",null,null,"pfa","lma",{"$nulls":4},"Ecocyc"]
[217,75.06841,"C3H9NO","1-Aminopropan-2-ol",{"v":18.18,"d":"18.18000"},11.783561992823875,null,null,"KEGG","superpathway of threonine metabolism __ aminopropanol biosynthesis __ aminopropanol phosphate biosynthesis",null,"C05771",{"$nulls":3},"78-96-6",null,null,"HXKKHQJGJAFBHI-UHFFFAOYSA-N","CC(O)CN",-0.9,-3.93,{"v":0.7992399910888934,"d":"0.80"},{"v":5.0118698243875413E-7,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.6,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.3,"d":"15.30"},{"$nulls":7},{"v":-3.9,"d":"-3.900"},{"v":-3.04,"d":"-3.040"},-1.595,0]
[218,75.06841,"C3H9NO","2-methoxyethylamine",null,9.40309719795515,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHYLAMINE",{"$nulls":3},"ASUDFOJKTJLAIK-UHFFFAOYSA-N","COCCN",-0.78,-3.71,{"v":0.7152527510492004,"d":"0.72"},{"v":0,"d":"0.00"},2,0,0,0.013,75.07,1,2,null,9.4,{"v":-5.8,"d":"-5.80"},{"$nulls":12},{"v":-3.66,"d":"-3.660"},{"v":-2.68,"d":"-2.680"},-1.251,0]
[219,75.06841,"C3H9NO","N-monomethylethanolamine",null,11.546455862200165,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5601",{"$nulls":3},"OPKOKAMJFNKNAS-UHFFFAOYSA-O","CNCCO",-0.95,-4.12,{"v":0.8631931113999525,"d":"0.86"},{"v":2.5118858005523962E-7,"d":"0.00"},2,0,0,0.027,75.07,2,2,null,9.8,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-4.09,"d":"-4.090"},{"v":-3.24,"d":"-3.240"},-1.756,0,{"$nulls":5},"PfApicyc"]
[220,75.06841,"C3H9NO","L-alaninol",null,12.21684006051153,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9374",{"$nulls":3},"BKMMTJMQCTUHRP-VKHMYHEASA-N","CC(N)CO",-0.94,-3.93,{"v":0.8631931113987854,"d":"0.86"},{"v":7.9432760376743888E-7,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.8,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-3.91,"d":"-3.910"},{"v":-3.2,"d":"-3.200"},-1.754,0]
[221,75.94414,"CS2","carbon disulfide",null,6.120768804445109,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III __ carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic)",{"$nulls":4},"CPD-844",null,23012,null,"QGJOPFRUJISHPQ-UHFFFAOYSA-N","S=C=S",2.17,1.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},75.94,0,0,{"$nulls":15},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.946,0]
[222,75.99829,"C2H4OS","Thioacetate",null,7.72599937545462,null,null,"KEGG_Metacyc",null,null,"C01857",null,null,"CPD-435","507-09-5",9547,null,"DUYAAUVXQSMXQP-UHFFFAOYSA-N","CC(S)=O",0.29,-0.85,{"v":0,"d":"0.00"},{"v":0.9999999960189283,"d":"1.00"},0,0,0,0.013,76,1,1,{"$nulls":7},{"v":0.6,"d":"0.60"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.853,0,null,"Thioacetic acid"]
[223,76.00952,"CH4N2S","Thiourea",null,11.610833569631044,null,null,"KEGG_Metacyc",null,null,"C14415",null,null,"CPD-3741","62-56-6",35015,null,"UMGDCJDMYOKAJW-UHFFFAOYSA-N","NC(N)=S",-0.47,-0.49,{"v":1,"d":"1.00"},{"v":1.975496632448664,"d":"1.98"},0,0,0,0.026,76.01,2,0,null,32.9,{"$nulls":5},{"v":-3,"d":"-3.00"},{"v":7.4,"d":"7.40"},{"$nulls":6},{"v":-0.5,"d":"-0.500"},{"v":-0.78,"d":"-0.780"},-2.071,0]
[224,76.01605,"C2H4O3","Glycolate",null,11.557970588076898,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism__1,2-Dichloroethane degradation","map00361+C00160","C00160","LMFA01050148","HMDB00115","GLYCOLLATE","79-14-1",5475,3219,"AEMRFAOFKBGASW-UHFFFAOYSA-N","OCC(O)=O",-1.04,-1.33,{"v":2.511886431508951e-13,"d":"0.00"},{"v":0.9999984226230204,"d":"1.00"},1,0,0,0.026,76.02,2,3,null,-3.6,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.01,"d":"-3.010"},{"v":-4.41,"d":"-4.410"},-4.565,0,null,"Glycolic acid_Hydroxyacetic acid",null,"Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[225,76.02728,"CH4N2O2","Hydroxyurea",null,10.610223861249732,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07044",null,null,"HYDROXY-UREA","127-07-1",5816,4068,"VSNHCAURESNICA-UHFFFAOYSA-N","NC(=O)NO",-1.37,-1.37,{"v":1.2590839011133964E-14,"d":"0.00"},{"v":0.07359755601757459,"d":"0.07"},0,0,0,0.039,76.03,3,2,null,-4.9,{"v":-8.8,"d":"-8.80"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.37,"d":"-1.370"},{"v":-1.37,"d":"-1.370"},-1.397,0,null,"Hydroxycarbamide"]
[226,76.03467,"C3H8S","Trimethylsulfonium",null,9.097488433628271,null,null,"KEGG_Metacyc_HMDB","folate transformations",null,"C01008",null,"HMDB12295","TRIMETHYLSULFONIUM","2181-42-2",9736,null,"NRZWQKGABZFFKE-UHFFFAOYSA-N","C[S+](C)C",-0.08,-0.08,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},77.04,0,0,1,{"$nulls":14},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.077,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[227,76.03467,"C3H8S","Propane-1-thiol",null,6.488722181501327,null,null,"KEGG",null,null,"C08390",{"$nulls":3},"107-03-9",8473,null,"SUVIGLJNEAMWEG-UHFFFAOYSA-N","CCCS",1.61,1.61,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":0.059350943102767686,"d":"0.06"},1,0,0,0.013,76.03,1,0,null,-9.6,{"$nulls":5},{"v":10.2,"d":"10.20"},{"$nulls":7},{"v":1.61,"d":"1.610"},{"v":1.61,"d":"1.610"},1.588,0,null,"Propanethiol_Propyl mercaptan"]
[228,76.03467,"C3H8S","Propane-2-thiol",null,6.860469239642886,null,null,"KEGG",null,null,"C08391",{"$nulls":3},"75-33-2",8474,null,"KJRCEJOSASVSRA-UHFFFAOYSA-N","CC(C)S",1.4,1.4,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,0,0,0.013,76.03,1,0,null,-9.7,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":1.4,"d":"1.400"},{"v":1.4,"d":"1.400"},1.373,0,null,"Isopropyl mercaptan_2-Propanethiol"]
[229,76.05243,"C3H8O2","Propane-1,2-diol",null,8.646194970606219,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Pyruvate metabolism","map00561+C00583","C00583",null,"HMDB01881","CPD-8891","57-55-6",8469,3220,"DNIAPMSPPWPWGF-UHFFFAOYSA-N","CC(O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"1,2-Propanediol_Propylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[231,76.05243,"C3H8O2","Propane-1,3-diol",null,8.508285803711972,"Central","Lipid Metabolism","KEGG_Metacyc","Glycerolipid metabolism","map00561+C02457","C02457",null,null,"CPD-347","504-63-2",8471,3221,"YPFDHNVEDLHUCE-UHFFFAOYSA-N","OCCCO",-1.15,-1.15,{"v":7.962143411038241e-12,"d":"0.00"},{"v":3.0130730090608045E-7,"d":"0.00"},2,0,0,0.026,76.05,2,2,null,-2.4,{"v":-2.4,"d":"-2.40"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.149,0,null,"1,3-Propanediol_Trimethylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[230,76.05243,"C3H8O2","(S)-Propane-1,2-diol",null,8.646194970606219,null,null,"KEGG_Metacyc_HMDB","L-lactaldehyde degradation (anaerobic) __ superpathway of fucose and rhamnose degradation __ superpathway of methylglyoxal degradation __ methylglyoxal degradation III",null,"C02917",null,"HMDB06213","PROPANE-1-2-DIOL","57-55-6",440,3220,"DNIAPMSPPWPWGF-VKHMYHEASA-N","C[C@H](O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"(S)-1,2-Propanediol_(S)-Propylene glycol",{"$nulls":6},"Humancyc",null,null,"Ecocyc"]
[232,76.05243,"C3H8O2","(R)-Propane-1,2-diol",null,8.646194970606219,null,null,"KEGG_Metacyc","methylglyoxal degradation VI",null,"C02912",null,null,"CPD-8891","4254-14-2",352,null,"DNIAPMSPPWPWGF-GSVOUGTGSA-N","C[C@@H](O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"(R)-1,2-Propanediol_(R)-Propylene glycol"]
[233,76.05243,"C3H8O2","2-methoxyethanol",null,7.392197515310897,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHANOL","109-86-4",46790,null,"XNWFRZJHXBZDAG-UHFFFAOYSA-N","COCCO",-0.73,-0.57,{"v":2.0746951384373237E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},2,0,0,0.013,76.05,1,2,null,-2.7,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},-0.566,0]
[234,77.02992,"C2H7NS","Cysteamine",null,10.520531226022237,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430+C01678","C01678",null,"HMDB02991","CPD-239","60-23-1",4049,3222,"UFULAYFCSOUIOV-UHFFFAOYSA-N","NCCS",-0.01,-3.25,{"v":0.9617134961177453,"d":"0.96"},{"v":0.2847472489508012,"d":"0.28"},1,0,0,0.026,77.03,2,1,null,10.4,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-1.8,"d":"-1.800"},-0.359,0,null,"2-Aminoethanethiol_beta-Aminoethanethiol_beta-Mercaptoethylamine_Mercaptamine_Thioethanolamine","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[235,77.97755,"CH2O2S","monothiocarbonate",null,10.09333395602872,null,null,"Metacyc",{"$nulls":5},"CPD-8042",{"$nulls":3},"WRWHFVRDUAQRIQ-UHFFFAOYSA-M","OC(O)=S",1.16,0.37,{"v":0,"d":"0.00"},{"v":1.9090902781339627,"d":"1.91"},0,0,0,0.026,77.98,2,2,{"$nulls":7},{"v":2.8,"d":"2.80"},{"v":8,"d":"8.00"},{"$nulls":6},{"v":-1.5,"d":"-1.500"},{"v":-2.46,"d":"-2.460"},-3.458,0]
[236,77.98724,"C2H3OCl","Chloroacetaldehyde",null,6.706004286880582,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation__Drug metabolism - cytochrome P450","map00631+C06754","C06754",null,null,"CHLOROACETALDEHYDE","107-20-0",3621,null,"QSKPIOLLBIHNAC-UHFFFAOYSA-N","ClCC=O",0.16,0.16,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},77.99,0,1,null,-7.3,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.155,0,null,"2-Chloroethanal",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[237,78.01171,"C2H3FO2","Fluoroacetate",null,9.514396227170472,null,null,"KEGG",null,null,"C06108",{"$nulls":3},"144-49-0",5114,null,"QEWYKACRFQMRMB-UHFFFAOYSA-N","OC(=O)CF",-0.15,-0.67,{"v":0,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,0,0,0.013,78.01,1,2,{"$nulls":7},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-2.49,"d":"-2.490"},{"v":-3.61,"d":"-3.610"},-3.677,0,null,"Fluoroacetic acid_Cymonic acid_Gifblaar poison_HFA_UN 2642"]
[238,78.01394,"C2H6OS","Mercaptoethanol",{"v":6.72,"d":"6.72000"},8.109833639931123,null,"Medium Component","medium_KEGG_Metacyc",null,null,"C00928",null,null,"2-MERCAPTOETHANOL","60-24-2",6766,null,"DGVVWUTYPXICAM-UHFFFAOYSA-N","OCCS",-0.11,-0.11,{"v":3.1622779113470226E-12,"d":"0.00"},{"v":0.09090915400482139,"d":"0.09"},1,0,0,0.026,78.01,2,1,null,-2.5,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-0.11,"d":"-0.110"},{"v":-0.11,"d":"-0.110"},-0.154,0,null,"2-Mercaptoethanol_Thioglycol",null,"medium"]
[239,78.01394,"C2H6OS","Dimethyl sulfoxide",null,7.956144710549553,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB","superpathway of dimethylsulfone degradation __ dimethylsulfone degradation __ dimethylsulfide degradation III (oxidation) __ dimethylsulfide degradation II (oxidation) __ dimethylsulfoxide degradation __ NADH to dimethyl sulfoxide electron transfer",null,"C11143",null,"HMDB02151","DMSO","67-68-5",4612,3985,"IAZDPXIOMUYVGZ-UHFFFAOYSA-N","CS(C)=O",-1.41,-1.41,{"v":6.309573444801939E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},78.01,0,1,null,-6.2,{"$nulls":13},{"v":-1.41,"d":"-1.410"},{"v":-1.41,"d":"-1.410"},-1.408,0,null,"DMSO",{"$nulls":9},"Ecocyc"]
[240,78.01394,"C2H6OS","ethylsulfenate",null,6.92348375844584,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9311",{"$nulls":3},"HRKZEUPYFXLVQW-UHFFFAOYSA-N","CCSO",0.41,0.78,{"v":5.011872336270202e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.013,78.01,1,1,null,-3.3,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[241,78.04695,"C6H6","Benzene",null,6.109326826736299,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626+C01407","C01407",null,"HMDB01505","BENZENE","71-43-2",3025,6285,"UHOVQNZJYSORNB-UHFFFAOYSA-N","c1ccccc1",1.97,1.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},78.05,0,0,{"$nulls":15},{"v":1.97,"d":"1.970"},{"v":1.97,"d":"1.970"},1.973,0]
[242,79.01888,"C2H6ClN","2-chloroethylamine",null,8.667350647135857,null,null,"Metacyc",{"$nulls":5},"2-CHLOROETHYLAMINE",{"$nulls":3},"VKPPFDPXZWFDFA-UHFFFAOYSA-N","NCCCl",0.09,-2.99,{"v":0.5573116337622925,"d":"0.56"},{"v":0,"d":"0.00"},1,0,0,0.013,79.02,1,1,null,9.1,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-1.61,"d":"-1.610"},-0.293,0]
[243,79.02026,"BH4O4","tetrahydroxoborate",null,11.270434517868338,null,null,"Metacyc",{"$nulls":5},"CPD-10778",null,41132,null,null,"O[B-](O)(O)O",-4.64,-4.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.005,838.3,4,4,{"$nulls":15},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.645,0]
[244,79.0422,"C5H5N","Pyridine",null,6.672572035551365,null,null,"KEGG_Metacyc_HMDB",null,null,"C00747",null,"HMDB00926","PYRIDINE","110-86-1",8662,5877,"JUJWROOIHBZHMG-UHFFFAOYSA-N","c1ccncc1",0.76,-0.15,{"v":1.2587669424250317E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},79.04,0,1,null,5.1,{"$nulls":13},{"v":0.62,"d":"0.620"},{"v":0.75,"d":"0.750"},0.756,0,null,"Azabenzene"]
[245,79.91652,"Se","Selenium",null,6.564141657118931,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450+C01529","C01529",null,"HMDB01349","CPD-11270","7782-49-2",9091,null,null,"[Se--]",-0.5,0.15,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},79.92,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[246,79.91652,"Se","Se-2",null,6.993837308559711,null,null,"Metacyc",{"$nulls":5},"SE-2","22541-48-6",15076,null,"HMUBNCUQSSTAIB-UHFFFAOYSA-N","[Se]",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},79.92,0,0,{"$nulls":15},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0]
[247,79.92616,"BrH","Br-",null,6.1640319977743285,null,null,"KEGG_Metacyc_HMDB",null,null,"C01324",null,"HMDB02500","CPD-12287",null,47266,null,"CPELXLSAUQHCOX-UHFFFAOYSA-M","Br",0.7,1.02,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},79.93,0,0,{"$nulls":7},{"v":-8,"d":"-8.00"},{"$nulls":7},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.018,0,null,"Bromide"]
[248,79.96633,"[PO3]3-","Phosphite",null,8.394978223003733,null,null,"KEGG_HMDB",null,null,"C05339",null,"HMDB01443",null,"6303-21-5",8138,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-L","[O-]P([O-])=O",-1.45,-2.84,{"v":0,"d":"0.00"},{"v":2.7597468007554324,"d":"2.76"},0,0,0,{"v":0,"d":"0.000"},79.97,0,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":2.1,"d":"2.10"},{"v":8.5,"d":"8.50"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-3.74,"d":"-3.740"},-4.297,0]
[249,80.00289,"C2H5OCl","2-Chloroethanol",null,7.284769001782688,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631+C06753","C06753",null,null,"2-CHLOROETHANOL","107-07-3",1044,null,"SZIFAVKTNFCBPC-UHFFFAOYSA-N","OCCCl",0.15,0.15,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.2589238269029688E-6,"d":"0.00"},1,0,0,0.013,80,1,1,null,-2.9,{"$nulls":5},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.146,0,null,"Ethylene chlorohydrin_Glycol chlorohydrin",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[250,80.03745,"C4H4N2","Pyrimidine",null,7.047714982813133,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB",null,null,"C00396",null,"HMDB03361","PYRIMIDINE-RING",null,8675,null,"CZPWVGJYEJSRLH-UHFFFAOYSA-N","c1cncnc1",0.05,0.04,{"v":3.9810755281173615E-8,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},80.04,0,2,null,1.6,{"v":-4.4,"d":"-4.40"},{"$nulls":12},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0,null,"Pyrimidine base","Central"]
[251,80.96464,"HO3S","HSO3-",null,8.89573244279524,null,null,"KEGG_Metacyc_HMDB","sulfate reduction IV (dissimilatory)",null,"C11481",null,"HMDB01033","HSO3","15181-46-1",5598,3224,"LSNNMFCWUKXFEE-UHFFFAOYSA-M","OS([O-])=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":2.557311633762093,"d":"2.56"},0,0,0,0.012,80.96,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,"Hydrogen sulfite_Sulfite (HSO3)-Bisulfite",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[252,81.93217,"H2Se","Selenide",null,7.371030095645963,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450+C01528","C01528",null,"HMDB11110","CPD-678","7783-07-05",9089,null,"SPVXKVOXSXTJOY-UHFFFAOYSA-N","[SeH2]",-0.5,-0.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},81.93,0,0,{"$nulls":15},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0,null,"Hydrogen selenide","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[253,81.97247,"H2O3S","Sulfite",null,10.585911947510924,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism__Sulfur metabolism","map00430+C00094","C00094",null,"HMDB00240","H2SO3","7782-99-2",9344,3223,"LSNNMFCWUKXFEE-UHFFFAOYSA-N","OS(O)=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":1.557311633762093,"d":"1.56"},0,0,0,0.024,81.97,2,3,{"$nulls":7},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[254,81.98198,"H3O3P","Phosphonate",null,10.946194445718417,null,null,"KEGG_Metacyc",null,null,"C06701",null,null,"PHOSPHONATE","13598-36-2",8154,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-N","OP(O)=O",-1.45,-2.84,{"v":0,"d":"0.00"},{"v":1.7597468007554324,"d":"1.76"},0,0,0,0.024,81.98,2,3,{"$nulls":7},{"v":2.1,"d":"2.10"},{"v":8.5,"d":"8.50"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-3.74,"d":"-3.740"},-4.297,0,null,"Phosphorous acid_Phosphonic acid"]
[255,82.0531,"C4H6N2","Fomepizole",null,7.172549354236107,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07837",null,null,"CPD0-1652","7554-65-6",5141,null,"RIKMMFOAQPJVMX-UHFFFAOYSA-N","CC1=CNN=C1",0.84,0.77,{"v":1.2589252533048668E-7,"d":"0.00"},{"v":1.5848929412725076E-7,"d":"0.00"},0,1,0,0.012,82.05,1,1,null,2.1,{"$nulls":5},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.79,"d":"0.790"},0.791,0,null,"4-Methylpyrazole"]
[256,82.0531,"C4H6N2","1-methylimidazole",null,7.043031477813827,null,null,"Metacyc",{"$nulls":5},"CPD-11021",{"$nulls":3},"MCTWTZJPVLRJOU-UHFFFAOYSA-N","CN1C=CN=C1",0,-0.51,{"v":0.006270012341433839,"d":"0.01"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},82.05,0,1,null,6.8,{"$nulls":13},{"v":-0.46,"d":"-0.460"},{"v":0.01,"d":"0.010"},0.076,0]
[257,83.04835,"C3H5N3","5-Aminoimidazole",null,9.586490432367832,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C05239","C05239",null,"HMDB03929","AMINO-IMIDAZOLE","4919-03-03",2033,6989,null,"NC1=CN=CN1",-0.88,-1.48,{"v":0.20076000891626417,"d":"0.20"},{"v":1.5848680739948967E-5,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,8.4,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-1.47,"d":"-1.470"},{"v":-1.37,"d":"-1.370"},{"v":-0.95,"d":"-0.950"},0,null,"Aminoimidazole_4-Aminoimidazole","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[258,83.04835,"C3H5N3","4-aminoimidazole",null,8.639987041946798,null,"Nucleotide Metabolism","Metacyc","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",{"$nulls":4},"CPD-54",{"$nulls":3},"QRZMXADUXZADTF-UHFFFAOYSA-N","NC1=CNC=N1",-0.33,-1.47,{"v":0.009900990099010533,"d":"0.01"},{"v":2.5118863684138391E-8,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,7,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-1.34,"d":"-1.340"},{"v":-0.51,"d":"-0.510"},-0.383,0]
[259,83.0735,"C5H9N","Piperideine",null,7.423092455146378,"Central","Amino Acid Metabolism","KEGG_Metacyc","Lysine degradation__Alkaloid biosynthesis II","map00310+C06181","C06181",null,null,"CPD-11764",null,8237,null,"DWKUKQRKVCMOLP-UHFFFAOYSA-N","C1CCN=CC1",0.53,-2.88,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.07,0,1,null,8.7,{"$nulls":13},{"v":-2.47,"d":"-2.470"},{"v":-0.8,"d":"-0.800"},0.348,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[260,83.0735,"C5H9N","1-Methylpyrrolinium",null,12.808985102041909,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","map00760+C06178","C06178",null,null,"CPD-7994",null,647,null,"FDWZAOGDOVQOLD-UHFFFAOYSA-N","C[N+]1=CCCC1",-3.44,-3.44,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.08,0,0,1,{"$nulls":14},{"v":-3.44,"d":"-3.440"},{"v":-3.44,"d":"-3.440"},-3.435,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[261,83.0735,"C5H9N","2-methylbutyronitrile",null,6.074253775908714,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10275",{"$nulls":3},"RCEJCSULJQNRQQ-UHFFFAOYSA-N","CCC(C)C#N",1.26,1.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},83.07,0,1,{"$nulls":15},{"v":1.52,"d":"1.520"},{"v":1.52,"d":"1.520"},1.523,0]
[262,83.0735,"C5H9N","valeronitrile",null,5.898342050153175,null,null,"Metacyc",{"$nulls":5},"CPD-8862",{"$nulls":3},"RFFFKMOABOFIDF-UHFFFAOYSA-N","CCCCC#N",1.09,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},83.07,0,1,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.424,0]
[263,83.95336,"CH2Cl2","Dichloromethane",null,6.4134939118098595,null,"Xenobiotics Drugs etc","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C02271",null,null,"CPD-681","75-09-2",4504,null,"YMWUJEATGCHHMB-UHFFFAOYSA-N","ClCCl",1.29,1.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.95,0,0,{"$nulls":15},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.289,0,null,"Methylene chloride_Methylene dichloride"]
[264,83.96142,"HO3Cl","Chlorate",null,7.6007777915771175,null,null,"KEGG_Metacyc_HMDB",null,null,"C01485",null,"HMDB02036","CHLORATE","7790-93-4",3607,null,"XTEGARKTQYYJKE-UHFFFAOYSA-N","O[Cl](=O)=O",0.04,0.04,{"v":0,"d":"0.00"},{"v":0.6661394245831225,"d":"0.67"},0,0,0,0.012,83.96,1,3,{"$nulls":7},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.04,"d":"0.040"},{"v":0.02,"d":"0.020"},-0.464,0,null,"Chloric acid"]
[266,84.02113,"C4H4O2","3-Butynoate",null,9.27042421925925,"Central","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650+C06144","C06144",{"$nulls":3},"2345-51-9",null,null,"KKAHGSQLSTUDAV-UHFFFAOYSA-N","OC(=O)CC#C",0.03,-0.11,{"v":0,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},1,0,0,0.012,84.02,1,2,{"$nulls":7},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.56,"d":"-1.560"},{"v":-3.17,"d":"-3.170"},-3.486,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[265,84.02113,"C4H4O2","4-Hydroxy-2-butynal",null,7.257252769290956,null,null,"KEGG_Metacyc",null,null,"C02648",null,null,"4-HYDROXY-2-BUTYNAL",null,1835,null,"QAPQYLWHUDXNHY-UHFFFAOYSA-N","OCC#CC=O",-0.42,-0.42,{"v":5.013867598585172e-13,"d":"0.00"},{"v":1.5848680739948967E-5,"d":"0.00"},2,0,0,0.012,84.02,1,2,null,-3.3,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-0.42,"d":"-0.420"},{"v":-0.42,"d":"-0.420"},-0.421,0]
[267,84.03236,"C3H4N2O","Imidazolone",null,8.470183652372125,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C06195","C06195",null,"HMDB04363","CPD-60",null,2083,7054,"CAAMSDWKXXPUJR-UHFFFAOYSA-N","O=C1CN=CN1",-1.15,-2.72,{"v":1.2587669424250317E-4,"d":"0.00"},{"v":4.031031920768921E-5,"d":"0.00"},0,0,0,0.012,84.03,1,2,null,5.1,{"$nulls":5},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.3,"d":"-1.300"},{"v":-1.16,"d":"-1.160"},-1.153,0,null,"4-Imidazolone_Imidazol-4-one","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[268,84.0436,"C2H4N4","3-Amino-1,2,4-triazole",null,8.758387341056855,null,null,"KEGG_Metacyc",null,null,"C11261",null,null,"CPD0-1491","61-82-5",1448,null,"KLSJWNVTNUYHDU-UHFFFAOYSA-N","NC1=NNC=N1",-0.56,-0.59,{"v":3.1622866604849232E-7,"d":"0.00"},{"v":7.9427015587364228E-5,"d":"0.00"},0,1,0,0.024,84.04,2,3,null,2.5,{"v":-3,"d":"-3.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":13.1,"d":"13.10"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-0.56,"d":"-0.560"},{"v":-0.56,"d":"-0.560"},-0.559,0,null,"Amitrole_Aminotriazole_2-Amino-1,3,4-triazole"]
[269,84.05752,"C5H8O","3-Methylbut-2-enal",null,6.299507228250692,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Zeatin biosynthesis","map00908+C07330","C07330",null,"HMDB12157","PRENAL","107-86-8",1594,null,"SEPQTYODOKLVSB-UHFFFAOYSA-N","CC(C)=CC=O",1,1,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-3.9,{"$nulls":13},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},1.004,0,null,"3,3-Dimethyl-acrylaldehyde",{"$nulls":6},"Humancyc"]
[270,84.05752,"C5H8O","Cyclopentanone",null,6.530011873693526,null,null,"KEGG_Metacyc",null,null,"C00557",null,null,"CYCLOPENTANONE","120-92-3",4023,null,"BGTOWKSIORTVQH-UHFFFAOYSA-N","O=C1CCCC1",1.04,1.04,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-7.3,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.044,0]
[271,84.05752,"C5H8O","Methylpropenylketone",null,6.191054682496149,null,null,"HMDB",{"$nulls":4},"HMDB01184",{"$nulls":4},"LABTWGUMFABVFG-ONEGZZNKSA-N","CC=CC(C)=O",1.25,1.25,{"v":3.16227766016828e-14,"d":"0.00"},{"v":1.2589254117783224E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-4.5,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.249,0]
[272,84.0939,"C6H12","Cyclohexane",null,5.830123747186455,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C11249","C11249",null,null,"CPD-8923","110-82-7",29005,null,"XDTMQSROBMDMFD-UHFFFAOYSA-N","C1CCCCC1",2.67,2.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.09,0,0,{"$nulls":15},{"v":2.67,"d":"2.670"},{"v":2.67,"d":"2.670"},2.667,0]
[273,84.91179,"[Rb]+","Rubidium",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01327","RB+",null,49847,null,"NCCSSGKUIKYAJD-UHFFFAOYSA-N","[Rb+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.91,0,0,1,{"$nulls":17},0]
[274,85.05276,"C4H7NO","Acetone cyanohydrin",null,7.644285455573325,null,null,"KEGG_Metacyc","linamarin degradation __ superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02659",null,null,"2-HYDROXY-2-METHYLPROPANENITRILE","75-86-5",2399,null,"MWFMGBPGAXYFAR-UHFFFAOYSA-N","CC(C)(O)C#N",0.02,0.02,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":1.5846420436223686E-4,"d":"0.00"},0,0,0,0.012,85.05,1,2,null,-3.8,{"$nulls":5},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.019,0,null,"alpha-Hydroxyisobutyronitrile_2-Hydroxy-2-methylpropanenitrile_2-Methyllactonitrile_Acetone cyanhydrin_2-Hydroxyisobutyronitrile",null,"TBR",{"$nulls":4},"hsa","dme"]
[275,85.05276,"C4H7NO","2-Pyrrolidinone",null,8.048735912252427,null,null,"HMDB",{"$nulls":4},"HMDB02039",null,"872-50-4",7307,6452,"HNJBEVLQSNELDL-UHFFFAOYSA-N","O=C1CCCN1",-0.58,-0.58,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9952583339051205E-6,"d":"0.00"},0,0,0,0.012,85.05,1,1,null,-1.2,{"$nulls":5},{"v":14.7,"d":"14.70"},{"$nulls":7},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},0]
[276,85.08915,"C5H11N","Piperidine",null,10.569802616237375,null,null,"KEGG_Metacyc","piperine biosynthesis",null,"C01746",null,null,"PIPERIDINE","110-89-4",8238,null,"NQRYJNQNLNOLGT-UHFFFAOYSA-N","C1CCNCC1",0.66,-2.58,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},0,0,0,0.012,85.09,1,1,null,10.4,{"$nulls":13},{"v":-2.58,"d":"-2.580"},{"v":-2.15,"d":"-2.150"},-0.757,0,null,"Azacyclohexane_Hexahydropyridine",{"$nulls":6},"hsa"]
[277,86.03678,"C4H6O2","Diacetyl",null,6.586432504766222,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C00741","C00741",null,"HMDB03407","DIACETYL","431-03-8",4479,6921,"QSJXEFYPDANLFS-UHFFFAOYSA-N","CC(=O)C(C)=O",0.4,0.4,{"v":5.011872336272715e-18,"d":"0.00"},{"v":9.9999990000000992E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-8.3,{"$nulls":5},{"v":16,"d":"16.00"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.4,"d":"0.400"},0.395,0,null,"Biacetyl_Dimethylglyoxal_2,3-Butanedione","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[278,86.03678,"C4H6O2","2-Butenoate",null,8.46440837338332,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C01771","LMFA01030194","HMDB10720","CROTONATE","3724-65-0",1027,null,"LDHQCZJRKDOVOX-NSCUHMNNSA-N","C\\C=C\\C(O)=O",0.92,0.9,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.22,"d":"0.220"},{"v":-1.54,"d":"-1.540"},-2.506,0,null,"2-Butenoic acid_Crotonic acid"]
[279,86.03678,"C4H6O2","[FA (4:0)] 3-butenoic acid",null,8.316185482485835,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030004",null,"VINYL-ACETATE","625-38-7",35900,null,"PVEOYINWKBTPIZ-UHFFFAOYSA-N","OC(=O)CC=C",0.64,0.59,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},2,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.24,"d":"-0.240"},{"v":-2.02,"d":"-2.020"},-2.843,0]
[280,86.03678,"C4H6O2","2-Butyne-1,4-diol",null,8.026727174260161,null,null,"KEGG_Metacyc",null,null,"C02497",null,null,"2-BUTYNE-14-DIOL","110-65-6",1028,null,"DLDJFQGPPSQZKI-UHFFFAOYSA-N","OCC#CCO",-0.73,-0.73,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.4584353964522773E-5,"d":"0.00"},2,0,0,0.023,86.04,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-0.74,"d":"-0.740"},{"v":-0.74,"d":"-0.740"},-0.735,0]
[281,86.03678,"C4H6O2","1,4-Lactone",null,6.9921830725696985,null,null,"KEGG_HMDB",null,null,"C01770",null,"HMDB00549",null,null,18937,5533,"YEJRWHAVMIAJKC-UHFFFAOYSA-N","O=C1CCCO1",0.15,0.15,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,1,null,-7,{"$nulls":13},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0]
[282,86.03678,"C4H6O2","Cyclopropanecarboxylate",null,8.80396265636161,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632+C16267","C16267",{"$nulls":3},"1759-53-1",null,null,"YMGUBTXCNDTFJI-UHFFFAOYSA-N","C1CC1C(=O)O",0.56,0.51,{"v":0,"d":"0.00"},{"v":0.9999739141734091,"d":"1.00"},1,0,0,0.012,86.03677944,1,2,{"$nulls":7},4.416415932,{"$nulls":7},{"v":-0.56,"d":"-0.560"},-2.319,-2.936,0]
[283,86.03678,"C4H6O2","Oxolan-3-one",null,7.149155339250898,null,null,"HMDB",{"$nulls":4},"HMDB02523",{"$nulls":3},6710,"JLPJFSCQKHRSQR-UHFFFAOYSA-N","O=C1CCOC1",-0.13,-0.13,{"v":6.310573444801545e-14,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-4.2,{"v":-8,"d":"-8.00"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.129,0]
[284,86.07316,"C5H10O","Pentan-2-one",null,5.967065984658179,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Oxygenated hydrocarbons",null,"C01949","LMFA12000003",null,"PENTAN-2-ONE","107-87-9",7978,36779,"XNLICIUVMPYHGG-UHFFFAOYSA-N","CCCC(C)=O",1.25,1.25,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.251,0,null,"2-Pentanone_Methyl propyl ketone"]
[285,86.07316,"C5H10O","3-Methylbutanal",null,6.049114041646198,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07329",null,"HMDB06478","CPD-7031","590-86-3",1595,null,"YGHRJJRRZDOVPD-UHFFFAOYSA-N","CC(C)CC=O",1.05,1.05,{"v":9.999999999999999e-17,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},16.3,{"$nulls":7},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},0,null,"Isovaleraldehyde"]
[286,86.07316,"C5H10O","2-Methylbutanal",null,5.945029634849911,null,null,"KEGG_Metacyc","isoleucine degradation II",null,"C02223",null,null,"METHYLBUT-CPD","96-17-3",1200,null,"BYGQBDHUGHBGMD-UHFFFAOYSA-N","CCC(C)C=O",1.31,1.31,{"v":9.999999999999999e-17,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.306,0,null,"2-Methylbutyraldehyde",{"$nulls":8},"Yeastcyc"]
[287,86.07316,"C5H10O","Prenol",null,6.848443726412675,null,null,"KEGG_Metacyc",null,null,"C01390",null,null,"PRENOL","556-82-1",8392,null,"ASUAYTHWZCLXAN-UHFFFAOYSA-N","CC(C)=CCO",0.84,0.84,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},1,0,0,0.012,86.07,1,1,null,-2.2,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.843,0,null,"3-Methyl-2-buten-1-ol"]
[288,86.07316,"C5H10O","Cyclopentanol",null,7.1466459769276796,null,null,"KEGG_Metacyc",null,null,"C02020",null,null,"CYCLOPENTANOL","96-41-3",4022,null,"XCIXKGXIYUWCLL-UHFFFAOYSA-N","OC1CCCC1",0.84,0.84,{"v":3.162277660068379e-11,"d":"0.00"},{"v":1.2589254102092781E-9,"d":"0.00"},0,0,0,0.012,86.07,1,1,null,-1.5,{"$nulls":5},{"v":17.9,"d":"17.90"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.836,0,null,"Cyclopentyl alcohol"]
[289,86.07316,"C5H10O","[FA (5:0)] pentan-3-one",null,5.865978973974707,null,"Lipids: Fatty Acyls","Lipidmaps","Oxygenated hydrocarbons",null,null,"LMFA12000001",{"$nulls":3},167841,null,"FDPIMTJIUBPUKL-UHFFFAOYSA-N","CCC(=O)CC",1.51,1.51,{"v":4.6270951151102843E-17,"d":"0.00"},{"v":1.0866944774528208E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07316494,0,1,null,-7.334691573,{"$nulls":5},{"v":19.96389254,"d":"19.96"},{"$nulls":7},1.507,1.507,1.507,0]
[290,86.07316,"C5H10O","3-methyl-2-butanone",null,6.147457997084119,null,null,"Metacyc",{"$nulls":5},"CPD0-1307",{"$nulls":3},"SYBYTAAJFKOIEJ-UHFFFAOYSA-N","CC(C)C(C)=O",1.57,1.35,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0]
[291,86.07316,"C5H10O","trimethylacetaldehyde",null,6.118464280295543,null,null,"Metacyc",{"$nulls":5},"CPD0-1678",{"$nulls":3},"FJJYHTVHBVXEEQ-UHFFFAOYSA-N","CC(C)(C)C=O",1.28,1.42,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.1,{"$nulls":13},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.418,0]
[292,86.07316,"C5H10O","pentanal",null,5.776652086534619,null,null,"Metacyc",{"$nulls":5},"CPD-9053",{"$nulls":3},"HGBOYTHUEUWSSQ-UHFFFAOYSA-N","CCCCC=O",0.84,1.21,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.21,"d":"1.210"},1.208,0]
[293,86.0844,"C4H10N2","Piperazine",null,11.798131771605798,null,"Xenobiotics Drugs etc","IntStd_KEGG_Metacyc",null,null,"C07973",null,null,"PIPERAZINE","110-85-0",8235,null,"GLUUGHFHXGJENI-UHFFFAOYSA-N","C1CNCCN1",-0.73,-5.64,{"v":0.7993984552912603,"d":"0.80"},{"v":0,"d":"0.00"},0,0,0,0.023,86.08,2,2,null,9.6,{"v":5.2,"d":"5.20"},{"$nulls":12},{"v":-4.08,"d":"-4.080"},{"v":-2.86,"d":"-2.860"},-1.393,0,null,"Diethylenediamine"]
[294,86.10955,"C6H14","n-Hexane",null,5.148253293262718,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C11271","LMFA11000007",null,"CPD-9288","110-54-3",10606,36775,"VLKZOEOYAKHREP-UHFFFAOYSA-N","CCCCCC",3.13,3.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.11,0,0,{"$nulls":15},{"v":3.13,"d":"3.130"},{"v":3.13,"d":"3.130"},3.131,0,null,"Hexane"]
[295,87.03203,"C3H5NO2","2-Aminoacrylate",null,10.925966921594155,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C02218","C02218",null,"HMDB03609","2-AMINOACRYLATE",null,1013,null,"UQBOJOOOTLPNST-UHFFFAOYSA-N","NC(=C)C(O)=O",-3.02,-3.05,{"v":0.2847472489508012,"d":"0.28"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.023,87.03,2,3,null,8.6,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.02,"d":"-3.020"},{"v":-3.04,"d":"-3.040"},-3.464,0,null,"Dehydroalanine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[296,87.03203,"C3H5NO2","2-Oxazolidinone",null,7.841070080111027,null,null,"KEGG",null,null,"C06695",{"$nulls":3},"497-25-6",null,null,"IZXIZTKNFFYFOF-UHFFFAOYSA-N","O=C1NCCO1",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":6.3091753627486692E-5,"d":"0.00"},0,0,0,0.011,87.03,1,1,{"$nulls":7},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.359,0]
[297,87.03203,"C3H5NO2","aminoacrylate",null,10.833139300964255,null,null,"Metacyc",{"$nulls":5},"CPD0-2339",{"$nulls":4},"NC=CC(O)=O",-2.56,-2.79,{"v":0.003965285619152197,"d":"0.00"},{"v":0.9999994988130175,"d":"1.00"},1,0,0,0.023,87.03,2,3,null,6.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-3.48,"d":"-3.480"},{"v":-4.17,"d":"-4.170"},0]
[298,87.06841,"C4H9NO","4-Aminobutanal",null,9.500577128394097,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330+C00555","C00555",null,"HMDB01080","4-AMINO-BUTYRALDEHYDE","4390-05-0",1785,3225,"DZQLQEYLEYWJIB-UHFFFAOYSA-N","NCCCC=O",-0.78,-3.81,{"v":0.8631931113967903,"d":"0.86"},{"v":1.5848906805786604E-6,"d":"0.00"},3,0,0,0.011,87.07,1,2,null,9.8,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.79,"d":"-3.790"},{"v":-3.09,"d":"-3.090"},-1.636,0,null,"4-Aminobutyraldehyde_Butyraldehyde, 4-amino-","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[299,87.06841,"C4H9NO","2-Methylpropanal oxime",null,6.790444376638436,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C03219",null,null,"2-METHYLPROPANAL-OXIME","151-00-8",1210,null,"SYJPAKDNFZLSMV-HWKANZROSA-N","CC(C)\\C=N\\O",0.87,0.62,{"v":2.5118801219519865E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0,null,"Isobutyraldehyde oxime"]
[300,87.06841,"C4H9NO","Morpholine",null,8.450200255302752,null,null,"KEGG_Metacyc",null,null,"C14452",null,null,"MORPHOLINE","110-91-8",34856,null,"YNAVUWVOSKDBBP-UHFFFAOYSA-N","C1COCCN1",-0.55,-3.65,{"v":0.24025307335204216,"d":"0.24"},{"v":0,"d":"0.00"},0,0,0,0.011,87.07,1,2,null,8.5,{"v":-8.2,"d":"-8.20"},{"$nulls":12},{"v":-3.22,"d":"-3.220"},{"v":-1.55,"d":"-1.550"},-0.532,0,null,"Tetrahydro-1,4-oxazine"]
[301,87.06841,"C4H9NO","butyramide",null,6.909692074430169,null,null,"Metacyc",{"$nulls":5},"BUTYRAMIDE",null,50724,null,"DNSISZSEWVHGLH-UHFFFAOYSA-N","CCCC(N)=O",-0.01,0.11,{"v":1.2589254116356768E-10,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,0.011,87.07,1,1,null,-0.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.12,"d":"0.120"},{"v":0.12,"d":"0.120"},0.115,0]
[302,87.06841,"C4H9NO","N,N-dimethylacetamide",null,7.418595891067689,null,null,"Metacyc",{"$nulls":5},"CPD0-1232",{"$nulls":3},"FXHOOIRPVKKKFG-UHFFFAOYSA-N","CN(C)C(C)=O",-0.54,-0.58,{"v":1.2589254116356768E-10,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},87.07,0,1,null,-0.9,{"$nulls":13},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.583,0]
[303,87.06841,"C4H9NO","N-isopropylformamide",null,7.325287332892163,null,null,"Metacyc",{"$nulls":5},"CPD-11435",{"$nulls":4},"CC(C)NC=O",-0.13,-0.08,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":2.5118863684138391E-8,"d":"0.00"},1,0,0,0.011,87.07,1,1,null,-0.5,{"$nulls":5},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.082,0]
[304,87.06841,"C4H9NO","(Z)-2-methylpropanal-oxime",null,6.790444376638436,null,null,"Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",{"$nulls":4},"CPD-4861",{"$nulls":3},"SYJPAKDNFZLSMV-HYXAFXHYSA-N","CC(C)C=NO",0.57,0.62,{"v":2.5118801219519865E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0]
[305,87.06841,"C4H9NO","3-pyrrolidinol",null,14.112960126450389,null,null,"Metacyc",{"$nulls":5},"CPD-7387",{"$nulls":3},"JHHZLHWJQPUNKB-UHFFFAOYSA-N","OC1CCNC1",-1,-4.18,{"v":0.9754966324509229,"d":"0.98"},{"v":1.2589238269029688E-6,"d":"0.00"},0,0,0,0.023,87.07,2,2,null,10.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":-4.17,"d":"-4.170"},{"v":-3.86,"d":"-3.860"},-2.538,0]
[306,87.06841,"C4H9NO","ethylacetimidate",null,6.875266267300151,null,null,"Metacyc",{"$nulls":5},"ETHYLACETIMIDATE",{"$nulls":3},"JMIAPORGEDIDLT-UHFFFAOYSA-O","CCOC(C)=N",0.28,-3.04,{"v":0.02450336755033601,"d":"0.02"},{"v":0,"d":"0.00"},2,0,0,0.011,87.07,1,1,null,7.4,{"$nulls":13},{"v":-1.65,"d":"-1.650"},{"v":-0.05,"d":"-0.050"},0.248,0]
[307,87.06841,"C4H9NO","isobutyramide",null,7.1521107581954855,null,null,"Metacyc",{"$nulls":5},"ISOBUTYRAMIDE","563-83-7",null,null,"WFKAJVHLWXSISD-UHFFFAOYSA-N","CC(C)C(N)=O",0.16,0.21,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},1,0,0,0.011,87.07,1,1,null,-0.8,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[308,87.1048,"C5H13N","3-Methylbutanamine",null,8.930909195232669,null,null,"KEGG",null,null,"C02640",{"$nulls":3},"107-85-7",null,null,"BMFVGAAISNGQNM-UHFFFAOYSA-N","CC(C)CCN",0.99,-2.05,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},2,0,0,0.011,87.1,1,1,null,10.2,{"$nulls":13},{"v":-2.04,"d":"-2.040"},{"v":-1.61,"d":"-1.610"},-0.233,0,null,"Isoamylamine_Isopentylamine"]
[309,87.1048,"C5H13N","n-amylamine",null,8.388137024670213,null,null,"Metacyc",{"$nulls":5},"CPD-3681","110-58-7",null,null,"DPBLXKKOBLCELK-UHFFFAOYSA-O","CCCCCN",0.99,-1.89,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,0.011,87.1,1,1,null,10.2,{"$nulls":13},{"v":-1.88,"d":"-1.880"},{"v":-1.46,"d":"-1.460"},-0.082,0]
[310,87.90561,"[Sr]2+","Strontium",null,12.366263900850306,null,null,"HMDB",null,null,"C13884",null,"HMDB03642","CPD-8886","7440-24-6",33324,null,"PWYYWQHXAPXYMF-UHFFFAOYSA-N","[Sr++]",{"v":-0.3,"d":"-0.30"},{"v":-0.3,"d":"-0.30"},{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},87.62,0,0,2,{"$nulls":14},{"v":-0.3,"d":"-0.300"},{"v":-0.3,"d":"-0.300"},{"v":-0.3,"d":"-0.300"},0,null,"Sr2+"]
[311,87.90701,"FeS","[FeS] iron-sulfur cluster",null,6.658790499512036,null,null,"Metacyc",{"$nulls":5},"CPD-5",{"$nulls":3},"MBMLMWLHJBBADN-UHFFFAOYSA-N","S=[Fe]",0.78,0.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},87.91,0,0,{"$nulls":15},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[312,88.01605,"C3H4O3","Pyruvate",{"v":7.64,"d":"7.64000"},9.17928466679112,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Pentose phosphate pathway__Ascorbate and aldarate metabolism__Biosynthesis of steroids__Alanine and aspartate metabolism__Glycine, serine and threonine metabolism","map00010+C00022","C00022","LMFA01060077","HMDB00243","PYRUVATE","127-17-3",8685,117,"LCTONWCANYUPML-UHFFFAOYSA-N","CC(=O)C(O)=O",0.07,-0.61,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":0.9999992056723962,"d":"1.00"},1,0,0,0.011,88.02,1,3,null,-9.6,{"$nulls":5},{"v":2.9,"d":"2.90"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-3.42,"d":"-3.420"},-3.462,0,null,"Pyruvic acid_2-Oxopropanoate_2-Oxopropanoic acid_Pyroracemic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[313,88.01605,"C3H4O3","3-Oxopropanoate",null,9.192837050437706,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Inositol metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__3-Chloroacrylic acid degradation","map00052+C00222","C00222",null,"HMDB11111","MALONATE-S-ALD","926-61-4",1651,null,"OAKURXIZZOAYBC-UHFFFAOYSA-N","OC(=O)CC=O",-0.49,-0.68,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999956857246995,"d":"1.00"},2,0,0,0.011,88.02,1,3,null,-7.2,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-2.23,"d":"-2.230"},{"v":-3.77,"d":"-3.770"},-4.011,0,null,"Malonate semialdehyde","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[314,88.01605,"C3H4O3","3-Hydroxypropenoate",null,10.151645710375554,null,null,"KEGG_Metacyc",null,null,"C12069",null,null,"CPD-1135",{"$nulls":3},"ZJKIBABOSPFBNO-OWOJBTEDSA-N","O\\C=C\\C(O)=O",-0.06,-0.15,{"v":5.011872336272712e-16,"d":"0.00"},{"v":1.0908965018134602,"d":"1.09"},1,0,0,0.023,88.02,2,3,null,-6.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.15,"d":"-3.150"},-3.613,0]
[315,88.03467,"C4H8S","tetrahydrothiophene",null,6.351957870171849,null,null,"Metacyc",{"$nulls":5},"TETRAHYDROTHIOPHENE","110-01-0",48458,null,"RAOIDOHSFRTOEL-UHFFFAOYSA-N","C1CCSC1",1.21,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},88.03,0,0,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.422,0,{"$nulls":11},"Ecocyc"]
[316,88.05243,"C4H8O2","Butanoic acid",null,8.013128112881315,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","map00650+C00246","C00246","LMFA01010004","HMDB00039","BUTYRIC_ACID","107-92-6",30772,107,"FERIUCNNQQJTOY-UHFFFAOYSA-N","CCCC(O)=O",0.92,0.91,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},2,0,0,0.011,88.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.23,"d":"0.230"},{"v":-1.53,"d":"-1.530"},-2.503,0,null,"Butanoate_Butyrate_Butyric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[318,88.05243,"C4H8O2","(R)-Acetoin",null,7.361417776927059,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__C5-Branched dibasic acid metabolism","map00650+C00810","C00810",null,"HMDB03243","CPD-10353","513-86-0",335,103,"ROWKJAVDOGWPAT-GSVOUGTGSA-N","C[C@@H](O)C(C)=O",-0.14,-0.14,{"v":3.9811975980745636E-13,"d":"0.00"},{"v":1.9953809943651349E-5,"d":"0.00"},1,0,0,0.011,88.05,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.142,0,null,"(R)-2-Acetoin_(R)-3-Hydroxy-2-butanone_(R)-Dimethylketol_(R)-3-Hydroxybutan-2-one","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[319,88.05243,"C4H8O2","(S)-Acetoin",null,7.361417776927059,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C01769","C01769",null,"HMDB03243","CPD-255",null,412,null,"ROWKJAVDOGWPAT-UHFFFAOYSA-N","C[C@H](O)C(C)=O",0.06,-0.14,{"v":3.9811975980745636E-13,"d":"0.00"},{"v":1.9953809943651349E-5,"d":"0.00"},1,0,0,0.011,88.05,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.142,0,null,"(S)-2-Acetoin","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[317,88.05243,"C4H8O2","2-Methylpropanoate",null,8.33362042421315,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biphenyl degradation","map00621+C02632","C02632","LMFA01020071","HMDB01873","ISOBUTYRATE","79-31-2",1212,106,"KQNPFQTWMSNSAP-UHFFFAOYSA-N","CC(C)C(O)=O",1.02,1,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,0.011,88.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.3,"d":"0.300"},{"v":-1.47,"d":"-1.470"},-2.413,0,null,"2-Methylpropanoic acid_Isobutyric acid_Isobutanoate_Dimethylacetic acid_Isobutyrate",{"$nulls":6},"hsa"]
[320,88.05243,"C4H8O2","Ethyl acetate",null,6.387040854561855,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C00849",null,null,"ETHYLACETATE","141-78-6",2389,null,"XEKOWRVHYACXOJ-UHFFFAOYSA-N","CCOC(C)=O",0.28,0.28,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},88.05,0,1,null,-7,{"$nulls":13},{"v":0.28,"d":"0.280"},{"v":0.28,"d":"0.280"},0.279,0]
[321,88.05243,"C4H8O2","1,4-Dioxane",null,7.1291124647210395,null,null,"KEGG_Metacyc",null,null,"C14440",null,null,"CPD0-1682","123-91-1",34064,null,"RYHBNJHYFVUHQT-UHFFFAOYSA-N","C1COCCO1",-0.09,-0.09,{"v":1.5751531778108357E-13,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},88.05,0,2,null,-3.9,{"v":-4.5,"d":"-4.50"},{"$nulls":12},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.094,0,null,"p-Dioxane"]
[322,88.05243,"C4H8O2","D-(-)-3-hydroxybutyrate",null,7.28385066572534,null,null,"Metacyc",{"$nulls":5},"CPD-8445",{"$nulls":3},"HSJKGGMUJITCBW-SCSAIBSYSA-N","CC(O)CC=O",-0.84,-0.55,{"v":2.5119864315032726E-12,"d":"0.00"},{"v":1.634986772238772E-5,"d":"0.00"},2,0,0,0.011,88.05,1,2,null,-2.6,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},-0.546,0]
[323,88.06366,"C3H8N2O","N,N'-Dimethylurea",null,8.98679680385696,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232+C16364","C16364",{"$nulls":3},"96-31-1",null,null,"MGJKQDOBUOMPEZ-UHFFFAOYSA-N","CNC(=O)NC",-0.92,-0.92,{"v":9.661799169766462e-12,"d":"0.00"},{"v":2.3728454752054891E-7,"d":"0.00"},0,0,0,0.023,88.06366289,2,1,null,-2.014941994,{"$nulls":5},15.62473044,{"$nulls":7},-0.916,-0.916,-0.916,0,null,"1,3-Dimethylurea",{"$nulls":6},"hsa","dme"]
[324,88.06366,"C3H8N2O","alaninamide",null,9.511297607004108,null,null,"Metacyc",{"$nulls":5},"CPD-7692",{"$nulls":3},"HQMLIDZJXVVKCW-UHFFFAOYSA-O","CC(N)C(N)=O",-1.4,-4.41,{"v":0.20076000891315202,"d":"0.20"},{"v":3.1622775601683821E-8,"d":"0.00"},1,0,0,0.023,88.06,2,2,null,8.4,{"v":-4.3,"d":"-4.30"},{"$nulls":4},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-4.04,"d":"-4.040"},{"v":-2.42,"d":"-2.420"},-1.482,0]
[325,88.06366,"C3H8N2O","&beta;-alanine amide",null,10.575300100039271,null,null,"Metacyc",{"$nulls":5},"CPD-8981",{"$nulls":4},"NCCC(N)=O",-1.75,-4.75,{"v":0.5573116337702358,"d":"0.56"},{"v":1.9952622751581667E-8,"d":"0.00"},2,0,0,0.023,88.06,2,2,null,9.1,{"v":-2.1,"d":"-2.10"},{"$nulls":4},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-4.65,"d":"-4.650"},{"v":-3.43,"d":"-3.430"},-2.085,0]
[326,88.08882,"C5H12O","3-Methylbutanol",null,6.418504107291767,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07328",null,"HMDB06007","CPD-7032","123-51-3",1597,null,"PHTQWCKDNZKARW-UHFFFAOYSA-N","CC(C)CCO",1.09,1.09,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":6.3095734049912264E-9,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.9,{"$nulls":5},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.092,0,null,"Isoamyl alcohol_Isopentyl alcohol"]
[327,88.08882,"C5H12O","Methyl tert-butyl ether",null,6.221647975913058,null,null,"KEGG",null,null,"C11344",{"$nulls":3},"1634-04-4",6860,null,"BZLVMXJERCGZMT-UHFFFAOYSA-N","COC(C)(C)C",1.18,1.18,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},88.09,0,1,null,-4.1,{"$nulls":13},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.179,0,null,"tert-Butyl methyl ether"]
[328,88.08882,"C5H12O","2-methylbutanol",null,6.382214615225012,null,null,"Metacyc","isoleucine degradation II",{"$nulls":4},"CPD-7033",null,48945,null,"QPRQEDXDYOZYLA-UHFFFAOYSA-N","CCC(C)CO",1.04,1.17,{"v":1.9952623149290722E-11,"d":"0.00"},{"v":3.1622776501683797E-9,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.7,{"$nulls":5},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":1.17,"d":"1.170"},{"v":1.17,"d":"1.170"},{"v":1.17,"d":"1.170"},0]
[329,88.08882,"C5H12O","n-pentanol",null,6.110717294314309,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB13036","PENTANOL","71-41-0",44884,null,"AMQJEAYHLZJPGS-UHFFFAOYSA-N","CCCCCO",1.04,1.25,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},3,0,0,0.011,88.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},0]
[330,88.10005,"C4H12N2","Putrescine",{"v":12.86,"d":"12.86000"},17.02640048306614,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutathione metabolism__Alkaloid biosynthesis II","map00330+C00134","C00134",null,"HMDB01414","PUTRESCINE","110-60-1",8650,3226,"KIDHWZJUCRJVML-UHFFFAOYSA-N","NCCCCN",-0.85,-6.91,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},3,0,0,0.023,88.1,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6.89,"d":"-6.890"},{"v":-6.05,"d":"-6.050"},-3.287,0,null,"1,4-Butanediamine_1,4-Diaminobutane_Tetramethylenediamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[331,89.01129,"C2H3NO3","Oxamate",null,11.218512557796059,null,null,"KEGG_Metacyc","allantoin degradation IV (anaerobic)",null,"C01444",null,null,"OXAMATE","471-47-6",7818,null,"SOWBFZRMHSNYGE-UHFFFAOYSA-N","NC(=O)C(O)=O",-1.07,-2.13,{"v":6.309573444801939E-16,"d":"0.00"},{"v":0.9999998832985256,"d":"1.00"},1,0,0,0.022,89.01,2,3,null,-6.2,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-3.98,"d":"-3.980"},{"v":-4.58,"d":"-4.580"},{"v":-4.6,"d":"-4.600"},0,null,"Oxamic acid_Oxalic monoamide",{"$nulls":9},"Ecocyc"]
[332,89.04768,"C3H7NO2","L-Alanine",{"v":12.23,"d":"12.23000"},11.984132325732102,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Cysteine metabolism__Taurine and hypotaurine metabolism__Selenoamino acid metabolism__D-Alanine metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","map00250+C00041","C00041",null,"HMDB00161","L-ALPHA-ALANINE","56-41-7",6171,11,"QNAYBMKLOCPYGJ-REOHCLBHSA-N","C[C@H](N)C(O)=O",-2.98,-3.01,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999683772334,"d":"1.00"},1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"L-2-Aminopropionic acid_L-alpha-Alanine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[333,89.04768,"C3H7NO2","beta-Alanine",{"v":12.56,"d":"12.56000"},12.294280885085294,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00240+C00099","C00099",null,"HMDB00056","B-ALANINE","107-95-9",10343,36,"UCMIRNVEIXFBKS-UHFFFAOYSA-N","NCCC(O)=O",-3.3,-3.71,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999874109043694,"d":"1.00"},2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.31,"d":"-3.310"},-3.323,0,null,"3-Aminopropionic acid_3-Aminopropanoate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[334,89.04768,"C3H7NO2","D-Alanine",null,11.984132325732102,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__D-Alanine metabolism__Peptidoglycan biosynthesis__Vitamin B6 metabolism","map00250+C00133","C00133",null,"HMDB01310","D-ALANINE","338-69-2",4087,null,"QNAYBMKLOCPYGJ-UWTATZPHSA-N","C[C@@H](N)C(O)=O",-2.98,-3.01,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999683772334,"d":"1.00"},1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"D-2-Aminopropionic acid_D-Ala","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[335,89.04768,"C3H7NO2","Sarcosine",null,12.316770529395182,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00213","C00213",null,"HMDB00271","SARCOSINE","107-97-1",9029,51,"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","CNCC(O)=O",-3.32,-3.33,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999998741074747,"d":"1.00"},2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.32,"d":"-3.320"},{"v":-3.34,"d":"-3.340"},0,null,"N-Methylglycine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[336,89.04768,"C3H7NO2","Urethane",null,7.00196239363401,null,null,"KEGG_Metacyc",null,null,"C01537",null,null,"URETHAN","51-79-6",9892,null,"JOYRKODLDBILNP-UHFFFAOYSA-N","CCOC(N)=O",-0.05,-0.05,{"v":0,"d":"0.00"},{"v":3.1622766601686953E-7,"d":"0.00"},2,0,0,0.011,89.05,1,1,{"$nulls":7},{"v":15.5,"d":"15.50"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.054,0,null,"Ethyl carbamate"]
[337,89.04768,"C3H7NO2","2-Nitropropane",null,7.384891862616165,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2-nitropropane degradation",null,"C02116",null,null,"CPD-244","79-46-9",1226,null,"FGLBSLMDCBOPQK-UHFFFAOYSA-N","CC(C)[N+]([O-])=O",0.79,0.79,{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},1,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9,"d":"9.00"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.78,"d":"0.780"},0.509,0]
[338,89.04768,"C3H7NO2","HMMF",null,8.061802056982264,null,null,"KEGG",null,null,"C11488",{"$nulls":3},"20546-32-1",null,null,"KOCFTADHOAAXFC-UHFFFAOYSA-N","CN(CO)C=O",-1.21,-1.21,{"v":1.6479889268839714E-11,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.011,89.05,1,2,null,-1.8,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-1.21,"d":"-1.210"},{"v":-1.21,"d":"-1.210"},-1.212,0,null,"N-Hydroxymethyl-N-methylformamide"]
[339,89.04768,"C3H7NO2","1-nitropropane",null,7.02360751418658,null,null,"Metacyc",{"$nulls":5},"CPD-8127",{"$nulls":3},"JSZOAYXJRCEYSX-UHFFFAOYSA-N","CCC[N+]([O-])=O",1.1,0.9,{"v":1,"d":"1.00"},{"v":1.3338605754168775,"d":"1.33"},2,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":0.89,"d":"0.890"},0.734,0]
[340,89.04768,"C3H7NO2","glycine methyl ester",null,7.589171033530647,null,null,"Metacyc",{"$nulls":5},"CPD-9383",{"$nulls":3},"KQSSATDQUYCRGS-UHFFFAOYSA-N","COC(=O)CN",-1.04,-3.93,{"v":0.012432735254442426,"d":"0.01"},{"v":0,"d":"0.00"},2,0,0,0.011,89.05,1,2,null,7.1,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":-2.59,"d":"-2.590"},{"v":-1.17,"d":"-1.170"},-1.007,0]
[341,89.05891,"C2H7N3O","N-(Aminomethyl)urea",null,10.524994766710945,null,null,"KEGG",null,null,"C06383",{"$nulls":4},7094,null,"CKLDBLDTILPFHV-UHFFFAOYSA-N","NCNC(N)=O",-1.83,-4.85,{"v":0.11181576977851498,"d":"0.11"},{"v":7.9432760376743888E-7,"d":"0.00"},1,0,0,0.034,89.06,3,2,null,8.1,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-4.27,"d":"-4.270"},{"v":-2.58,"d":"-2.580"},-1.876,0]
[342,89.08406,"C4H11NO","N-dimethylethanolamine",null,8.409274347153241,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5602",{"$nulls":3},"UEEJHVSXFDXPFK-UHFFFAOYSA-O","CN(C)CCO",-0.59,-4,{"v":0.5000000000031622,"d":"0.50"},{"v":2.5118858005523962E-7,"d":"0.00"},2,0,0,0.011,89.08,1,2,null,9,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-3.71,"d":"-3.710"},{"v":-2.13,"d":"-2.130"},-0.815,0,{"$nulls":5},"PfApicyc"]
[343,89.98724,"C3H3OCl","cis-3-Chloroallyl aldehyde",null,6.443329414479666,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C16348","C16348",{"$nulls":6},"ZSOPPQGHWJVKJB-UPHRSURJSA-N","Cl\\C=C/C=O",0.52,0.69,{"v":5.011872336272689e-15,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},89.99,0,1,null,-5.3,{"$nulls":13},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.692,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[344,89.98724,"C3H3OCl","3-Chloroallyl aldehyde",null,6.443329414479666,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06613","C06613",{"$nulls":6},"ZSOPPQGHWJVKJB-OWOJBTEDSA-N","Cl\\C=C\\C=O",0.69,0.69,{"v":5.011872336272689e-15,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},89.99,0,1,null,-5.3,{"$nulls":13},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.692,0,null,"trans-3-Chloroallyl aldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[345,89.99531,"C2H2O4","Oxalate",{"v":13.48,"d":"13.48000"},13.734394250066929,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glyoxylate and dicarboxylate metabolism","map00630+C00209","C00209","LMFA01170031","HMDB02329","OXALATE","144-62-7",7811,113,"MUBZPKHOEPUJKR-UHFFFAOYSA-N","OC(=O)C(O)=O",-0.26,-2.48,{"v":0,"d":"0.00"},{"v":1.9999873857855057,"d":"2.00"},1,0,0,0.022,90,2,4,{"$nulls":7},{"v":1.4,"d":"1.40"},{"v":4.1,"d":"4.10"},{"$nulls":6},{"v":-5.1,"d":"-5.100"},{"v":-6.89,"d":"-6.890"},-7.304,0,null,"Oxalic acid_Ethanedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[346,90.01394,"C3H6OS","Propanethial S-oxide",null,6.236178864545167,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08389",null,null,"CPD-9305","32157-29-2",null,null,"BAZSXBOAXJLRNH-UHFFFAOYSA-N","CCC=S=O",1.15,1.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},90.01,0,1,{"$nulls":15},{"v":1.15,"d":"1.150"},{"v":1.15,"d":"1.150"},1.146,0,null,"Thiopropanal S-oxide"]
[347,90.01394,"C3H6OS","allylsulfenate",null,6.388230492710482,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9273",{"$nulls":3},"WLHNIAVMSNXYHO-UHFFFAOYSA-N","OSCC=C",0.81,1.16,{"v":6.309573444797961E-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},2,0,0,0.011,90.01,1,1,null,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":1.16,"d":"1.160"},{"v":1.16,"d":"1.160"},1.157,0]
[348,90.01394,"C3H6OS","1-propenylsulfenate",null,6.62931932679512,null,null,"Metacyc","isoalliin degradation",{"$nulls":4},"CPD-9304",{"$nulls":3},"MJPOWQTYEJVYKF-NSCUHMNNSA-N","CC=CSO",0.96,1.19,{"v":5.011872336270202e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.011,90.01,1,1,null,-3.3,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":1.19,"d":"1.190"},{"v":1.19,"d":"1.190"},1.189,0]
[349,90.0317,"C3H6O3","(R)-Lactate",{"v":8.83,"d":"8.83000"},10.5401910858062,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism","map00620+C00256","C00256","LMFA01050002","HMDB01311","D-LACTATE","10326-41-7",341,6150,"JVTAAEKCZFNVCJ-UWTATZPHSA-N","C[C@@H](O)C(O)=O",-0.47,-0.65,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999962023464876,"d":"1.00"},1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"D-Lactate_D-Lactic acid_D-2-Hydroxypropanoic acid_D-2-Hydroxypropionic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[350,90.0317,"C3H6O3","Glyceraldehyde",null,8.670979151833537,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","GlycerolipidMetabolism",null,"C02154",null,"HMDB01051","CPD0-1551","367-47-5",5445,4176,"MNQZXJOMYWMBOU-UHFFFAOYSA-N","OCC(O)C=O",-1.68,-1.68,{"v":1.1995513503601635E-12,"d":"0.00"},{"v":1.5925873149223575E-4,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,"2,3-Dihydroxypropionaldehyde_2,3-Dihydroxypropanal_Glycerose_Aldotriose","Central","Trypanocyc"]
[351,90.0317,"C3H6O3","3-Hydroxypropanoate",null,10.313881838784878,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410+C01013","C01013","LMFA01050003","HMDB00700","3-HYDROXY-PROPIONATE","503-66-2",1553,5668,"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","OCCC(O)=O",-0.8,-0.88,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":0.9999842513192501,"d":"1.00"},2,0,0,0.022,90.03,2,3,null,-2.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.12,"d":"-2.120"},{"v":-3.84,"d":"-3.840"},{"v":-4.31,"d":"-4.310"},0,null,"3-Hydroxypropanoic acid_3-Hydroxypropionate_3-Hydroxypropionic acid_Hydracrylic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[352,90.0317,"C3H6O3","Glycerone",null,8.553824631464359,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Methane metabolism","map00561+C00184","C00184",null,"HMDB01882","DIHYDROXYACETONE","96-26-4",5453,3227,"RXKJFZQQPQGTFL-UHFFFAOYSA-N","OCC(=O)CO",-1.53,-1.53,{"v":1.0023784483257462E-12,"d":"0.00"},{"v":3.793131026764165E-5,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3.3,{"v":-3.3,"d":"-3.30"},{"v":-8.4,"d":"-8.40"},{"$nulls":3},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":-1.53,"d":"-1.530"},{"v":-1.53,"d":"-1.530"},-1.528,0,null,"Dihydroxyacetone_1,3-Dihydroxyacetone_1,3-Dihydroxy-2-propanone_1,3-Dihydroxypropan-2-one","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[353,90.0317,"C3H6O3","(S)-Lactate",null,10.5401910858062,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Pyruvate metabolism__Propanoate metabolism__Styrene degradation","map00010+C00186","C00186",null,"HMDB00190","L-LACTATE","79-33-4",422,116,"JVTAAEKCZFNVCJ-REOHCLBHSA-N","C[C@H](O)C(O)=O",-0.47,-0.65,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999962023464876,"d":"1.00"},1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"L-Lactate_L-Lactic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[354,90.0317,"C3H6O3","D-Glyceraldehyde",null,8.670979151833537,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism__Glycerolipid metabolism","map00051+C00577","C00577",null,null,"GLYCERALD","453-17-8",4186,null,"MNQZXJOMYWMBOU-VKHMYHEASA-N","OC[C@@H](O)C=O",-1.68,-1.68,{"v":1.1995513503601635E-12,"d":"0.00"},{"v":1.5925873149223575E-4,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[355,90.04293,"C2H6N2O2","Methylazoxymethanol",null,9.886022407294307,null,null,"KEGG_Metacyc",null,null,"C02390",null,null,"CPD-2421","590-96-5",6868,null,"BJNBRIBHKLJMAG-ARJAWSKDSA-N","C\\[N+]([O-])=N/CO",-1.42,-1.49,{"v":1.0000158486809394,"d":"1.00"},{"v":1.0001258766942425,"d":"1.00"},1,0,0,0.011,90.04,1,4,1,4.2,{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},0,null,"CH3-N(O)=N-CH2OH"]
[356,90.04293,"C2H6N2O2","N-(Hydroxymethyl)urea",null,9.961791701204442,null,null,"KEGG_Metacyc",null,null,"C06384",null,null,"N-HYDROXYMETHYLUREA","1000-82-4",7097,null,"VGGLHLAESQEWCR-UHFFFAOYSA-N","NC(=O)NCO",-1.72,-1.72,{"v":1.5011872336260202E-12,"d":"0.00"},{"v":1.7943119253009547E-5,"d":"0.00"},1,0,0,0.033,90.04,3,2,null,-3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},0]
[357,90.05032,"C4H10S","Diethyl sulfide",null,5.780937035013246,null,null,"KEGG",null,null,"C02272",{"$nulls":3},"352-93-2",4526,null,"LJSQFQKUNVCTIA-UHFFFAOYSA-N","CCSCC",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},90.05,0,0,{"$nulls":15},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},0,null,"Ethyl sulfide_Ethyl thioether_Diethyl thioether"]
[358,90.06808,"C4H10O2","(R,R)-Butane-2,3-diol",null,8.093411816834227,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C03044","C03044",null,"HMDB03156","BUTANEDIOL","24347-58-8",357,104,"OWBTYPJTUOEWEK-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)O",-0.38,-0.38,{"v":1.999999999998e-12,"d":"0.00"},{"v":6.5090598260222539E-6,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"(R,R)-2,3-Butanediol_(R,R)-2,3-Butylene glycol","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc"]
[359,90.06808,"C4H10O2","(S,S)-Butane-2,3-diol",null,8.093411816834227,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","map00650+C03046","C03046",null,null,"CPD-346","19132-06-0",445,null,"OWBTYPJTUOEWEK-IMJSIDKUSA-N","C[C@H](O)[C@H](C)O",-0.38,-0.38,{"v":1.999999999998e-12,"d":"0.00"},{"v":6.5090598260222539E-6,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"(S,S)-2,3-Butanediol_(S,S)-2,3-Butylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[360,90.06808,"C4H10O2","2-Ethoxyethanol",null,6.798448521725767,null,null,"KEGG",null,null,"C14687",{"$nulls":3},"110-80-5",34272,null,"ZNQVEEAIQZEUHB-UHFFFAOYSA-N","CCOCCO",-0.39,-0.21,{"v":2.0746951384373237E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},3,0,0,0.011,90.07,1,2,null,-2.7,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.209,0]
[361,90.06808,"C4H10O2","tertiary butyl hydroperoxide",null,6.732216856567023,null,null,"Metacyc",{"$nulls":5},"BUTYL-HYDROPEROXIDE",{"$nulls":3},"CIHOLLKRGTVIJN-UHFFFAOYSA-N","CC(C)(C)OO",0.49,0.98,{"v":7.103901679525821e-14,"d":"0.00"},{"v":0.001991289170728323,"d":"0.00"},1,0,0,0.011,90.07,1,2,null,-4.2,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":11.7,"d":"11.70"},{"$nulls":7},{"v":0.99,"d":"0.990"},{"v":0.99,"d":"0.990"},0.984,0]
[362,90.06808,"C4H10O2","(R,S)-2,3-butanediol",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12004",{"$nulls":34},0]
[363,90.06808,"C4H10O2","1,2-butanediol",null,7.659034815501544,null,null,"Metacyc",{"$nulls":5},"CPD-12010",{"$nulls":3},"BMRWNKZVCUKKSR-UHFFFAOYSA-N","CCC(O)CO",-0.43,-0.27,{"v":2.2589254117915813E-12,"d":"0.00"},{"v":5.1703365116615423E-6,"d":"0.00"},2,0,0,0.022,90.07,2,2,null,-2.9,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.3,"d":"14.30"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},0]
[364,90.07931,"C3H10N2O","DL-1,3-diaminopropan-2-ol",null,14.549053283745458,null,null,"Metacyc",{"$nulls":5},"CPD0-1258",{"$nulls":3},"UYBWIEGTWASWSR-UHFFFAOYSA-P","NCC(O)CN",-2.08,-8.11,{"v":1.000000000001,"d":"1.00"},{"v":2.5118801219519865E-6,"d":"0.00"},2,0,0,0.033,90.08,3,3,null,9.9,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-7.53,"d":"-7.530"},{"v":-5.18,"d":"-5.180"},-3.005,0]
[365,90.07931,"C3H10N2O","N4-hydroxy-1-aminopropane",null,12.088916750539088,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$nulls":4},"CPD-1022",{"$nulls":3},"ANASLDNQNLOBFE-UHFFFAOYSA-O","NCCCNO",-1.37,-4.79,{"v":0.8881905397605293,"d":"0.89"},{"v":7.943281716285494E-8,"d":"0.00"},3,0,0,0.033,90.08,3,3,null,9.9,{"v":3.8,"d":"3.80"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-4.28,"d":"-4.280"},{"v":-3.62,"d":"-3.620"},-2.172,0]
[366,90.9728,"CHNO2S","cyanosulfurous acid anion",null,8.185271475291554,null,null,"HMDB",{"$nulls":4},"HMDB12916",{"$nulls":5},"O[S]([O-])C",-0.73,-0.73,{"v":1.702276076403303e-12,"d":"0.00"},{"v":8.31758298290276e-06,"d":"0.00"},0,0,0,0.0125,80.11,1,2,null,-3.07,-3.07,{"$nulls":4},14.08,19.84,{"$nulls":6},-0.731,-0.731,-0.731,0]
[367,91.02694,"C2H5NO3","carboxymethoxylamine",null,10.41918625990251,null,null,"Metacyc",{"$nulls":5},"CARBOXYMETHOXYLAMINE","645-88-5",null,null,"NQRKYASMKDDGHT-UHFFFAOYSA-M","NOCC(O)=O",-1.94,-2.25,{"v":3.1621776633305573E-5,"d":"0.00"},{"v":0.9999984151093194,"d":"1.00"},2,0,0,0.022,91.03,2,4,null,4.5,{"$nulls":5},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-3.07,"d":"-3.070"},{"v":-4.3,"d":"-4.300"},-4.411,0]
[368,91.02694,"C2H5NO3","2-nitroethanol",null,9.701084809232851,null,null,"Metacyc",{"$nulls":5},"CPD-8149",{"$nulls":3},"UGXHCASBUYZZDN-UHFFFAOYSA-N","OCC[N+]([O-])=O",-0.45,-0.67,{"v":1.000000000001585,"d":"1.00"},{"v":1.9875685236693845,"d":"1.99"},2,0,0,0.011,91.03,1,3,1,-2.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.1,"d":"7.10"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.68,"d":"-0.680"},{"v":-1.18,"d":"-1.180"},-2.577,0]
[369,91.06333,"C3H9NO2","3-Aminopropane-1,2-diol",null,12.03657068938409,null,null,"KEGG_Metacyc",null,null,"C06057",null,null,"3-AMINO-12-PROPANEDIOL",{"$nulls":3},"KQIGMPWTAHJUMN-VKHMYHEASA-N","NC[C@H](O)CO",-1.95,-4.98,{"v":0.6131368201547737,"d":"0.61"},{"v":1.0199426192686171E-5,"d":"0.00"},2,0,0,0.033,91.06,3,3,null,9.2,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"$nulls":3},{"v":14,"d":"14.00"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.75,"d":"-3.750"},-2.371,0]
[370,91.06333,"C3H9NO2","serinol",null,12.043004964257824,null,null,"Metacyc",{"$nulls":5},"CPD-9382","534-03-2",295310,null,"KJJPLEZQSCZCKE-UHFFFAOYSA-O","NC(CO)CO",-2.03,-4.98,{"v":0.6131368201563124,"d":"0.61"},{"v":1.90111834659553E-6,"d":"0.00"},2,0,0,0.033,91.06,3,3,null,9.2,{"v":-2.8,"d":"-2.80"},{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.76,"d":"-3.760"},-2.376,0]
[371,91.9932,"C2H4O2S","Thioglycolate",null,9.995433759482074,null,null,"KEGG_Metacyc",null,null,"C02086",null,null,"THIOGLYCOLATE","68-11-1",9554,null,"CWERGRDVMFNCDR-UHFFFAOYSA-N","OC(=O)CS",0,-0.08,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":1.111799921097377,"d":"1.11"},1,0,0,0.022,91.99,2,2,null,-9.9,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":9.9,"d":"9.90"},{"$nulls":6},{"v":-1.32,"d":"-1.320"},{"v":-3.03,"d":"-3.030"},-3.554,0,null,"Mercaptoacetic acid_Mercaptoethanoic acid_Thioglycolic acid",{"$nulls":9},"Ecocyc"]
[372,92.00289,"C3H5OCl","trans-3-Chloro-2-propene-1-ol",null,6.974113944395608,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06611","C06611",{"$nulls":4},10710,null,"HJGHXDNIPAWLLE-OWOJBTEDSA-N","OCC=CCl",0.53,0.53,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,0.011,92,1,1,null,-2.5,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[373,92.00289,"C3H5OCl","cis-3-Chloro-2-propene-1-ol",null,6.974113944395608,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06612","C06612",{"$nulls":4},10473,null,"HJGHXDNIPAWLLE-UPHRSURJSA-N","OCC=CCl",0.53,0.53,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,0.011,92,1,1,null,-2.5,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[374,92.00289,"C3H5OCl","Epichlorohydrin",null,6.450409656988726,null,null,"KEGG",null,null,"C14449",{"$nulls":3},"106-89-8",34737,null,"BRLQWZUYTZBJKN-UHFFFAOYSA-N","C1C(O1)CCl",0.68,0.68,{"v":6.49577313866468E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},92.00289249,0,1,null,-4.187369151,{"$nulls":13},0.677,0.677,0.677,0,null,"1-Chloro-2,3-epoxypropane"]
[375,92.02959,"C3H8OS","methylmercaptoethanol",null,6.824926775804418,null,null,"Metacyc",{"$nulls":5},"CPD-7677",{"$nulls":3},"WBBPRCNXBQTYLF-UHFFFAOYSA-N","CSCCO",0.11,0.27,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},2,0,0,0.011,92.03,1,1,null,-2.6,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.27,"d":"0.270"},{"v":0.27,"d":"0.270"},0.274,0]
[376,92.02959,"C3H8OS","mercapto-2-propanol",null,7.601699350800831,null,null,"Metacyc",{"$nulls":5},"CPD-7678",{"$nulls":3},"FETFXNFGOYOOSP-UHFFFAOYSA-N","CC(O)CS",0.06,0.3,{"v":1.995262566153545e-12,"d":"0.00"},{"v":0.1118158956706422,"d":"0.11"},1,0,0,0.022,92.03,2,1,null,-2.7,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":9.9,"d":"9.90"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},{"v":0.26,"d":"0.260"},0]
[377,92.04735,"C3H8O3","Glycerol",{"v":8.93,"d":"8.93000"},9.56643025370416,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Galactose metabolism__Glycerolipid metabolism","map00052+C00116","C00116",null,"HMDB00131","GLYCEROL","56-81-5",5448,105,"PEDCQBHIVMGVHV-UHFFFAOYSA-N","OCC(O)CO",-1.84,-1.84,{"v":2.3981071705513384E-12,"d":"0.00"},{"v":2.5828623137136005E-5,"d":"0.00"},2,0,0,0.033,92.05,3,3,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-1.84,"d":"-1.840"},{"v":-1.84,"d":"-1.840"},-1.839,0,null,"Glycerin_1,2,3-Trihydroxypropane_1,2,3-Propanetriol","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[378,92.0626,"C7H8","Toluene",null,5.899856292735285,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__Benzoate degradation via CoA ligation","map00622+C01455","C01455",null,null,"TOLUENE","108-88-3",9624,null,"YXFVVABEGXRONW-UHFFFAOYSA-N","Cc1ccccc1",2.49,2.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},92.06,0,0,{"$nulls":15},{"v":2.49,"d":"2.490"},{"v":2.49,"d":"2.490"},2.487,0,null,"Methylbenzene_Toluol",null,"TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[379,92.97069,"CH3NS2","sodium diethyldithiocarbamate",null,7.834846721298885,null,null,"Metacyc",{"$nulls":5},"DIETHYLDITHIOCARBAMATE",{"$nulls":3},"DKVNPHBNOWQYFE-UHFFFAOYSA-M","NC(S)=S",0.54,-0.13,{"v":0,"d":"0.00"},{"v":0.9999998741074747,"d":"1.00"},0,0,0,0.022,92.97,2,0,{"$nulls":7},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-0.29,"d":"-0.290"},{"v":-0.3,"d":"-0.300"},-0.296,0]
[380,93.05785,"C6H7N","Aniline",null,6.930226430030613,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626+C00292","C00292",null,"HMDB03012","ANILINE","62-53-3",2732,489,"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","Nc1ccccc1",1.14,0.01,{"v":3.9809132225250454E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.011,93.06,1,1,null,4.6,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.14,"d":"1.140"},1.144,0,null,"Phenylamine_Benzenamine_Arylamine"]
[381,93.05785,"C6H7N","N-Methylpyridinium",null,12.470068591204976,null,null,"KEGG_Metacyc",null,null,"C02724",null,null,"CPD-393",null,7324,null,"PQBAWAQIRZIWIV-UHFFFAOYSA-N","C[n+]1ccccc1",-3.19,-3.19,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},94.07,0,0,1,{"$nulls":14},{"v":-3.19,"d":"-3.190"},{"v":-3.19,"d":"-3.190"},-3.188,0]
[382,93.05785,"C6H7N","2-Methylpyridine",null,6.607767932649537,null,null,"KEGG",null,null,"C14447",{"$nulls":3},"109-06-8",34297,null,"BSKHPKMHTQYZBB-UHFFFAOYSA-N","Cc1ccccn1",0.91,-0.51,{"v":6.3055948833989331E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},93.06,0,1,null,5.8,{"$nulls":13},{"v":0.43,"d":"0.430"},{"v":0.88,"d":"0.880"},0.887,0,null,"2-Picoline"]
[383,93.92275,"Cl2Mg","MgCl2",null,8.030481873105071,null,null,"KEGG_Metacyc",null,null,"C07755",null,null,"MGCL2",{"$nulls":3},"TWRXJAOTZQYOKJ-UHFFFAOYSA-L","[Cl-][Mg++][Cl-]",0.47,0.47,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},93.92,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.47,"d":"0.470"},{"v":0.47,"d":"0.470"},0.469,0,null,"Magnesium chloride_Magnesium chloride anhydrous"]
[384,93.93771,"C2Cl2","Dichloroacetylene",null,6.288904710483585,null,null,"KEGG",null,null,"C11089",{"$nulls":3},"7572-29-4",null,null,"ZMJOVJSTYLQINE-UHFFFAOYSA-N","ClC#CCl",1.56,1.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},93.94,0,0,{"$nulls":15},{"v":1.56,"d":"1.560"},{"v":1.56,"d":"1.560"},1.561,0]
[385,93.94181,"CH3Br","methyl bromide",null,6.540679194372914,null,null,"Metacyc",{"$nulls":5},"CPD-12221",{"$nulls":3},"GZUXJHMPEANEGY-UHFFFAOYSA-N","CBr",0.94,1.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},93.94,0,0,{"$nulls":15},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.022,0]
[386,93.98216,"C2H3O2Cl","Chloroacetic acid",null,8.96755236199114,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,2-Dichloroethane degradation__Metabolism of xenobiotics by cytochrome P450","map00361+C06755","C06755",null,null,"CHLOROACETIC-ACID","79-11-8",3622,null,"FOCAUTSVDIKZOP-UHFFFAOYSA-N","OC(=O)CCl",0.42,-0.26,{"v":0,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,0,0,0.011,93.98,1,2,{"$nulls":7},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-2.1,"d":"-2.100"},{"v":-3.15,"d":"-3.150"},-3.214,0,null,"Chloroethanoic acid",null,"Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[387,93.99109,"C2H6S2","Dimethyl disulfide",null,6.147457997093019,null,null,"KEGG_HMDB",null,null,"C08371",null,"HMDB05879",null,"624-92-0",4608,null,"WQOXQRCZOLPYPM-UHFFFAOYSA-N","CSSC",1.35,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},93.99,0,0,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0,null,"Methyl disulfide"]
[388,94.00885,"C2H6O2S","Sulfonylbismethane",null,7.882734300101011,null,null,"KEGG_Metacyc_HMDB","dimethylsulfide degradation II (oxidation) __ superpathway of dimethylsulfone degradation __ dimethylsulfone degradation",null,"C11142",null,"HMDB04983","CPD-10437","67-71-0",9349,7236,"HHVIBTZHLRERCL-UHFFFAOYSA-N","CS(C)(=O)=O",-1.3,-1.3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.01,0,2,{"$nulls":15},{"v":-1.3,"d":"-1.300"},{"v":-1.3,"d":"-1.300"},-1.301,0,null,"Dimethyl sulfone"]
[389,94.04187,"C6H6O","Phenol",{"v":5.07,"d":"5.07000"},6.637939392832163,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__Naphthalene and anthracene degradation__Benzoate degradation via CoA ligation","map00350+C00146","C00146",null,"HMDB00228","PHENOL","108-95-2",8071,128,"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","Oc1ccccc1",1.67,1.67,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,1,0,0.011,94.04,1,1,null,-5.5,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},{"v":1.63,"d":"1.630"},0,null,"Benzenol_Hydroxybenzene_Phenic acid_Phenylic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[390,94.04187,"C6H6O","Arene oxide",null,6.573376995871324,null,null,"KEGG",null,null,"C01782",{"$nulls":6},"WDFZWSZNOFELJY-UHFFFAOYSA-N","O1C2C=CC=CC12",0.96,0.96,{"v":5.011872336272463e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.04,0,1,null,-4.3,{"$nulls":13},{"v":0.96,"d":"0.960"},{"v":0.96,"d":"0.960"},0.955,0]
[391,94.0531,"C5H6N2","4-Aminopyridine",null,8.72260717497811,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13728",{"$nulls":3},"504-24-5",34385,null,"NUKYPUAOHBNCPY-UHFFFAOYSA-N","Nc1ccncc1",-0.07,-1.06,{"v":0.44268836623772007,"d":"0.44"},{"v":0,"d":"0.00"},0,1,0,0.011,94.05,1,2,null,8.9,{"v":-4.9,"d":"-4.90"},{"$nulls":12},{"v":-1.06,"d":"-1.060"},{"v":-0.97,"d":"-0.970"},-0.311,0,null,"4-AP"]
[392,94.0531,"C5H6N2","glutaronitrile",null,6.44171278222613,null,null,"Metacyc",{"$nulls":5},"CPD-8864",{"$nulls":3},"ZTOMUSMDRMJOTH-UHFFFAOYSA-N","N#CCCCC#N",-0.3,0.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},94.05,0,2,{"$nulls":15},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.162,0]
[393,95.03711,"C5H5NO","2-Hydroxypyridine",null,7.593408441120542,null,null,"KEGG_Metacyc",null,null,"C02502",null,null,"2-HYDROXYPYRIDINE","142-08-5",1172,null,"UBQKCCHYAOITMY-UHFFFAOYSA-N","O=c1cccc[nH]1",0.02,0.02,{"v":5.011872336270202e-13,"d":"0.00"},{"v":0.003965285619152197,"d":"0.00"},0,1,0,0.011,95.04,1,1,null,-3.3,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.015,0,null,"2-Pyridone_2-Pyridinol"]
[394,95.03711,"C5H5NO","pyridine-N-oxide",null,8.765252141113548,null,null,"Metacyc",{"$nulls":5},"CPD0-2087",{"$nulls":3},"ILVXOBCQQYKLDS-UHFFFAOYSA-N","[O-][N+]1=CC=CC=C1",-0.81,-0.51,{"v":1.00000001,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},95.04,0,1,1,1,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0]
[395,95.03711,"C5H5NO","3-hydroxypyridine",null,7.267587700370362,null,null,"Metacyc",{"$nulls":5},"CPD-12318",{"$nulls":3},"GRFNBEZIAWKNCO-UHFFFAOYSA-N","OC1=CN=CC=C1",0.45,-0.47,{"v":1.9948642872551136E-4,"d":"0.00"},{"v":0.38686317984685736,"d":"0.39"},0,1,0,0.011,95.04,1,2,null,5.3,{"v":-5.4,"d":"-5.40"},{"$nulls":4},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.44,"d":"0.440"},0.229,0]
[396,95.94782,"CH4Se","Methaneselenol",null,6.862154599567379,"Central","Amino Acid Metabolism","KEGG","Selenoamino acid metabolism","map00450+C05703","C05703",{"$nulls":6},"APKHDKJWSHYLEU-UHFFFAOYSA-N","C[Se]",0.39,0.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.94,0,0,{"$nulls":15},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[397,95.95336,"C2H2Cl2","trans-1,2-Dichloroethene",null,6.209123727695955,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06791","C06791",null,null,"TRANS-12-DCE","540-59-0",10701,null,"KFUSEUYYWQURPO-OWOJBTEDSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,"trans-Acetylene dichloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[398,95.95336,"C2H2Cl2","cis-1,2-Dichloroethene",null,6.209123727695955,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06792","C06792",null,null,"DICHLOROETHENE","156-59-2",10455,null,"KFUSEUYYWQURPO-UPHRSURJSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,"cis-Acetylene dichloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[399,95.95336,"C2H2Cl2","1,1-DCE",null,6.1570844990077385,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","map00980+C14039","C14039",null,null,"11-DCE","75-35-4",34031,null,"LGXVIGDEPROXKC-UHFFFAOYSA-N","ClC(Cl)=C",1.82,1.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.86,"d":"1.860"},{"v":1.86,"d":"1.860"},1.861,0,null,"1,1-Dichloroethylene_Vinylidene chloride",{"$nulls":3},"pfa",null,null,"hsa","dme"]
[400,95.96125,"[HPO4]2-","Hydrogenphosphate",null,10.76183713552418,null,null,"KEGG_HMDB",null,null,"C01293",null,"HMDB00973",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-L","OP([O-])([O-])=O",-1.02,-2.65,{"v":0,"d":"0.00"},{"v":2.990224823499502,"d":"2.99"},0,0,1,{"v":0.01,"d":"0.010"},95.96,1,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0,null,"[Pyruvate dehydrogenase (acetyl-transferring)] phosphate"]
[401,95.98812,"CH4O3S","Methanesulfonic acid",null,9.471646732365393,null,null,"KEGG_Metacyc","dimethylsulfide degradation II (oxidation) __ methanesulfonate degradation",null,"C11145",null,null,"CPD-3746","75-75-2",6813,null,"AFVFQIVMOAPDHO-UHFFFAOYSA-N","CS(O)(=O)=O",-0.96,-3.34,{"v":0,"d":"0.00"},{"v":0.9999999999748811,"d":"1.00"},0,0,0,{"v":0.01,"d":"0.010"},95.99,1,3,{"$nulls":7},{"v":-1.6,"d":"-1.60"},{"$nulls":7},{"v":-3.34,"d":"-3.340"},{"v":-3.34,"d":"-3.340"},-3.337,0]
[402,95.99272,"[2Cu]HO4S","copper sulfate(aq)",null,12.286258267016345,null,null,"Metacyc",{"$nulls":5},"CUSO4",null,23414,null,"ARUVKPQLZAKDPS-UHFFFAOYSA-L","OS(=O)(=O)O[2Cu+]",-1.35,-3.61,{"v":1,"d":"1.00"},{"v":0.999999999999,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},97,1,3,1,{"$nulls":6},{"v":-3,"d":"-3.00"},{"$nulls":7},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},0]
[403,95.99763,"CH5O3P","methylphosphonate",null,10.563762208857602,null,null,"Metacyc",{"$nulls":5},"CPD0-1068",{"$nulls":3},"YACKEPLHDIMKIO-UHFFFAOYSA-N","CP(O)(O)=O",-1.39,-2.77,{"v":0,"d":"0.00"},{"v":1.8336623897506208,"d":"1.83"},0,0,0,0.021,96,2,3,{"$nulls":7},{"v":1.9,"d":"1.90"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-3.49,"d":"-3.490"},{"v":-3.56,"d":"-3.560"},{"v":-4.25,"d":"-4.250"},0]
[404,96.02113,"C5H4O2","Protoanemonin",null,6.671888676024854,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","map00627+C07090","C07090",null,null,"CPD-10640","108-28-1",8585,null,"RNYZJZKPGHQTJR-UHFFFAOYSA-N","C=C1OC(=O)C=C1",0.76,0.76,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$nulls":13},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.757,0,null,"4-Methylenebut-2-en-4-olide_cis-4-Methylenebut-2-en-4-olide"]
[405,96.02113,"C5H4O2","Furfural",null,8.826265826774797,null,null,"KEGG_Metacyc","methanofuran biosynthesis",null,"C14279",null,null,"CPD-7643","98-01-1",null,null,"HYBBIBNJHNGZAN-UHFFFAOYSA-N","OP(O)(=O)OCC1=COC(C=O)=C1",-0.5,-1.87,{"v":5.011903959049065e-14,"d":"0.00"},{"v":1.9950130711445913,"d":"2.00"},4,1,1,{"v":0.01,"d":"0.010"},206,2,4,null,-4.3,{"v":-9.5,"d":"-9.50"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":6.7,"d":"6.70"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-3.29,"d":"-3.290"},-4.559,0,null,"2-Furaldehyde"]
[406,96.02113,"C5H4O2","2-pyrone",null,6.6774451332860245,null,null,"Metacyc",{"$nulls":5},"CPD-11706",null,37965,null,null,"O=C1OC=CC=C1",1.04,0.75,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.746,0]
[407,96.03753,"C6H5F","Fluorobenzene",null,6.0494699077071505,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","map00364+C11272","C11272",null,null,"CPD-8871","462-06-6",5115,null,"PYLWMHQQBFSUBP-UHFFFAOYSA-N","Fc1ccccc1",2.12,2.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},96.04,0,0,{"$nulls":15},{"v":2.12,"d":"2.120"},{"v":2.12,"d":"2.120"},2.116,0]
[408,96.05751,"C6H8O","Cyclohex-2-enone",null,6.322767889749955,null,null,"KEGG_Metacyc",null,null,"C02395",null,null,"CPD-282","930-68-7",4007,null,"FWFSEYBSWVRWGL-UHFFFAOYSA-N","O=C1CCCC=C1",1.49,1.49,{"v":2.511886431509519e-14,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.6,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.486,0,null,"2-Cyclohexen-1-one"]
[409,96.05751,"C6H8O","[FA (6:2)] 2,4-hexadienal",null,5.952222155190114,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000006",{"$nulls":5},"BATOPAZDIZEVQF-MQQKCMAXSA-N","CC=CC=CC=O",1.06,1.29,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.1,{"$nulls":13},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.288,0]
[410,96.05751,"C6H8O","[FA (6:2)] 4,5-hexadienal",null,5.80187172004316,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000007",{"$nulls":5},"KURWGNIBBUMVKB-UHFFFAOYSA-N","C=C=CCCC=O",0.78,1.14,{"v":9.999999999999999e-17,"d":"0.00"},{"v":3.9810701206424075E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-7,{"$nulls":5},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.141,0]
[411,96.89813,"Mo","Mo2+",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00150",null,"HMDB01302","MO+2",{"$nulls":3},"ZOKXTWBITQBERF-UHFFFAOYSA-N","[Mo++]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},97.91,0,0,1,{"$nulls":17},0,null,"Molybdenum"]
[412,96.96907,"[H2PO4]-","Dihydrogenphosphate",null,11.79455233304676,null,null,"HMDB",{"$nulls":4},"HMDB02105",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-M","OP(O)([O-])=O",-1.02,-2.65,{"v":0,"d":"0.00"},{"v":2.990224823499502,"d":"2.99"},0,0,1,0.021,96.97,2,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0]
[413,96.99288,"H4NO3P","Phosphoramidate",null,13.722409375276566,null,null,"KEGG_Metacyc",null,null,"C02306",null,null,"PHOSPHORAMIDATE",null,8161,null,"PTMHPRAIXMAOOB-UHFFFAOYSA-N","NP(O)(O)=O",-1.59,-2.17,{"v":1.2589254117941713E-17,"d":"0.00"},{"v":1.996033455457021,"d":"2.00"},0,0,0,0.031,96.99,3,3,null,-7.9,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":6.6,"d":"6.60"},{"$nulls":6},{"v":-3.74,"d":"-3.740"},{"v":-4.78,"d":"-4.780"},-6.039,0,null,"Phosphoramidic acid_Amidophosphoric acid"]
[414,97.01638,"C4H3NO2","Maleimide",null,7.949480025748753,null,null,"KEGG_Metacyc",null,null,"C07272",null,null,"MALEIMIDE","541-59-3",6654,null,"PEEHTFAAVSWFBL-UHFFFAOYSA-N","O=C1NC(=O)C=C1",-0.64,-0.64,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,0,0,{"v":0.01,"d":"0.010"},97.02,1,2,null,-4.9,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.673,0,null,"2,5-Pyrroledione"]
[415,97.064,"C4H7N3","Deoxycytosine",null,8.60462366841048,null,null,"KEGG",null,null,"C02026",{"$nulls":3},"19408-86-7",null,null,"WKKCYLSCLQVWFD-UHFFFAOYSA-N","NC1=CC=NCN1",-0.6,-2.81,{"v":3.9920766813494163E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.021,97.06,2,3,null,5.6,{"v":3.1,"d":"3.10"},{"v":-5.5,"d":"-5.50"},{"$nulls":11},{"v":-0.95,"d":"-0.950"},{"v":-0.61,"d":"-0.610"},-0.605,0]
[416,97.96738,"H2O4S","Sulfate",null,11.873945743690616,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Cysteine metabolism__Sulfur metabolism","map00230+C00059","C00059",null,"HMDB01448","SULFATE","7664-93-9",9335,3235,"QAOWNCQODCNURD-UHFFFAOYSA-N","OS(O)(=O)=O",-0.84,-4.76,{"v":0,"d":"0.00"},{"v":1.999999920566183,"d":"2.00"},0,0,0,{"v":0.02,"d":"0.020"},97.97,2,4,{"$nulls":7},{"v":-3,"d":"-3.00"},{"v":1.9,"d":"1.90"},{"$nulls":6},{"v":-5.57,"d":"-5.570"},{"v":-5.59,"d":"-5.590"},-5.594,0,null,"Sulfuric acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[417,97.96901,"C2H4Cl2","1,2-Dichloroethane",null,6.083461126484179,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631+C06752","C06752",null,null,"12-DICHLOROETHANE","107-06-2",497,null,"WSLDOOZREJYCGB-UHFFFAOYSA-N","ClCCCl",1.5,1.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},97.97,0,0,{"$nulls":15},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.501,0,null,"Ethylene dichloride_Glycol dichloride_Dutch liquid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[418,97.9769,"H3O4P","Orthophosphate",{"v":12.39,"d":"12.39000"},14.088535043821901,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Peptidoglycan biosynthesis","map00190+C00009","C00009",null,"HMDB02142","Pi","7664-38-2",7793,3231,"NBIIXXVUZAFLBC-UHFFFAOYSA-N","OP(O)(O)=O",-1.02,-2.65,{"v":0,"d":"0.00"},{"v":1.9902248234995021,"d":"1.99"},0,0,1,0.031,97.98,3,4,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0,null,"Phosphate_Phosphoric acid_Orthophosphoric acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[419,98.03678,"C5H6O2","[FA (5:2)] 2,4-pentadienoic acid",null,7.864303052084082,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030099",{"$nulls":3},37331,null,"SDVVLIIVFBKBMG-ONEGZZNKSA-N","OC(=O)C=CC=C",1.12,1.04,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},98.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.367,0]
[420,98.04801,"C4H6N2O","Imidazole-4-methanol",null,8.436666778877735,null,null,"KEGG",null,null,"C05562",{"$nulls":3},"822-55-9",5876,null,"QDYTUZCWBJRHKK-UHFFFAOYSA-N","OCC1=CN=CN1",-0.99,-1.58,{"v":3.152309184260212E-3,"d":"0.00"},{"v":5.0143735779603626E-4,"d":"0.00"},1,1,0,{"v":0.02,"d":"0.020"},98.05,2,2,null,6.5,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":12.3,"d":"12.30"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.48,"d":"-1.480"},{"v":-1.03,"d":"-1.030"},-0.994,0]
[421,98.07316,"C6H10O","[FA (6:1)] 2-hexenal",null,6.993522103870407,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08497","LMFA06000002","HMDB10719","TRANS-2-HEXENAL","6728-26-3",null,null,"MBDOYVRWFFCFHM-SNAWJCMRSA-N","CCCC=CC(O)=O",1.81,1.8,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},3,0,0,0.009,114.07,1,2,null,-4.2,{"$nulls":5},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":-0.44,"d":"-0.440"},-1.559,0,null,"Leaf aldehyde_2-Hexenal, (2E)-"]
[422,98.07316,"C6H10O","3-Hexenal",null,5.746118696748525,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","alpha-Linolenic acid metabolism","map00592+C16310","C16310","LMFA06000003",null,"CIS-3-HEXENAL","6789-80-6",null,null,"GXANMBISFKBPEX-ARJAWSKDSA-N","CCC=CCC=O",1.29,1.29,{"v":9.999999999999999e-17,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},98.07,0,1,null,-7,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},0,null,"(3Z)-Hexenal",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[423,98.07316,"C6H10O","Cyclohexanone",null,6.321860071841595,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","map00930+C00414","C00414",null,"HMDB03315","CYCLOHEXANONE","108-94-1",4014,null,"JHIVVAPYMSGYDF-UHFFFAOYSA-N","O=C1CCCCC1",1.49,1.49,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},98.07,0,1,null,-7.3,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[424,98.07316,"C6H10O","[FA (6:1)] 4-hexenal",null,7.220059675169009,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000004",{"$nulls":5},"DPCMFIRORYQTCL-NSCUHMNNSA-N","CC=CCCC(O)=O",1.39,1.43,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},3,0,0,0.009,114.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":-0.94,"d":"-0.940"},-1.958,0]
[425,98.07316,"C6H10O","[FA (6:1)] 5-hexenal",null,6.888858963679616,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000005",{"$nulls":5},"USLRUYZDOLMIRJ-UHFFFAOYSA-N","OC(=O)CCCC=C",1.43,1.49,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},4,0,0,0.009,114.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.88,"d":"0.880"},{"v":-0.88,"d":"-0.880"},{"v":-1.9,"d":"-1.900"},0]
[426,99.01427,"C4H5NS","Allylisothiocyanate",null,5.7544344297081675,null,null,"HMDB",{"$nulls":4},"HMDB05843",{"$nulls":4},"ZOJBYZNEUISWFT-UHFFFAOYSA-N","C=CCN=C=S",1.8,1.8,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},99.01,0,1,null,-3.9,{"$nulls":13},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.801,0]
[427,99.03203,"C4H5NO2","Succinimide",null,8.20081981702502,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07273",null,null,"SUCCIMIDE","123-56-8",9307,null,"KZNICNPSHKQLFF-UHFFFAOYSA-N","O=C1CCC(=O)N1",-0.99,-0.99,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.11181576977811687,"d":"0.11"},0,0,0,{"v":0.01,"d":"0.010"},99.03,1,2,null,-7.2,{"$nulls":5},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":-0.99,"d":"-0.990"},{"v":-1,"d":"-1.000"},-1.045,0,null,"2,5-Pyrrolidinedione_Butanimide_2,5-Diketopyrrolidine"]
[428,99.03203,"C4H5NO2","Hymexazol",null,7.723448343472838,null,null,"KEGG",null,null,"C11103",{"$nulls":3},"10004-44-1",null,null,"KGVPNLBXJKTABS-UHFFFAOYSA-N","CC1=CC(=O)NO1",-0.16,-0.16,{"v":7.968401211557854E-15,"d":"0.00"},{"v":0.9960347143808478,"d":"1.00"},0,1,0,{"v":0.01,"d":"0.010"},99.03,1,2,null,-5.1,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":-0.19,"d":"-0.190"},{"v":-0.77,"d":"-0.770"},-1.086,0]
[429,99.06841,"C5H9NO","N-Methyl-2-pyrrolidinone",null,7.281652912472186,null,null,"KEGG",null,null,"C11118",{"$nulls":3},"872-50-4",7307,null,"SECXISVLQFMRJM-UHFFFAOYSA-N","CN1CCCC1=O",-0.36,-0.36,{"v":9.999999999e-11,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},99.07,0,1,null,-1,{"$nulls":13},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.356,0,null,"1-Methyl-2-pyrrolidinone"]
[430,99.06841,"C5H9NO","2-hydroxy-2-methylbutyronitrile",null,6.9243444991213625,null,null,"Metacyc","lotaustralin degradation __ lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10276",{"$nulls":3},"VMEHOTODTPXCKT-UHFFFAOYSA-N","CCC(C)(O)C#N",0.02,0.54,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":3.1612779762961771E-4,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},99.07,1,2,null,-3.9,{"$nulls":5},{"v":12.5,"d":"12.50"},{"$nulls":7},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.541,0]
[431,99.06841,"C5H9NO","2-Piperidinone",null,7.64042696777272,null,null,"HMDB",{"$nulls":4},"HMDB11749",{"$nulls":4},"XUWHAWMETYGRKB-UHFFFAOYSA-N","O=C1CCCCN1",-0.14,-0.14,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":1.2589238269029688E-6,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.07,1,1,null,-0.8,{"$nulls":5},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.135,0]
[432,99.1048,"C6H13N","Cyclohexylamine",null,9.943755354991467,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C00571","C00571",null,null,"CPD-303","108-91-8",4017,null,"PAFZNILMFXTMIY-UHFFFAOYSA-N","NC1CCCCC1",1.17,-1.86,{"v":0.9693465699682845,"d":"0.97"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.1,1,1,null,10.5,{"$nulls":13},{"v":-1.85,"d":"-1.850"},{"v":-1.57,"d":"-1.570"},-0.285,0,null,"Cyclohexanamine"]
[433,99.93653,"HO3V","vanadate",null,8.413312326283505,null,null,"Metacyc",{"$nulls":5},"CPD-4584",{"$nulls":3},"XDBSEZHMWGHVIL-UHFFFAOYSA-M","O[V](=O)=O",-1.24,-1.24,{"v":0,"d":"0.00"},{"v":2.5112556326146204E-4,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.94,1,3,{"$nulls":7},{"v":12.6,"d":"12.60"},{"$nulls":7},{"v":-1.24,"d":"-1.240"},{"v":-1.24,"d":"-1.240"},-1.239,0]
[434,99.95634,"ClHO4","perchlorate",null,7.6540965665129725,null,null,"Metacyc",{"$nulls":5},"CPD0-1385",null,29221,null,"VLTRZXGMWDSKGL-UHFFFAOYSA-N","O[Cl](=O)(=O)=O",-0.96,-0.1,{"v":0,"d":"0.00"},{"v":0.7992399910868981,"d":"0.80"},0,0,0,{"v":0.01,"d":"0.010"},99.96,1,4,{"$nulls":7},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":-0.1,"d":"-0.100"},{"v":-0.14,"d":"-0.140"},-0.817,0]
[435,100.01604,"C4H4O3","2-oxobut-3-enanoate",null,8.099883370854746,null,null,"Metacyc","3-methylquinoline degradation",{"$nulls":4},"2-OXOBUT-3-ENANOATE",{"$nulls":3},"DGUBLKUCHAAUFT-UHFFFAOYSA-M","OC(=O)C(=O)C=C",1.06,0.21,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":0.999999000001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.02,1,3,null,-9.9,{"$nulls":5},{"v":3,"d":"3.00"},{"$nulls":7},{"v":-1.64,"d":"-1.640"},{"v":-2.65,"d":"-2.650"},-2.706,0]
[436,100.02728,"C3H4N2O2","Hydantoin",null,9.219013370429519,null,null,"KEGG_Metacyc",null,null,"C05146",null,null,"HYDANTOIN","461-72-3",5773,null,"WJRBRSLFGCUECM-UHFFFAOYSA-N","O=C1CNC(=O)N1",-1.45,-1.45,{"v":1.995262314968883e-18,"d":"0.00"},{"v":0.7597482253825002,"d":"0.76"},0,0,0,{"v":0.02,"d":"0.020"},100.03,2,2,null,-8.7,{"$nulls":5},{"v":8.5,"d":"8.50"},{"v":14.9,"d":"14.90"},{"v":16.4,"d":"16.40"},{"$nulls":5},{"v":-1.45,"d":"-1.450"},{"v":-1.48,"d":"-1.480"},-2.055,0,null,"Glycolylurea"]
[437,100.02728,"C3H4N2O2","&beta;-cyano-L-alanine",null,11.058869254516448,null,null,"Metacyc",{"$nulls":5},"CPD0-1336",{"$nulls":4},"NC(C#N)C(O)=O",-3.48,-3.41,{"v":6.3055948833989331E-4,"d":"0.00"},{"v":0.9999999946904266,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},100.03,2,4,null,5.8,{"$nulls":5},{"v":0.8,"d":"0.80"},{"v":18,"d":"18.00"},{"$nulls":6},{"v":-3.57,"d":"-3.570"},{"v":-4.48,"d":"-4.480"},{"v":-4.62,"d":"-4.620"},0]
[438,100.05243,"C5H8O2","Tiglic acid",null,8.044996061595896,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08279","LMFA01020030","HMDB01470","CPD-7077","80-59-1",9592,6261,"UIERETOOQGIECD-ONEGZZNKSA-N","C\\C=C(/C)C(O)=O",1.32,1.3,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0,null,"(E)-2,3-Dimethylacrylic acid"]
[439,100.05243,"C5H8O2","5-Valerolactone",null,6.75514195396484,null,null,"KEGG_Metacyc",null,null,"C02240",null,null,"5-VALEROLACTONE","542-28-9",2127,null,"OZJPLYNZGCXSJM-UHFFFAOYSA-N","O=C1CCCCO1",0.59,0.59,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$nulls":13},{"v":0.59,"d":"0.590"},{"v":0.59,"d":"0.590"},0.594,0,null,"delta-Valerolactone_gamma-Valerolactone"]
[440,100.05243,"C5H8O2","Pentane-2,4-dione",null,6.35789199270494,null,null,"KEGG_Metacyc",null,null,"C15499",null,null,"CPD-8879","123-54-6",14750,null,"YRKCREAYFQTBPV-UHFFFAOYSA-N","CC(=O)CC(C)=O",0.33,0.33,{"v":8.737610581967067E-17,"d":"0.00"},{"v":0.7597469266479578,"d":"0.76"},2,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-7.1,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":8.5,"d":"8.50"},{"$nulls":7},{"v":0.33,"d":"0.330"},{"v":0.3,"d":"0.300"},-0.286,0,null,"Acetylacetone_2,4-Dioxopentane"]
[441,100.05243,"C5H8O2","glutaraldehyde",null,6.156344845207957,null,null,"KEGG_Metacyc",null,null,"C12518",null,null,"CPD-9052",{"$nulls":3},"SXRSQZLOMIGNAQ-UHFFFAOYSA-N","O=CCCCC=O",-0.8,-0.27,{"v":3.1428437759897754E-16,"d":"0.00"},{"v":3.162267660200002E-6,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-6.6,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.271,0,null,"Transferred to D01120"]
[442,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-2-butenoic acid",null,8.143895943267218,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020097","HMDB00509",null,"541-47-9",37127,5495,"YYPNJNDODFVZLE-UHFFFAOYSA-N","CC(C)=CC(O)=O",1.09,1.15,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":-1.19,"d":"-1.190"},-2.234,0]
[443,100.05243,"C5H8O2","[FA ethyl(3:1)] 2-ethyl-2-propenoic acid",null,7.645185035305523,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020111","HMDB01862",null,"3586-58-1",null,4141,"WROUWQQRXUBECT-UHFFFAOYSA-N","CCC(=C)C(O)=O",1.26,1.36,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":-1.02,"d":"-1.020"},-2.036,0]
[444,100.05243,"C5H8O2","[FA methyl(4:1)] 2-methyl-2E-butenoic acid",null,8.044996061595896,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020029",null,null,"80-59-1",9592,6261,"UIERETOOQGIECD-ARJAWSKDSA-N","C\\C=C(\\C)C(O)=O",1.21,1.3,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0]
[445,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-3-butenoic acid",null,8.010284049285062,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020110",{"$nulls":5},"IGRURXZWJCSNKU-UHFFFAOYSA-N","CC(=C)CC(O)=O",0.79,0.84,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":-1.67,"d":"-1.670"},-2.579,0]
[446,100.05243,"C5H8O2","[FA (5:1)] 2-pentenoic acid",null,7.641955097010634,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030005",null,null,"626-98-2",35939,null,"YIYBQIKDCADOSF-ONEGZZNKSA-N","CCC=CC(O)=O",1.33,1.35,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.77,"d":"0.770"},{"v":-0.98,"d":"-0.980"},-2.031,0]
[447,100.05243,"C5H8O2","[FA (5:1)] 3-pentenoic acid",null,7.910631694344876,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030006",null,null,"5204-64-8",38368,null,"UIUWNILCHFBLEQ-NSCUHMNNSA-N","CC=CCC(O)=O",0.99,0.98,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":0.25,"d":"0.250"},{"v":-1.52,"d":"-1.520"},-2.435,0]
[448,100.05243,"C5H8O2","[FA (5:1)] 4-pentenoic acid",null,7.51563849805645,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030007",null,null,"591-80-0",35936,null,"HVAMZGADVCBITI-UHFFFAOYSA-N","OC(=O)CCC=C",1.04,1.04,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.366,0]
[449,100.05243,"C5H8O2","Methyl methacrylate",null,5.944231645474823,null,null,"KEGG",null,null,"C14527",{"$nulls":3},"80-62-6",34840,null,"VVQNEPGJFQJSBK-UHFFFAOYSA-N","COC(=O)C(C)=C",1.31,1.31,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-6.8,{"$nulls":13},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.308,0,null,"MMA_Methyl 2-methylpropenoate"]
[450,100.05243,"C5H8O2","2,3-pentane-dione",null,6.030124754719799,null,null,"Metacyc",{"$nulls":5},"23-PENTANEDIONE",null,52774,null,"TZMFJUDUGYTVRY-UHFFFAOYSA-N","CCC(=O)C(C)=O",1.48,1.1,{"v":3.981071705534985e-18,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-8.4,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":1.1,"d":"1.100"},1.096,0]
[451,100.05243,"C5H8O2","3-methyl-4-cis-hydroxy-2-butenal",null,7.081233666156373,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4482",{"$nulls":3},"BSHDRMLUCYMQOP-DJWKRKHSSA-N","CC(CO)=CC=O",-0.63,-0.28,{"v":2.0052623149649017E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,null,-2.7,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[452,100.05243,"C5H8O2","3-methyl-4-trans-hydroxy-2-butenal",null,7.081233666156373,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4483",{"$nulls":3},"BSHDRMLUCYMQOP-GORDUTHDSA-N","CC(CO)=CC=O",-0.63,-0.28,{"v":2.0052623149649017E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,null,-2.7,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[453,100.05243,"C5H8O2","3-Methylbutyrolactone",null,6.796207017704168,null,null,"HMDB",{"$nulls":4},"HMDB02167",{"$nulls":3},6521,"ALZLTHLQMAFAPA-UHFFFAOYSA-N","CC1COC(=O)C1",0.51,0.51,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$nulls":13},{"v":0.52,"d":"0.520"},{"v":0.52,"d":"0.520"},0.515,0]
[454,100.06366,"C4H8N2O","Gyromitrin",null,7.219571429151598,null,null,"KEGG",null,null,"C08305",{"$nulls":3},"16568-02-8",5583,null,"IMAGWKUTFZRWSB-HWKANZROSA-N","C\\C=N\\N(C)C=O",-0.78,-0.83,{"v":3.9810701206424075E-7,"d":"0.00"},{"v":9.9999999999e-12,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},100.06,0,2,null,2.6,{"$nulls":5},{"v":20,"d":"20.00"},{"$nulls":7},{"v":-0.78,"d":"-0.780"},{"v":-0.78,"d":"-0.780"},-0.784,0,null,"Acetaldehyde methylformylhydrazone"]
[455,100.08882,"C6H12O","[FA (6:1)] 3Z-hexenol",null,6.042533347831877,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08492","LMFA05000059",null,"CIS-3-HEXENOL","928-96-1",6398,null,"UFLHIIWVXFIJGU-ARJAWSKDSA-N","CC\\C=C\\CCO",1.17,1.33,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0,null,"Leaf alcohol_3-Hexen-1-ol_3-Hexenol_(3Z)-3-Hexen-1-ol_cis-3-Hexen-1-ol"]
[456,100.08882,"C6H12O","4-Methylpentanal",null,5.671358586540483,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","map00140+C02373","C02373",null,"HMDB01318","4-METHYLPENTANAL","1119-16-0",1901,6155,"JGEGJYXHCFUMJF-UHFFFAOYSA-N","CC(C)CCC=O",1.49,1.49,{"v":1.258925411794166e-16,"d":"0.00"},{"v":3.9810701206424075E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$nulls":5},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.495,0,null,"Isocaproaldehyde_Isohexanal",{"$nulls":6},"hsa"]
[457,100.08882,"C6H12O","[FA (6:0)] hexanal",null,5.435346577197134,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,null,"LMFA06000109","HMDB05994","HEXANAL","1119-16-0",1901,null,"JARKCYVAAOWBJS-UHFFFAOYSA-N","CCCCCC=O",1.65,1.65,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.652,0]
[458,100.08882,"C6H12O","[FA (6:1)] 2E-hexenol",null,5.979198056255544,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty alcohols",null,null,"LMFA05000060",null,"TRANS-2-HEXENOL",{"$nulls":3},"ZCHHRLHTBGRGOT-SNAWJCMRSA-N","CCCC=CCO",1.32,1.49,{"v":5.0118723362475955E-12,"d":"0.00"},{"v":7.943281716285494E-8,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2.3,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[459,100.08882,"C6H12O","Cyclohexanol",null,6.8143011281508645,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","map00930+C00854","C00854",null,"HMDB12971","CYCLOHEXANOL","108-93-0",4013,null,"HPXRVTGHNJAIIH-UHFFFAOYSA-N","OC1CCCCC1",1.28,1.28,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.4,{"$nulls":5},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":1.28,"d":"1.280"},1.281,0,null,"Hexalin_Hexahydrophenol_Cyclohexan-1-ol"]
[460,100.08882,"C6H12O","Unsaturated alcohol",null,6.29234817648168,null,null,"KEGG",null,null,"C02893",{"$nulls":6},"ACIAHEMYLLBZOI-ZZXKWVIFSA-N","CC\\C(CO)=C/C",1.29,1.29,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.287,0]
[461,100.08882,"C6H12O","3-Hexanone",null,5.512504943000157,null,null,"HMDB",{"$nulls":4},"HMDB00753",{"$nulls":3},5721,"PFCHFHIRKBAQGU-UHFFFAOYSA-N","CCCC(=O)CC",1.95,1.95,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":13},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.952,0]
[462,100.08882,"C6H12O","Methylisobutylketone",null,5.853991370125153,null,null,"HMDB",{"$nulls":4},"HMDB02939",{"$nulls":4},"NTIZESTWPVYFNL-UHFFFAOYSA-N","CC(C)CC(C)=O",1.54,1.54,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.538,0]
[463,100.08882,"C6H12O","2-Oxohexane",null,5.600189134868242,null,null,"HMDB",{"$nulls":4},"HMDB05842",{"$nulls":4},"QQZOPKMRPOGIEB-UHFFFAOYSA-N","CCCCC(C)=O",1.7,1.7,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.7,"d":"1.700"},{"v":1.7,"d":"1.700"},1.696,0]
[464,100.08882,"C6H12O","Ethylisopropylketone",null,5.663621099262748,null,null,"HMDB",{"$nulls":4},"HMDB05846",{"$nulls":4},"HYTRYEXINDDXJK-UHFFFAOYSA-N","CCC(=O)C(C)C",2.05,2.05,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.4,{"$nulls":13},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},0]
[465,100.1252,"C7H16","n-heptane",null,4.889940323934163,null,null,"Metacyc",{"$nulls":5},"CPD-9286",null,43098,null,"IMNFDUFMRHMDMM-UHFFFAOYSA-N","CCCCCCC",3.28,3.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.13,0,0,{"$nulls":15},{"v":3.58,"d":"3.580"},{"v":3.58,"d":"3.580"},3.576,0]
[466,101.04768,"C4H7NO2","1-Aminocyclopropane-1-carboxylate",{"v":10.95,"d":"10.95000"},11.513050534481172,"Central","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Propanoate metabolism","map00270+C01234","C01234",null,null,"CPD-68","22059-21-8",609,null,"PAJPWUMXBYXFCZ-UHFFFAOYSA-N","NC1(CC1)C(O)=O",-2.85,-2.87,{"v":0.7152527510491987,"d":"0.72"},{"v":0.9999998415107059,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,9.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.86,"d":"-2.860"},-2.998,0,null,"1-Aminocyclopropane-1-carboxylic acid","Central","TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme"]
[467,101.04768,"C4H7NO2","2-Aminobutan-4-olide",{"v":6.55,"d":"6.55000"},8.209869202698611,null,null,"KEGG_Metacyc",null,null,"C02926",null,null,"HOMOSERINE-LACTONE",null,1017,null,"QJPWUUJVYOJNMH-UHFFFAOYSA-N","NC1CCOC1=O",-0.9,-3.87,{"v":0.019562303872579543,"d":"0.02"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},101.05,1,2,null,7.3,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":-2.71,"d":"-2.710"},{"v":-1.17,"d":"-1.170"},{"v":-0.91,"d":"-0.910"},0]
[468,101.04768,"C4H7NO2","L-Azetidine 2-carboxylic acid",null,12.783564701199678,null,null,"KEGG_Metacyc",null,null,"C08267",null,null,"CPD0-1104","2133-34-8",6198,null,"IADUEWIQBXOCDZ-VKHMYHEASA-N","OC(=O)[C@@H]1CCN1",-3.22,-3.23,{"v":0.9804376961274205,"d":"0.98"},{"v":0.9999999369042696,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.22,"d":"-3.220"},{"v":-3.22,"d":"-3.220"},-3.231,0,null,"Azetidyl-2-carboxylic acid_(S)-(-)-Azetidine-2-carboxylic acid"]
[469,101.04768,"C4H7NO2","Diacetylmonoxime",null,7.794293691222926,null,null,"KEGG",null,null,"C07509",{"$nulls":3},"57-71-6",null,null,"FSEUPUDHEBLWJY-HWKANZROSA-N","CC(=O)C(\\C)=N\\O",0.4,0.4,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":0.9968476908167397,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},101.05,1,3,null,-0.5,{"$nulls":5},{"v":6.5,"d":"6.50"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-0.53,"d":"-0.530"},-1.727,0,null,"2,3-Butanedione monoxime"]
[470,101.04768,"C4H7NO2","Acetoacetamide",null,7.384395504128012,null,null,"KEGG",null,null,"C11106",{"$nulls":3},"5977-14-0",2390,null,"GCPWJFKTWGFEHH-UHFFFAOYSA-N","CC(=O)CC(N)=O",-0.81,-0.81,{"v":5.013131261684257e-14,"d":"0.00"},{"v":0.03828650393237343,"d":"0.04"},2,0,0,{"v":0.01,"d":"0.010"},101.05,1,2,null,-4.3,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"v":19.3,"d":"19.30"},{"$nulls":6},{"v":-0.81,"d":"-0.810"},{"v":-0.81,"d":"-0.810"},-0.825,0,null,"AAA"]
[471,101.07015,"C2H7N5","Biguanide",null,33.9579572803969,null,null,"KEGG",null,null,"C07672",{"$nulls":3},"56-03-1",3095,null,"XNCOSPRUTUOJCJ-UHFFFAOYSA-N","NC(=N)NC(N)=N",-1.46,-6.29,{"v":1.9256187461042578,"d":"1.93"},{"v":0,"d":"0.00"},0,0,0,0.049,101.07,5,5,null,12.1,{"v":10.1,"d":"10.10"},{"v":-6.2,"d":"-6.20"},{"$nulls":11},{"v":-6.29,"d":"-6.290"},{"v":-6.11,"d":"-6.110"},-4.914,0]
[472,101.08406,"C5H11NO","Betaine aldehyde",null,13.022452580312047,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00576","C00576",null,"HMDB01252","BETAINE_ALDEHYDE","7418-61-3",3074,278,"SXKNCCSPZDCRFD-UHFFFAOYSA-N","C[N+](C)(C)CC=O",-4.65,-4.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.09,0,1,1,-8.2,{"$nulls":13},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.653,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[473,101.08406,"C5H11NO","Pentanamide",null,6.381066671437457,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty amides",null,"C01842","LMFA08010002",null,"CPD-586","626-97-1",7979,36672,"IPWFJLQDVFKJDU-UHFFFAOYSA-N","CCCCC(N)=O",0.56,0.56,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},101.08,1,1,null,-0.6,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":0.56,"d":"0.560"},0.559,0,null,"Valeramide"]
[474,101.08406,"C5H11NO","2-Methylpropanal O-methyloxime",null,5.967899037242077,null,null,"KEGG_Metacyc",null,null,"C03982",null,null,"2-METHYLPROPANAL-O-METHYLOXIME",null,1209,null,"BWDHKWDASNPZLC-GQCTYLIASA-N","CO\\N=C\\C(C)C",1.25,0.29,{"v":2.5118233373599877E-5,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},101.08,0,2,null,4.4,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.25,"d":"1.250"},1.249,0]
[475,101.08406,"C5H11NO","4-Methylaminobutanal",null,9.18268940499949,null,null,"KEGG_Metacyc","N-methyl-&amp;Delta;1-pyrrolinium cation biosynthesis",null,"C10974",null,null,"CPD-7993",{"$nulls":3},"PJZBKCVVFPTFAW-UHFFFAOYSA-N","CNCCCC=O",-0.35,-3.59,{"v":0.9522732789657963,"d":"0.95"},{"v":1.5848906805786604E-6,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,10.3,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.58,"d":"-3.580"},{"v":-3.07,"d":"-3.070"},-1.643,0]
[476,101.08406,"C5H11NO","5-Aminopentanal",null,8.855916160025972,null,"Biosynthesis of Secondary Metabolites","KEGG_HMDB","Alkaloid biosynthesis II","map00960+C12455","C12455",null,"HMDB12815",{"$nulls":4},"SZBGXBOFCGNPEU-UHFFFAOYSA-N","NCCCCC=O",-0.34,-3.37,{"v":0.9090909090909092,"d":"0.91"},{"v":3.9810701206424075E-7,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,10,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-2.8,"d":"-2.800"},-1.378,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[477,101.08406,"C5H11NO","(E)-2-methylbutanal oxime",null,6.278364852412302,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10273",{"$nulls":3},"SEWWFHKIKWFJNV-GQCTYLIASA-N","CCC(C)C=NO",0.97,1.04,{"v":3.162267660200002E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},2,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,3.5,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.32,"d":"1.320"},1.313,0]
[478,101.08406,"C5H11NO","(Z)-2-methylbutanal oxime",null,6.278364852412302,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10274",{"$nulls":3},"SEWWFHKIKWFJNV-XQRVVYSFSA-N","CCC(C)C=NO",0.97,1.04,{"v":3.162267660200002E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},2,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,3.5,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.32,"d":"1.320"},1.313,0]
[479,101.12045,"C6H15N","Hexylamine",null,7.648835494714016,null,null,"KEGG_Metacyc",null,null,"C08306",null,null,"CPD-10098","111-26-2",null,null,"BMVXCPBXGZKUPN-UHFFFAOYSA-N","CCCCCCN",1.59,-1.45,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.12,1,1,null,10.2,{"$nulls":13},{"v":-1.44,"d":"-1.440"},{"v":-1.02,"d":"-1.020"},0.362,0]
[480,101.12045,"C6H15N","Triethylamine",null,7.692971682906298,null,null,"KEGG_Metacyc",null,null,"C14691",null,null,"TRIETHYLAMINE","121-44-8",35026,null,"ZMANZCXQSJIPKH-UHFFFAOYSA-N","CCN(CC)CC",1.18,-2.24,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},101.12,0,1,null,10.2,{"$nulls":13},{"v":-2.22,"d":"-2.220"},{"v":-1.47,"d":"-1.470"},0.027,0,null,"N,N-Diethylethanamine"]
[481,101.12045,"C6H15N","Nervonylcarnitine",null,11.029389594364266,null,null,"HMDB",{"$nulls":4},"HMDB06509",{"$nulls":4},"GSBKRFGXEJLVMI-UHFFFAOYSA-N","CCC[N+](C)(C)C",-3.09,-3.09,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.13,0,0,1,{"$nulls":14},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.093,0]
[482,101.99531,"C3H2O4","ketopyruvate",null,8.599586369688069,null,null,"Metacyc",{"$nulls":5},"KETOPYRUVATE",{"$nulls":3},"JSCNFEFJALUGBY-UHFFFAOYSA-M","OC(=O)C(=O)C=O",0.18,-1.23,{"v":0,"d":"0.00"},{"v":0.9999998744237024,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102,1,4,{"$nulls":7},{"v":2.1,"d":"2.10"},{"v":18.5,"d":"18.50"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.37,"d":"-3.370"},-3.374,0]
[483,102.02517,"C3H6N2S","Ethylenethiourea",null,12.911142649886827,null,null,"KEGG",null,null,"C14398",{"$nulls":3},"96-45-7",null,null,"PDQAZBWRQCGBEV-UHFFFAOYSA-N","S=C1NCCN1",-0.2,-0.41,{"v":1,"d":"1.00"},{"v":1.9994990638285555,"d":"2.00"},0,0,0,{"v":0.02,"d":"0.020"},102.03,2,0,null,32.8,{"$nulls":5},{"v":-3.2,"d":"-3.20"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-0.62,"d":"-0.620"},{"v":-2.12,"d":"-2.120"},{"v":-3.56,"d":"-3.560"},0,null,"2-Mercaptoimidazoline"]
[484,102.0317,"C4H6O3","2-Oxobutanoate",null,8.139218616715445,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Valine, leucine and isoleucine biosynthesis__Propanoate metabolism__C5-Branched dibasic acid metabolism","map00260+C00109","C00109","LMFA01060002","HMDB00005","2-OXOBUTANOATE","600-18-0",1250,481,"TYEYBOSBBBHJIV-UHFFFAOYSA-N","CCC(=O)C(O)=O",0.77,0.28,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999984151093194,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-9.7,{"$nulls":5},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-1.52,"d":"-1.520"},{"v":-2.68,"d":"-2.680"},-2.761,0,null,"2-Ketobutyric acid_2-Oxobutyric acid_2-Oxobutyrate_2-Oxobutanoic acid_alpha-Ketobutyric acid_alpha-Ketobutyrate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[485,102.0317,"C4H6O3","Acetoacetate",{"v":7.98,"d":"7.98000"},8.712216613221377,"Central","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Valine, leucine and isoleucine degradation__Tyrosine metabolism__Propanoate metabolism__Styrene degradation__Butanoate metabolism","map00072+C00164","C00164","LMFA01060003","HMDB00060","3-KETOBUTYRATE","541-50-4",2391,276,"WDJHALXBUFZDSR-UHFFFAOYSA-N","CC(=O)CC(O)=O",0,-0.11,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.5,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-3.15,"d":"-3.150"},-3.516,0,null,"3-Oxobutanoic acid_beta-Ketobutyric acid_Acetoacetic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[486,102.0317,"C4H6O3","Succinate semialdehyde",{"v":9.06,"d":"9.06000"},8.726316381127697,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Tyrosine metabolism__Butanoate metabolism__Vitamin B6 metabolism","map00250+C00232","C00232",null,"HMDB01259","SUCC-S-ALD","692-29-5",9305,6114,"UIUJIQZEACWQSV-UHFFFAOYSA-N","OC(=O)CCC=O",-0.56,-0.65,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0.9999879120913518,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.95,"d":"-1.950"},{"v":-3.64,"d":"-3.640"},-4.067,0,null,"Succinic semialdehyde","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[487,102.0317,"C4H6O3","(S)-Methylmalonate semialdehyde",null,8.66911349508894,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Propanoate metabolism","map00280+C06002","C06002",null,"HMDB02217","CH3-MALONATE-S-ALD","6236-08-04",427,6553,"VOKUMXABRRXHAR-VKHMYHEASA-N","C[C@@H](C=O)C(O)=O",0.05,-0.07,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,null,"Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[488,102.0317,"C4H6O3","2-Methyl-3-oxopropanoate",null,8.66911349508894,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine-LeucineandIsoleucineDegradation",null,"C00349",null,"HMDB01172","CH3-MALONATE-S-ALD","6236-08-04",1193,6053,"VOKUMXABRRXHAR-UHFFFAOYSA-N","CC(C=O)C(O)=O",0.05,-0.07,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,"3-Oxo-2-methylpropanoate_Methylmalonate semialdehyde","Central","Trypanocyc",null,"PfApicyc","Leishcyc",null,"Humancyc"]
[489,102.0317,"C4H6O3","(R)-methylmalonate-semialdehyde",null,8.66911349508894,"Central",null,"Metacyc",{"$nulls":5},"CPD-12177",{"$nulls":4},"C[C@H](C=O)C(O)=O",0.05,-0.07,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,null,"Central"]
[490,102.0317,"C4H6O3","methyl pyruvate",null,6.3110505455720975,null,null,"Metacyc",{"$nulls":5},"CPD-3573","600-22-6",51850,null,"CWKLZLBVOJRSOM-UHFFFAOYSA-N","COC(=O)C(C)=O",1.04,0.45,{"v":1.9952623149688827E-17,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.03,0,2,null,-7.7,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.45,"d":"0.450"},{"v":0.45,"d":"0.450"},0.445,0]
[491,102.0317,"C4H6O3","4-Hydroxycrotonicacid",null,9.702532307818576,null,null,"HMDB",{"$nulls":4},"HMDB03381",{"$nulls":4},"RMQJECWPWQIIPW-OWOJBTEDSA-N","OCC=CC(O)=O",-0.36,-0.41,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999751329552065,"d":"1.00"},2,0,0,{"v":0.02,"d":"0.020"},102.03,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.21,"d":"-3.210"},-3.852,0]
[492,102.04293,"C3H6N2O2","N-Formiminoglycine",null,11.81538240831113,"Central","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","map00230+C02718","C02718",null,null,"N-FORMIMINO-GLYCINE","2140-03-06",7275,null,"LLKCTZRWBHOKFF-UHFFFAOYSA-N","N\\C=N\\CC(O)=O",-3.09,-3.13,{"v":0.9522732789657962,"d":"0.95"},{"v":0.999999601892988,"d":"1.00"},2,0,0,{"v":0.02,"d":"0.020"},102.04,2,4,null,10.3,{"v":-9.4,"d":"-9.40"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.111,0,null,"Formiminoglycine_N-Formimidoylglycine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[493,102.04293,"C3H6N2O2","Cycloserine",null,9.994470072296613,null,"Xenobiotics Drugs etc","KEGG_Metacyc_Lipidmaps","Non-ribosomal peptide/polyketide hybrids",null,"C08057","LMPK14000007",null,"CPD-2482","68-41-7",40009,1918,"DYDCUQKUCUHJBH-UWTATZPHSA-N","NC1CONC1=O",-2.77,-3.52,{"v":0.2007600089131029,"d":"0.20"},{"v":0.99998415132926,"d":"1.00"},0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0,null,"D-Cycloserine"]
[494,102.04293,"C3H6N2O2","L-cycloserine",null,9.994470072296613,null,null,"KEGG_Metacyc",null,null,"C06682",null,null,"CPD-2483","68-39-3",null,null,"DYDCUQKUCUHJBH-UHFFFAOYSA-N","NC1CONC1=O",-2.77,-3.52,{"v":0.2007600089131029,"d":"0.20"},{"v":0.99998415132926,"d":"1.00"},0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0,null,"DL-Cycloserine"]
[495,102.06808,"C5H10O2","Pentanoate",null,7.311704265543373,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C00803","LMFA01010005","HMDB00892","VALERATE","109-52-4",17418,110,"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","CCCCC(O)=O",1.37,1.35,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":-0.99,"d":"-0.990"},-2.033,0,null,"Valerate_Pentanoic acid_Valeric acid_Valerianic acid_n-Pentanoate_n-Valeric acid"]
[496,102.06808,"C5H10O2","3-Methylbutanoic acid",null,7.747147554854344,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08262","LMFA01020181","HMDB00718","ISOVALERATE","503-74-2",28484,109,"GWYFCOCPABKNJV-UHFFFAOYSA-N","CC(C)CC(O)=O",1.21,1.2,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.6,"d":"0.600"},{"v":-1.15,"d":"-1.150"},-2.192,0,null,"Isovaleric acid",{"$nulls":6},"hsa"]
[497,102.06808,"C5H10O2","Ethylmethylaceticacid",null,7.587403837275552,null,null,"Metacyc_Lipidmaps_HMDB","isoleucine biosynthesis V __ epoxypseudoisoeugenol-2-methylbutyrate biosynthesis",null,null,"LMFA01020072","HMDB02176","CPD-7076","116-53-0",48946,6528,"WLAMNBDJUVNPJU-UHFFFAOYSA-N","CCC(C)C(O)=O",1.46,1.45,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":-0.93,"d":"-0.930"},-1.946,0]
[498,102.06808,"C5H10O2","[FA dimethyl(3:0)] 2,2-dimethyl-propanoic acid",null,7.87138044847579,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020073",{"$nulls":3},45133,null,"IUGYQRQAERSCNH-UHFFFAOYSA-N","CC(C)(C)C(O)=O",1.69,1.56,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":-0.86,"d":"-0.860"},-1.844,0]
[499,102.06808,"C5H10O2","methylacetoin",null,7.062326805086273,null,null,"Metacyc",{"$nulls":5},"CPD-10354",{"$nulls":3},"BNDRWEVUODOUDW-UHFFFAOYSA-N","CC(=O)C(C)(C)O",0.26,0.29,{"v":3.9811975980745636E-13,"d":"0.00"},{"v":2.5120228635910863E-5,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"v":17.7,"d":"17.70"},{"$nulls":6},{"v":0.29,"d":"0.290"},{"v":0.29,"d":"0.290"},0.291,0]
[500,102.07931,"C4H10N2O","N-Nitrosodiethylamine",null,5.953253048742616,null,null,"KEGG",null,null,"C14422",{"$nulls":3},"55-18-5",34873,null,"WBNQDOYYEUMPFS-UHFFFAOYSA-N","CCN(CC)N=O",0.75,0.72,{"v":1.9952583339051162E-6,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},102.08,0,2,null,3.3,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.752,0,null,"NDEA_Diethylnitrosamine"]
[501,102.07931,"C4H10N2O","&gamma;-aminobutyramide",null,11.23359821786806,null,null,"Metacyc",{"$nulls":5},"CPD-7789",{"$nulls":4},"NCCCC(N)=O",-1.5,-4.46,{"v":0.9090909091909091,"d":"0.91"},{"v":1.2589253959452396E-8,"d":"0.00"},3,0,0,{"v":0.02,"d":"0.020"},102.08,2,2,null,10,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-3.89,"d":"-3.890"},-2.458,0]
[502,102.10447,"C6H14O","dipropylether",null,5.361526094722045,null,null,"Metacyc",{"$nulls":5},"DIPROPYLETHER",{"$nulls":3},"POLCUAVZOMRGSN-UHFFFAOYSA-N","CCCOCCC",1.64,1.88,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},102.1,0,1,null,-4.1,{"$nulls":13},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.883,0]
[503,102.10447,"C6H14O","hexanol",null,5.695944565929535,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB12971","HEXANOL-CMPD","111-27-3",null,null,"ZSIAUFGUXNUGDI-UHFFFAOYSA-N","CCCCCCO",1.43,1.69,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},102.1,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.694,0]
[504,102.1157,"C5H14N2","Cadaverine",null,14.79686965508996,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation__Glutathione metabolism__Alkaloid biosynthesis II","map00310+C01672","C01672",null,"HMDB02322","CADAVERINE","462-94-2",3288,3236,"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","NCCCCCN",-0.4,-6.47,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6.45,"d":"-6.450"},{"v":-5.61,"d":"-5.610"},-2.851,0,null,"1,5-Pentanediamine_1,5-Diaminopentane_Pentamethylenediamine","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[505,102.1157,"C5H14N2","N-Methylputrescine",null,15.516142215271941,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Alkaloid biosynthesis II","map00960+C02723","C02723",null,"HMDB03661","CPD-394",null,7323,null,"RMIVMBYMDISYFZ-UHFFFAOYSA-N","CNCCCCN",-0.41,-6.69,{"v":1.8895286052183295,"d":"1.89"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.7,{"v":10,"d":"10.00"},{"$nulls":12},{"v":-6.67,"d":"-6.670"},{"v":-5.9,"d":"-5.900"},-3.175,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[506,103.01888,"C4H6ClN","4-chlorobutyronitrile",null,6.112772030579173,null,null,"Metacyc",{"$nulls":5},"CPD-8863",{"$nulls":3},"ZFCFBWSVQWGOJJ-UHFFFAOYSA-N","ClCCCC#N",0.69,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},103.02,0,1,{"$nulls":15},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.898,0]
[507,103.02694,"C3H5NO3","2-Aminomalonate semialdehyde",null,10.583277392798646,null,null,"KEGG_Metacyc_HMDB",null,null,"C11822",null,"HMDB11602","2-AMINOMALONATE-SEMIALDEHYDE",null,1020,null,"XMTCKNXTTXDPJX-REOHCLBHSA-N","N[C@@H](C=O)C(O)=O",-3.69,-3.69,{"v":0.015601662241829623,"d":"0.02"},{"v":0.9999999698339019,"d":"1.00"},2,0,0,0.019,103.03,2,4,null,7.2,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":16.7,"d":"16.70"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-4.06,"d":"-4.060"},-4.762,0,null,"2-Ammoniomalonate semialdehyde",{"$nulls":9},"Ecocyc"]
[508,103.02694,"C3H5NO3","Pyruvate oxime",null,9.709315647482516,null,null,"KEGG_Metacyc_HMDB","ammonia oxidation III",null,"C02193",null,"HMDB02455","CPD-3344",null,8686,6687,"MVGBKLTYYAYYGY-RQOWECAXSA-N","C\\C(=N\\O)C(O)=O",0.08,-0.27,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":1.009898478218888,"d":"1.01"},1,0,0,0.019,103.03,2,4,null,-2.6,{"$nulls":5},{"v":3.4,"d":"3.40"},{"v":11,"d":"11.00"},{"$nulls":6},{"v":-1.99,"d":"-1.990"},{"v":-3.29,"d":"-3.290"},-3.414,0]
[509,103.02694,"C3H5NO3","aminoacrylate peracid",null,8.1939095361363,null,null,"Metacyc",{"$nulls":5},"CPD0-2340",{"$nulls":4},"NC=CC(=O)OO",-0.29,-1.04,{"v":6.3095336351303893E-6,"d":"0.00"},{"v":0.975496632449664,"d":"0.98"},2,0,0,0.019,103.03,2,3,null,3.8,{"v":-6.1,"d":"-6.10"},{"$nulls":4},{"v":7.4,"d":"7.40"},{"$nulls":7},{"v":-0.56,"d":"-0.560"},{"v":-0.85,"d":"-0.850"},-2.096,0]
[510,103.02694,"C3H5NO3","malonamate",null,10.429433364653036,null,null,"Metacyc",{"$nulls":5},"CPD-9326",null,49102,null,"CGJMROBVSBIBKP-UHFFFAOYSA-M","NC(=O)CC(O)=O",-1.17,-1.37,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":0.9999951140453078,"d":"1.00"},2,0,0,0.019,103.03,2,3,null,-5.9,{"$nulls":5},{"v":3.7,"d":"3.70"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-4.46,"d":"-4.460"},-4.661,0]
[511,103.03818,"C2H5N3O2","Biuret",null,10.162215819655348,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791+C06555","C06555",null,null,"CPD-809","108-19-0",3135,null,"OHJMTUPIZMNBFR-UHFFFAOYSA-N","NC(=O)NC(N)=O",-1.71,-1.71,{"v":7.94328234724279e-18,"d":"0.00"},{"v":1.5823855319903606E-3,"d":"0.00"},0,0,0,0.029,103.04,3,2,null,-8.1,{"$nulls":5},{"v":11.8,"d":"11.80"},{"v":18.6,"d":"18.60"},{"$nulls":6},{"v":-1.71,"d":"-1.710"},{"v":-1.71,"d":"-1.710"},-1.709,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[512,103.03818,"C2H5N3O2","Methylnitrosourea",null,7.551958173951967,null,null,"KEGG",null,null,"C14595",{"$nulls":3},"684-93-5",34843,null,"ZRKWMRDKSOPRRS-UHFFFAOYSA-N","CN(N=O)C(N)=O",-0.53,-0.53,{"v":6.3095734448019035E-15,"d":"0.00"},{"v":3.98105585666614e-06,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},103.04,1,2,null,-5.2,{"$nulls":5},{"v":14.4,"d":"14.40"},{"$nulls":7},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},0,null,"N-Methyl-N-nitrosourea_NMH"]
[513,103.0422,"C7H5N","Benzonitrile",null,6.170872981984009,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632+C09814","C09814",{"$nulls":3},"100-47-0",3033,null,"JFDZBHWFFUWGJE-UHFFFAOYSA-N","N#Cc1ccccc1",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},103.04,0,1,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.829,0,null,"Phenyl cyanide_Cyanobenzene"]
[514,103.06333,"C4H9NO2","4-Aminobutanoate",{"v":12.61,"d":"12.61000"},11.078399325019841,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Arginine and proline metabolism__Glutamate metabolism__beta-Alanine metabolism__Butanoate metabolism","map00330+C00334","C00334","LMFA01100039","HMDB00112","4-AMINO-BUTYRATE","56-12-2",1786,null,"BTCSSZJGUNDROE-UHFFFAOYSA-N","NCCCC(O)=O",-3.12,-3.57,{"v":0.9406490568972323,"d":"0.94"},{"v":0.9999683782233667,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.2,{"$nulls":5},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-3.15,"d":"-3.150"},{"v":-3.12,"d":"-3.120"},-3.142,0,null,"4-Aminobutanoic acid_4-Aminobutyrate_4-Aminobutyric acid_gamma-Aminobutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[517,103.06333,"C4H9NO2","N,N-Dimethylglycine",null,10.665001281374805,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C01026","C01026",null,"HMDB00092","DIMETHYL-GLYCINE","1118-68-9",7077,277,"FFDGPVCHZBVARC-UHFFFAOYSA-N","CN(C)CC(O)=O",-3.2,-3.2,{"v":0.8336624691834379,"d":"0.83"},{"v":0.9999999205671828,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},103.06,1,3,null,9.7,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-3.2,"d":"-3.200"},-3.259,0,null,"Dimethylglycine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[518,103.06333,"C4H9NO2","L-3-Amino-isobutanoate",null,11.314468216703794,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280+C03284","C03284",null,"HMDB02166","CPD-466",null,6167,6520,"QCHPKSFMDHPSNR-VKHMYHEASA-N","C[C@@H](CN)C(O)=O",-2.76,-3.2,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"(S)-3-Amino-isobutyrate_L-3-Amino-isobutyrate_(S)-3-Amino-isobutanoate_(S)-3-Amino-2-methylpropanoate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[515,103.06333,"C4H9NO2","(S)-2-Aminobutanoate",null,10.461342558934724,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino fatty acids",null,"C02356","LMFA01100034","HMDB00452","CPD0-1942","1492-24-6",376,35945,"QWCKQJZIFLGMSD-VKHMYHEASA-N","CC[C@H](N)C(O)=O",-2.45,-2.49,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0,null,"(S)-2-Aminobutanoic acid_(S)-2-Aminobutyric acid"]
[516,103.06333,"C4H9NO2","[FA amino(4:0)] 2R-amino-butanoic acid",null,10.461342558934724,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino Fatty Acids",null,"C02261","LMFA01100043","HMDB00650","CPD0-1952","2623-91-8",4079,35950,"QWCKQJZIFLGMSD-GSVOUGTGSA-N","CC[C@@H](N)C(O)=O",-2.45,-2.49,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0,null,"D-2-Aminobutyrate_D-2-Aminobutyric acid_D-2-Aminobutanoic acid_(R)-2-Aminobutanoic acid"]
[519,103.06333,"C4H9NO2","(R)-3-Amino-2-methylpropanoate",null,11.314468216703794,null,null,"KEGG_Metacyc_HMDB",null,null,"C01205",null,"HMDB02299","CPD-471",null,320,6599,"QCHPKSFMDHPSNR-GSVOUGTGSA-N","C[C@H](CN)C(O)=O",-2.76,-3.2,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"D-3-Amino-isobutanoate"]
[520,103.06333,"C4H9NO2","N-methylalanine",null,11.332795977928786,null,null,"KEGG_Metacyc",null,null,"C02721",null,null,"CPD-298","3913-67-5",7309,null,"GDFAOVXKHJXLEI-VKHMYHEASA-N","CN[C@@H](C)C(O)=O",-2.75,-2.77,{"v":0.9617134961177453,"d":"0.96"},{"v":0.9999998415107059,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.75,"d":"-2.750"},{"v":-2.76,"d":"-2.760"},-2.768,0,null,"N-Methyl-L-alanine"]
[521,103.06333,"C4H9NO2","N-Ethylglycine",null,10.961508320629806,null,null,"KEGG_Metacyc",null,null,"C11735",null,null,"CPD-10490",null,7267,null,"YPIGGYHFMKJNKV-UHFFFAOYSA-N","CCNCC(O)=O",-2.97,-2.98,{"v":0.9617134961177453,"d":"0.96"},{"v":0.9999998415107059,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.97,"d":"-2.970"},{"v":-2.97,"d":"-2.970"},{"v":-2.98,"d":"-2.980"},0]
[522,103.06333,"C4H9NO2","2-Amino-2-methylpropanoate",null,11.355928085413394,null,null,"KEGG_HMDB",null,null,"C03665",null,"HMDB01906",null,"62-57-7",993,37,"FUOOLUPWFVMBKG-UHFFFAOYSA-N","CC(C)(N)C(O)=O",-2.54,-2.58,{"v":0.8336624691834379,"d":"0.83"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.019,103.06,2,3,null,9.7,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.55,"d":"-2.550"},{"v":-2.55,"d":"-2.550"},-2.614,0,null,"2-Aminoisobutyric acid"]
[523,103.06333,"C4H9NO2","HBA",null,8.125112703500939,null,null,"KEGG",null,null,"C11109",{"$nulls":6},"OOHIGOIEQKKEPK-UHFFFAOYSA-N","CC(O)CC(N)=O",-1.19,-1.19,{"v":1.0455168778682998E-11,"d":"0.00"},{"v":4.1395594373766324E-7,"d":"0.00"},2,0,0,0.019,103.06,2,2,null,-2.1,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":15.4,"d":"15.40"},{"v":16.8,"d":"16.80"},{"$nulls":6},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.194,0]
[524,103.06333,"C4H9NO2","&beta;-alanine-methyl-ester",null,8.619749576273152,null,null,"Metacyc",{"$nulls":5},"BETA-ALANINE-METHYL-ESTER",{"$nulls":4},"COC(=O)CCN",-0.86,-3.8,{"v":0.6661394245831225,"d":"0.67"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},103.06,1,2,null,9.3,{"v":-7.4,"d":"-7.40"},{"$nulls":12},{"v":-3.73,"d":"-3.730"},{"v":-2.63,"d":"-2.630"},-1.234,0]
[525,103.06333,"C4H9NO2","DL-3-aminobutyrate",null,11.515070970332062,null,null,"Metacyc",{"$nulls":5},"CPD-4748",{"$nulls":3},"OQEBBZSWEGYTPG-UHFFFAOYSA-N","CC(N)CC(O)=O",-2.77,-3.34,{"v":0.9693465699682845,"d":"0.97"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-2.89,"d":"-2.890"},-2.899,0]
[526,103.06333,"C4H9NO2","N-methyl-&beta;-alanine",null,11.067698629613751,null,null,"Metacyc",{"$nulls":5},"CPD-6141",{"$nulls":4},"CNCCC(O)=O",-2.93,-3.44,{"v":0.9522732789657962,"d":"0.95"},{"v":0.999992056780748,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.08,"d":"-3.080"},{"v":-3.1,"d":"-3.100"},0]
[527,103.06333,"C4H9NO2","1-nitrobutane",null,6.521073516273759,null,null,"Metacyc",{"$nulls":5},"CPD-8145",{"$nulls":3},"NALZTFARIYUCBY-UHFFFAOYSA-N","CCCC[N+]([O-])=O",1.5,1.34,{"v":1,"d":"1.00"},{"v":1.3868631798468574,"d":"1.39"},3,0,0,{"v":0,"d":"0.000"},103.06,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":1.34,"d":"1.340"},{"v":1.34,"d":"1.340"},1.126,0]
[528,103.09971,"C5H13NO","Choline",{"v":17.87,"d":"17.87000"},14.249163665771537,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism","map00260+C00114","C00114",null,"HMDB00097","CHOLINE","62-49-7",3665,56,"OEYIOHPDSNJKLS-UHFFFAOYSA-N","C[N+](C)(C)CCO",-4.66,-4.66,{"v":1.000000000000631,"d":"1.00"},{"v":9.99990000099999e-06,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.11,1,1,1,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-4.66,"d":"-4.660"},{"v":-4.66,"d":"-4.660"},-4.662,0,null,"Bilineurine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[529,104.01096,"C3H4O4","Malonate",{"v":12.31,"d":"12.31000"},11.961066591862838,"Central","Nucleotide Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyrimidine metabolism__beta-Alanine metabolism","map00240+C00383","C00383","LMFA01170041","HMDB00691","MALONATE","141-82-2",6660,3237,"OFOBLEOULBTSOW-UHFFFAOYSA-N","OC(=O)CC(O)=O",-0.33,-1.44,{"v":0,"d":"0.00"},{"v":1.9992060510332508,"d":"2.00"},2,0,0,0.019,104.01,2,4,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-3.41,"d":"-3.410"},{"v":-5.34,"d":"-5.340"},-6.809,0,null,"Malonic acid_Propanedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[530,104.01096,"C3H4O4","Hydroxypyruvate",null,10.03988369264862,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glyoxylate and dicarboxylate metabolism","map00260+C00168","C00168",null,"HMDB01352","OH-PYR","1113-60-6",5813,482,"HHDDCCUIIUWNGJ-UHFFFAOYSA-N","OCC(=O)C(O)=O",-0.75,-1.73,{"v":3.9810717055333844E-13,"d":"0.00"},{"v":1.000009601792989,"d":"1.00"},2,0,0,0.019,104.01,2,4,null,-3.4,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.26,"d":"-4.260"},{"v":-4.28,"d":"-4.280"},0,null,"Hydroxypyruvic acid_3-Hydroxypyruvate_3-Hydroxypyruvic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[531,104.01096,"C3H4O4","2-Hydroxy-3-oxopropanoate",null,10.505323096082519,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Ascorbate and aldarate metabolism__Glyoxylate and dicarboxylate metabolism","map00053+C01146","C01146",null,"HMDB06938","TARTRONATE-S-ALD","2480-77-5",1123,null,"QWBAFPFNGRFSFB-UHFFFAOYSA-N","OC(C=O)C(O)=O",-1.2,-1.79,{"v":3.163862553360741e-14,"d":"0.00"},{"v":1.0001984864297215,"d":"1.00"},2,0,0,0.019,104.01,2,4,null,-4.5,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-3.63,"d":"-3.630"},{"v":-4.67,"d":"-4.670"},-4.733,0,null,"Tartronate semialdehyde","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[532,104.02219,"C2H4N2O3","Urea-1-carboxylate",null,12.369705032601308,"Central","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism__Atrazine degradation","map00330+C01010","C01010",null,null,"CPD-578",null,9889,null,"AVWRKZWQTYIKIY-UHFFFAOYSA-N","NC(=O)NC(O)=O",-0.9,-1.37,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":1.0000000000251188,"d":"1.00"},0,0,0,0.029,104.02,3,3,null,-9.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.8,"d":"14.80"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":-3.18,"d":"-3.180"},{"v":-4.35,"d":"-4.350"},-4.429,0,null,"Allophanate_Allophanic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme","Yeastcyc"]
[533,104.02959,"C4H8OS","tetrahydrothiophene 1-oxide",null,7.489716152653785,null,null,"KEGG_Metacyc",null,null,"C05864",null,null,"TETRAHYDROTHIOPHENE-1-OXIDE","1600-44-8",null,null,"HYYPTQKNNHAOBO-UWWLDHJCSA-N","O=S1CCCC1",-0.85,-0.7,{"v":3.981071705534968E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-6.4,{"$nulls":13},{"v":-0.7,"d":"-0.700"},{"v":-0.7,"d":"-0.700"},-0.698,0,null,"(alpha-D-Mannosyl)4-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol",{"$nulls":9},"Ecocyc"]
[534,104.02959,"C4H8OS","3-methylthiopropanal",null,5.983836824354376,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7036",null,49017,null,"CLUWOWRTHNNBBU-UHFFFAOYSA-N","CSCCC=O",0.3,0.68,{"v":9.999999999999999e-17,"d":"0.00"},{"v":6.3095336343360749E-6,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-7,{"$nulls":5},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":0.68,"d":"0.680"},{"v":0.68,"d":"0.680"},0.676,0]
[535,104.03745,"C6H4N2","2-Cyanopyridine",null,6.552355261488533,null,null,"KEGG",null,null,"C02221",{"$nulls":3},"100-70-9",1048,null,"FFNVQNRYTPFDDP-UHFFFAOYSA-N","N#Cc1ccccn1",1,1,{"v":9.9999999000000018E-9,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,1,{"$nulls":13},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},0.998,0]
[536,104.03745,"C6H4N2","4-Cyanopyridine",null,6.745851155872204,null,null,"KEGG",null,null,"C02234",{"$nulls":3},"100-48-1",null,null,"GPHQHTOMRSGBNZ-UHFFFAOYSA-N","N#Cc1ccncc1",0.61,0.61,{"v":7.9432822841470879E-9,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,0.9,{"$nulls":13},{"v":0.61,"d":"0.610"},{"v":0.61,"d":"0.610"},0.612,0]
[537,104.03745,"C6H4N2","3-cyanopyridine",null,6.745851180755834,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"3-CYANOPYRIDINE","100-54-9",null,null,"GZPHSAQLYPIAIN-UHFFFAOYSA-N","N#CC1=CC=CN=C1",0.55,0.61,{"v":2.5118863684138493E-8,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,1.4,{"$nulls":13},{"v":0.61,"d":"0.610"},{"v":0.61,"d":"0.610"},0.612,0]
[538,104.04735,"C4H8O3","(R)-3-Hydroxybutanoate",{"v":8.58,"d":"8.58000"},9.654450680185876,"Central","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Butanoate metabolism","map00072+C01089","C01089","LMFA01050243","HMDB00011","CPD-335","625-72-9",322,125,"WHBMMWSBFZVSSR-GSVOUGTGSA-N","C[C@@H](O)CC(O)=O",-0.39,-0.44,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999750812928181,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0,null,"(R)-3-Hydroxybutanoic acid_(R)-3-Hydroxybutyric acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[539,104.04735,"C4H8O3","4-Hydroxybutanoic acid",null,9.282368334803866,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","map00650+C00989","C00989","LMFA01050006","HMDB00710","4-HYDROXY-BUTYRATE","591-81-1",1860,4159,"SJZRECIVHVDYJC-UHFFFAOYSA-N","OCCCC(O)=O",-0.51,-0.56,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":0.9999749817666164,"d":"1.00"},3,0,0,0.019,104.05,2,3,null,-2.4,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-1.61,"d":"-1.610"},{"v":-3.37,"d":"-3.370"},-4.006,0,null,"4-Hydroxybutanoate_4-Hydroxybutyric acid","Central","TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme"]
[540,104.04735,"C4H8O3","2-Hydroxybutanoic acid",null,9.275663368052545,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism","map00640+C05984","C05984","LMFA01050004","HMDB00008","CPD-3564","600-15-7",1148,35690,"AFENDNXGAFYKQO-VKHMYHEASA-N","CC[C@H](O)C(O)=O",0.05,-0.07,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":0.9999950119472165,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-3.8,{"$nulls":5},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.11,"d":"-3.110"},-3.465,0,null,"2-Hydroxybutyrate_2-Hydroxybutyric acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[541,104.04735,"C4H8O3","(S)-3-Hydroxyisobutyrate",null,9.539141212360141,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280+C06001","C06001",null,"HMDB00023","CPD-12175","2068-83-9",1516,483,"DBXBTMSZEOQQDU-VKHMYHEASA-N","C[C@@H](CO)C(O)=O",-0.26,-0.32,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999751979942925,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[544,104.04735,"C4H8O3","(R)-3-hydroxy-isobutyrate",null,9.539141212360141,"Central",null,"Metacyc",{"$nulls":5},"CPD-12176",{"$nulls":4},"C[C@H](CO)C(O)=O",-0.26,-0.32,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999751979942925,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0,null,null,"Central","TBR"]
[542,104.04735,"C4H8O3","(S)-3-Hydroxybutanoate",null,9.654450680185876,null,null,"KEGG_Metacyc_HMDB","ButyrateMetabolism",null,"C03197",null,"HMDB00442","CPD-1843",null,393,null,"WHBMMWSBFZVSSR-VKHMYHEASA-N","C[C@H](O)CC(O)=O",-0.39,-0.44,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999750812928181,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0]
[543,104.04735,"C4H8O3","Methyl methoxyacetate",null,6.3859154006814105,null,null,"KEGG",null,null,"C14601",{"$nulls":3},"6290-49-9",null,null,"QRMHDGWGLNLHMN-UHFFFAOYSA-N","COCC(=O)OC",-0.25,-0.25,{"v":6.31355451650708e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},104.05,0,2,null,-4.2,{"v":-7.4,"d":"-7.40"},{"$nulls":12},{"v":-0.25,"d":"-0.250"},{"v":-0.25,"d":"-0.250"},-0.252,0]
[545,104.04735,"C4H8O3","D-2-hydroxybutyrate",null,9.275663368052545,null,null,"Metacyc",{"$nulls":5},"CPD-12253",{"$nulls":4},"CCC(O)C(O)=O",-0.02,-0.07,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":0.9999950119472165,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-3.8,{"$nulls":5},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.11,"d":"-3.110"},-3.465,0]
[546,104.04735,"C4H8O3","methyl D-lactate",null,7.109501709977638,null,null,"Metacyc",{"$nulls":5},"CPD-3621","17392-83-5",null,null,"LPEKGGXMPWTOCB-VKHMYHEASA-N","COC(=O)C(C)O",-0.45,-0.33,{"v":1.995660422139038e-13,"d":"0.00"},{"v":9.9990000999900015E-5,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.05,1,2,null,-3.7,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":13,"d":"13.00"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},-0.326,0]
[547,104.04735,"C4H8O3","3,4-dihydroxy-2-butanone",null,8.12138548611559,null,null,"Metacyc",{"$nulls":5},"CPD-6485",{"$nulls":3},"SEYLPRWNVFCVRQ-UHFFFAOYSA-N","CC(=O)C(O)CO",-1.02,-1.19,{"v":1.158501908499204e-12,"d":"0.00"},{"v":2.515299798469313E-4,"d":"0.00"},2,0,0,0.019,104.05,2,3,null,-3,{"v":-3.8,"d":"-3.80"},{"v":-7.9,"d":"-7.90"},{"$nulls":3},{"v":12.6,"d":"12.60"},{"v":15.4,"d":"15.40"},{"v":17.2,"d":"17.20"},{"$nulls":5},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.189,0]
[548,104.04735,"C4H8O3","D-3-hydroxy-butyrate",null,9.654450680185876,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00357","D-3-HYDROXY-BUTYRATE","300-85-6",37054,null,"WHBMMWSBFZVSSR-UHFFFAOYSA-M","CC(O)CC(O)=O",-0.43,-0.44,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999750812928181,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0]
[549,104.04735,"C4H8O3","(R)-3-Hydroxyisobutyricacid",null,9.539141212360141,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00336",{"$nulls":4},"DBXBTMSZEOQQDU-GSVOUGTGSA-N","C[C@H](CO)C(O)=O",-0.26,-0.32,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999751979942925,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0]
[550,104.04735,"C4H8O3","Alpha-Hydroxyisobutyricacid",null,9.853000923199803,null,null,"HMDB",{"$nulls":4},"HMDB00729",null,"594-61-6",50129,3750,"BWLBGMIXKSTLSX-UHFFFAOYSA-N","CC(C)(O)C(O)=O",-0.04,-0.17,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999960378366046,"d":"1.00"},1,0,0,0.019,104.05,2,3,null,-3.7,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-1.6,"d":"-1.600"},{"v":-3.23,"d":"-3.230"},-3.556,0]
[551,104.05858,"C3H8N2O2","L-2,3-Diaminopropanoate",{"v":12.52,"d":"12.52000"},13.78078193571097,null,null,"KEGG_Metacyc_HMDB",null,null,"C03401",null,"HMDB02006","L-23-DIAMINOPROPANOATE","4033-39-0",6153,6429,"PECYZEOJVXMISF-REOHCLBHSA-N","NC[C@H](N)C(O)=O",-4.15,-6.77,{"v":0.8032052767060504,"d":"0.80"},{"v":0.9999998741074747,"d":"1.00"},2,0,0,0.029,104.06,3,4,null,9.6,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-5.24,"d":"-5.240"},{"v":-4.19,"d":"-4.190"},-4.223,0,null,"L-2,3-Diaminopropionate_L-2,3-Diaminopropionic acid_L-2,3-Diaminopropanoic acid"]
[552,104.05858,"C3H8N2O2","serinamide",null,10.057016399420386,null,null,"Metacyc",{"$nulls":5},"CPD0-1377",{"$nulls":3},"MGOGKPMIZGEGOZ-UHFFFAOYSA-O","NC(CO)C(N)=O",-2.48,-5.45,{"v":0.07358755611916165,"d":"0.07"},{"v":1.3090425477538097E-6,"d":"0.00"},2,0,0,0.029,104.06,3,3,null,7.9,{"v":-2.8,"d":"-2.80"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":14.9,"d":"14.90"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-4.71,"d":"-4.710"},{"v":-3.02,"d":"-3.020"},-2.463,0]
[553,104.0626,"C8H8","Styrene",null,5.618704276647247,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation__Styrene degradation","map00642+C07083","C07083",null,null,"CPD-1092","100-42-5",9296,null,"PPBRXRYQALVLMV-UHFFFAOYSA-N","C=Cc1ccccc1",2.71,2.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},104.06,0,0,{"$nulls":15},{"v":2.71,"d":"2.710"},{"v":2.71,"d":"2.710"},{"v":2.71,"d":"2.710"},0,null,"Phenylethylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[554,104.09496,"C4H12N2O","N-hydroxyputrescine",null,10.979698671915292,null,null,"Metacyc",{"$nulls":5},"CPD-11963",null,50435,null,null,"NCCCCNO",-0.92,-5.32,{"v":0.9407749335964867,"d":"0.94"},{"v":7.943281716285494E-8,"d":"0.00"},4,0,0,0.029,104.09,3,3,null,10.2,{"v":5.1,"d":"5.10"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-3.89,"d":"-3.890"},{"v":-3.34,"d":"-3.340"},-1.961,0]
[555,105.0327,"C5H3N3","Cyanopyrazine",null,7.201746612874926,null,null,"KEGG",null,null,"C02018",{"$nulls":3},"19847-12-2",3982,null,"PMSVVUSIPKHUMT-UHFFFAOYSA-N","N#Cc1cnccn1",-0.22,-0.22,{"v":1.5853943796922263E-12,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},105.03,0,3,null,-2.8,{"v":-6.3,"d":"-6.30"},{"$nulls":12},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},0,null,"2-Cyanopyrazine"]
[556,105.04259,"C3H7NO3","L-Serine",{"v":12.75,"d":"12.75000"},12.467985132274164,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Cyanoamino acid metabolism__Sphingolipid metabolism__Methane metabolism__Sulfur metabolism","map00260+C00065","C00065",null,"HMDB00187","SER","56-45-1",6301,35687,"MTCFGRXMJLQNBG-REOHCLBHSA-N","N[C@@H](CO)C(O)=O",-4.02,-4.04,{"v":0.4426883662389664,"d":"0.44"},{"v":1.0000005309569564,"d":"1.00"},2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,"L-2-Amino-3-hydroxypropionic acid_L-3-Hydroxy-alanine_Serine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[557,105.04259,"C3H7NO3","D-Serine",null,12.467985132274164,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00740","C00740",null,"HMDB03406","D-SERINE","312-84-5",4245,6920,"MTCFGRXMJLQNBG-UWTATZPHSA-N","N[C@H](CO)C(O)=O",-4.02,-4.04,{"v":0.4426883662389664,"d":"0.44"},{"v":1.0000005309569564,"d":"1.00"},2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[558,105.04259,"C3H7NO3","2-nitro-1-propanol",null,9.02608321782879,null,null,"Metacyc",{"$nulls":5},"CPD-8150",{"$nulls":3},"PCNWBUOSTLGPMI-UHFFFAOYSA-N","CC(CO)[N+]([O-])=O",-0.04,-0.25,{"v":1.000000000001,"d":"1.00"},{"v":1.9755006135055206,"d":"1.98"},2,0,0,{"v":0.01,"d":"0.010"},105.04,1,3,1,-3,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.4,"d":"7.40"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.26,"d":"-0.260"},{"v":-0.58,"d":"-0.580"},-1.893,0]
[559,105.05785,"C7H7N","4-vinylpyridine",null,6.087609219231031,null,null,"Metacyc",{"$nulls":5},"CPD-5542",{"$nulls":3},"KFDVPJUYSDEJTH-UHFFFAOYSA-N","C=CC1=CC=NC=C1",1.63,0.55,{"v":3.1612779762961771E-4,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},105.06,0,1,null,5.5,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.49,"d":"1.490"},1.492,0]
[560,105.06122,"C4H11NS","3-Methylthiopropanamine",null,8.908888631663023,null,null,"KEGG_Metacyc",null,null,"C03354",null,null,"CPD-631",null,1609,null,"KKYSBGWCYXYOHA-UHFFFAOYSA-N","CSCCCN",0.38,-2.65,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},105.06,1,1,null,10.2,{"$nulls":13},{"v":-2.64,"d":"-2.640"},{"v":-2.21,"d":"-2.210"},{"v":-0.82,"d":"-0.820"},0]
[561,105.07898,"C4H11NO2","Diethanolamine",null,10.214842818425597,"Central","Lipid Metabolism","KEGG_HMDB","Glycerophospholipid metabolism","map00564+C06772","C06772",null,"HMDB04437",null,"111-42-2",4519,3239,"ZBCBWPMODOFKDW-UHFFFAOYSA-N","OCCNCCO",-1.57,-4.81,{"v":0.666139424589447,"d":"0.67"},{"v":6.270795077692409E-7,"d":"0.00"},4,0,0,0.029,105.08,3,3,null,9.3,{"v":-2.5,"d":"-2.50"},{"v":-2.5,"d":"-2.50"},{"$nulls":3},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-4.7,"d":"-4.700"},{"v":-3.42,"d":"-3.420"},-2.021,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[562,105.07898,"C4H11NO2","2-Amino-2-methyl-1,3-propandiol",null,12.02097450788213,null,null,"KEGG",null,null,"C11260",{"$nulls":3},"115-69-5",991,null,"UXFQFBNBSPQBJW-UHFFFAOYSA-N","CC(N)(CO)CO",-1.67,-4.7,{"v":0.7597469266504757,"d":"0.76"},{"v":4.775383460433579E-6,"d":"0.00"},2,0,0,0.029,105.08,3,3,null,9.5,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-4.65,"d":"-4.650"},{"v":-3.7,"d":"-3.700"},-2.267,0,null,"Aminomethyl propanediol"]
[563,105.89782,"Ag","Ag2+",null,9.684774134087892,null,null,"KEGG_Metacyc_HMDB",null,null,"C06710",null,"HMDB02659","CPD-1486",null,9141,null,"BQCADISMDOOEFD-UHFFFAOYSA-N","[Ag++]",-0.73,-0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},106.91,0,0,1,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0,null,"Silver_Argentum_Ag_Ag+"]
[564,105.89782,"Ag","Ag+",null,9.684774134087892,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02659","AG+","14701-21-4",49468,null,"FOIXSVOLVBLSDH-UHFFFAOYSA-N","[Ag+]",-0.73,-0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},106.91,0,0,1,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0]
[565,105.98216,"C3H3O2Cl","cis-3-Chloroacrylic acid",null,8.409426263871934,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06615","C06615",{"$nulls":3},"1609-93-4",null,null,"MHMUCYJKZUZMNJ-UPHRSURJSA-N","OC(=O)C=CCl",0.85,0.57,{"v":0,"d":"0.00"},{"v":0.9999968377323398,"d":"1.00"},1,0,0,0.009,105.98,1,2,{"$nulls":7},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-1.11,"d":"-1.110"},{"v":-2.52,"d":"-2.520"},-2.674,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[566,105.98216,"C3H3O2Cl","trans-3-Chloroacrylic acid",null,8.409426263871934,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06614","C06614",{"$nulls":3},"2345-61-1",null,null,"MHMUCYJKZUZMNJ-OWOJBTEDSA-N","OC(=O)C=CCl",0.85,0.57,{"v":0,"d":"0.00"},{"v":0.9999968377323398,"d":"1.00"},1,0,0,0.009,105.98,1,2,{"$nulls":7},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-1.11,"d":"-1.110"},{"v":-2.52,"d":"-2.520"},-2.674,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[567,106.00662,"C3H3FO3","fluoropyruvate",null,8.548763102738102,null,null,"Metacyc",{"$nulls":5},"CPD0-1353",{"$nulls":3},"CXABZTLXNODUTD-UHFFFAOYSA-N","OC(=O)C(=O)CF",0.35,-0.92,{"v":0,"d":"0.00"},{"v":0.9999997088911977,"d":"1.00"},2,0,0,0.009,106.01,1,3,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":16.6,"d":"16.60"},{"$nulls":6},{"v":-2.76,"d":"-2.760"},{"v":-3.37,"d":"-3.370"},-3.389,0]
[568,106.00885,"C3H6O2S","S-Methylthioglycolate",null,8.333188278049906,null,null,"KEGG_Metacyc",null,null,"C03173",null,null,"S-METHYLTHIOGLYCOLATE","2444-37-3",8966,null,"HGTBAIVLETUVCG-UHFFFAOYSA-N","CSCC(O)=O",0.39,0.33,{"v":0,"d":"0.00"},{"v":0.9999748817666264,"d":"1.00"},2,0,0,0.009,106.01,1,2,{"$nulls":7},{"v":4.4,"d":"4.40"},{"$nulls":7},{"v":-0.77,"d":"-0.770"},{"v":-2.53,"d":"-2.530"},-3.106,0,null,"(Methylthio)acetic acid"]
[569,106.00885,"C3H6O2S","3-mercaptopropionate",null,8.883441724352595,null,null,"Metacyc",{"$nulls":5},"CPD-7673",{"$nulls":3},"DKIDEFUBRARXTE-UHFFFAOYSA-M","OC(=O)CCS",0.26,0.41,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":1.0593111339705423,"d":"1.06"},2,0,0,0.019,106.01,2,2,null,-9.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-0.53,"d":"-0.530"},{"v":-2.31,"d":"-2.310"},-3.055,0]
[570,106.02661,"C3H6O4","D-Glycerate",null,11.687330556307671,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism","map00260+C00258","C00258",null,"HMDB00139","GLYCERATE","473-81-4",4187,280,"RBNPOMFGQQGHHO-UWTATZPHSA-N","OC[C@@H](O)C(O)=O",-1.52,-1.86,{"v":1.079432823471422e-12,"d":"0.00"},{"v":1.0000293610850914,"d":"1.00"},2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0,null,"Glycerate_(R)-Glycerate_Glyceric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[571,106.02661,"C3H6O4","L-Glycericacid",null,11.687330556307671,null,null,"HMDB",{"$nulls":4},"HMDB06372",{"$nulls":4},"RBNPOMFGQQGHHO-REOHCLBHSA-N","OC[C@H](O)C(O)=O",-1.52,-1.86,{"v":1.079432823471422e-12,"d":"0.00"},{"v":1.0000293610850914,"d":"1.00"},2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0]
[572,106.03132,"CH6N4S","Thiocarbohydrazide",null,10.243470199448907,null,null,"KEGG",null,null,"C11214",{"$nulls":3},"2231-57-4",null,null,"LJTFFORYSFGNCT-UHFFFAOYSA-N","NNC(=S)NN",-1.07,-1.81,{"v":1.2840284210672892E-5,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},0,0,0,0.038,106.03,4,2,null,4.1,{"v":2.4,"d":"2.40"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-1.09,"d":"-1.090"},{"v":-1.07,"d":"-1.070"},-1.067,0,null,"1,3-Diamino-2-thiourea"]
[573,106.04187,"C7H6O","Benzaldehyde",null,6.006945338840846,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C00261","C00261",null,"HMDB06115","BENZALDEHYDE","100-52-7",3019,null,"HUMNYLRZRPPJDN-UHFFFAOYSA-N","O=Cc1ccccc1",1.69,1.69,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.04,0,1,null,-7.1,{"$nulls":13},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.686,0,null,"Benzoic aldehyde",{"$nulls":8},"Yeastcyc","Ecocyc"]
[574,106.04524,"C4H10OS","methionol",null,6.375959586708571,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7037",null,49019,null,"CZUGFKJYCPYHHV-UHFFFAOYSA-N","CSCCCO",0.3,0.49,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":1.2589252533048668E-7,"d":"0.00"},3,0,0,0.009,106.05,1,1,null,-2.4,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},0]
[575,106.063,"C4H10O3","Diethylene glycol",null,7.455723389847307,null,null,"KEGG",null,null,"C14689",{"$nulls":3},"111-46-6",34700,null,"MTHSVFCYNBDYFN-UHFFFAOYSA-N","C(COCCO)O",-1.26,-1.26,{"v":3.661106603068435e-12,"d":"0.00"},{"v":1.8911783294250566E-6,"d":"0.00"},4,0,0,0.019,106.0629942,2,3,null,-2.745806466,-2.745806466,-4.154657434,{"$nulls":3},14.82012578,15.42244179,{"$nulls":6},-1.256,-1.256,-1.256,0,null,"2,2'-Oxydiethanol_1,5-Dihydroxy-3-oxapentane"]
[576,106.07825,"C8H10","p-Xylene",null,5.705831826265034,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C06756","C06756",null,null,"CPD-1422","106-42-3",10633,null,"URLKBWYHVLBVBO-UHFFFAOYSA-N","CC1=CC=C(C)C=C1",2.98,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"1,4-Dimethylbenzene_p-Methyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[577,106.07825,"C8H10","Ethylbenzene",null,5.542231050295456,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C07111","C07111",null,null,"ETHYLBENZENE","100-41-4",4898,null,"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","CCc1ccccc1",2.93,2.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":2.93,"d":"2.930"},{"v":2.93,"d":"2.930"},2.931,0,null,"Phenylethane_Ethylbenzol_Ethylenzene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[578,106.07825,"C8H10","m-Xylene",null,5.705831826265034,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07208","C07208",null,null,"META-XYLENE","108-38-3",10590,null,"IVSZLXZYQVIEFR-UHFFFAOYSA-N","Cc1cccc(C)c1",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"1,3-Dimethylbenzene_1,3-Xylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[579,106.07825,"C8H10","o-Xylene",null,5.705831826265034,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07212","C07212",null,null,"CPD-1421","95-47-6",10611,null,"CTQNGGLPUBDAKN-UHFFFAOYSA-N","Cc1ccccc1C",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"o-Dimethylbenzene_o-Methyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[580,106.09063,"C4H11FN2","monofluoromethylputrescine",null,12.690140199974723,null,null,"Metacyc",{"$nulls":5},"CPD0-1239",{"$nulls":3},"MLGYPSMVMFEFLH-UHFFFAOYSA-P","NCC(CN)CF",-1.15,-7.23,{"v":1.2464607450685465,"d":"1.25"},{"v":0,"d":"0.00"},3,0,0,0.019,106.09,2,2,null,10.4,{"v":8.6,"d":"8.60"},{"$nulls":12},{"v":-6.99,"d":"-6.990"},{"v":-5.16,"d":"-5.160"},-2.736,0]
[581,107.03711,"C6H5NO","Nitrosobenzene",null,5.861885382871663,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06876","C06876",null,null,"NITROSOBENZENE","586-96-9",7597,null,"NLRKCXQQSUWLCH-UHFFFAOYSA-N","O=Nc1ccccc1",2.05,2.05,{"v":3.9810715470456561E-8,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,1,null,1.6,{"$nulls":13},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},2.051,0]
[582,107.03711,"C6H5NO","Pyridine-3-aldehyde",null,6.5506951463702725,null,null,"KEGG_Metacyc",null,null,"C07327",null,null,"CPD-9060","500-22-1",null,null,"QJZUKDFHGGYHMC-UHFFFAOYSA-N","O=Cc1cccnc1",0.47,0.04,{"v":7.9432192520105561E-6,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,2,null,3.9,{"v":-9,"d":"-9.00"},{"$nulls":12},{"v":0.46,"d":"0.460"},{"v":0.47,"d":"0.470"},0.468,0,null,"3-Pyridinecarboxaldehyde_Nicotinaldehyde"]
[583,107.03711,"C6H5NO","2-pyridinecarboxaldehyde",null,6.237507239026356,null,null,"Metacyc",{"$nulls":5},"CPD0-2011",{"$nulls":3},"CSDSSGBPEUDDEE-UHFFFAOYSA-N","O=CC1=CC=CC=N1",1.17,0.85,{"v":3.162267660200002E-6,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,2,null,3.5,{"$nulls":13},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0]
[584,107.03826,"C3H6FNO2","3-Fluoro-D-alanine",null,10.010619094218242,null,null,"KEGG",null,null,"C02638",{"$nulls":6},"UYTSRQMXRROFPU-UWTATZPHSA-N","N[C@H](CF)C(O)=O",-3.13,-3.14,{"v":0.1663375308165621,"d":"0.17"},{"v":0.99999990000001,"d":"1.00"},2,0,0,0.019,107.04,2,3,null,8.3,{"$nulls":5},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[585,107.03826,"C3H6FNO2","alpha-Fluoro-beta-alanine",null,10.585383381302034,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16632","C16632",{"$nulls":3},"3821-81-6",null,null,"OJQNRNQELNLWHH-UHFFFAOYSA-N","C(C(C(=O)O)F)N",-3.13,-3.21,{"v":0.5019714280260885,"d":"0.50"},{"v":0.9999990687854297,"d":"1.00"},2,0,0,0.019,107.0382566,2,3,null,9.003424739,{"$nulls":5},2.969050167,{"$nulls":7},-3.129,-3.138,-3.397,0,null,"3-Amino-2-fluoropropionic acid",{"$nulls":6},"hsa","dme"]
[586,107.03826,"C3H6FNO2","&beta;-fluoro-L-alanine",null,10.010619094218242,null,null,"Metacyc",{"$nulls":5},"CPD0-1335",{"$nulls":4},"NC(CF)C(O)=O",-3.01,-3.14,{"v":0.1663375308165621,"d":"0.17"},{"v":0.99999990000001,"d":"1.00"},2,0,0,0.019,107.04,2,3,null,8.3,{"$nulls":5},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[587,107.0735,"C7H9N","N-Methylaniline",null,6.4276249015698745,null,null,"KEGG_Metacyc",null,null,"C02299",null,null,"N-METHYLANILINE","100-61-8",7312,null,"AFBPFSWMIHJQDM-UHFFFAOYSA-N","CNc1ccccc1",1.45,0.25,{"v":5.0116211602181977E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,4.7,{"$nulls":13},{"v":1.39,"d":"1.390"},{"v":1.45,"d":"1.450"},1.446,0,null,"N-Methylbenzenamine"]
[588,107.0735,"C7H9N","Benzylamine",null,8.269827206832225,null,null,"KEGG_Metacyc",null,null,"C15562",null,null,"BENZYLAMINE","100-46-9",40538,null,"WGQKYBSKWIADBV-UHFFFAOYSA-N","NCc1ccccc1",1.1,-1.93,{"v":0.7597469266479578,"d":"0.76"},{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,9.5,{"$nulls":13},{"v":-1.89,"d":"-1.890"},{"v":-0.96,"d":"-0.960"},0.475,0,null,"Benzenemethanamine"]
[589,107.0735,"C7H9N","2-Aminotoluene",null,6.581955701566815,null,null,"KEGG",null,null,"C14403",{"$nulls":3},"95-53-4",null,null,"RNVCVTLRINQCPJ-UHFFFAOYSA-N","Cc1ccccc1N",1.66,0.66,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,107.07,1,1,{"$nulls":15},{"v":1.62,"d":"1.620"},{"v":1.66,"d":"1.660"},1.658,0,null,"o-Toluidine"]
[590,107.99781,"C3H5O2Cl","[FA (3:0)] 2-chloro-propanoic acid",null,8.38600168050048,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090027",{"$nulls":5},"GAWAYYRQGQZKCR-UHFFFAOYSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},{"v":0.9999973843450046,"d":"1.00"},1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[591,107.99781,"C3H5O2Cl","[FA (3:0)] 2S-chloropropanoic acid",null,8.38600168050048,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090032",{"$nulls":5},"GAWAYYRQGQZKCR-REOHCLBHSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},{"v":0.9999973843450046,"d":"1.00"},1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[592,107.99781,"C3H5O2Cl","[FA (3:0)] 2R-chloropropanoic acid",null,8.38600168050048,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090033",{"$nulls":5},"GAWAYYRQGQZKCR-UWTATZPHSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},{"v":0.9999973843450046,"d":"1.00"},1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[593,107.99935,"CH4N2O2S","thiourea dioxide",null,10.349803661747218,null,null,"Metacyc",{"$nulls":5},"CPD0-1038",{"$nulls":3},"FYOWZTWVYZOZSI-UHFFFAOYSA-N","NC(=N)S(O)=O",-0.54,-0.54,{"v":0.9937299876585661,"d":"0.99"},{"v":0.9999999999999974,"d":"1.00"},1,0,0,0.028,108,3,4,null,11.2,{"$nulls":5},{"v":-5.6,"d":"-5.60"},{"$nulls":7},{"v":-0.54,"d":"-0.540"},{"v":-0.54,"d":"-0.540"},-0.538,0]
[594,108.02113,"C6H4O2","p-Benzoquinone",null,6.5397080275413115,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__Riboflavin metabolism","map00361+C00472","C00472",null,"HMDB03364","P-BENZOQUINONE","106-51-4",8730,6905,"AZQWKYJCGOJGHM-UHFFFAOYSA-N","O=C1C=CC(=O)C=C1",1.02,1.02,{"v":1.9952623149688827E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},108.02,0,2,null,-7.7,{"$nulls":13},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.024,0,null,"Quinone_Chinone_2,5-Cyclohexadiene-1,4-dione",{"$nulls":3},"pfa","lma","tcr","hsa","dme"]
[595,108.02113,"C6H4O2","1,2-Benzoquinone",null,6.395326053776549,null,null,"KEGG_Metacyc_HMDB",null,null,"C02351",null,"HMDB12133","CPD-385","583-63-1",484,null,"WOAHJDHKFWSLKE-UHFFFAOYSA-N","O=C1C=CC=CC1=O",1.33,1.33,{"v":1.995262314968883e-18,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},108.02,0,2,null,-8.7,{"$nulls":13},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.328,0,{"$nulls":8},"Humancyc"]
[596,108.0245,"C3H8O2S","3-mercapto-1,2-propanediol",null,8.28740417529322,null,null,"Metacyc",{"$nulls":5},"CPD0-1951",{"$nulls":3},"PJUIMOJAAPLTRJ-UHFFFAOYSA-N","OCC(O)CS",-1.02,-0.74,{"v":1.889882955798609e-12,"d":"0.00"},{"v":0.11181987672649887,"d":"0.11"},2,0,0,0.028,108.02,3,2,null,-2.9,{"v":-3.2,"d":"-3.20"},{"v":-9.7,"d":"-9.70"},{"$nulls":3},{"v":9.9,"d":"9.90"},{"v":14.4,"d":"14.40"},{"v":15.9,"d":"15.90"},{"$nulls":5},{"v":-0.74,"d":"-0.740"},{"v":-0.75,"d":"-0.750"},-0.789,0]
[597,108.05752,"C7H8O","Benzyl alcohol",null,6.542156122930367,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C00556","C00556",null,"HMDB03119","BENZYL-ALCOHOL","100-51-6",3053,null,"WVDDGKGOMKODPV-UHFFFAOYSA-N","OCc1ccccc1",1.21,1.21,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},1,1,0,0.009,108.06,1,1,null,-2.8,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.21,"d":"1.210"},1.206,0,null,"alpha-Hydroxytoluene_Benzenemethanol_Phenylmethanol_Phenylcarbinol_Hydroxymethylbenzene",{"$nulls":8},"Yeastcyc"]
[598,108.05752,"C7H8O","4-Cresol",null,6.32722606904109,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__Trinitrotoluene degradation","map00622+C01468","C01468",null,"HMDB01858","CPD-108","106-44-5",1816,4236,"IWDCLRJOBJJRNH-UHFFFAOYSA-N","CC1=CC=C(O)C=C1",2.18,2.18,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,108.06,1,1,null,-5.4,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,"p-Cresol_4-Hydroxytoluene_4-Methylphenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[599,108.05752,"C7H8O","o-Cresol",null,6.327226069041089,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C01542","C01542",null,"HMDB02055","CPD-109","95-48-7",10609,null,"QWVGKYWNOKOFNN-UHFFFAOYSA-N","CC1=CC=CC=C1O",2.18,2.18,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,"2-Hydroxytoluene_o-Methylphenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[600,108.05752,"C7H8O","3-Cresol",null,6.319421330977914,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C01467","C01467",null,"HMDB02048","CPD-112","108-39-4",1476,null,"RLSSMJSEOOYNOY-UHFFFAOYSA-N","CC1=CC(O)=CC=C1",2.18,2.18,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.153,0,null,"m-Cresol_3-Hydroxytoluene"]
[601,108.05752,"C7H8O","Anisole",null,5.954395408590617,null,null,"KEGG_Metacyc",null,null,"C01403",null,null,"CPD-395","100-66-3",2736,null,"RDOXTESZEPMUJZ-UHFFFAOYSA-N","COc1ccccc1",1.82,1.82,{"v":1.5848931924610857E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},108.06,0,1,null,-4.8,{"$nulls":13},{"v":1.82,"d":"1.820"},{"v":1.82,"d":"1.820"},1.816,0,null,"Methoxybenzene_Methyl phenyl ether_Phenol methyl ether"]
[602,108.06875,"C6H8N2","Phenylhydrazine",{"v":5.12,"d":"5.12000"},6.869148901698236,null,null,"KEGG_Metacyc",null,null,"C02304",null,null,"PHENYLHYDRAZINE","100-63-0",8099,null,"HKOOXMFOFWEVGF-UHFFFAOYSA-N","NNc1ccccc1",1.36,-0.47,{"v":1.994864287215303E-4,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.019,108.07,2,2,null,5.3,{"$nulls":13},{"v":1.13,"d":"1.130"},{"v":1.36,"d":"1.360"},1.365,0,null,"Hydrazinobenzene_Phenyldiazane"]
[603,108.06875,"C6H8N2","Phenylenediamine",null,7.82512951744282,null,null,"KEGG_Metacyc",null,null,"C02454",null,null,"CPD-10835","25265-76-3",8092,null,"WZCQRUWWHSTZEM-UHFFFAOYSA-N","NC1=CC=C(N)C=C1",0.48,-1.98,{"v":3.153309182260213E-3,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,6.5,{"v":3,"d":"3.00"},{"$nulls":12},{"v":-0.67,"d":"-0.670"},{"v":0.27,"d":"0.270"},0.314,0,null,"m-Phenylenediamine_Diaminobenzene_m-Diaminobenzene_Benzenediamine_1,3-Benzenediamine"]
[604,108.06875,"C6H8N2","1,2-Diaminobenzene",null,7.81859748308373,null,null,"KEGG_Metacyc",null,null,"C14402",null,null,"CPD-9107","95-54-5",34043,null,"GEYOCULIXLDCMW-UHFFFAOYSA-N","NC1=CC=CC=C1N",0.48,-0.91,{"v":5.0120192673871657E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,4.7,{"v":0.6,"d":"0.60"},{"$nulls":12},{"v":0.25,"d":"0.250"},{"v":0.31,"d":"0.310"},0.315,0,null,"o-Phenylenediamine_2-Phenylene diamine"]
[605,109.01975,"C2H7NO2S","Hypotaurine",null,10.279910190959384,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430+C00519","C00519",null,"HMDB00965","HYPOTAURINE","300-84-5",5839,281,"VVIUBCNYACGLLV-UHFFFAOYSA-N","NCCS(O)=O",-2.27,-2.27,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999999996018928,"d":"1.00"},2,0,0,0.018,109.02,2,3,null,9.6,{"$nulls":5},{"v":-0.4,"d":"-0.40"},{"$nulls":7},{"v":-2.27,"d":"-2.270"},{"v":-2.27,"d":"-2.270"},-2.351,0,null,"2-Aminoethanesulfinic acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[606,109.02896,"C6H5O2","Benzosemiquinone",null,6.303309550641287,null,null,"KEGG_Metacyc",null,null,"C02389",null,null,"BENZOSEMIQUINONE",{"$nulls":3},"XLHUBROMZOAQMV-UHFFFAOYSA-N","Oc1ccc([O-])cc1",1.37,1.37,{"v":2.5178508235883294E-15,"d":"0.00"},{"v":1.168843123483848,"d":"1.17"},0,1,0,0.009,109.03,1,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0,null,"p-Benzosemiquinone"]
[607,109.02896,"C6H5O2","o-Benzosemiquinone",null,6.276994964653686,null,null,"KEGG",null,null,"C05060",{"$nulls":6},"KQFIBEWFMDGKRQ-UHFFFAOYSA-N","Oc1ccccc1[O-]",1.37,1.37,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":1.33401903962124,"d":"1.33"},0,1,0,0.009,109.03,1,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0]
[609,109.05276,"C6H7NO","2-Aminophenol",null,7.416491193202455,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism__Naphthalene and anthracene degradation","map00380+C01987","C01987",null,null,"2-AMINOPHENOL","95-55-6",1023,null,"CDAWCLOXVUBKRW-UHFFFAOYSA-N","Nc1ccccc1O",0.84,-0.19,{"v":3.1621776634305573E-5,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},0,1,0,0.018,109.05,2,2,null,4.5,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.84,"d":"0.840"},0.822,0,null,"2-Hydroxyaniline_2-Aminobenzenol_o-Aminophenol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[608,109.05276,"C6H7NO","4-Hydroxyaniline",null,7.421043549041276,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__2,4-Dichlorobenzoate degradation","map00361+C02372","C02372",null,"HMDB01169","CPD-259","123-30-8",1856,6051,"PLIKAWJENQZMHA-UHFFFAOYSA-N","Nc1ccc(O)cc1",0.84,-0.92,{"v":2.5112556326196327E-4,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.018,109.05,2,2,null,5.4,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.58,"d":"0.580"},{"v":0.84,"d":"0.840"},0.823,0,null,"4-Aminophenol_p-Aminophenol_4-Aminobenzenol",{"$nulls":6},"Humancyc"]
[610,109.05276,"C6H7NO","N-Hydroxyarylamine",null,6.765470804299606,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C02720","C02720",null,null,"HYDROXYAMINOBENZENE","100-65-2",7299,null,"CKRZKMFTZCFYGB-UHFFFAOYSA-N","ONc1ccccc1",1.48,1.48,{"v":1.5846420635749948E-4,"d":"0.00"},{"v":1.7943266037684388E-6,"d":"0.00"},1,1,0,0.018,109.05,2,2,null,5.2,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15,"d":"15.00"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0,null,"Hydroxylaminobenzene_(Hydroxyamino)benzene"]
[611,109.05276,"C6H7NO","m-Aminophenol",null,7.397093945287356,null,null,"KEGG",null,null,"C05058",{"$nulls":3},"591-27-5",10585,null,"CWLKGDAVCFYWJK-UHFFFAOYSA-N","Nc1cccc(O)c1",0.84,0.22,{"v":9.9999000019999911E-6,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},0,1,0,0.018,109.05,2,2,null,4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.84,"d":"0.840"},{"v":0.78,"d":"0.780"},0,null,"3-Aminophenol_3-Hydroxyaniline"]
[612,109.05276,"C6H7NO","&alpha;-picoline N-oxide",null,8.213641286664714,null,null,"Metacyc",{"$nulls":5},"CPD0-2012",{"$nulls":4},"CC1=CC=CC=[N+]1[O-]",-0.33,0.21,{"v":1.0000000316227755,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[613,109.05276,"C6H7NO","3-picoline N-oxide",null,8.364555916118919,null,null,"Metacyc",{"$nulls":5},"CPD0-2084",{"$nulls":3},"DMGGLIWGZFZLIY-UHFFFAOYSA-N","CC1=CC=C[N+]([O-])=C1",-0.34,0.01,{"v":1.0000000199526227,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.3,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[614,109.05276,"C6H7NO","4-picoline N-oxide",null,8.364555940744772,null,null,"Metacyc",{"$nulls":5},"CPD0-2085",{"$nulls":3},"IWYYIZOHWPCALJ-UHFFFAOYSA-N","CC1=CC=[N+]([O-])C=C1",-0.34,0.01,{"v":1.0000000316227755,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[615,109.064,"C5H7N3","Brunfelsamidine",null,8.793007823075323,null,null,"KEGG",null,null,"C10133",{"$nulls":3},"97744-98-4",null,null,"XVEVWOAHSYZRQE-UHFFFAOYSA-N","NC(N)=C1C=CN=C1",-1.04,-4.68,{"v":0.012439044788392957,"d":"0.01"},{"v":0,"d":"0.00"},0,0,0,0.018,109.06,2,3,null,7.1,{"v":3.8,"d":"3.80"},{"v":-3.5,"d":"-3.50"},{"$nulls":11},{"v":-2.63,"d":"-2.630"},{"v":-1.21,"d":"-1.210"},-1.047,0]
[616,109.064,"C5H7N3","Dap",null,8.594457729068049,null,null,"Metacyc",{"$nulls":5},"DAP",{"$nulls":3},"VHNQIURBCCNWDN-UHFFFAOYSA-O","NC1=CC=CC(N)=N1",0.57,-1.71,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,1,0,0.018,109.06,2,3,null,8.7,{"$nulls":13},{"v":-1.68,"d":"-1.680"},{"v":-0.97,"d":"-0.970"},0.105,0]
[617,109.08915,"C7H11N","Cyclohexyl isocyanide",null,8.492243421219964,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C11520","C11520",null,null,"CYCLOHEXYL-ISOCYANIDE","931-53-3",4016,null,"XYZMOVWWVXBHDP-UHFFFAOYSA-N","[C-]#[N+]C1CCCCC1",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":1.0000000630957304,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},109.09,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.159,0]
[618,109.9003,"Cl2Ca","Calcium chloride anhydrous",null,7.26260457468205,null,null,"KEGG_Metacyc",null,null,"C08130",null,null,"CPD0-1589","10043-52-4",3312,null,"UXVMQQNJUSDDNG-UHFFFAOYSA-L","[Cl-].[Cl-].[Ca++]",0.61,0.83,{"v":1,"d":"1.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},109.9,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0]
[619,109.96347,"C2H6Se","Dimethyl selenide",null,6.735042549366459,null,null,"KEGG_Metacyc",null,null,"C02535",null,null,"CPD-12005","593-79-3",null,null,"RVIXKDRPFPUUOO-UHFFFAOYSA-N","C[Se]C",0.63,0.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},109.96,0,0,{"$nulls":15},{"v":0.63,"d":"0.630"},{"v":0.63,"d":"0.630"},0.633,0]
[620,109.96901,"C3H4Cl2","trans-1,3-Dichloropropene",null,5.927300820473072,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","3-Chloroacrylic acid degradation","map00641+C06609","C06609",null,"HMDB13592","CPD-9112","10061-02-6",18624,null,"UOORRWUZONOOLO-OWOJBTEDSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.884,0,null,"trans-3-Chloroallyl chloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[621,109.96901,"C3H4Cl2","cis-1,3-Dichloropropene",null,5.927300820473072,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","3-Chloroacrylic acid degradation","map00641+C06610","C06610",null,"HMDB13592",null,"10061-01-5",18809,null,"UOORRWUZONOOLO-UPHRSURJSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.884,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[622,109.9769,"CH3O4P","phosphonoformaldehyde",null,11.442793431826026,null,null,"KEGG_Metacyc",null,null,"C17943",null,null,"CPD-11736",{"$nulls":3},"DEBRGDVXKPMWQZ-UHFFFAOYSA-N","OP(O)(=O)C=O",-1.83,-3.57,{"v":1.5848931924611109E-18,"d":"0.00"},{"v":1.9990009926914256,"d":"2.00"},1,0,0,0.018,109.98,2,4,null,-8.8,{"$nulls":5},{"v":0.8,"d":"0.80"},{"v":6,"d":"6.00"},{"$nulls":6},{"v":-3.83,"d":"-3.830"},{"v":-5.05,"d":"-5.050"},-5.936,0]
[623,110.00376,"C2H6O3S","ethanesulfonate",null,8.527367561856892,null,null,"Metacyc",{"$nulls":5},"CPD-10434",{"$nulls":3},"CCIVGXIOQKPBKL-UHFFFAOYSA-M","CCS(O)(=O)=O",-0.74,-2.83,{"v":0,"d":"0.00"},{"v":0.9999999999498813,"d":"1.00"},1,0,0,0.009,110,1,3,{"$nulls":7},{"v":-1.3,"d":"-1.30"},{"$nulls":7},{"v":-2.83,"d":"-2.830"},{"v":-2.83,"d":"-2.830"},-2.828,0]
[624,110.00376,"C2H6O3S","methylmethanesulfonate",null,7.103248702110662,null,null,"Metacyc",{"$nulls":5},"CPD-7038",null,25255,null,"MBABOKRGFJTBAE-UHFFFAOYSA-N","COS(C)(=O)=O",-0.48,-0.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},110,0,2,{"$nulls":15},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.582,0]
[625,110.01328,"C2H7O3P","ethylphosphonate",null,9.461323967948443,null,null,"Metacyc",{"$nulls":5},"CPD0-1075",{"$nulls":3},"GATNOFPXSDHULC-UHFFFAOYSA-N","CCP(O)(O)=O",-1.08,-2.43,{"v":0,"d":"0.00"},{"v":1.8336624060877074,"d":"1.83"},1,0,0,0.018,110.01,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-3.12,"d":"-3.120"},{"v":-3.19,"d":"-3.190"},-3.908,0]
[626,110.01346,"C3H7ClO2","3-choro-1,2-propanediol",null,7.59070430319032,null,null,"Metacyc",{"$nulls":5},"CPD0-1953",{"$nulls":4},"OCC(O)CCl",-0.53,-0.48,{"v":1.3981071705523385E-12,"d":"0.00"},{"v":2.5369421953655116E-5,"d":"0.00"},2,0,0,0.018,110.01,2,2,null,-3,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.48,"d":"-0.480"},{"v":-0.48,"d":"-0.480"},-0.484,0]
[627,110.01902,"C6H6S","thiophenol",null,6.655720481094576,null,null,"Metacyc",{"$nulls":5},"CPD-8132",{"$nulls":3},"RMVRSNDYEFQCLF-UHFFFAOYSA-M","SC1=CC=CC=C1",2.13,2.07,{"v":0,"d":"0.00"},{"v":0.9960347143808478,"d":"1.00"},0,1,0,0.009,110.02,1,0,{"$nulls":7},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":2.04,"d":"2.040"},{"v":1.32,"d":"1.320"},0.686,0]
[628,110.03678,"C6H6O2","p-Benzenediol",null,7.08612811816297,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__gamma-Hexachlorocyclohexane degradation__Bisphenol A degradation__2,4-Dichlorobenzoate degradation__Riboflavin metabolism","map00350+C00530","C00530",null,"HMDB02434","HYDROQUINONE","123-31-9",5793,6681,"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","Oc1ccc(O)cc1",1.37,1.37,{"v":2.5178508235883294E-15,"d":"0.00"},{"v":0.16884312348384786,"d":"0.17"},0,1,0,0.018,110.04,2,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0,null,"Hydroquinone_1,4-Benzenediol_1,4-Dihydroxybenzene_Benzene-1,4-diol_Quinol_4-Hydroxyphenol","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[629,110.03678,"C6H6O2","Catechol",null,7.053175603805162,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Fluorobenzoate degradation__Naphthalene and anthracene degradation__Fluorene degradation__Carbazole degradation__Benzoate degradation via CoA ligation","map00362+C00090","C00090",null,"HMDB00957","CATECHOL","120-80-9",3467,282,"YCIMNLLNPGFGHC-UHFFFAOYSA-N","Oc1ccccc1O",1.37,1.37,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":0.3340190396212398,"d":"0.33"},0,1,0,0.018,110.04,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0,null,"1,2-Benzenediol_o-Benzenediol_1,2-Dihydroxybenzene_Brenzcatechin_Pyrocatechol",null,"TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[630,110.03678,"C6H6O2","Resorcinol",null,7.048239327475407,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","map00361+C01751","C01751",null,null,"CPD-623","108-46-3",8812,null,"GHMLBKRAJCXXBS-UHFFFAOYSA-N","Oc1cccc(O)c1",1.37,1.37,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.5672126238613024,"d":"0.57"},0,1,0,0.018,110.04,2,2,null,-6,-6,{"$nulls":4},8.9,11,{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.35,"d":"1.350"},1.021,0,null,"Resorcin_1,3-Benzenediol_1,3-Dihydroxybenzene_m-Hydroquinone"]
[631,110.03678,"C6H6O2","[FA (6:2/2:0)] 2,4-hexadienedial",null,6.1967741690586555,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000011",{"$nulls":5},"NDCAAPXLWRAESY-ZPUQHVIOSA-N","C(=C/C=O)\\C=C\\C=O",0.17,0.17,{"v":7.678568415579839e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},110.0367794,0,2,null,-4.116675246,{"v":-6.462222694,"d":"-6.46"},{"$nulls":12},0.169,0.169,0.169,0]
[632,110.03678,"C6H6O2","5-Methyl-2-furaldehyde",null,6.32575213796902,null,null,"KEGG",null,null,"C11115",{"$nulls":3},"620-02-0",null,null,"OUDFNZMQXZILJD-UHFFFAOYSA-N","Cc1ccc(C=O)o1",0.95,0.95,{"v":1.99526629604019e-13,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},110.04,0,1,null,-3.7,{"v":-9.4,"d":"-9.40"},{"$nulls":12},{"v":0.95,"d":"0.950"},{"v":0.95,"d":"0.950"},0.946,0,null,"5-Methyl-2-furfural"]
[633,110.04801,"C5H6N2O","Imidazole-4-acetaldehyde",null,7.317089145478064,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340+C05130","C05130",null,"HMDB03905","IMIDAZOLE_ACETALDEHYDE","645-14-7",5874,null,"MQSRGWNVEZRLDK-UHFFFAOYSA-N","O=CCC1=CN=CN1",-0.75,-1.34,{"v":4.9868787366880215E-3,"d":"0.00"},{"v":1.9998761570396947E-4,"d":"0.00"},2,1,0,0.009,110.05,1,2,null,6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":12.7,"d":"12.70"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-0.8,"d":"-0.800"},-0.748,0,null,"Imidazole acetaldehyde","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[634,110.04801,"C5H6N2O","N-Acetylimidazole",null,7.569653087092947,null,null,"KEGG_Metacyc",null,null,"C02560",null,null,"CPD-434","2466-76-4",7204,null,"VIHYIVKEECZGOU-UHFFFAOYSA-N","CC(=O)n1ccnc1",-0.83,-0.89,{"v":7.9432761376743892E-7,"d":"0.00"},{"v":1.584893192435992e-11,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},110.05,0,2,null,2.9,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":19.8,"d":"19.80"},{"$nulls":7},{"v":-0.83,"d":"-0.830"},{"v":-0.83,"d":"-0.830"},-0.825,0]
[635,110.07316,"C7H10O","[FA (7:2)] 2,4-heptadienal",null,5.587313403531642,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000024",{"$nulls":5},"SATICYYAWWYRAM-VNKDHWASSA-N","CC/C=C/C=C/C=O",1.73,1.73,{"v":7.316544493830854e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},110.0731649,0,1,null,-4.135693982,{"$nulls":13},1.733,1.733,1.733,0]
[636,110.07316,"C7H10O","[FA (7:2)] 4,6-heptadienal",null,5.508330052821671,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000025",{"$nulls":5},"LRXHBCFIMDSOLD-ONEGZZNKSA-N","C=C/C=C/CCC=O",1.43,1.43,{"v":1.1187952787337903E-16,"d":"0.00"},{"v":2.542758293975028E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},110.0731649,0,1,null,-6.951249375,{"$nulls":5},15.59469481,{"$nulls":7},1.431,1.431,1.431,0]
[637,110.99901,"CH5NO3S","aminomethanesulfonate",null,10.196015249533719,null,null,"Metacyc",{"$nulls":5},"CPD-10559",{"$nulls":3},"OBESRABRARNZJB-UHFFFAOYSA-M","NCS(O)(=O)=O",-2.35,-2.89,{"v":0.02450336755033601,"d":"0.02"},{"v":0.9999999999998005,"d":"1.00"},1,0,0,0.018,111,2,4,null,7.4,{"$nulls":5},{"v":-3.7,"d":"-3.70"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-3.17,"d":"-3.170"},-3.913,0]
[638,111.00853,"CH6NO3P","AMPA",null,10.788516324164764,null,null,"KEGG_Metacyc",null,null,"C11033",null,null,"CPD0-1074","1066-51-9",2358,null,"MGRVRXRGTBOSHW-UHFFFAOYSA-N","NCP(O)(O)=O",-2.75,-2.75,{"v":0.8881842302218831,"d":"0.89"},{"v":1.9900990092700328,"d":"1.99"},1,0,0,0.027,111.01,3,4,null,9.9,{"$nulls":5},{"v":-0.2,"d":"-0.20"},{"v":7,"d":"7.00"},{"$nulls":6},{"v":-2.7,"d":"-2.700"},{"v":-2.2,"d":"-2.200"},-2.143,0,null,"1-Aminomethylphosphonic acid"]
[639,111.03203,"C5H5NO2","Pyrrole-2-carboxylate",null,9.171786771061056,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C05942","C05942",null,"HMDB04230","PYRROLE-2-CARBOXYLATE","634-97-9",8684,3787,"WRHZVMBBRYBTKZ-UHFFFAOYSA-N","OC(=O)C1=CC=CN1",0.63,0.38,{"v":0,"d":"0.00"},{"v":0.9999960252537168,"d":"1.00"},1,1,0,0.018,111.03,2,2,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":17.2,"d":"17.20"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-2.71,"d":"-2.710"},-2.893,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[640,111.03203,"C5H5NO2","2,5-Dihydroxypyridine",null,8.247879777452939,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C01059","C01059",null,null,"2-5-DIHYDROXYPYRIDINE","5154-01-08",937,null,"CHGPEDOMXOLANF-UHFFFAOYSA-N","OC1=CNC(=O)C=C1",-0.38,-0.38,{"v":1.9999999999998001E-13,"d":"0.00"},{"v":0.012632221683163924,"d":"0.01"},0,1,0,0.018,111.03,2,2,null,-4,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":10.9,"d":"10.90"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.387,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[641,111.03203,"C5H5NO2","2,6-Dihydroxypyridine",null,7.934128074744832,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C03056","C03056",null,null,"CPD-123","626-06-2",953,null,"WLFXSECCHULRRO-UHFFFAOYSA-N","OC1=CC=CC(=O)N1",0.15,0.15,{"v":8.069174888422175e-15,"d":"0.00"},{"v":1,"d":"1.00"},0,1,0,0.018,111.03,2,2,null,-5.1,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":8.2,"d":"8.20"},{"v":9.8,"d":"9.80"},{"$nulls":6},{"v":0.15,"d":"0.150"},{"v":0.09,"d":"0.090"},-0.762,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[642,111.03203,"C5H5NO2","3,4-Dihydroxypyridine",null,11.12220627910672,null,null,"KEGG_Metacyc","mimosine biosynthesis",null,"C02932",null,null,"DIHYDROXYPIRIDIN-CPD","10182-48-6",1389,null,"ZCUUVWCJGRQCMZ-UHFFFAOYSA-N","OC1=CNC=CC1=O",0.03,0.01,{"v":7.9432760552755154E-7,"d":"0.00"},{"v":0.941149993068046,"d":"0.94"},0,1,0,0.018,111.03,2,3,null,2.9,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":7.8,"d":"7.80"},{"v":12.3,"d":"12.30"},{"$nulls":6},{"v":-4.26,"d":"-4.260"},{"v":-4.26,"d":"-4.260"},-4.255,0]
[643,111.03203,"C5H5NO2","3-hydroxy-4h-pyrid-4-one",null,11.12220627910672,null,null,"KEGG_Metacyc",null,null,"C03927",null,null,"3-HYDROXY-4H-PYRID-4-ONE",null,28630,null,null,"OC1=CNC=CC1=O",0.68,0.01,{"v":7.9432760552755154E-7,"d":"0.00"},{"v":0.941149993068046,"d":"0.94"},0,1,0,0.018,111.03,2,3,null,2.9,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":7.8,"d":"7.80"},{"v":12.3,"d":"12.30"},{"$nulls":6},{"v":-4.26,"d":"-4.260"},{"v":-4.26,"d":"-4.260"},-4.255,0,null,"3-Hydroxypyridin-4(1H)-one_3-Hydroxy-4(1H)-pyridinone"]
[644,111.03203,"C5H5NO2","N-methylmaleimide",null,7.315017465340231,null,null,"Metacyc",{"$nulls":5},"CPD-28",{"$nulls":3},"SEEYREPSKCQBBF-UHFFFAOYSA-N","CN1C(=O)C=CC1=O",-0.41,-0.41,{"v":3.16227766016828e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},111.03,0,2,null,-4.5,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.412,0]
[645,111.03203,"C5H5NO2","hydroxypyridine N-oxide",null,9.826700086119027,null,null,"Metacyc",{"$nulls":5},"HYDROXYPYRIDINE-N-OXIDE",{"$nulls":3},"UUOCOSWXLKRDRD-UHFFFAOYSA-N","OC1=CC=C[N+]([O-])=C1",-1.1,-0.81,{"v":1.0000000031622795,"d":"1.00"},{"v":1.9090909090909092,"d":"1.91"},0,1,0,0.009,111.03,1,2,1,0.5,{"v":-5.7,"d":"-5.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":8,"d":"8.00"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-0.9,"d":"-0.900"},-1.737,0]
[646,111.04326,"C4H5N3O","Cytosine",{"v":10.33,"d":"10.33000"},8.797837642857536,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00380","C00380",null,"HMDB00630","CYTOSINE","71-30-7",4072,283,"OPTASPLRGRRNAP-UHFFFAOYSA-N","NC1=CC=NC(=O)N1",-1.15,-1.63,{"v":6.3294862570876431E-6,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},0,1,0,0.018,111.04,2,3,null,3.8,{"v":1.3,"d":"1.30"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":-1.16,"d":"-1.160"},{"v":-1.15,"d":"-1.150"},-1.201,0,null,null,"Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[647,111.04843,"C6H6FN","2-Fluoroaniline",null,6.76936849406587,null,null,"KEGG",null,null,"C11010",{"$nulls":3},"348-54-9",1095,null,"FTZQXOJYPFINKJ-UHFFFAOYSA-N","Nc1ccccc1F",1.29,1.25,{"v":2.5118858005523962E-7,"d":"0.00"},{"v":5.011872336021526e-11,"d":"0.00"},0,1,0,0.009,111.05,1,1,null,2.4,{"$nulls":5},{"v":19.3,"d":"19.30"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.287,0]
[648,111.04843,"C6H6FN","3-Fluoroaniline",null,6.769370543684303,null,null,"KEGG",null,null,"C11013",{"$nulls":3},"372-19-0",1503,null,"QZVQQUVWFIZUBQ-UHFFFAOYSA-N","C1=CC(=CC(=C1)F)N",1.29,1.11,{"v":1.6565731293741414E-6,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,111.0484274,1,1,null,3.219211332,{"$nulls":13},1.285,1.287,1.287,0]
[649,111.04843,"C6H6FN","4-Fluoroaniline",null,6.769377329517669,null,null,"KEGG",null,null,"C11014",{"$nulls":3},"371-40-4",1827,null,"KRZCOLNOCZKSDF-UHFFFAOYSA-N","Nc1ccc(F)cc1",1.29,0.81,{"v":6.3095336343360613E-6,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,111.05,1,1,null,3.8,{"$nulls":13},{"v":1.28,"d":"1.280"},{"v":1.29,"d":"1.290"},1.287,0]
[650,111.07965,"C5H9N3","1H-Imidazole-4-ethanamine",null,10.135560248191133,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340+C00388","C00388",null,"HMDB00870","HISTAMINE","51-45-6",817,68,"NTYJJOPFIAHURM-UHFFFAOYSA-N","NCCC1=CNC=N1",-0.7,-4.78,{"v":0.8008223763676998,"d":"0.80"},{"v":3.162267660200002E-6,"d":"0.00"},2,1,0,0.018,111.08,2,2,null,9.6,{"v":6.2,"d":"6.20"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-4.32,"d":"-4.320"},{"v":-2.85,"d":"-2.850"},-1.378,0,null,"Histamine_2-(4-Imidazolyl)ethylamine","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[651,111.94827,"C2H2OCl2","1,1-Dichloroethylene epoxide",null,6.4482506916006095,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14857","C14857",{"$nulls":3},"68226-83-5",null,null,"DPVAHOUXGQHEOI-UHFFFAOYSA-N","ClC1(Cl)CO1",1.21,1.21,{"v":3.981071705534811e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},111.95,0,1,null,-4.4,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.22,"d":"1.220"},1.215,0,null,"2,2-Dichlorooxirane",{"$nulls":3},"pfa",null,null,"hsa","dme"]
[652,111.94827,"C2H2OCl2","2,2-Dichloroacetaldehyde",null,6.3209307498167435,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14858","C14858",{"$nulls":3},"79-02-7",null,null,"NWQWQKUXRJYXFH-UHFFFAOYSA-N","C(=O)C(Cl)Cl",{"v":0.9,"d":"0.90"},{"v":0.9,"d":"0.90"},{"v":2.1850931521570114E-17,"d":"0.00"},{"v":0.16038844376530426,"d":"0.16"},1,0,0,{"v":0,"d":"0.000"},111.9482701,0,1,null,-7.660530044,{"$nulls":5},9.718905334,{"$nulls":7},{"v":0.9,"d":"0.900"},0.897,0.824,0,{"$nulls":5},"pfa",null,null,"hsa","dme"]
[653,111.94827,"C2H2OCl2","Chloroacetyl chloride",null,6.371063889479224,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14859","C14859",{"$nulls":3},"79-04-9",null,null,"VGCXGMAHQTYDJK-UHFFFAOYSA-N","C(C(=O)Cl)Cl",0.85,0.85,{"v":3.7294892958111836E-19,"d":"0.00"},{"v":1.7978950312969974E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},111.9482701,0,1,null,-9.428350635,{"$nulls":5},16.74523566,{"$nulls":7},0.847,0.847,0.847,0,{"$nulls":5},"pfa",null,null,"hsa","dme"]
[654,111.98303,"CH4O4S","Monomethyl sulfate",null,8.53666931875713,null,null,"KEGG_Metacyc",null,null,"C02704",null,null,"CPD-545","75-93-4",6982,null,"JZMJDSHXVKJFKW-UHFFFAOYSA-N","COS(O)(=O)=O",-0.46,-2.84,{"v":0,"d":"0.00"},{"v":0.999999999996019,"d":"1.00"},1,0,0,0.009,111.98,1,3,{"$nulls":7},{"v":-2.4,"d":"-2.40"},{"$nulls":7},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},0,null,"Methyl sulfate"]
[655,111.98303,"CH4O4S","2-hydroxymethanesulfonate",null,10.13125429245841,null,null,"Metacyc",{"$nulls":5},"CPD-10560",{"$nulls":3},"DETXZQGDWUJKMO-UHFFFAOYSA-N","OCS(O)(=O)=O",-1.42,-3.92,{"v":3.981071705534811e-14,"d":"0.00"},{"v":1.0001258766816532,"d":"1.00"},1,0,0,0.018,111.98,2,4,null,-4.4,{"$nulls":5},{"v":-1.9,"d":"-1.90"},{"v":12.9,"d":"12.90"},{"$nulls":6},{"v":-3.92,"d":"-3.920"},{"v":-3.92,"d":"-3.920"},-3.918,0]
[656,111.99255,"CH5O4P","Hydroxymethylphosphonate",null,11.28787709082772,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C06455","C06455",null,null,"CPD-11729",{"$nulls":3},"GTTBQSNGUYHPNK-UHFFFAOYSA-N","OCP(O)(O)=O",-1.62,-3.54,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":1.9264140036542432,"d":"1.93"},1,0,0,0.027,111.99,3,4,null,-3.7,{"$nulls":5},{"v":1.4,"d":"1.40"},{"v":7.9,"d":"7.90"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-3.92,"d":"-3.920"},{"v":-4.04,"d":"-4.040"},-5.025,0,null,null,"Central"]
[657,111.99255,"CH5O4P","methylphosphate",null,11.476209519478061,null,null,"Metacyc",{"$nulls":5},"CPD-10815",{"$nulls":4},"COP(O)(O)=O",-0.9,-2.25,{"v":0,"d":"0.00"},{"v":1.9937299245628357,"d":"1.99"},1,0,1,0.018,111.99,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":6.8,"d":"6.80"},{"$nulls":6},{"v":-3.02,"d":"-3.020"},{"v":-3.67,"d":"-3.670"},-4.972,0]
[658,112.00798,"C6H5Cl","Chlorobenzene",null,5.864761931113895,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__Naphthalene and anthracene degradation","map00361+C06990","C06990",null,null,"CHLOROBENZENE","108-90-7",3623,null,"MVPPADPHJFYWMZ-UHFFFAOYSA-N","Clc1ccccc1",2.58,2.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},112.01,0,0,{"$nulls":15},{"v":2.58,"d":"2.580"},{"v":2.58,"d":"2.580"},2.577,0,null,"Monochlorobenzene_Benzene chloride_Phenyl chloride"]
[659,112.01605,"C5H4O3","2-Furoate",null,8.533567737059895,null,null,"KEGG_Metacyc_HMDB",null,null,"C01546",null,"HMDB00617","2-FUROATE","88-14-2",1101,2266,"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","OC(=O)C1=CC=CO1",0.69,0.16,{"v":2.511886431509519e-14,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,1,0,0.009,112.02,1,2,null,-4.6,{"$nulls":5},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-2.77,"d":"-2.770"},-2.836,0,null,"2-Furoic acid_2-Furancarboxylic acid_Pyromucic acid"]
[660,112.01605,"C5H4O3","2-oxopenta-3,4-dienoate",null,7.879844934499737,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9734",{"$nulls":3},"BHAKTUBFIPSXEW-UHFFFAOYSA-M","OC(=O)C(=O)C=C=C",1.21,0.19,{"v":1e-19,"d":"0.00"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.009,112.02,1,3,null,-10,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-1.67,"d":"-1.670"},{"v":-2.44,"d":"-2.440"},{"v":-2.47,"d":"-2.470"},0]
[661,112.01605,"C5H4O3","itaconic anhydride",null,6.84621771356537,null,null,"Metacyc",{"$nulls":5},"ITACONIC-ANHYDRIDE",{"$nulls":3},"OFNISBHGPNMTMS-UHFFFAOYSA-N","C=C1CC(=O)OC1=O",0.68,0.42,{"v":1.259925411794166e-16,"d":"0.00"},{"v":1.995262310987811E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.02,0,2,null,-6.9,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":17.7,"d":"17.70"},{"$nulls":7},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},0]
[662,112.01605,"C5H4O3","3-Furoicacid",null,8.451256684859118,null,null,"HMDB",{"$nulls":4},"HMDB00444",{"$nulls":3},5433,"IHCCAYCGZOLTEU-UHFFFAOYSA-N","OC(=O)C1=COC=C1",0.77,0.71,{"v":3.16227766016828e-14,"d":"0.00"},{"v":0.9999800477749495,"d":"1.00"},1,1,0,0.009,112.02,1,2,null,-4.5,{"$nulls":5},{"v":4.3,"d":"4.30"},{"$nulls":7},{"v":-0.44,"d":"-0.440"},{"v":-2.18,"d":"-2.180"},-2.729,0]
[663,112.02728,"C4H4N2O2","Uracil",{"v":8.17,"d":"8.17000"},8.576090385991096,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240+C00106","C00106",null,"HMDB00300","URACIL","66-22-8",9882,258,"ISAKRJDGNUQOIC-UHFFFAOYSA-N","O=C1NC=CC(=O)N1",-0.86,-0.86,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.13682273728394975,"d":"0.14"},0,1,0,0.018,112.03,2,2,null,-5.5,{"$nulls":5},{"v":9.8,"d":"9.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.923,0,null,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[null,112.02728,"C4H4N2O2","Orotate(Fragment)",null,11.04929844194503,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00295","C00295",null,"HMDB00226","OROTATE","65-86-1",7787,318,"PXQPEWDEAKTCGB-UHFFFAOYSA-N","OC(=O)C1=CC(=O)NC(=O)N1",-1.23,-1.98,{"v":9.99999999999999e-16,"d":"0.00"},{"v":1.1663620180929894,"d":"1.17"},1,1,0,0.019,156.02,3,4,null,-6,{"$nulls":5},{"v":2.8,"d":"2.80"},{"v":9.7,"d":"9.70"},{"v":13.6,"d":"13.60"},{"$nulls":5},{"v":-3.85,"d":"-3.850"},{"v":-4.72,"d":"-4.720"},-4.831,0,null,"Orotic acid_Uracil-6-carboxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[664,112.03244,"C6H5FO","4-Fluorophenol",null,6.4559365770549135,null,null,"KEGG",null,null,"C16485",{"$nulls":3},"371-41-5",null,null,"RHMPLDJJXGPMEX-UHFFFAOYSA-N","C1=CC(=CC=C1O)F",1.81,1.81,{"v":5.965764232348364e-16,"d":"0.00"},{"v":0.3679155835126857,"d":"0.37"},0,1,0,0.009,112.032443,1,1,null,-6.224333914,{"$nulls":5},9.2350269,{"$nulls":7},1.812,1.806,1.615,0]
[665,112.03851,"C3H4N4O","5-azacytosine",null,9.135113198015842,null,null,"Metacyc",{"$nulls":5},"CPD-9334",{"$nulls":3},"MFEFTTYGMZOIKO-UHFFFAOYSA-N","NC1=NC(=O)NC=N1",-0.33,-1.51,{"v":2.5119063778231583E-9,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.018,112.04,2,4,null,0.4,{"v":-4.7,"d":"-4.70"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":-1.51,"d":"-1.510"},{"v":-1.51,"d":"-1.510"},-1.522,0]
[666,112.05243,"C6H8O2","sorbate",null,7.5416871048448435,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030100",null,"CPD-3624","110-44-1",36550,null,"WSWCOQWTEOXDQX-MQQKCMAXSA-N","CC=CC=CC(O)=O",1.47,1.43,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,0.009,112.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":-0.92,"d":"-0.920"},-1.954,0]
[667,112.05243,"C6H8O2","trans-1,2-Dihydrobenzene-1,2-diol",null,8.124237748322077,null,null,"KEGG_Metacyc_HMDB",null,null,"C04221",null,"HMDB01164","CPD-289",null,10702,null,"YDRSQRPHLBEPTP-PHDIDXHHSA-N","C1=CC(C(C=C1)O)O",-0.21,-0.21,{"v":9.190163093277104E-13,"d":"0.00"},{"v":3.5364850523800093E-5,"d":"0.00"},0,0,0,0.018,112.0524295,2,2,null,-3.337706777,{"v":-3.337706777,"d":"-3.34"},{"$nulls":4},{"v":13.46690147,"d":"13.47"},{"v":14.90693435,"d":"14.91"},{"$nulls":6},-0.206,-0.206,-0.206,0,{"$nulls":8},"Humancyc"]
[668,112.05243,"C6H8O2","Cyclohexane-1,3-dione",null,6.60451229239342,null,null,"KEGG_Metacyc",null,null,"C01066",null,null,"CYCLOHEXANE-13-DIONE","504-02-9",4010,null,"HJSLFCCWAKVHIW-UHFFFAOYSA-N","O=C1CCCC(=O)C1",0.82,0.82,{"v":6.940530789282137e-17,"d":"0.00"},{"v":0.6661394245831225,"d":"0.67"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.2,-8.2,{"$nulls":4},8.7,{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.8,"d":"0.800"},0.341,0,null,"1,3-Cyclohexanedione_Dihydroresorcinol"]
[669,112.05243,"C6H8O2","cis-1,2-Dihydrobenzene-1,2-diol",null,8.124239218737292,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C04091","C04091",null,null,"CPD-288",null,10457,null,"YDRSQRPHLBEPTP-OLQVQODUSA-N","O[C@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,-3.3,{"$nulls":4},13.5,14.9,{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0,null,"cis-Benzeneglycol_cis-Cyclohexa-3,5-diene-1,2-diol"]
[670,112.05243,"C6H8O2","Cyclohexan-1,2-dione",null,6.393004276981502,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C06105","C06105",null,null,"CPD0-1349","765-87-7",4008,null,"OILAIQUEIWYQPH-UHFFFAOYSA-N","O=C1CCCCC1=O",1.33,1.33,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-8.5,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0]
[671,112.05243,"C6H8O2","[FA (5:1)] 2-(2-cyclopentenyl)-ethanoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030187",{"$nulls":36},0]
[672,112.05243,"C6H8O2","[FA (6:2)] 3,5-hexadienoic acid",null,7.422510146082442,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030451",{"$nulls":5},"KRMCNXUYEWISGE-ONEGZZNKSA-N","C=C/C=C/CC(=O)O",1.14,1.12,{"v":0,"d":"0.00"},{"v":0.9999333292021634,"d":"1.00"},3,0,0,0.009,112.0524295,1,2,{"$nulls":7},4.823964608,{"$nulls":7},0.386,-1.386,-2.296,0]
[673,112.05243,"C6H8O2","[FA (6:1)] 3-hexynoic acid",null,7.3086449424245705,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030498",{"$nulls":5},"JHBKYZNFFMIFDA-UHFFFAOYSA-N","CCC#CCC(=O)O",{"v":1.4,"d":"1.40"},1.33,{"v":0,"d":"0.00"},{"v":0.9999819131631995,"d":"1.00"},3,0,0,0.009,112.0524295,1,2,{"$nulls":7},4.257370475,{"$nulls":7},0.131,-1.598,-2.108,0]
[674,112.05243,"C6H8O2","[FA (6:1)] 4-hexynoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030499",{"$nulls":5},"VTZDPQGGOUEESD-UHFFFAOYSA-N",{"$nulls":30},0]
[675,112.05243,"C6H8O2","[FA (6:1)] 5-hexynoic acid",null,7.5876999907496705,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030500",{"$nulls":5},"VPFMEXRVUOPYRG-UHFFFAOYSA-N","C#CCCCC(=O)O",0.92,0.88,{"v":0,"d":"0.00"},{"v":0.9999651251873845,"d":"1.00"},3,0,0,0.009,112.0524295,1,2,{"$nulls":7},{"v":4.542527029,"d":"4.54"},{"$nulls":7},-0.081,-1.853,{"v":-2.56,"d":"-2.560"},0]
[676,112.05243,"C6H8O2","[FA (6:1/2:0)] 2-hexenedial",null,5.972356973395691,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000009",{"$nulls":5},"LNRGVCBUONGIKW-HNQUOIGGSA-N","C(CC=O)/C=C/C=O",0.17,0.17,{"v":5.5778031135012116E-14,"d":"0.00"},{"v":5.6190387355415409E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.0524295,0,2,null,-4.254194196,{"v":-7.073835682,"d":"-7.07"},{"$nulls":4},{"v":15.25033773,"d":"15.25"},{"$nulls":7},0.171,0.171,0.171,0]
[677,112.05243,"C6H8O2","[FA (6:1/2:0)] 3-hexenedial",null,6.120888414026382,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000010",{"$nulls":5},"ZDJQEPWXARFGAE-OWOJBTEDSA-N","C(/C=C/CC=O)C=O",-0.19,-0.19,{"v":2.300965579474654e-16,"d":"0.00"},{"v":1.7070198160140943E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.0524295,0,2,null,-6.734993988,-7.337083495,{"$nulls":4},15.76813326,18.83530931,{"$nulls":6},-0.188,-0.188,-0.188,0]
[678,112.05243,"C6H8O2","[FA hydroxy(6:2)] 6-hydroxy-2,4-hexadienal",null,6.6069802860651645,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000017",{"$nulls":5},"PCYZGEHNECVSCF-ZPUQHVIOSA-N","C(/C=C/C=C/C=O)O",0.01,0.01,{"v":5.416508953795821e-12,"d":"0.00"},{"v":6.2203604727540936E-8,"d":"0.00"},3,0,0,0.009,112.0524295,1,2,null,-2.271214933,{"v":-4.213295498,"d":"-4.21"},{"$nulls":4},{"v":16.20618442,"d":"16.21"},{"$nulls":7},0.007,0.007,0.007,0]
[679,112.05243,"C6H8O2","Arene diol",null,8.124239218737292,null,null,"KEGG_HMDB",null,null,"C01666",null,"HMDB01164",{"$nulls":5},"O[C@@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[680,112.05243,"C6H8O2","1,4-Cyclohexanedione",null,6.905532985355802,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Carbazole degradation","map00629+C08063","C08063",{"$nulls":3},"637-88-7",535,null,"DCZFGQYXRKMVFG-UHFFFAOYSA-N","O=C1CCC(=O)CC1",0.31,0.31,{"v":9.938544662211671e-17,"d":"0.00"},{"v":6.3095734049912264E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.1,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.309,0]
[681,112.05243,"C6H8O2","Parasorbic acid",null,6.435525817402506,null,null,"KEGG",null,null,"C08502",{"$nulls":3},"10048-32-5",null,null,"DYNKRGCMLGUEMN-YFKPBYRVSA-N","C[C@H]1CC=CC(=O)O1",1.24,1.24,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":3.1622776501683797E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,1,null,-6.8,{"$nulls":5},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.242,0]
[682,112.05243,"C6H8O2","cis-benzene dihydrodiol",null,8.124239218737292,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01164","CPD-8825",{"$nulls":3},"YDRSQRPHLBEPTP-LWOQYNTDSA-N","OC1C=CC=CC1O",-0.28,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[683,112.08882,"C7H12O","[FA (7:1)] 2-heptenal",null,5.295924660838599,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000019",{"$nulls":3},546195,null,"NDFKTBCGKNOHPJ-AATRIKPKSA-N","CCCC/C=C/C=O",2.09,2.09,{"v":6.255758979899248e-14,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-4.203719992,{"$nulls":13},2.095,2.095,2.095,0]
[684,112.08882,"C7H12O","[FA (7:1)] 3-heptenal",null,5.4085365732295205,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000020",{"$nulls":5},"ORAQCSKNITWHDW-SNAWJCMRSA-N","CCC/C=C/CC=O",1.73,1.73,{"v":9.2040761044251e-17,"d":"0.00"},{"v":6.90360953680628e-08,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-7.036019799,{"$nulls":5},16.16092375,{"$nulls":7},1.735,1.735,1.735,0]
[685,112.08882,"C7H12O","[FA (7:1)] 4-heptenal",null,5.40853654114075,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000021",{"$nulls":5},"VVGOCOMZRGWHPI-ONEGZZNKSA-N","CC/C=C/CCC=O",1.73,1.73,{"v":1.1188055240152297E-16,"d":"0.00"},{"v":1.8990802512588013E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.951245398,{"$nulls":5},15.7214566,{"$nulls":7},1.735,1.735,1.735,0]
[686,112.08882,"C7H12O","[FA (7:1)] 5-heptenal",null,5.408536454064156,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000022",{"$nulls":5},"UDOAKURRCZMWOJ-NSCUHMNNSA-N","C/C=C/CCCC=O",1.73,1.73,{"v":1.1361895772719561E-16,"d":"0.00"},{"v":5.1790800663462385E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.944549199,{"$nulls":5},15.28574715,{"$nulls":7},1.735,1.735,1.735,0]
[687,112.08882,"C7H12O","[FA (7:1)] 6-heptenal",null,5.2265817817506415,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000023",{"$nulls":5},"IOXPXHVBWFDRGS-UHFFFAOYSA-N","C=CCCCCC=O",1.79,1.79,{"v":1.1368157345856043E-16,"d":"0.00"},{"v":3.0953639163047139E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.944309924,{"$nulls":5},15.50928815,{"$nulls":7},1.793,1.793,1.793,0]
[688,112.08882,"C7H12O","1-methylcyclohexene oxide",null,6.250083197813341,null,null,"Metacyc",{"$nulls":5},"CPD-10094",{"$nulls":3},"FIEKVYPYFQSFTP-UHFFFAOYSA-N","CC12CCCCC1O2",1.17,1.65,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.09,0,1,null,-4.2,{"$nulls":13},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.648,0]
[689,112.89608,"Cd","Cd2+",null,9.091490020291095,null,null,"KEGG_Metacyc_HMDB",null,null,"C01413",null,"HMDB03638","CD+2",null,48775,null,"WLZRMCYVCSSEQC-UHFFFAOYSA-N","[Cd++]",-0.07,-0.07,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},113.9,0,0,1,{"$nulls":14},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},0,null,"Cadmium"]
[690,112.93671,"HO3S2","Thiosulfate",null,6.989060807315724,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00270+C00320","C00320",null,"HMDB00257","S2O3",null,33541,5260,"DHCDFWKWKRSZHF-UHFFFAOYSA-M","OS([O-])(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":1.003965485145344,"d":"1.00"},0,0,0,0.009,112.94,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,null,"Hyposulfite","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[691,112.9878,"H4NO4P","O-Phosphorylhydroxylamine",null,13.22465567393286,null,null,"KEGG",null,null,"C03629",{"$nulls":4},7698,null,"JZTPOMIFAFKKSK-UHFFFAOYSA-N","NOP(O)(O)=O",-2.51,-2.58,{"v":1.2589095630617653E-5,"d":"0.00"},{"v":1.9974944063327142,"d":"2.00"},1,0,1,0.027,112.99,3,4,null,4.1,{"$nulls":6},{"v":6.4,"d":"6.40"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-4.26,"d":"-4.260"},-5.573,0]
[692,113.01129,"C4H3NO3","Nitrofuran",null,7.25282900565141,null,null,"KEGG",null,null,"C14414",{"$nulls":3},"609-39-2",34890,null,"FUBFWTUFPGFHOJ-UHFFFAOYSA-N","[O-][N+](=O)c1ccco1",1.14,1.14,{"v":1.000000000000003,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},113.01,0,2,1,-5.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0,null,"AI3-23606"]
[693,113.02253,"C3H3N3O2","Azomycin",null,7.754664846866071,null,null,"KEGG",null,null,"C14531",{"$nulls":3},"527-73-1",null,null,"YZEUHQHUFTYLPH-UHFFFAOYSA-N","[O-][N+](=O)c1nccn1",0.34,0.34,{"v":1.0000000000001,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},112.01,0,4,1,-4,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.34,"d":"0.340"},{"v":0.34,"d":"0.340"},{"v":0.34,"d":"0.340"},0]
[694,113.04768,"C5H7NO2","(S)-1-Pyrroline-5-carboxylate",null,9.289312734710721,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Arginine and proline metabolism","map00250+C03912","C03912",null,"HMDB01301","L-DELTA1-PYRROLINE_5-CARBOXYLATE","2906-39-0",371,6145,"DWAKNKKXGALPNW-BYPYZUCNSA-N","OC(=O)[C@@H]1CCC=N1",-2.31,-2.31,{"v":0.001257342511355292,"d":"0.00"},{"v":0.9999999369168587,"d":"1.00"},1,0,0,0.009,113.05,1,3,null,6.1,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-2.4,"d":"-2.400"},{"v":-3.41,"d":"-3.410"},-3.744,0,null,"L-1-Pyrroline-5-carboxylate_1-Pyrroline-5-carboxylate","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme"]
[695,113.04768,"C5H7NO2","1-Pyrroline-2-carboxylate",null,8.6527405388848,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism","map00330+C03564","C03564",null,"HMDB06875","1-PYROLINE-2-CARBOXYLATE",null,683,null,"RHTAIKJZSXNELN-UHFFFAOYSA-N","OC(=O)C1=NCCC1",0.53,0.38,{"v":5.0118720850840946E-8,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},1,0,0,0.009,113.05,1,3,null,1.7,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.05,"d":"-1.050"},{"v":-2.67,"d":"-2.670"},-2.988,0,null,"1-Pyrroline-2-carboxylic acid_delta1-Pyrroline 2-carboxylate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[696,113.04768,"C5H7NO2","3,4-Dihydro-2H-Pyrrole-2-carboxylate",null,9.289312734710721,null,null,"KEGG_Metacyc",null,null,"C04322",null,null,"CPD-478",null,1372,null,"DWAKNKKXGALPNW-UHFFFAOYSA-N","OC(=O)C1CCC=N1",-2.31,-2.31,{"v":0.001257342511355292,"d":"0.00"},{"v":0.9999999369168587,"d":"1.00"},1,0,0,0.009,113.05,1,3,null,6.1,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-2.4,"d":"-2.400"},{"v":-3.41,"d":"-3.410"},-3.744,0]
[697,113.04768,"C5H7NO2","Glutarimide",null,7.861110732437712,null,null,"KEGG_Metacyc",null,null,"C07275",null,null,"GLUTARIMIDE","1121-89-7",5435,null,"KNCYXPMJDCCGSJ-UHFFFAOYSA-N","O=C1CCCC(=O)N1",-0.55,-0.55,{"v":2.5118864315095815E-16,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},0,0,0,0.009,113.05,1,2,null,-6.6,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},0,null,"Piperidine-2,6-dione_2,6-Diketopiperidine"]
[698,113.04768,"C5H7NO2","3,4-dehydroproline",null,11.948513197168324,null,null,"Metacyc",{"$nulls":5},"CPD0-1103",{"$nulls":3},"OMGHIGVFLOPEHJ-UHFFFAOYSA-N","OC(=O)C1NCC=C1",-2.57,-2.76,{"v":0.9804376961274205,"d":"0.98"},{"v":0.9999999369042696,"d":"1.00"},1,0,0,0.018,113.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-2.76,"d":"-2.760"},-2.764,0]
[699,113.04768,"C5H7NO2","2-amino-2,4-penta-dienoate",null,9.312380750477638,null,null,"Metacyc",{"$nulls":5},"CPD-11172",{"$nulls":4},"NC(=CC=C)C(O)=O",-2.76,-2.56,{"v":0.1368068886032098,"d":"0.14"},{"v":0.999999000001,"d":"1.00"},2,0,0,0.018,113.05,2,3,null,8.2,{"$nulls":5},{"v":3,"d":"3.00"},{"$nulls":7},{"v":-2.47,"d":"-2.470"},{"v":-2.54,"d":"-2.540"},-3.202,0]
[700,113.05891,"C4H7N3O","Creatinine",{"v":9.22,"d":"9.22000"},10.248511737545854,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C00791","C00791",null,"HMDB00562","CREATININE","60-27-5",3910,8,"DDRJAANPRJIHGJ-UHFFFAOYSA-N","CN1CC(=O)N=C1N",-1.46,-1.61,{"v":1.2589437795261182E-6,"d":"0.00"},{"v":0.9996020512556951,"d":"1.00"},0,0,0,0.009,113.06,1,4,null,3.1,{"v":-1.7,"d":"-1.70"},{"$nulls":4},{"v":5.6,"d":"5.60"},{"$nulls":7},{"v":-1.73,"d":"-1.730"},{"v":-3.26,"d":"-3.260"},{"v":-4.22,"d":"-4.220"},0,null,"1-Methylglycocyamidine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[701,113.08406,"C6H11NO","epsilon-Caprolactam",null,7.31470040940543,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C06593","C06593",null,null,"CPD-883","105-60-2",10555,null,"JBKVHLHDHHXQEQ-UHFFFAOYSA-N","O=C1CCCCCN1",0.31,0.31,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},0,0,0,0.009,113.08,1,1,null,-0.5,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.309,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[702,113.90978,"CCl2S","thiophosgene",null,6.012021948275857,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III",{"$nulls":4},"CPD-8213",null,29366,null,"ZWZVWGITAAIFPS-UHFFFAOYSA-N","ClC(Cl)=S",2.11,2.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},113.91,0,0,{"$nulls":15},{"v":2.21,"d":"2.210"},{"v":2.21,"d":"2.210"},2.207,0]
[703,113.94454,"H2O3S2","H2S2O3",null,7.944862059183269,null,null,"KEGG_Metacyc","sulfur disproportionation II (aerobic) __ superpathway of sulfur oxidation (Acidianus ambivalens) __ superpathway of tetrathionate reduction (Salmonella typhimurium) __ tetrathionate reduction I (to thiosulfate) __ sulfate reduction IV (dissimilatory)",null,"C05529",null,null,"S2O3",null,5587,null,"DHCDFWKWKRSZHF-UHFFFAOYSA-N","OS(O)(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":3.965485145343884E-3,"d":"0.00"},0,0,0,0.018,113.94,2,3,{"$nulls":7},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[704,113.95405,"H3O3PS","thiophosphate",null,11.418382644062241,null,null,"Metacyc",{"$nulls":5},"CPD-3734",{"$nulls":3},"RYYWUUFWQRZTIU-UHFFFAOYSA-K","OP(O)(O)=S",-0.9,-1.23,{"v":0,"d":"0.00"},{"v":2.0464691273342686,"d":"2.05"},0,0,0,0.026,113.95,3,3,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":6.1,"d":"6.10"},{"v":10.3,"d":"10.30"},{"$nulls":5},{"v":-2.52,"d":"-2.520"},{"v":-3.75,"d":"-3.750"},-4.781,0]
[705,113.99531,"C4H2O4","Acetylenedicarboxylate",null,11.908105299625642,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Pyruvate metabolism","map00620+C03248","C03248",null,null,"CPD-1831","142-45-0",2420,null,"YTIVTFGABIZHHX-UHFFFAOYSA-N","OC(=O)C#CC(O)=O",0.21,-3.28,{"v":0,"d":"0.00"},{"v":1.999999736222166,"d":"2.00"},2,0,0,0.018,114,2,4,{"$nulls":7},{"v":1.1,"d":"1.10"},{"v":2.4,"d":"2.40"},{"$nulls":6},{"v":-6.25,"d":"-6.250"},{"v":-6.84,"d":"-6.840"},-6.848,0,null,"Acetylenedicarboxylic acid_2-Butynedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[706,114.00654,"C3H2N2O3","parabanate",null,9.605788706836506,null,null,"Metacyc",{"$nulls":5},"CPD-3685","120-89-8",null,null,"ZFLIKDUSUDBGCD-UHFFFAOYSA-N","O=C1NC(=O)C(=O)N1",-1.21,-1.2,{"v":0,"d":"0.00"},{"v":0.9925541434822456,"d":"0.99"},0,0,0,0.018,114.01,2,3,{"$nulls":7},{"v":7.1,"d":"7.10"},{"v":11.3,"d":"11.30"},{"$nulls":6},{"v":-1.22,"d":"-1.220"},{"v":-1.68,"d":"-1.680"},-2.836,0]
[707,114.02517,"C4H6N2S","methimazole",null,7.052647938115255,null,null,"KEGG_Metacyc",null,null,"D00401",null,null,"CPD-11282",null,50673,null,"PMRYVIKBURPHAH-UHFFFAOYSA-N","CN1C=CNC1=S",2.17,0.75,{"v":9.99999999999e-13,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,114.03,1,0,null,-3,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.73,"d":"0.730"},0]
[708,114.03169,"C5H6O3","2-Hydroxy-2,4-pentadienoate",null,8.794477988268326,"Central","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__1,4-Dichlorobenzene degradation__Fluorene degradation__Carbazole degradation__Ethylbenzene degradation__Styrene degradation","map00360+C00596","C00596",null,null,"OXOPENTENOATE","159694-16-3",1113,null,"VHTQQDXPNUTMNB-ONEGZZNKSA-N","OC(=O)C(\\O)=C/C=C",0.54,0.39,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":1.0006226162690879,"d":"1.00"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0,null,"cis-2-Hydroxypenta-2,4-dienoate_Oxopent-4-enoate_2-Oxopent-4-enoate_2-Hydroxypenta-2,4-dienoate","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[709,114.03169,"C5H6O3","[FA oxo(5:0)] 3-oxo-4-pentenoic acid",null,7.71450759449521,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060166",{"$nulls":5},"KSSFGJUSMXZBDD-UHFFFAOYSA-N","C=CC(=O)CC(=O)O",0.75,0.66,{"v":1.0545262209351698E-14,"d":"0.00"},{"v":0.9999876816326133,"d":"1.00"},3,0,0,0.009,114.0316941,1,3,null,-4.976942617,{"$nulls":5},4.105866154,15.35465163,{"$nulls":6},-0.653,{"v":-2.34,"d":"-2.340"},-2.756,0]
[710,114.03169,"C5H6O3","cis-Acetylacrylate",null,8.432628554935,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,4-Dichlorobenzene degradation","map00627+C07091","C07091",{"$nulls":6},"XGTKSWVCNVUVHG-IHWYPQMZSA-N","CC(=O)\\C=C/C(O)=O",0.29,-0.17,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0.9999984151219087,"d":"1.00"},2,0,0,0.009,114.03,1,3,null,-6.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-1.96,"d":"-1.960"},{"v":-3.15,"d":"-3.150"},-3.238,0]
[711,114.03169,"C5H6O3","norfuraneol",null,9.803961385556175,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10204",{"$nulls":3},"DLVYTANECMRFGX-UHFFFAOYSA-M","CC1=C(O)C(=O)CO1",-1.02,-0.38,{"v":1.2645682414749032E-14,"d":"0.00"},{"v":1.073524464363946,"d":"1.07"},0,0,0,0.009,114.03,1,3,null,-4.9,{"v":-7.3,"d":"-7.30"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":4.8,"d":"4.80"},{"v":10.1,"d":"10.10"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-2.92,"d":"-2.920"},-3.833,0]
[712,114.03169,"C5H6O3","cis-2-hydroxypenta-2,4-dienoate",null,8.794477988268326,null,null,"Metacyc",{"$nulls":5},"CPD-6761",{"$nulls":4},"OC(=O)C(O)=CC=C",0.22,0.39,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":1.0006226162690879,"d":"1.00"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0]
[713,114.03169,"C5H6O3","L-erythro-ascorbate",null,8.704118363190174,null,null,"Metacyc",{"$nulls":5},"L-ERYTHRO-ASCORBATE",{"$nulls":3},"AWNLUIGMHSSXHB-UHFFFAOYSA-N","OCC1OC(=O)C=C1",0.26,-0.1,{"v":1.0001584893182462E-12,"d":"0.00"},{"v":0.9993744523588777,"d":"1.00"},1,0,0,0.009,114.03,1,2,null,-3,{"v":-6.8,"d":"-6.80"},{"$nulls":4},{"v":5.8,"d":"5.80"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-0.28,"d":"-0.280"},{"v":-1.72,"d":"-1.720"},-3.052,0]
[714,114.04293,"C4H6N2O2","5,6-Dihydrouracil",null,8.810108151983657,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240+C00429","C00429",null,"HMDB00076","DI-H-URACIL","504-07-4",1999,285,"OIVLITBTBDPEFK-UHFFFAOYSA-N","O=C1CCNC(=O)N1",-1.21,-1.21,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0.44268837623770735,"d":"0.44"},0,0,0,0.018,114.04,2,2,null,-7.6,{"$nulls":5},{"v":9.1,"d":"9.10"},{"v":17,"d":"17.00"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.22,"d":"-1.220"},-1.469,0,null,"2,4(1H,3H)-Pyrimidinedione, dihydro-Dihydrouracile_Dihydrouracil_5,6-Dihydro-2,4-dihydroxypyrimidine_Hydrouracil","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[715,114.04293,"C4H6N2O2","N-Methylhydantoin",null,8.309542456083037,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C02565","C02565",null,"HMDB03646","N-METHYLHYDANTOIN",null,7318,null,"RHYBFKMFHLPQPH-UHFFFAOYSA-N","CN1CC(=O)NC1=O",-1.23,-1.23,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":0.111815928267411,"d":"0.11"},0,0,0,0.009,114.04,1,2,null,-8.5,{"$nulls":5},{"v":9.9,"d":"9.90"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.273,0,null,"N-Methylimidazolidine-2,4-dione","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[716,114.04293,"C4H6N2O2","3-Cyano-L-alanine",null,10.336283205698926,"Central","Amino Acid Metabolism","KEGG_Metacyc","Cyanoamino acid metabolism","map00460+C02512","C02512",null,null,"CPD-603","6232-19-5",1477,3241,"BXRLWGXPSRYJDZ-VKHMYHEASA-N","N[C@@H](CC#N)C(O)=O",-3.55,-3.55,{"v":0.015601662241829607,"d":"0.02"},{"v":0.9999999748811363,"d":"1.00"},2,0,0,0.018,114.04,2,4,null,7.2,{"$nulls":5},{"v":1.4,"d":"1.40"},{"$nulls":7},{"v":-3.56,"d":"-3.560"},{"v":-3.9,"d":"-3.900"},-4.608,0,null,"L-3-Cyanoalanine_L-beta-Cyanoalanine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[717,114.04293,"C4H6N2O2","2,5-Dioxopiperazine",null,9.790592043049426,null,null,"KEGG_Metacyc",null,null,"C02777",null,null,"DIOXOPIPERAZINE","106-57-0",939,null,"BXRNXXXXHLBUKK-UHFFFAOYSA-N","O=C1CNC(=O)CN1",-2.21,-2.21,{"v":1.6048458156107746E-14,"d":"0.00"},{"v":7.5680849258104345E-5,"d":"0.00"},0,0,0,0.018,114.04,2,2,null,-4.8,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"$nulls":6},{"v":-2.21,"d":"-2.210"},{"v":-2.21,"d":"-2.210"},-2.211,0,null,"Diketopiperazine_2,5-Diazacyclohexane-1,4-dione_2,5-Piperazinedione_Glycine anhydride"]
[718,114.04293,"C4H6N2O2","Muscimol",null,9.982760082291477,null,null,"KEGG",null,null,"C08311",{"$nulls":3},"2763-96-4",null,null,"ZJQHPWUVQPJPQT-UHFFFAOYSA-N","NCC1=CC(=O)NO1",-2.55,-4.24,{"v":0.5000000000000012,"d":"0.50"},{"v":0.9992063022218307,"d":"1.00"},1,1,0,0.018,114.04,2,3,null,9,{"v":-5.9,"d":"-5.90"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":5.9,"d":"5.90"},{"$nulls":7},{"v":-3.03,"d":"-3.030"},{"v":-2.52,"d":"-2.520"},-2.363,0]
[719,114.04293,"C4H6N2O2","L-5-methylhydantoin",null,8.56338170441287,null,null,"Metacyc",{"$nulls":5},"L-5-METHYLHYDANTOIN",{"$nulls":3},"VMAQYKGITHDWKL-REOHCLBHSA-N","CC1NC(=O)NC1=O",-0.81,-0.88,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":0.7152535704956662,"d":"0.72"},0,0,0,0.018,114.04,2,2,null,-8.5,{"$nulls":5},{"v":8.6,"d":"8.60"},{"v":15.1,"d":"15.10"},{"v":16.6,"d":"16.60"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-0.91,"d":"-0.910"},-1.385,0]
[720,114.05032,"C6H10S","Diallyl sulfide",null,5.1821269845678115,null,null,"KEGG",null,null,"C08370",{"$nulls":3},"592-88-1",null,null,"UBJVUCKUDDKUJF-UHFFFAOYSA-N","C=CCSCC=C",2.48,2.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.05,0,0,{"$nulls":15},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},2.479,0,null,"Allyl sulfide"]
[721,114.06808,"C6H10O2","6-Hexanolide",null,6.532433269821667,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C01880","C01880",null,null,"CPD-101","502-44-3",2186,null,"PAPBSGBWRJIAAV-UHFFFAOYSA-N","O=C1CCCCCO1",1.04,1.04,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.039,0,null,"1-Oxa-2-oxocycloheptane_epsilon-Caprolactone_2-Oxepanone_hexano-6-lactone"]
[722,114.06808,"C6H10O2","2-Hydroxycyclohexan-1-one",null,7.134507070554438,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C01147","C01147",null,null,"2-HYDROXYCYCLOHEXAN-1-ONE","533-60-8",1152,null,"ODZTXUXIYGJLMC-UHFFFAOYSA-N","OC1CCCCC1=O",0.62,0.62,{"v":3.162403552708559e-13,"d":"0.00"},{"v":3.9809258117791617E-5,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.9,{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.617,0]
[723,114.06808,"C6H10O2","3-Hydroxycyclohexanone",null,7.345923634016441,null,null,"KEGG_Metacyc",null,null,"C03228",null,null,"3-HYDROXYCYCLOHEXANONE",null,1542,null,"TWEVQGUWCLBRMJ-UHFFFAOYSA-N","OC1CCCC(=O)C1",0.26,0.26,{"v":1.5849330031756545E-12,"d":"0.00"},{"v":7.94958561111521e-07,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-2.8,-7.4,{"$nulls":4},15.1,18.2,{"$nulls":6},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.257,0]
[724,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-3-pentenoic acid",null,7.681478839124576,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020031",{"$nulls":5},"CQJHAULYLJXJNL-UHFFFAOYSA-N","CC(=CCC(=O)O)C",1.25,1.23,{"v":0,"d":"0.00"},{"v":0.999915378878863,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.927515527,{"$nulls":7},0.573,{"v":-1.19,"d":"-1.190"},-2.172,0]
[725,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-4-pentenoic acid",null,7.305101085014723,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020098",{"$nulls":5},"HVHBTFZQLHOFHA-UHFFFAOYSA-N","CC(=C)CCC(=O)O",1.31,1.29,{"v":0,"d":"0.00"},{"v":0.9999041627868386,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},{"v":4.9815758,"d":"4.98"},{"$nulls":7},0.673,-1.082,-2.102,0]
[726,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,2-dimethyl-3-butenoic acid",null,7.39768033376863,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020099",{"$nulls":5},"SCFWAOWWAANBPY-UHFFFAOYSA-N","CC(C)(C=C)C(=O)O",1.72,{"v":1.7,"d":"1.70"},{"v":0,"d":"0.00"},{"v":0.9999311448798317,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.837966145,{"$nulls":7},{"v":0.97,"d":"0.970"},-0.802,-1.722,0]
[727,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-2E-pentenoic acid",null,7.394662689122069,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020112",{"$nulls":5},"QAOXMQCWUWZZNC-ONEGZZNKSA-N","CC(C)/C=C/C(=O)O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998667818337686,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.124621311,{"$nulls":7},1.123,-0.603,-1.717,0]
[728,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-4-pentenoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020113",{"$nulls":5},"QNPZXLANENFTFK-UHFFFAOYSA-N",{"$nulls":30},0]
[729,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-2Z-pentenoic acid",null,7.42280613686809,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020114",{"$nulls":5},"RSFQOQOSOMBPEJ-PLNGDYQASA-N","CC/C(=C\\C(=O)O)/C",1.61,{"v":1.6,"d":"1.60"},{"v":0,"d":"0.00"},{"v":0.9998696821744003,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.115060425,{"$nulls":7},1.073,-0.656,-1.763,0]
[730,114.06808,"C6H10O2","[FA Methyl(5:1)] 3-Methyl-3Z-Pentenoic Acid",null,7.6821300097122815,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020115",{"$nulls":5},"OGVROELYPSGUQB-HYXAFXHYSA-N","C/C=C(/C)\\CC(=O)O",1.25,1.23,{"v":0,"d":"0.00"},{"v":0.9999160757882929,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92392372,{"$nulls":7},{"v":0.57,"d":"0.570"},-1.193,-2.173,0]
[731,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,3-dimethyl-2-butenoic Acid",null,7.807962523281814,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020116",{"$nulls":5},"UAXOELSVPTZZQG-UHFFFAOYSA-N","CC(=C(C)C(=O)O)C",1.56,1.55,{"v":0,"d":"0.00"},{"v":0.9998864973810182,"d":"1.00"},1,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.055055179,{"$nulls":7},0.981,-0.761,{"v":-1.83,"d":"-1.830"},0]
[732,114.06808,"C6H10O2","[FA (6:1)] 2-hexenoic acid",null,6.993525598288169,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030008",{"$nulls":5},"NIONDZDPPYHYKY-SNAWJCMRSA-N","CCC/C=C/C(=O)O",1.81,{"v":1.8,"d":"1.80"},{"v":0,"d":"0.00"},{"v":0.9998664601265003,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.12566896,{"$nulls":7},1.282,-0.444,-1.559,0]
[733,114.06808,"C6H10O2","[FA (6:1)] 3-hexenoic acid",null,7.2276568836322514,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030009",null,null,"1577-18-0",49285,null,"XXHDAWYDNSXJQM-ONEGZZNKSA-N","CC/C=C/CC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},{"v":0.9999153543260311,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92764153,{"$nulls":7},0.774,-0.988,-1.971,0]
[734,114.06808,"C6H10O2","[FA (6:1)] 4-hexenoic acid",null,7.220057682343467,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030010",{"$nulls":3},38355,null,"NIDHFQDUBOVBKZ-NSCUHMNNSA-N","C/C=C/CCC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},{"v":0.9999041339534114,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.981706454,{"$nulls":7},0.816,-0.939,-1.958,0]
[735,114.06808,"C6H10O2","[FA (6:1)] 5-hexenoic acid",null,6.888857541376602,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030011",{"$nulls":5},"XUDOZULIAWNMIU-UHFFFAOYSA-N","C=CCCCC(=O)O",1.51,1.49,{"v":0,"d":"0.00"},{"v":0.9999032175762894,"d":"1.00"},4,0,0,0.009,114.0680796,1,2,{"$nulls":7},{"v":4.985838528,"d":"4.99"},{"$nulls":7},0.877,-0.877,{"v":-1.9,"d":"-1.900"},0]
[736,114.06808,"C6H10O2","[FA (6:0/2:0)] hexanedial",null,5.764745617328161,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000008",{"$nulls":5},"UMHJEEQLYBKSAN-UHFFFAOYSA-N","C(CCC=O)CC=O",0.17,0.17,{"v":2.8419972532115007E-16,"d":"0.00"},{"v":8.7672286171764256E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.0680796,0,2,null,-6.643280236,{"v":-7.245370844,"d":"-7.25"},{"$nulls":4},{"v":15.16813562,"d":"15.17"},{"v":15.70392349,"d":"15.70"},{"$nulls":6},0.173,0.173,0.173,0]
[737,114.06808,"C6H10O2","[FA hydroxy(6:1)] 4-hydroxy-2-hexenal",null,6.408910123092878,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000016",{"$nulls":5},"JYTUBIHWMKQZRB-ONEGZZNKSA-N","CCC(/C=C/C=O)O",0.42,0.42,{"v":1.3940537612607744E-12,"d":"0.00"},{"v":1.3628217877971567E-6,"d":"0.00"},3,0,0,0.009,114.0680796,1,2,null,-2.857603907,{"v":-5.21949679,"d":"-5.22"},{"$nulls":4},{"v":14.86556034,"d":"14.87"},{"$nulls":7},0.419,0.419,0.419,0]
[738,114.06808,"C6H10O2","3,4-hexanedione",null,5.565204713448586,null,null,"Metacyc",{"$nulls":5},"CPD-9078",{"$nulls":3},"KVFQMAZOBTXCAZ-UHFFFAOYSA-N","CCC(=O)C(=O)CC",2.11,1.8,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":3.1622775601683821E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.07,0,2,null,-8.5,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.797,0]
[739,114.06808,"C6H10O2","2,3-hexanedione",null,5.654887134698829,null,null,"Metacyc",{"$nulls":5},"CPD-9081",{"$nulls":3},"MWVFCEVNXHTDNF-UHFFFAOYSA-N","CCCC(=O)C(C)=O",1.88,1.54,{"v":3.981071705534985e-18,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.07,0,2,null,-8.4,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.541,0]
[740,114.06808,"C6H10O2","Delta-Hexanolactone",null,6.546025662217634,null,null,"HMDB",{"$nulls":4},"HMDB00453",{"$nulls":3},5442,"RZTOWFMDBDPERY-UHFFFAOYSA-N","CC1CCCC(=O)O1",1.01,1.01,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.011,0]
[741,114.06808,"C6H10O2","Gamma-Caprolactone",null,6.261442452680684,null,null,"HMDB",{"$nulls":4},"HMDB03843",{"$nulls":4},"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","CCC1CCC(=O)O1",1.09,1.09,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.089,0]
[742,114.07932,"C5H10N2O","L-proline amide",null,11.343845679864158,null,null,"Metacyc",{"$nulls":5},"CPD-11621",{"$nulls":4},"NC(=O)C1CCCN1",-1.01,-4.15,{"v":0.8631931113969161,"d":"0.86"},{"v":5.0118720850840841E-8,"d":"0.00"},1,0,0,0.018,114.08,2,2,null,9.8,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":-4.11,"d":"-4.110"},{"v":-3.26,"d":"-3.260"},-1.774,0]
[743,114.07932,"C5H10N2O","3-Amino-2-piperidone",null,9.392390421837652,null,null,"HMDB",{"$nulls":4},"HMDB00323",{"$nulls":3},5312,"YCCMTCQQDULIFE-UHFFFAOYSA-N","NC1CCCNC1=O",-1.11,-4.14,{"v":0.20076000891318133,"d":"0.20"},{"v":2.5118801219519865E-6,"d":"0.00"},0,0,0,0.018,114.08,2,2,null,8.4,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-3.8,"d":"-3.800"},{"v":-2.19,"d":"-2.190"},-1.218,0]
[744,114.10447,"C7H14O","Heptanal",null,5.138968783903524,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty aldehydes",null,"C14390","LMFA06000001",null,"CPD-7620","111-71-7",120941,null,"FXHGMKSSBGDXIY-UHFFFAOYSA-N","CCCCCCC=O",2.1,2.1,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":2.1,"d":"2.100"},{"v":2.1,"d":"2.100"},2.097,0,null,"n-Heptaldehyde"]
[745,114.10447,"C7H14O","Heptan-2-one",null,5.281955369001154,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Oxygenated hydrocarbons",null,"C08380","LMFA12000004","HMDB03671",null,"110-43-0",5672,36780,"CATSNJVOTSVZJV-UHFFFAOYSA-N","CCCCCC(C)=O",2.14,2.14,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.141,0,null,"2-Heptanone_Methyl n-amyl ketone"]
[746,114.10447,"C7H14O","2-methyl-cyclohexanol",null,6.587860706158782,null,null,"Metacyc",{"$nulls":5},"CPD-10085",{"$nulls":3},"NDVWOBYBJYUSMF-UHFFFAOYSA-N","CC1CCCCC1O",1.42,1.65,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9952623145707755E-10,"d":"0.00"},0,0,0,0.009,114.1,1,1,null,-1.2,{"$nulls":5},{"v":18.7,"d":"18.70"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.646,0]
[747,114.10447,"C7H14O","3-methyl-cyclohexanol",null,6.626495356213832,null,null,"Metacyc",{"$nulls":5},"CPD-10086",{"$nulls":3},"HTSABYAWKQAHBT-UHFFFAOYSA-N","CC1CCCC(O)C1",1.35,1.57,{"v":5.011872336021526e-11,"d":"0.00"},{"v":3.9810717039500924E-10,"d":"0.00"},0,0,0,0.009,114.1,1,1,null,-1.3,{"$nulls":5},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":1.57,"d":"1.570"},{"v":1.57,"d":"1.570"},1.568,0]
[748,114.10447,"C7H14O","4-Heptanone",null,5.206188587159651,null,null,"HMDB",{"$nulls":4},"HMDB04814",{"$nulls":3},7078,"HCFAJYNVAYBARA-UHFFFAOYSA-N","CCCC(=O)CCC",2.4,2.4,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.4,{"$nulls":13},{"v":2.4,"d":"2.400"},{"v":2.4,"d":"2.400"},2.396,0]
[749,114.10447,"C7H14O","Ethylisobutylketone",null,5.418005712954596,null,null,"HMDB",{"$nulls":4},"HMDB05841",{"$nulls":4},"DXVYLFHTJZWTRF-UHFFFAOYSA-N","CCC(=O)CC(C)C",2.24,2.24,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.4,{"$nulls":13},{"v":2.24,"d":"2.240"},{"v":2.24,"d":"2.240"},2.239,0]
[750,114.14085,"C8H18","Octane",null,4.66608940280106,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Hydrocarbons",null,"C01387","LMFA11000002","HMDB01485","CPD-148","111-65-9",7723,6270,"TVMXDCGIABBOFY-UHFFFAOYSA-N","CCCCCCCC",4.02,4.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.14,0,0,{"$nulls":15},{"v":4.02,"d":"4.020"},{"v":4.02,"d":"4.020"},{"v":4.02,"d":"4.020"},0,null,"n-Octane"]
[751,115.02694,"C4H5NO3","Maleamate",null,9.97447650837065,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C01596","C01596",null,null,"MALEAMATE","557-24-4",6652,null,"FSQQTNAZHBEJLS-UPHRSURJSA-N","NC(=O)\\C=C/C(O)=O",-0.85,-1.24,{"v":1.995262310987811E-9,"d":"0.00"},{"v":0.9999981047416561,"d":"1.00"},2,0,0,0.017,115.03,2,3,null,0.3,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.99,"d":"-2.990"},{"v":-4.27,"d":"-4.270"},-4.374,0,null,"Maleamic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[752,115.06333,"C5H9NO2","L-Proline",{"v":11.15,"d":"11.15000"},11.827156538977968,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Novobiocin biosynthesis","map00330+C00148","C00148",null,"HMDB00162","PRO","147-85-3",6286,29,"ONIBWKKTOPOVIA-BYPYZUCNSA-N","OC(=O)[C@@H]1CCCN1",-2.71,-2.71,{"v":0.995013121263312,"d":"1.00"},{"v":0.9999999205671828,"d":"1.00"},1,0,0,0.017,115.06,2,3,null,11.3,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-2.71,"d":"-2.710"},{"v":-2.71,"d":"-2.710"},-2.707,0,null,"2-Pyrrolidinecarboxylic acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[753,115.06333,"C5H9NO2","D-Proline",null,11.827156538977968,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C00763","C00763",null,"HMDB03411","D-PROLINE","344-25-2",4226,null,"ONIBWKKTOPOVIA-SCSAIBSYSA-N","OC(=O)[C@H]1CCCN1",-2.71,-2.71,{"v":0.995013121263312,"d":"1.00"},{"v":0.9999999205671828,"d":"1.00"},1,0,0,0.017,115.06,2,3,null,11.3,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-2.71,"d":"-2.710"},{"v":-2.71,"d":"-2.710"},-2.707,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[754,115.06333,"C5H9NO2","3-acetamidopropanal",null,7.290071985976338,null,null,"Metacyc_HMDB","spermine and spermidine degradation",{"$nulls":3},"HMDB12880","CPD-10687",null,30322,null,"ARJPPNFIEQKVBB-UHFFFAOYSA-N","CC(=O)NCCC=O",-1.47,-1.25,{"v":1.2589262059639115E-10,"d":"0.00"},{"v":1.0050018721850832E-5,"d":"0.00"},3,0,0,0.009,115.06,1,2,null,-0.9,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},0]
[755,115.06333,"C5H9NO2","nitrocyclopentane",null,7.094873891720298,null,null,"Metacyc",{"$nulls":5},"CPD-8148",{"$nulls":3},"CJSZWOGCKKDSJG-UHFFFAOYSA-N","[O-][N+](=O)C1CCCC1",1.48,1.37,{"v":1,"d":"1.00"},{"v":1.1118157697781168,"d":"1.11"},1,0,0,{"v":0,"d":"0.000"},115.06,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},1.324,0]
[756,115.09971,"C6H13NO","Trimethylaminoacetone",null,12.349758078693851,null,null,"Metacyc_HMDB","gamma-butyrobetaine degradation __ carnitine degradation II",{"$nulls":3},"HMDB12296","CPD-5621",{"$nulls":3},"LFWNPKYGVKNNAB-UHFFFAOYSA-N","CC(=O)C[N+](C)(C)C",-4.16,-4.16,{"v":1,"d":"1.00"},{"v":1.5848931899492246E-9,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},116.11,0,1,1,-8.5,{"$nulls":5},{"v":17.8,"d":"17.80"},{"$nulls":7},{"v":-4.17,"d":"-4.170"},{"v":-4.17,"d":"-4.170"},-4.165,0,{"$nulls":8},"Humancyc"]
[757,115.09971,"C6H13NO","hexanamide",null,5.927373051211505,null,null,"Metacyc",{"$nulls":5},"CPD-10099",{"$nulls":3},"ALBYIUDWACNRRB-UHFFFAOYSA-N","CCCCCC(N)=O",0.78,1,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":7.9432822841470548E-9,"d":"0.00"},4,0,0,0.009,115.1,1,1,null,-0.6,{"$nulls":5},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},1.004,0]
[758,116.01096,"C4H4O4","Fumarate",{"v":12.42,"d":"12.42000"},12.08065872928876,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Arginine and proline metabolism__Glutamate metabolism__Alanine and aspartate metabolism__Arginine and proline metabolism__Tyrosine metabolism__Phenylalanine metabolism","map00020+C00122","C00122",null,"HMDB00134","FUM","110-17-8",5190,3242,"VZCYOOQTPOCHFL-OWOJBTEDSA-N","OC(=O)\\C=C\\C(O)=O",-0.04,-0.34,{"v":0,"d":"0.00"},{"v":1.9999717194989661,"d":"2.00"},2,0,0,0.017,116.01,2,4,{"$nulls":7},{"v":3.5,"d":"3.50"},{"v":4.4,"d":"4.40"},{"$nulls":6},{"v":-3.11,"d":"-3.110"},{"v":-6.31,"d":"-6.310"},-7.063,0,null,"Fumaric acid_trans-Butenedioic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[759,116.01096,"C4H4O4","Maleic acid",{"v":10.83,"d":"10.83000"},11.41091949760775,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__Nicotinate and nicotinamide metabolism","map00650+C01384","C01384",null,"HMDB00176","MALEATE","110-16-7",6653,4198,"VZCYOOQTPOCHFL-UPHRSURJSA-N","OC(=O)\\C=C/C(O)=O",-0.04,-0.63,{"v":0,"d":"0.00"},{"v":1.9992053022228307,"d":"2.00"},2,0,0,0.017,116.01,2,4,{"$nulls":7},{"v":3,"d":"3.00"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-2.6,"d":"-2.600"},{"v":-5.01,"d":"-5.010"},-6.523,0,null,"Maleate_cis-Butenedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[760,116.01096,"C4H4O4","Formylpyruvate",null,8.688627113365373,null,null,"KEGG",null,null,"C02150",{"$nulls":6},"YEZSWHPLZBZVLH-UHFFFAOYSA-N","OC(=O)C(=O)CC=O",-0.2,-1.12,{"v":7.953282347242788e-17,"d":"0.00"},{"v":1.9264120457754144,"d":"1.93"},3,0,0,0.009,116.01,1,4,null,-7.1,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"v":7.9,"d":"7.90"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.83,"d":"-3.830"},-4.866,0]
[761,116.04082,"C4H8N2S","ADT",null,9.25317130703416,null,null,"KEGG_Metacyc",null,null,"D01584",null,null,"ADT",{"$nulls":4},"NC1=NCCCS1",0.61,-1.99,{"v":0.7597469266479578,"d":"0.76"},{"v":0,"d":"0.00"},0,0,0,0.009,116.04,1,2,null,9.5,{"$nulls":13},{"v":-1.98,"d":"-1.980"},{"v":-1.53,"d":"-1.530"},-0.211,0]
[762,116.04082,"C4H8N2S","allylthiourea",null,9.766726659726753,null,null,"Metacyc",{"$nulls":5},"ALLYLTHIOUREA",{"$nulls":3},"HTKFORQRBXIQHD-UHFFFAOYSA-N","NC(=S)NCC=C",0.42,0.4,{"v":1,"d":"1.00"},{"v":1.9974944073319199,"d":"2.00"},2,0,0,0.017,116.04,2,0,null,32.8,{"$nulls":5},{"v":-3.1,"d":"-3.10"},{"v":6.4,"d":"6.40"},{"$nulls":6},{"v":0.35,"d":"0.350"},{"v":-0.64,"d":"-0.640"},-2.174,0]
[763,116.04735,"C5H8O3","3-Methyl-2-oxobutanoic acid",null,7.7108478643786285,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis","map00280+C00141","C00141","LMFA01020274","HMDB00019","2-KETO-ISOVALERATE","759-05-07",1584,120,"QHKABHOOEWYVLI-UHFFFAOYSA-N","CC(C)C(=O)C(O)=O",1.31,0.94,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},2,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-2.1,"d":"-2.100"},-2.217,0,null,"3-Methyl-2-oxobutyric acid_3-Methyl-2-oxobutanoate_2-Oxo-3-methylbutanoate_2-Oxoisovalerate_2-Oxoisopentanoate_alpha-Ketovaline_2-Ketovaline_2-Keto-3-methylbutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[764,116.04735,"C5H8O3","5-Oxopentanoate",null,7.931256874334347,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation","map00310+C03273","C03273","LMFA01060161","HMDB12233","CPD-280",null,2115,null,"VBKPPDYGFUZOAJ-UHFFFAOYSA-N","OC(=O)CCCC=O",-0.11,-0.17,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0.9999808421025533,"d":"1.00"},4,0,0,0.009,116.05,1,3,null,-6.9,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-1.31,"d":"-1.310"},{"v":-3.06,"d":"-3.060"},-3.612,0,null,"Glutarate semialdehyde","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[765,116.04735,"C5H8O3","2-Oxopentanoic acid",null,7.43415678109711,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C06255","LMFA01060004","HMDB01865","CPD-3618","1821-02-9",1262,null,"KDVFRMMRZOCFLS-UHFFFAOYSA-N","CCCC(=O)C(O)=O",1.21,0.85,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.9,"d":"-0.900"},{"v":-2.2,"d":"-2.200"},-2.315,0,null,"2-Oxovalerate_2-Oxopentanoate_alpha-Ketovaleric acid"]
[766,116.04735,"C5H8O3","3-Oxopentanoic acid",null,7.748104793223765,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02233","LMFA01060005",null,"CPD-7705","10191-25-0",1648,null,"FHSUFDYFOHSYHI-UHFFFAOYSA-N","CCC(=O)CC(O)=O",0.7,0.62,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999849456468638,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-0.6,"d":"-0.600"},{"v":-2.32,"d":"-2.320"},-2.807,0,null,"3-Oxopentanoate"]
[767,116.04735,"C5H8O3","[FA oxo(5:0)] 4-oxo-pentanoic acid",null,8.280895820122247,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01060006","HMDB00720",null,"123-76-2",39149,2195,"JOOXCMJARBKPKM-UHFFFAOYSA-N","CC(=O)CCC(O)=O",-0.07,-0.13,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0.9999800478000684,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-7.3,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":19.6,"d":"19.60"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-3.02,"d":"-3.020"},-3.569,0]
[768,116.04735,"C5H8O3","2-Methylacetoaceticacid",null,8.230496007709279,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB03771","CPD-7707",null,19680,null,"GCXJINGJZAOJHR-UHFFFAOYSA-N","CC(C(C)=O)C(O)=O",0.54,0.46,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999843098085541,"d":"1.00"},2,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-0.8,"d":"-0.800"},{"v":-2.51,"d":"-2.510"},-2.967,0]
[769,116.04735,"C5H8O3","L-tetrahydro-2-furoic acid",null,8.90492592951345,null,null,"Metacyc",{"$nulls":5},"CPD0-1572",{"$nulls":4},"OC(=O)C1CCCO1",0.08,0.05,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0.9999936904663657,"d":"1.00"},1,0,0,0.009,116.05,1,3,null,-4.2,{"$nulls":5},{"v":3.8,"d":"3.80"},{"$nulls":7},{"v":-1.46,"d":"-1.460"},{"v":-3.03,"d":"-3.030"},-3.299,0]
[770,116.04735,"C5H8O3","ethylpyruvate",null,5.9333105525449845,null,null,"Metacyc",{"$nulls":5},"CPD0-2053",{"$nulls":4},"CCOC(=O)C(C)=O",1.38,0.8,{"v":1.9952623149688827E-17,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},116.05,0,2,null,-7.7,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.8,"d":"0.800"},0.802,0]
[771,116.04735,"C5H8O3","Methylacetoacetic acid",null,6.099396573682732,null,null,"HMDB",{"$nulls":4},"HMDB00310",null,"105-45-3",null,5299,"WRQNANDWMGAFTP-UHFFFAOYSA-N","COC(=O)CC(C)=O",0.14,0.38,{"v":1.2632722087642403E-16,"d":"0.00"},{"v":0.04986385377897627,"d":"0.05"},3,0,0,{"v":0,"d":"0.0000"},116.12,0,2,null,-6.95,-7.85,{"$nulls":4},10.28,{"$nulls":7},0.378,0.377,0.355,0]
[772,116.05858,"C4H8N2O2","Diacetylhydrazine",null,8.703237162670202,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16622","C16622",{"$nulls":3},"3148-73-0",null,null,"ZLHNYIHIHQEHJQ-UHFFFAOYSA-N","CC(=O)NNC(=O)C",-1.62,-1.62,{"v":2.4131435475971588E-14,"d":"0.00"},{"v":0.08207023632715468,"d":"0.08"},1,0,0,0.017,116.0585775,2,2,null,-4.617416843,{"$nulls":5},10.0527378,12.14793191,{"$nulls":6},{"v":-1.62,"d":"-1.620"},-1.621,-1.652,0,null,"N,N'-Diacetylhydrazine",{"$nulls":6},"hsa","dme"]
[773,116.05858,"C4H8N2O2","formiminoalanine",null,11.862489958187542,null,null,"Metacyc",{"$nulls":5},"CPD-9013",{"$nulls":3},"PYVSCWXYQWXOMA-UHFFFAOYSA-N","CC(NC=N)C(O)=O",-1.83,-2.63,{"v":0.9875672647455576,"d":"0.99"},{"v":0.9999992056723962,"d":"1.00"},2,0,0,0.026,116.06,3,4,null,10.9,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"$nulls":7},{"v":-2.57,"d":"-2.570"},{"v":-2.56,"d":"-2.560"},-2.569,0]
[774,116.08373,"C6H12O2","Hexanoic acid",null,6.714545263258863,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","OxidationofVeryLongChainFattyAcids",null,"C01585","LMFA01010006","HMDB00535","HEXANOATE","142-62-1",5702,111,"FUZZWVXGSFPDMH-UHFFFAOYSA-N","CCCCCC(O)=O",1.81,1.8,{"v":0,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},4,0,0,0.009,116.08,1,2,{"$nulls":7},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.26,"d":"1.260"},{"v":-0.48,"d":"-0.480"},-1.567,0,null,"Hexanoate_Hexylic acid_n-Caproic acid"]
[775,116.08373,"C6H12O2","4-Hydroxyhexan-3-one",null,6.114469847862596,null,null,"KEGG_Metacyc",null,null,"C02948",null,null,"CPD-1132","4984-85-4",1866,null,"SKCYVGUCBRYGTE-UHFFFAOYSA-N","CCC(O)C(=O)CC",1.08,1.08,{"v":3.162403552708559e-13,"d":"0.00"},{"v":3.9809530332420853E-5,"d":"0.00"},3,0,0,0.009,116.08,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.4,{"$nulls":6},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0,null,"4-Hydroxy-3-hexanone_Propioin"]
[776,116.08373,"C6H12O2","trans-Cyclohexane-1,2-diol",null,7.784310234719197,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C03739","C03739",null,null,"TRANS-CYCLOHEXANE-12-DIOL","1460-57-7",10722,null,"PFURGBBHAOXLIO-PHDIDXHHSA-N","O[C@@H]1CCCC[C@H]1O",0.21,0.21,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.3090282613056406E-5,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,-3.1,{"$nulls":4},13.9,15.3,{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0,null,"trans-1,2-Cyclohexanediol"]
[777,116.08373,"C6H12O2","[FA methyl(5:0)] 4-methyl-pentanoic acid",null,7.086182410835423,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020076","HMDB00689",null,"646-07-1",null,4191,"FGKJLKRYENPLQH-UHFFFAOYSA-N","CC(C)CCC(O)=O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},3,0,0,0.009,116.08,1,2,{"$nulls":7},5.1,{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":-0.63,"d":"-0.630"},-1.725,0]
[778,116.08373,"C6H12O2","[FA methyl(5:0)] 2-methyl-pentanoic acid",null,6.95128774004467,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020074",{"$nulls":5},"OVBFMEVBMNZIBR-UHFFFAOYSA-N","CCCC(C)C(=O)O",1.91,{"v":1.9,"d":"1.90"},{"v":0,"d":"0.00"},{"v":0.9998889749857027,"d":"1.00"},3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.045469058,{"$nulls":7},1.324,-0.419,-1.482,0]
[779,116.08373,"C6H12O2","[FA methyl(5:0)] 3-methyl-pentanoic acid",null,7.086745610100274,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020075",{"$nulls":5},"IGIDLTISMCAULB-UHFFFAOYSA-N","CCC(C)CC(=O)O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998779734136264,"d":"1.00"},3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.086507461,{"$nulls":7},1.098,-0.637,-1.726,0]
[780,116.08373,"C6H12O2","[FA ethyl(4:0)] 2-ethyl-butanoic acid",null,6.951832716194527,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020077",{"$nulls":3},410868,null,"OXQGTIUCKGYOAA-UHFFFAOYSA-N","CCC(CC)C(=O)O",1.91,{"v":1.9,"d":"1.90"},{"v":0,"d":"0.00"},{"v":0.9998898842343878,"d":"1.00"},3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.041897328,{"$nulls":7},1.322,-0.422,-1.483,0]
[781,116.08373,"C6H12O2","[FA dimethyl(4:0)] 2,2-dimethyl-butanoic acid",null,7.195257595362399,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020078",null,null,"595-37-9",38649,null,"VUAXHMVRKOTJKP-UHFFFAOYSA-N","CCC(C)(C)C(=O)O",2.02,2.01,{"v":0,"d":"0.00"},{"v":0.9998998016568487,"d":"1.00"},2,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.000904058,{"$nulls":7},1.403,-0.349,-1.382,0]
[782,116.08373,"C6H12O2","[FA dimethyl(4:0)] 3,3-dimethyl-butanoic acid",null,7.490248756696622,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020079",null,null,"1070-83-3",38647,null,"MLMQPDHYNJCQAO-UHFFFAOYSA-N","CC(C)(C)CC(=O)O",1.51,{"v":1.5,"d":"1.50"},{"v":0,"d":"0.00"},{"v":0.9998789778771631,"d":"1.00"},2,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.082917329,{"$nulls":7},0.951,-0.784,-1.872,0]
[783,116.08373,"C6H12O2","[FA hydroxy(6:0)] 2-hydroxy-hexanal",null,6.017232050846241,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000012",{"$nulls":5},"BRZMRZVKWQWYPJ-UHFFFAOYSA-N","CCCCC(C=O)O",0.78,0.78,{"v":3.9903512098950875E-13,"d":"0.00"},{"v":2.3659134590071745E-5,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-3.399017465,{"v":-7.580623403,"d":"-7.58"},{"$nulls":4},{"v":13.62599087,"d":"13.63"},{"$nulls":7},0.781,0.781,0.781,0]
[784,116.08373,"C6H12O2","[FA hydroxy(6:0)] 4-hydroxy-hexanal",null,6.236254279999697,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000013",{"$nulls":5},"HAPLZPWSLJPZBM-UHFFFAOYSA-N","CCC(CCC=O)O",0.27,0.27,{"v":2.054801573985111E-12,"d":"0.00"},{"v":1.3694967149739924E-5,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-2.687254022,{"v":-6.946415481,"d":"-6.95"},{"$nulls":4},{"v":13.87097372,"d":"13.87"},{"v":15.62758443,"d":"15.63"},{"$nulls":6},0.266,0.266,0.266,0]
[785,116.08373,"C6H12O2","[FA hydroxy(6:0)] 5-hydroxy-hexanal",null,6.270884088500781,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000014",{"$nulls":5},"YRMUTQRWVGDUBW-UHFFFAOYSA-N","CC(CCCC=O)O",0.19,0.19,{"v":2.5587105325201975E-11,"d":"0.00"},{"v":6.2464275686382707E-7,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-1.591980767,{"v":-6.94559338,"d":"-6.95"},{"$nulls":4},{"v":15.20558054,"d":"15.21"},{"v":17.75907019,"d":"17.76"},{"$nulls":6},0.188,0.188,0.188,0]
[786,116.08373,"C6H12O2","[FA hydroxy(6:0)] 6-hydroxy-hexanal",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000015",{"$nulls":5},"FPFTWHJPEMPAGE-UHFFFAOYSA-N",{"$nulls":30},0]
[787,116.08373,"C6H12O2","Isoamyl formate",null,5.49027999345988,null,null,"KEGG",null,null,"C12293",{"$nulls":3},"110-45-2",31726,null,"XKYICAQFSCFURC-UHFFFAOYSA-N","CC(C)CCOC=O",1.48,1.48,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},116.08,0,1,null,-6.8,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.485,0]
[788,116.08373,"C6H12O2","Butyl acetate",null,5.5712539342133685,null,null,"KEGG",null,null,"C12304",{"$nulls":3},"123-86-4",31328,null,"DKPFZGUDAPQIHT-UHFFFAOYSA-N","CCCCOC(C)=O",1.25,1.25,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},116.08,0,1,null,-7,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.246,0]
[789,116.08373,"C6H12O2","cis-Cyclohexane-1,2-diol",null,7.784310234719197,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Caprolactam degradation","map00930+C12313","C12313",{"$nulls":4},32329,null,"PFURGBBHAOXLIO-OLQVQODUSA-N","O[C@H]1CCCC[C@H]1O",0.21,0.21,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.3090282613056406E-5,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0]
[790,116.09496,"C5H12N2O","5-Aminopentanamide",null,9.798806488062901,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","map00310+C00990","C00990",null,"HMDB12176","5-AMINOPENTANAMIDE",null,2036,null,"OTIAVLWNTIXJDO-UHFFFAOYSA-N","NCCCCC(N)=O",-0.98,-4.02,{"v":0.8881842304730717,"d":"0.89"},{"v":1.2589253959452396E-8,"d":"0.00"},4,0,0,0.017,116.09,2,2,null,9.9,{"v":-0.6,"d":"-0.60"},{"$nulls":4},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-4,"d":"-4.000"},{"v":-3.38,"d":"-3.380"},-1.937,0,null,null,"Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[791,116.12012,"C7H16O","heptanol",null,5.339965190253284,null,null,"Metacyc",{"$nulls":5},"CPD-9057",{"$nulls":3},"BBMCTIGTTCKYKF-UHFFFAOYSA-N","CCCCCCCO",1.83,2.14,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},5,0,0,0.009,116.12,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.139,0]
[792,116.13135,"C6H16N2","1,6-diaminohexane",null,12.915548682124344,null,null,"Metacyc",{"$nulls":5},"CPD-7992",{"$nulls":3},"NAQMVNRVTILPCV-UHFFFAOYSA-N","NCCCCCCN",-0.11,-6.02,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},5,0,0,0.017,116.13,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6,"d":"-6.000"},{"v":-5.16,"d":"-5.160"},-2.407,0]
[793,117.00621,"C3H3NO4","3-Nitroacrylate",null,10.536530203493301,null,null,"KEGG_Metacyc",null,null,"C02231",null,null,"3-NITROACRYLATE",null,1610,null,"MBNRADMGBBUWJK-OWOJBTEDSA-N","OC(=O)\\C=C\\[N+]([O-])=O",-0.05,-1.09,{"v":1,"d":"1.00"},{"v":1.999999683772334,"d":"2.00"},2,0,0,0.009,117.01,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.56,"d":"-3.560"},-3.579,0]
[794,117.02483,"C4H7NOS","Homocysteinethiolactone",null,7.791246834042012,null,null,"HMDB",{"$nulls":4},"HMDB02287",{"$nulls":3},6594,"KIWQWJKWBHZMDT-UHFFFAOYSA-N","NC1CCSC1=O",-0.25,-3.26,{"v":0.059350943102767735,"d":"0.06"},{"v":0,"d":"0.00"},0,0,0,0.009,117.02,1,2,null,7.8,{"v":-6.8,"d":"-6.80"},{"$nulls":12},{"v":-2.5,"d":"-2.500"},{"v":-0.81,"d":"-0.810"},-0.278,0]
[795,117.04259,"C4H7NO3","L-2-Amino-3-oxobutanoic acid",null,9.905687478554425,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism","map00260+C03508","C03508","LMFA01060172","HMDB06454","AMINO-OXOBUT",null,6156,35855,"SAUCHDKDCUROAO-VKHMYHEASA-N","CC(=O)[C@H](N)C(O)=O",-3.19,-3.19,{"v":0.015601662241829616,"d":"0.02"},{"v":1.0000630123208103,"d":"1.00"},2,0,0,0.017,117.04,2,4,null,7.2,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":13.2,"d":"13.20"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-3.53,"d":"-3.530"},{"v":-4.26,"d":"-4.260"},0,null,"L-2-Amino-3-oxobutanoate_L-2-Amino-acetoacetate_(S)-2-Amino-3-oxobutanoic acid","Central","Trypanocyc_TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[796,117.04259,"C4H7NO3","L-Aspartate 4-semialdehyde",null,10.541409263723425,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Lysine biosynthesis","map00260+C00441","C00441",null,"HMDB12249","L-ASPARTATE-SEMIALDEHYDE","15106-57-7",6194,null,"HOSWPDPVFBCLSY-VKHMYHEASA-N","N[C@@H](CC=O)C(O)=O",-3.78,-3.79,{"v":0.5,"d":"0.50"},{"v":1.0000049118472276,"d":"1.00"},3,0,0,0.017,117.04,2,4,null,9,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-3.78,"d":"-3.780"},{"v":-3.79,"d":"-3.790"},-4.055,0,null,"Aspartate beta-semialdehyde_L-Aspartic 4-semialdehyde","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[797,117.04259,"C4H7NO3","3-ketothreonine",null,9.905687478554425,null,null,"Metacyc",{"$nulls":5},"3-K-THR",{"$nulls":3},"SAUCHDKDCUROAO-UHFFFAOYSA-M","CC(=O)C(N)C(O)=O",-2.81,-3.19,{"v":0.015601662241829616,"d":"0.02"},{"v":1.0000630123208103,"d":"1.00"},2,0,0,0.017,117.04,2,4,null,7.2,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":13.2,"d":"13.20"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-3.53,"d":"-3.530"},{"v":-4.26,"d":"-4.260"},0]
[798,117.04259,"C4H7NO3","succinamate",null,9.785685344283,null,null,"Metacyc",{"$nulls":5},"CPD-8979","638-32-4",null,null,"JDVPQXZIJDEHAN-UHFFFAOYSA-M","NC(=O)CCC(O)=O",-1.24,-1.29,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":0.9999842307520772,"d":"1.00"},3,0,0,0.017,117.04,2,3,null,-1.6,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16.1,"d":"16.10"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-4.25,"d":"-4.250"},-4.713,0]
[799,117.04259,"C4H7NO3","Acetylglycine",null,10.45881153198511,null,null,"HMDB",{"$nulls":4},"HMDB00532",{"$nulls":3},5517,"OKJIRPAQVSHGFK-UHFFFAOYSA-N","CC(=O)NCC(O)=O",-1.33,-1.51,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":0.9999939416549457,"d":"1.00"},2,0,0,0.017,117.04,2,3,null,-1.6,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-4.6,"d":"-4.600"},-4.849,0]
[800,117.05383,"C3H7N3O2","Guanidinoacetate",null,13.919490483024354,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00581","C00581",null,"HMDB00128","GUANIDOACETIC_ACID","352-97-6",5560,9,"BPMFZUMJYQTVII-UHFFFAOYSA-N","NC(=N)NCC(O)=O",-3.36,-3.52,{"v":0.9993694405124545,"d":"1.00"},{"v":0.9999974881198781,"d":"1.00"},2,0,0,0.034,117.05,4,5,null,12.2,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-3.36,"d":"-3.360"},-3.361,0,null,"Guanidinoacetic acid_Glycocyamine_N-Amidinoglycine_Guanidoacetic acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[801,117.05785,"C8H7N","Indole",null,6.384414856455312,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Benzoxazinone biosynthesis","map00380+C00463","C00463",null,"HMDB00738","INDOLE","120-72-9",5900,286,"SIKJAQJRHWYJAI-UHFFFAOYSA-N","N1C=CC2=C1C=CC=C2",2.07,2.07,{"v":0,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},0,2,0,0.009,117.06,1,0,{"$nulls":7},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":2.07,"d":"2.070"},{"v":2.07,"d":"2.070"},2.072,0,null,"2,3-Benzopyrrole","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[802,117.05785,"C8H7N","Phenylacetonitrile",null,6.013889276911732,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C16074","C16074",null,null,"PHENYLACETONITRILE","140-29-4",25979,null,"SUSQOBVLVYHIEX-UHFFFAOYSA-N","N#CCC1=CC=CC=C1",1.52,1.67,{"v":0,"d":"0.00"},{"v":5.011847217534292E-6,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},117.06,0,1,{"$nulls":7},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},1.669,0,null,"Benzyl cyanide",null,"TBR",null,null,"lma","tcr","hsa","dme"]
[803,117.07898,"C5H11NO2","L-Valine",{"v":10.96,"d":"10.96000"},10.02518173654833,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Penicillin and cephalosporin biosynthesis__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00280+C00183","C00183",null,"HMDB00883","VAL","72-18-4",6321,35,"KZSNJWFQEVHDMF-BYPYZUCNSA-N","CC(C)[C@H](N)C(O)=O",-2.09,-2.14,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"2-Amino-3-methylbutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[804,117.07898,"C5H11NO2","Betaine",{"v":10.15,"d":"10.15000"},10.083470338552296,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00719","C00719",null,"HMDB00043","BETAINE","107-43-7",17750,287,"KWIUHFFTVRNATP-UHFFFAOYSA-N","C[N+](C)(C)CC([O-])=O",-4.49,-3.88,{"v":1,"d":"1.00"},{"v":1.9999998004738082,"d":"2.00"},2,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.86,"d":"-3.860"},{"v":-3.86,"d":"-3.860"},-3.861,0,null,"Trimethylaminoacetate_Glycine betaine_N,N,N-Trimethylglycine_Trimethylammonioacetate","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[805,117.07898,"C5H11NO2","5-Aminopentanoate",null,10.085593299504296,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation__Arginine and proline metabolism","map00310+C00431","C00431","LMFA01100040","HMDB03355","5-AMINOPENTANOATE","660-88-8",2037,6902,"JJMDCOVWQOJGCB-UHFFFAOYSA-N","NCCCCC(O)=O",-2.89,-3.18,{"v":0.9406490568972323,"d":"0.94"},{"v":0.9999498837883978,"d":"1.00"},4,0,0,0.017,117.08,2,3,null,10.2,{"$nulls":5},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-2.92,"d":"-2.920"},{"v":-2.89,"d":"-2.890"},-2.909,0,null,"5-Aminopentanoic acid_5-Aminovaleric acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[806,117.07898,"C5H11NO2","[FA amino(5:0)] 2S-amino-pentanoic acid",null,9.355464054278306,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Amino Fatty Acids",null,"C01826","LMFA01100041",null,"L-2-AMINOPENTANOIC-ACID","6600-40-4",6278,35949,"SNDPXSYFESPGGJ-BYPYZUCNSA-N","CCC[C@H](N)C(O)=O",-2.01,-2.06,{"v":0.7597469266479578,"d":"0.76"},{"v":0.9999994988130175,"d":"1.00"},3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"L-Norvaline_L-2-Aminovaleric acid_L-2-Aminopentanoic acid_(S)-2-Aminopentanoic acid","Central"]
[807,117.07898,"C5H11NO2","4-Methylaminobutyrate",null,10.17924928516174,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C15987","C15987",null,null,"CPD-124","1119-48-8",null,null,"AOKCDAVWJLOAHG-UHFFFAOYSA-N","CNCCCC(O)=O",-2.79,-3.36,{"v":0.975496632449664,"d":"0.98"},{"v":0.9999601908677748,"d":"1.00"},4,0,0,0.017,117.08,2,3,null,10.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"$nulls":7},{"v":-2.93,"d":"-2.930"},{"v":-2.9,"d":"-2.900"},-2.904,0,null,"gamma-N-methylaminobutyrate",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[808,117.07898,"C5H11NO2","D-Norvaline",null,9.355464054278306,null,null,"KEGG_Metacyc",null,null,"C01799",null,null,"CPD0-1950","2013-12-09",4217,null,"SNDPXSYFESPGGJ-SCSAIBSYSA-N","CCC[C@@H](N)C(O)=O",-2.01,-2.06,{"v":0.7597469266479578,"d":"0.76"},{"v":0.9999994988130175,"d":"1.00"},3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"D-2-Aminovaleric acid_D-2-Aminopentanoic acid"]
[809,117.07898,"C5H11NO2","D-Valine",null,10.02518173654833,null,null,"KEGG_Metacyc",null,null,"C06417",null,null,"CPD-3642","640-68-6",4261,null,"KZSNJWFQEVHDMF-SCSAIBSYSA-N","CC(C)[C@@H](N)C(O)=O",-2.09,-2.14,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"(R)-2-Amino-3-methylbutyric acid"]
[810,117.07898,"C5H11NO2","Amyl nitrite",null,5.277722354265406,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C07457",null,"HMDB01382",null,"110-46-3",2691,null,"OWFXIOWLTKNBAP-UHFFFAOYSA-N","CC(C)CCON=O",2.16,2.16,{"v":1.584893192435992e-11,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,null,-1.8,{"$nulls":13},{"v":2.16,"d":"2.160"},{"v":2.16,"d":"2.160"},2.155,0,null,"Isoamyl nitrite"]
[811,117.07898,"C5H11NO2","[FA amino(5:0)] 4R-aminopentanoic acid",null,10.507293060460704,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100021",{"$nulls":5},"ABSTXSZPGHDTAF-SCSAIBSYSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":0.965007099767993,"d":"0.97"},{"v":0.9999577541739486,"d":"1.00"},3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[812,117.07898,"C5H11NO2","[FA amino(5:0)] 4S-aminopentanoic acid",null,10.507293060460704,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100022",{"$nulls":5},"ABSTXSZPGHDTAF-BYPYZUCNSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":0.965007099767993,"d":"0.97"},{"v":0.9999577541739486,"d":"1.00"},3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[813,117.07898,"C5H11NO2","[FA amino(5:0)] 4-amino-pentanoic acid",null,10.507293060460704,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100023",{"$nulls":5},"ABSTXSZPGHDTAF-UHFFFAOYSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":0.965007099767993,"d":"0.97"},{"v":0.9999577541739486,"d":"1.00"},3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[814,117.07898,"C5H11NO2","2-Amino-2-methylbutanoate",null,10.109784923736086,null,null,"KEGG",null,null,"C03571",{"$nulls":6},"GCHPUFAZSONQIV-UHFFFAOYSA-N","CCC(C)(N)C(O)=O",-2.02,-2.07,{"v":0.8631931113967902,"d":"0.86"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.8,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.02,"d":"-2.020"},{"v":-2.02,"d":"-2.020"},-2.084,0]
[815,117.07898,"C5H11NO2","4-methylmorpholine N-Oxide",null,9.315006660640051,null,null,"Metacyc",{"$nulls":5},"CPD0-1961","7529-22-8",null,null,"LFTLOKWAGJYHHR-UHFFFAOYSA-N","C[N+]1([O-])CCOCC1",-0.79,-1.15,{"v":1.0000000794328172,"d":"1.00"},{"v":1.000000000398107,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,1.9,{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.153,0]
[816,117.07898,"C5H11NO2","N,N-dimethyl-&beta;-alanine",null,9.517318518521977,null,null,"Metacyc",{"$nulls":5},"CPD-6142",{"$nulls":4},"CN(C)CCC(O)=O",-2.79,-3.31,{"v":0.7152527510491987,"d":"0.72"},{"v":0.999992056780748,"d":"1.00"},3,0,0,0.009,117.08,1,3,null,9.4,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-2.96,"d":"-2.960"},{"v":-2.96,"d":"-2.960"},-3.057,0]
[817,117.07898,"C5H11NO2","1-nitropentane",null,6.086611530631883,null,null,"Metacyc",{"$nulls":5},"CPD-8140",{"$nulls":3},"BVALZCVRLDMXOQ-UHFFFAOYSA-N","CCCCC[N+]([O-])=O",1.89,1.79,{"v":1,"d":"1.00"},{"v":1.3868631798468574,"d":"1.39"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":1.79,"d":"1.790"},{"v":1.78,"d":"1.780"},1.557,0]
[818,117.07898,"C5H11NO2","N-Methyl-a-aminoisobutyricacid",null,10.682071552642242,null,null,"HMDB",{"$nulls":4},"HMDB02141",{"$nulls":3},6508,"DLAMVQGYEVKIRE-UHFFFAOYSA-N","CNC(C)(C)C(O)=O",-2.32,-2.34,{"v":0.9693465699682845,"d":"0.97"},{"v":0.9999998415107059,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,10.5,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.32,"d":"-2.320"},{"v":-2.32,"d":"-2.320"},-2.333,0]
[819,117.09021,"C4H11N3O","N-carbamoyldiaminopropane",null,11.971304105881998,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLDIAMINOPROPANE",{"$nulls":3},"MXURTTXZWPAHAH-UHFFFAOYSA-O","NCCCNC(N)=O",-1.8,-4.91,{"v":0.8631931114126391,"d":"0.86"},{"v":1.5848929412725076E-7,"d":"0.00"},3,0,0,0.026,117.09,3,2,null,9.8,{"v":-1.8,"d":"-1.80"},{"$nulls":4},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":-4.89,"d":"-4.890"},{"v":-4.16,"d":"-4.160"},-2.711,0]
[820,117.11536,"C6H15NO","2-Methylcholine",null,13.361462184784115,null,null,"KEGG_Metacyc",null,null,"C02224",null,null,"CPD-639",null,1202,null,"JPKKMFOXWKNEEN-UHFFFAOYSA-N","CC(O)C[N+](C)(C)C",-4.25,-4.25,{"v":1.0000000000005012,"d":"1.00"},{"v":1.5848680739948967E-5,"d":"0.00"},2,0,0,0.008,118.12,1,1,1,-3.3,{"$nulls":5},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-4.25,"d":"-4.250"},{"v":-4.25,"d":"-4.250"},-4.246,0]
[821,117.91438,"CHCl3","Chloroform",null,6.1726010568806595,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C13827",null,null,"CPD-843","67-66-3",34628,null,"HEDRZPFGACZZDS-UHFFFAOYSA-N","ClC(Cl)Cl",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},117.91,0,0,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.825,0]
[822,117.93582,"CrH2O4","chromate",null,10.018351847448045,null,null,"Metacyc",{"$nulls":5},"CPD-4422",null,35404,null,"MLRLOWJKLCLSNH-UHFFFAOYSA-M","O[Cr](O)(=O)=O",-2.53,-2.53,{"v":0,"d":"0.00"},{"v":1.5824483765321845E-3,"d":"0.00"},0,0,0,0.017,117.94,2,4,{"$nulls":7},{"v":11.8,"d":"11.80"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-2.53,"d":"-2.530"},-2.526,0]
[823,117.99023,"C3H2O5","Oxomalonate",null,12.04198258780348,null,null,"KEGG_Metacyc",null,null,"C00830",null,null,"OXOMALONATE","473-90-5",7850,null,"XEEVLJKYYUVTRC-UHFFFAOYSA-N","OC(=O)C(=O)C(O)=O",0.03,-2.75,{"v":0,"d":"0.00"},{"v":1.999999459002302,"d":"2.00"},2,0,0,0.017,117.99,2,5,{"$nulls":7},{"v":1.6,"d":"1.60"},{"v":2.7,"d":"2.70"},{"$nulls":6},{"v":-6.09,"d":"-6.090"},{"v":-7,"d":"-7.000"},-7.033,0,null,"Oxomalonic acid_Ketomalonic acid_Mesoxalic acid"]
[824,118.02009,"C3H6N2OS","N-Nitroso-1,3-thiazolidine",null,6.631032272859752,null,null,"KEGG",null,null,"C11119",{"$nulls":3},"73870-33-4",null,null,"PROHBUGJUQHONA-UHFFFAOYSA-N","O=NN1CCSC1",0.3,0.29,{"v":7.9432760376743888E-7,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},118.02,0,2,null,2.9,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.305,0,null,"N-Nitrosothiazolidine"]
[825,118.02661,"C4H6O4","Succinate",{"v":11.88,"d":"11.88000"},11.381525431404299,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Glutamate metabolism__Alanine and aspartate metabolism__Tyrosine metabolism__Phenylalanine metabolism__gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism","map00020+C00042","C00042","LMFA01170043","HMDB00254","SUC","110-15-6",9304,114,"KDYFGRWQOYBRFD-UHFFFAOYSA-N","OC(=O)CCC(O)=O",-0.4,-0.67,{"v":0,"d":"0.00"},{"v":1.9994950827733298,"d":"2.00"},3,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-2.55,"d":"-2.550"},{"v":-5.47,"d":"-5.470"},-7.032,0,null,"Succinic acid_Butanedionic acid_Ethylenesuccinic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[826,118.02661,"C4H6O4","Methylmalonate",{"v":11.83,"d":"11.83000"},10.805337858526926,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Valine, leucine and isoleucine degradation__Propanoate metabolism","map00240+C02170","C02170",null,"HMDB00202","CPD-546","516-05-2",6881,3712,"ZIYVHBGGAOATLY-UHFFFAOYSA-N","CC(C(O)=O)C(O)=O",0.21,-0.85,{"v":0,"d":"0.00"},{"v":1.9980083946016056,"d":"2.00"},2,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":-2.77,"d":"-2.770"},{"v":-4.47,"d":"-4.470"},-5.995,0,null,"Methylmalonic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[827,118.02661,"C4H6O4","Methyl oxalate",null,6.0580623994228,null,null,"KEGG",null,null,"C10900",{"$nulls":3},"553-90-2",null,null,"LOMVENUNSWAXEN-UHFFFAOYSA-N","COC(=O)C(=O)OC",0.49,0.49,{"v":1e-17,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},118.03,0,2,null,-8,{"$nulls":13},{"v":0.5,"d":"0.500"},{"v":0.5,"d":"0.500"},0.495,0]
[828,118.02661,"C4H6O4","2-keto-4-hydroxybutyrate",null,9.174466351336992,null,null,"Metacyc",{"$nulls":5},"CPD0-1310",{"$nulls":3},"PUWWONYMIXRVQF-UHFFFAOYSA-M","OCCC(=O)C(O)=O",-0.37,-1.2,{"v":3.162277859684611e-12,"d":"0.00"},{"v":0.9999993704712637,"d":"1.00"},3,0,0,0.017,118.03,2,4,null,-2.5,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":15.8,"d":"15.80"},{"v":17.2,"d":"17.20"},{"$nulls":5},{"v":-3.06,"d":"-3.060"},{"v":-4,"d":"-4.000"},-4.043,0]
[829,118.02661,"C4H6O4","D,L-malic semialdehyde",null,9.861731068390469,null,null,"Metacyc","carnitine degradation III",{"$nulls":4},"CPD-5682",{"$nulls":3},"QWHDXIUUXWGQME-UHFFFAOYSA-M","OC(CC(O)=O)C=O",-1.52,-1.44,{"v":3.16252884881053e-13,"d":"0.00"},{"v":1.0000152275820966,"d":"1.00"},3,0,0,0.017,118.03,2,4,null,-3.5,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-2.96,"d":"-2.960"},{"v":-4.53,"d":"-4.530"},-4.792,0]
[830,118.02661,"C4H6O4","Erythrono-1-4-lactone",null,9.06133016146151,null,null,"HMDB",{"$nulls":4},"HMDB00349",{"$nulls":3},5338,"SGMJBNSHAZVGMC-PWNYCUMCSA-N","O[C@@H]1COC(=O)[C@@H]1O",-1.48,-1.48,{"v":3.013471772306751e-13,"d":"0.00"},{"v":0.002001289070729323,"d":"0.00"},0,0,0,0.017,118.03,2,3,null,-3.6,{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":11.7,"d":"11.70"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[831,118.02661,"C4H6O4","Threonolactone",null,9.06133016146151,null,null,"HMDB",{"$nulls":4},"HMDB00940",{"$nulls":3},5888,"SGMJBNSHAZVGMC-STHAYSLISA-N","O[C@H]1COC(=O)[C@@H]1O",-1.48,-1.48,{"v":3.013471772306751e-13,"d":"0.00"},{"v":0.002001289070729323,"d":"0.00"},0,0,0,0.017,118.03,2,3,null,-3.6,{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":11.7,"d":"11.70"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[832,118.03784,"C3H6N2O3","Allophanic acid, methyl ester",null,8.07175061642895,null,null,"KEGG",null,null,"C10899",{"$nulls":3},"761-89-7",null,null,"ICYIIEFSHYSYRV-UHFFFAOYSA-N","COC(=O)NC(N)=O",-0.76,-0.76,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":0.024503367590146728,"d":"0.02"},1,0,0,0.017,118.04,2,2,null,-9.6,{"$nulls":5},{"v":10.6,"d":"10.60"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":-0.76,"d":"-0.760"},{"v":-0.76,"d":"-0.760"},-0.766,0]
[833,118.03784,"C3H6N2O3","N-carbamoylglycine",null,11.565895344682652,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLGLYCINE",{"$nulls":3},"KZVRXPPUJQRGFN-UHFFFAOYSA-M","NC(=O)NCC(O)=O",-1.52,-1.9,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999972778679702,"d":"1.00"},2,0,0,0.025,118.04,3,3,null,-2.7,{"$nulls":5},{"v":3.6,"d":"3.60"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-3.52,"d":"-3.520"},{"v":-4.99,"d":"-4.990"},-5.185,0]
[834,118.04187,"C8H6O","Benzofuran",null,6.042849705176508,null,null,"KEGG",null,null,"C14512",{"$nulls":3},"271-89-6",34570,null,"IANQTJSKSUMEQM-UHFFFAOYSA-N","c1cc2ccccc2o1",2.13,2.13,{"v":3.9810717055333844E-13,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},118.04,0,0,null,-3.4,{"$nulls":13},{"v":2.13,"d":"2.130"},{"v":2.13,"d":"2.130"},2.132,0]
[835,118.045236,"C5H10OS","3-dimethylsulfoniopropionaldehyde",null,8.260921774804755,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis I (Wollastonia) __ dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10472",{"$nulls":3},"OISJAAYQHIBAQP-UHFFFAOYSA-N","C[S+](C)CCC=O",-1.09,-0.62,{"v":1,"d":"1.00"},{"v":5.011847217534292E-6,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},119.05,0,1,1,-7,{"$nulls":5},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.625,0]
[836,118.0531,"C7H6N2","Benzimidazole",null,6.324584478507222,null,null,"KEGG_Metacyc",null,null,"C02009",null,null,"BENZIMIDAZOLE","51-17-2",3028,null,"HYZJCKYKOHLVJF-UHFFFAOYSA-N","c1nc2ccccc2n1",1.48,1.47,{"v":1.2589254528310985E-7,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},117.05,0,2,null,2.1,{"v":-4.7,"d":"-4.70"},{"$nulls":12},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0]
[837,118.06299,"C5H10O3","5-Hydroxypentanoate",null,8.343325928826731,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02804","LMFA01050010",null,"5-HYDROXYPENTANOATE",null,2080,null,"PHOJOSOUIAQEDH-UHFFFAOYSA-N","OCCCCC(O)=O",-0.07,-0.1,{"v":9.9999999999e-12,"d":"0.00"},{"v":0.9999602034570287,"d":"1.00"},4,0,0,0.017,118.06,2,3,null,-2,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":16.9,"d":"16.90"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-2.8,"d":"-2.800"},-3.546,0]
[838,118.06299,"C5H10O3","[FA hydroxy(5:0)] 2-hydroxy-pentanoic acid",null,8.34437500707237,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050007","HMDB01863","CPD-12252",{"$nulls":3},"JRHWHSJDIILJAT-UHFFFAOYSA-N","CCCC(O)C(O)=O",{"v":0.5,"d":"0.50"},0.41,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":0.999992422751587,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-3.8,{"$nulls":5},4.1,14.3,{"$nulls":6},{"v":-0.88,"d":"-0.880"},{"v":-2.58,"d":"-2.580"},-3.014,0]
[839,118.06299,"C5H10O3","[FA hydroxy(5:0)] 3-hydroxy-pentanoic acid",null,8.597207684023319,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050008","HMDB00531",{"$nulls":3},5516,"REKYPYSUBKSCAT-UHFFFAOYSA-N","CCC(O)CC(O)=O",0.14,0.1,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999606920547572,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.85,"d":"-0.850"},{"v":-2.63,"d":"-2.630"},-3.344,0]
[840,118.06299,"C5H10O3","[FA hydroxy(5:0)] 4-hydroxy-pentanoic acid",null,8.780721801900507,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050009",{"$nulls":3},384413,null,"FMHKPLXYWVCLME-UHFFFAOYSA-N","CC(CCC(=O)O)O",-0.1,-0.13,{"v":3.0373587811147105E-12,"d":"0.00"},{"v":0.9999610416133883,"d":"1.00"},3,0,0,0.017,118.0629942,2,3,null,-2.517503905,{"$nulls":5},{"v":4.592983402,"d":"4.59"},{"v":15.6720905,"d":"15.67"},{"$nulls":6},-1.055,-2.831,-3.574,0]
[841,118.06299,"C5H10O3","2-Methyl-3-hydroxybutyricacid",null,9.018849079208131,null,null,"HMDB",{"$nulls":4},"HMDB00354",null,"473-86-9",null,3786,"VEXDRERIMPLZLU-UHFFFAOYSA-N","CC(O)C(C)C(O)=O",0.16,0.12,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999688794103492,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[842,118.06299,"C5H10O3","2-Ethylhydracrylicacid",null,8.562789269455088,null,null,"HMDB",{"$nulls":4},"HMDB00396",{"$nulls":3},3785,"ZMZQVAUJTDKQGE-UHFFFAOYSA-N","CCC(CO)C(O)=O",0.18,0.14,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999686944510328,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-2.7,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-0.84,"d":"-0.840"},{"v":-2.61,"d":"-2.610"},{"v":-3.3,"d":"-3.300"},0]
[843,118.06299,"C5H10O3","2-Hydroxy-3-methylbutyricacid",null,8.824214887595419,null,null,"HMDB",{"$nulls":4},"HMDB00407",{"$nulls":3},5396,"NGEWQZIDQIYUNV-BYPYZUCNSA-N","CC(C)[C@H](O)C(O)=O",0.42,0.33,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0.9999953541236214,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-3.9,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-2.66,"d":"-2.660"},-3.094,0]
[844,118.06299,"C5H10O3","3-Hydroxy-2-methyl-[S-(R-R)]-butanoicacid",null,9.018849079208131,null,null,"HMDB",{"$nulls":4},"HMDB00410",{"$nulls":3},5399,"VEXDRERIMPLZLU-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)C(O)=O",0.16,0.12,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999688794103492,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[845,118.06299,"C5H10O3","Erythronilicacid",null,9.018849079208131,null,null,"HMDB",{"$nulls":4},"HMDB00642",{"$nulls":3},5615,"VEXDRERIMPLZLU-DMTCNVIQSA-N","C[C@H](O)[C@@H](C)C(O)=O",0.16,0.12,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999688794103492,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[846,118.06299,"C5H10O3","3-Hydroxyisovalericacid",null,9.241247015876493,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00754",{"$nulls":3},5722,"AXFYFNCPONWUHW-UHFFFAOYSA-N","CC(C)(O)CC(O)=O",-0.11,-0.14,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999605889747868,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.7,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.4,"d":"15.40"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.87,"d":"-2.870"},-3.586,0]
[847,118.06299,"C5H10O3","2-Hydroxy-2-methylbutyricacid",null,8.77050970103351,null,null,"HMDB",{"$nulls":4},"HMDB01987",{"$nulls":3},6416,"MBIQENSCDNJOIY-UHFFFAOYSA-N","CCC(C)(O)C(O)=O",0.48,0.39,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0.9999953541236214,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-3.9,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.93,"d":"-0.930"},{"v":-2.62,"d":"-2.620"},-3.028,0]
[848,118.06299,"C5H10O3","4-Hydroxyisovalericacid",null,8.823069733047966,null,null,"HMDB",{"$nulls":4},"HMDB02011",{"$nulls":3},6434,"ZGYGEPZZMAXSKH-UHFFFAOYSA-N","CC(CO)CC(O)=O",-0.15,-0.18,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999605070954408,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-2.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.11,"d":"-1.110"},{"v":-2.89,"d":"-2.890"},-3.626,0]
[849,118.07423,"C4H10N2O2","L-2,4-Diaminobutanoate",{"v":14.46,"d":"14.46000"},13.859243495664428,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C03283","C03283",null,"HMDB02362","CPD-470","1758-80-1",6154,null,"OGNSCSPNOLGXSM-VKHMYHEASA-N","NCC[C@H](N)C(O)=O",-4.24,-7.12,{"v":1.1186108097823584,"d":"1.12"},{"v":0.999999683772334,"d":"1.00"},3,0,0,0.025,118.07,3,4,null,10.3,{"v":8.3,"d":"8.30"},{"$nulls":4},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-6.69,"d":"-6.690"},{"v":-5.06,"d":"-5.060"},-4.241,0,null,"alpha,gamma-Diaminobutyrate_L-2,4-Diaminobutyrate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[850,118.07423,"C4H10N2O2","3-Methylamino-L-alanine",null,12.493065647838645,null,null,"KEGG",null,null,"C08291",{"$nulls":3},"15920-93-1",null,null,"UJVHVMNGOZXSOZ-VKHMYHEASA-N","CNC[C@H](N)C(O)=O",-3.91,-6.58,{"v":0.8921495158410353,"d":"0.89"},{"v":0.99999990000001,"d":"1.00"},3,0,0,0.025,118.07,3,4,null,9.9,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-5.02,"d":"-5.020"},{"v":-3.95,"d":"-3.950"},-3.934,0]
[851,118.07423,"C4H10N2O2","L-threonine amide",null,9.364621903436474,null,null,"Metacyc",{"$nulls":5},"CPD0-1351",{"$nulls":3},"PZUOEYPTQJILHP-STYMGOOTSA-O","CC(O)C(N)C(N)=O",-2.07,-5.03,{"v":0.07358755611883754,"d":"0.07"},{"v":2.0350690493755774E-6,"d":"0.00"},2,0,0,0.025,118.07,3,3,null,7.9,{"v":-2.9,"d":"-2.90"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":14.7,"d":"14.70"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-4.35,"d":"-4.350"},{"v":-2.66,"d":"-2.660"},-2.051,0]
[852,118.07825,"C9H10","alpha-Methylstyrene",null,5.515821769733139,null,null,"KEGG",null,null,"C14395",{"$nulls":3},"98-83-9",null,null,"XYLMUPLGERFSHI-UHFFFAOYSA-N","CC(=C)c1ccccc1",3.01,3.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},118.08,0,0,{"$nulls":15},{"v":3.01,"d":"3.010"},{"v":3.01,"d":"3.010"},3.009,0,null,"1-Methyl-1-phenylethylene_2-Phenylpropene"]
[853,118.11061,"C5H14N2O","N-hydroxycadaverine",null,9.64221412760208,null,null,"Metacyc",{"$nulls":5},"CPD-11953",null,50440,null,null,"NCCCCCNO",-0.52,-4.89,{"v":0.9407749335964867,"d":"0.94"},{"v":7.943281716285494E-8,"d":"0.00"},5,0,0,0.025,118.11,3,3,null,10.2,{"v":5.1,"d":"5.10"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-3.45,"d":"-3.450"},{"v":-2.9,"d":"-2.900"},-1.517,0]
[854,118.89492,"Sn","Sn2+",null,9.471531274523354,null,null,"Metacyc",{"$nulls":5},"CPD-1490",null,30475,null,"IUTCEZPPWBHGIX-UHFFFAOYSA-N","[Sn++]",-0.5,-0.5,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.9,0,0,1,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[855,118.9177,"[MnO4]-","Permanganate",null,8.028503786448287,null,null,"HMDB",{"$nulls":4},"HMDB01417",{"$nulls":4},"NPDODHDPVPPRDJ-UHFFFAOYSA-N","[O-][Mn](=O)(=O)=O",-2.34,-2.34,{"v":0,"d":"0.00"},{"v":1.003965285619152,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},118.92,0,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-2.34,"d":"-2.340"},{"v":-2.34,"d":"-2.340"},-2.342,0]
[857,119.02186,"C3H5NO4","beta-Nitropropanoate",null,10.00207193594915,"Central","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","map00410+C05669","C05669",null,null,"CPD-8147","504-88-1",10434,null,"WBLZUCOIBUDNBV-UHFFFAOYSA-N","OC(=O)CC[N+]([O-])=O",-0.27,-0.68,{"v":1,"d":"1.00"},{"v":2.5573096385039586,"d":"2.56"},3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0,null,"beta-Nitropropanoic acid_beta-Nitropropionic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[856,119.02186,"C3H5NO4","Aminomalonate",null,14.657759708631287,null,null,"KEGG_Metacyc_HMDB",null,null,"C00872",null,"HMDB01147","AMINOMALONATE",null,2656,null,"JINBYESILADKFW-UHFFFAOYSA-N","NC(C(O)=O)C(O)=O",-3.56,-3.77,{"v":0.24025307335204216,"d":"0.24"},{"v":1.9999949849905048,"d":"2.00"},2,0,0,0.025,119.02,3,5,null,8.5,{"$nulls":5},{"v":0.5,"d":"0.50"},{"v":3.7,"d":"3.70"},{"$nulls":6},{"v":-5.37,"d":"-5.370"},{"v":-6.81,"d":"-6.810"},{"v":-7.5,"d":"-7.500"},0]
[858,119.02186,"C3H5NO4","3-aci-Nitropropanoate",null,15.61696780003591,null,null,"KEGG_Metacyc",null,null,"C03071",null,null,"CPD-321",null,1673,null,"DCSLGQYKPBZRHI-UHFFFAOYSA-N","OC(=O)C\\C=[N+](/O)[O-]",-1.46,-2.21,{"v":1.00000000000001,"d":"1.00"},{"v":2.9999892057723954,"d":"3.00"},2,0,0,0.017,119.02,2,5,1,-5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":2.9,"d":"2.90"},{"v":4,"d":"4.00"},{"$nulls":6},{"v":-5.12,"d":"-5.120"},{"v":-7,"d":"-7.000"},-7.385,0,null,"3-aci-Nitropropionic acid"]
[859,119.02186,"C3H5NO4","3-nitro-1-propionate",null,10.00207193594915,null,null,"Metacyc",null,null,"C02516",{"$nulls":3},"504-88-1",16348,null,null,"OC(=O)CC[N+]([O-])=O",0.01,-0.68,{"v":1,"d":"1.00"},{"v":2.5573096385039586,"d":"2.56"},3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0,null,"3-Nitropropanoate_3-Nitropropionic acid"]
[860,119.02186,"C3H5NO4","N-formyl-N-hydroxy-aminoacetate",null,10.698271532666901,null,null,"Metacyc",{"$nulls":5},"N-FORMYL-N-HYDROXY-AMINOACETATE",{"$nulls":3},"URJHVPKUWOUENU-UHFFFAOYSA-M","ON(CC(O)=O)C=O",-1.56,-1.81,{"v":1.2788780349438536E-15,"d":"0.00"},{"v":1.8631911161384562,"d":"1.86"},2,0,0,0.017,119.02,2,4,null,-5.9,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":8.2,"d":"8.20"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.88,"d":"-4.880"},-5.786,0]
[861,119.03443,"C4H7O4","[GL] 1-acyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Monoradylglycerols",null,null,"LMGL01010000",{"$nulls":36},0]
[862,119.04049,"C4H9NOS","S-Acetylthioethanolamine",null,7.5149995062989134,null,null,"KEGG_Metacyc",null,null,"C03537",null,null,"CPD-1096",null,8942,null,"YBWLIIDAKFNRBL-UHFFFAOYSA-N","CC(=O)SCCN",-0.38,-3.41,{"v":0.3868631798468576,"d":"0.39"},{"v":0,"d":"0.00"},3,0,0,0.008,119.04,1,2,null,8.8,{"v":-6.6,"d":"-6.60"},{"$nulls":12},{"v":-3.24,"d":"-3.240"},{"v":-1.83,"d":"-1.830"},-0.611,0]
[863,119.04049,"C4H9NOS","N-acetylcysteamine",null,7.470541474813345,null,null,"Metacyc",{"$nulls":5},"CPD-10671",{"$nulls":3},"AXFZADXWLMXITO-UHFFFAOYSA-N","CC(=O)NCCS",-0.57,-0.4,{"v":1.0000000024118864E-10,"d":"0.00"},{"v":0.0735875877403492,"d":"0.07"},2,0,0,0.017,119.04,2,1,null,-1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":-0.4,"d":"-0.400"},{"v":-0.4,"d":"-0.400"},-0.434,0]
[864,119.05824,"C4H9NO3","L-Threonine",{"v":12.01,"d":"12.01000"},11.683797526783474,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Valine, leucine and isoleucine biosynthesis__Porphyrin and chlorophyll metabolism","map00260+C00188","C00188",null,"HMDB00167","THR","72-19-5",6308,32,"AYFVYJQAPQTCCC-GBXIJSLDSA-N","C[C@@H](O)[C@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"2-Amino-3-hydroxybutyric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[865,119.05824,"C4H9NO3","L-Homoserine",{"v":12.31,"d":"12.31000"},11.78247490830424,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Lysine biosynthesis__Sulfur metabolism","map00260+C00263","C00263",null,"HMDB00719","HOMO-SER","672-15-1",6246,288,"UKAUYVFTDYCKQA-VKHMYHEASA-N","N[C@@H](CCO)C(O)=O",-3.96,-3.98,{"v":0.6131368201571237,"d":"0.61"},{"v":0.9999999674032312,"d":"1.00"},3,0,0,0.025,119.06,3,4,null,9.2,{"v":-2.4,"d":"-2.40"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-3.96,"d":"-3.960"},{"v":-3.97,"d":"-3.970"},-4.171,0,null,"2-Amino-4-hydroxybutyric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[866,119.05824,"C4H9NO3","L-Allothreonine",null,11.683797526783474,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C05519","C05519",null,"HMDB04041","L-ALLO-THREONINE","28954-12-3",6174,3245,"AYFVYJQAPQTCCC-HRFVKAFMSA-N","C[C@H](O)[C@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"L-allo-Threonine","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[867,119.05824,"C4H9NO3","D-Threonine",null,11.683797526783474,"Central","Amino Acid Metabolism","KEGG_Metacyc",null,null,"C00820",null,null,"D-THREONINE","632-20-2",4254,null,"AYFVYJQAPQTCCC-STHAYSLISA-N","C[C@H](O)[C@@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"D-2-Amino-3-hydroxybutyric acid","Central"]
[868,119.05824,"C4H9NO3","2-Methylserine",null,11.97733183622164,null,null,"KEGG_Metacyc",null,null,"C02115",null,null,"CPD-390","5424-29-3",1216,null,"CDUUKBXTEOFITR-SCSAIBSYSA-N","C[C@@](N)(CO)C(O)=O",-3.59,-3.61,{"v":0.6131368201541426,"d":"0.61"},{"v":1.0000014264013866,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[869,119.05824,"C4H9NO3","4-Amino-3-hydroxybutanoate",null,12.398820269316895,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C03678",null,null,"AMINOBUT-CPD","352-21-6",1780,null,"YQGDEPYYFWUPGO-UHFFFAOYSA-N","NCC(O)CC(O)=O",-4.04,-4.4,{"v":0.7992399910878981,"d":"0.80"},{"v":0.9999886698281962,"d":"1.00"},3,0,0,0.025,119.06,3,4,null,9.6,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-4.05,"d":"-4.050"},{"v":-4.04,"d":"-4.040"},-4.125,0,null,"4-Amino-3-hydroxybutanoic acid_gamma-Amino-beta-hydroxybutyric acid_GABOB"]
[870,119.05824,"C4H9NO3","D-Allothreonine",null,11.683797526783474,null,null,"KEGG_Metacyc",null,null,"C12317",null,null,"CPD-10303","24830-94-2",31452,null,"AYFVYJQAPQTCCC-PWNYCUMCSA-N","C[C@@H](O)[C@@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"D-allo-Threonine"]
[871,119.05824,"C4H9NO3","(-)-erythro-(2R,3R)-dihydroxybutylamide",null,9.059363971541197,null,null,"KEGG",null,null,"C11108",{"$nulls":4},132,null,"LTMJJNPVAMLQGV-UHFFFAOYSA-N","CC(O)C(O)C(N)=O",-1.91,-1.91,{"v":8.943598575002429e-13,"d":"0.00"},{"v":6.313737685664136E-4,"d":"0.00"},2,0,0,0.025,119.06,3,3,null,-3.1,{"v":-4,"d":"-4.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":12.2,"d":"12.20"},{"v":15.1,"d":"15.10"},{"v":16.7,"d":"16.70"},{"$nulls":5},{"v":-1.91,"d":"-1.910"},{"v":-1.91,"d":"-1.910"},-1.909,0,null,"DBA"]
[872,119.05824,"C4H9NO3","2-methyl-L-serine",null,11.97733183622164,null,null,"Metacyc",{"$nulls":5},"2-METHYL-L-SERINE",{"$nulls":3},"CDUUKBXTEOFITR-UHFFFAOYSA-N","CC(N)(CO)C(O)=O",-3.71,-3.61,{"v":0.6131368201541426,"d":"0.61"},{"v":1.0000014264013866,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[873,119.05824,"C4H9NO3","O-methylserine",null,9.888228888836922,null,null,"Metacyc",{"$nulls":5},"CPD0-1507",{"$nulls":3},"KNTFCRCCPLEUQZ-UHFFFAOYSA-N","COCC(N)C(O)=O",-3.34,-3.4,{"v":0.38686317984685936,"d":"0.39"},{"v":0.9999998415107059,"d":"1.00"},3,0,0,0.017,119.06,2,4,null,8.8,{"v":-5.7,"d":"-5.70"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-3.38,"d":"-3.380"},{"v":-3.39,"d":"-3.390"},-3.732,0]
[874,119.05824,"C4H9NO3","3-nitro-2-butanol",null,8.34220018810823,null,null,"Metacyc",{"$nulls":5},"CPD-8151",{"$nulls":3},"OJVOGABFNZDOOZ-UHFFFAOYSA-N","CC(O)C(C)[N+]([O-])=O",0.37,0.16,{"v":1.0000000000007943,"d":"1.00"},{"v":1.9522795884994304,"d":"1.95"},2,0,0,0.008,119.06,1,3,1,-3.1,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.7,"d":"7.70"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":0.16,"d":"0.160"},{"v":-0.02,"d":"-0.020"},-1.175,0]
[875,119.07687,"C5H13NS","DMSP-amine",null,9.777677412477194,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10471",{"$nulls":3},"XTPSFJKQTTVFCK-UHFFFAOYSA-O","C[S+](C)CCCN",-1.14,0.85,{"v":1.9264124438824264,"d":"1.93"},{"v":0,"d":"0.00"},3,0,0,0.008,120.08,1,1,1,10.1,{"$nulls":13},{"v":0.85,"d":"0.850"},{"v":0.85,"d":"0.850"},0.816,0]
[876,119.094629,"C5H13NO2","betaine aldehyde hydrate",null,15.617372641058454,null,null,"KEGG_Metacyc","glycine betaine biosynthesis III (plants)",null,"C07345",null,null,"BETAINE-ALDEHYDE-HYDRATE",{"$nulls":3},"HEHORKLRCFPRON-UHFFFAOYSA-N","C[N+](C)(C)CC(O)O",-5.57,-5.03,{"v":1.0000000000000502,"d":"1.00"},{"v":0.019761790301301083,"d":"0.02"},2,0,0,0.017,120.1,2,2,1,-4.6,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":10.7,"d":"10.70"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-5.03,"d":"-5.030"},{"v":-5.02,"d":"-5.020"},-4.921,0]
[877,119.93451,"CCl2F2","freon 12",null,5.925885560014864,null,null,"KEGG_Metacyc",null,null,"D03789",null,null,"CPD-8223",{"$nulls":3},"PXBRQCKWGAHEHS-UHFFFAOYSA-N","FC(F)(Cl)Cl",2.78,2.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.93,0,0,{"$nulls":15},{"v":2.42,"d":"2.420"},{"v":2.42,"d":"2.420"},2.421,0]
[878,119.98812,"C3H4O3S","Mercaptopyruvate",null,8.876784459389038,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C00957","C00957",null,"HMDB01368","3-MERCAPTO-PYRUVATE","2464-23-5",6767,6195,"OJOLFAIGOXZBCI-UHFFFAOYSA-N","OC(=O)C(=O)CS",0.29,-0.39,{"v":2.843818604255282e-19,"d":"0.00"},{"v":1.2007592145854982,"d":"1.20"},2,0,0,0.017,119.99,2,3,null,-9.8,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":9.6,"d":"9.60"},{"$nulls":6},{"v":-2.25,"d":"-2.250"},{"v":-3.19,"d":"-3.190"},-3.324,0,null,"3-Mercaptopyruvate","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[879,120.00588,"C3H4O5","2-Hydroxymalonate",null,14.406985862460886,null,null,"KEGG_Metacyc",null,null,"C02287",null,null,"2-HYDROXYMALONATE",null,1163,null,"ROBFUDYVXSDBQM-UHFFFAOYSA-L","OC(C(O)=O)C(O)=O",-1.05,-2.43,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":1.9999765588893037,"d":"2.00"},2,0,0,0.025,120.01,3,5,null,-4.9,{"$nulls":5},{"v":2.2,"d":"2.20"},{"v":4.8,"d":"4.80"},{"v":13.4,"d":"13.40"},{"$nulls":5},{"v":-4.96,"d":"-4.960"},{"v":-7.13,"d":"-7.130"},-8.023,0,null,"Hydroxymalonate_Tartronic acid_Hydroxymalonic acid"]
[880,120.00674,"C4H8S2","1,4-Dithiane",null,6.519861207967631,null,null,"KEGG",null,null,"C01871",{"$nulls":3},"505-29-3",540,null,"LOZWAPSEEHRYPG-UHFFFAOYSA-N","C1CSCCS1",1.07,1.07,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.01,0,0,{"$nulls":15},{"v":1.07,"d":"1.070"},{"v":1.07,"d":"1.070"},1.065,0]
[881,120.00674,"C4H8S2","Methyl allyl disulfide",null,5.477804958130951,null,null,"KEGG",null,null,"C08383",{"$nulls":3},"2179-58-0",6854,null,"XNZOTQPMYMCTBZ-UHFFFAOYSA-N","CSSCC=C",2.06,2.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},120.01,0,0,{"$nulls":15},{"v":2.06,"d":"2.060"},{"v":2.06,"d":"2.060"},2.056,0,null,"Allyl methyl disulfide"]
[882,120.0245,"C4H8O2S","3-(Methylthio)propionic acid",null,7.581300677094241,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","map00270+C08276","C08276",null,"HMDB01527","CPD-7672","646-01-5",1438,6300,"CAOMCZAIALVUPA-UHFFFAOYSA-N","CSCCC(O)=O",0.83,0.81,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},3,0,0,0.008,120.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-1.83,"d":"-1.830"},{"v":-2.63,"d":"-2.630"},0,null,"3-Methylthiopropionate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[883,120.0245,"C4H8O2S","Dimethylsulfonioacetate",null,12.466972150788138,null,null,"KEGG_Metacyc",null,null,"C03392",null,null,"DIMETHYLSULFONIOACETATE",null,4623,null,"PSBDWGZCVUAZQS-UHFFFAOYSA-O","C[S+](C)CC(O)=O",-0.91,-1.84,{"v":1,"d":"1.00"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.008,121.03,1,2,1,{"$nulls":6},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.7,"d":"-3.700"},{"v":-4.42,"d":"-4.420"},-4.439,0]
[884,120.0245,"C4H8O2S","sulfolane",null,7.423504999999924,null,null,"Metacyc",{"$nulls":5},"CPD-3747","126-33-0",null,null,"HXJUTPCZVOIRIF-UHFFFAOYSA-N","O=S1(=O)CCCC1",-0.66,-0.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.02,0,2,{"$nulls":15},{"v":-0.59,"d":"-0.590"},{"v":-0.59,"d":"-0.590"},-0.591,0]
[885,120.04226,"C4H8O4","D-Erythrose",null,9.809049088141052,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C01796",null,"HMDB02649","ERYTHROSE","583-50-6",4113,289,"FMAORJIQYMIRHF-HERZVMAMSA-N","O[C@@H]1COC(O)[C@@H]1O",-1.67,-1.67,{"v":4.567026184409921e-13,"d":"0.00"},{"v":5.069467518748292E-3,"d":"0.01"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0,null,null,"Central"]
[886,120.04226,"C4H8O4","L-Erythrulose",null,8.700035564575062,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C02045",null,"HMDB06293","ERYTHRULOSE","533-50-6",6214,null,"UQPHVQVXLPRNCX-UHFFFAOYSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":1.6270829370830812E-12,"d":"0.00"},{"v":5.1133425725948521E-4,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0,null,"L-glycero-Tetrulose","Central"]
[887,120.04226,"C4H8O4","D-Erythrulose",null,8.700035564575062,null,null,"KEGG_Metacyc",null,null,"C02022",null,null,"D-ERYTHRULOSE","496-55-9",4115,null,"UQPHVQVXLPRNCX-GSVOUGTGSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":1.6270829370830812E-12,"d":"0.00"},{"v":5.1133425725948521E-4,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0,null,"D-glycero-Tetrulose"]
[888,120.04226,"C4H8O4","D-Threose",{"v":9.1,"d":"9.10000"},9.809049088141052,null,"Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C06463",null,null,"THREOSE","95-43-2",4255,null,"YTBSYETUWUMLBZ-QWWZWVQMSA-N","O[C@@H]1COC(O)[C@H]1O",-1.67,-1.67,{"v":4.567026184409921e-13,"d":"0.00"},{"v":5.069467518748292E-3,"d":"0.01"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0,null,"D-threo-Tetrose"]
[889,120.04226,"C4H8O4","(S)-3-4-Dihydroxybutyricacid",null,10.677296841473895,null,null,"HMDB",{"$nulls":4},"HMDB00337",{"$nulls":4},"DZAIOXUZHHTJKN-UHFFFAOYSA-N","OCC(O)CC(O)=O",-1.43,-1.53,{"v":2.0532536465162324E-12,"d":"0.00"},{"v":0.9999925812408811,"d":"1.00"},3,0,0,0.025,120.04,3,4,null,-2.9,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":14.3,"d":"14.30"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-2.86,"d":"-2.860"},{"v":-4.54,"d":"-4.540"},-4.946,0]
[890,120.04226,"C4H8O4","2-4-Dihydroxybutanoicacid",null,10.715431470421981,null,null,"HMDB",{"$nulls":4},"HMDB00360",{"$nulls":3},5349,"UFYGCFHQAXXBCF-UHFFFAOYSA-N","OCCC(O)C(O)=O",-1.46,-1.68,{"v":4.139561024765207e-12,"d":"0.00"},{"v":1.0000013976864068,"d":"1.00"},3,0,0,0.025,120.04,3,4,null,-2.4,{"v":-3.8,"d":"-3.80"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.2,"d":"14.20"},{"v":16,"d":"16.00"},{"$nulls":5},{"v":-3.29,"d":"-3.290"},{"v":-4.78,"d":"-4.780"},-4.981,0]
[891,120.04226,"C4H8O4","4-Deoxyerythronicacid",null,10.911764173491333,null,null,"HMDB",{"$nulls":4},"HMDB00498",{"$nulls":3},5484,"LOUGYXZSURQALL-PWNYCUMCSA-N","C[C@@H](O)[C@@H](O)C(O)=O",-1.1,-1.34,{"v":8.574239691716667e-13,"d":"0.00"},{"v":1.0000465332627575,"d":"1.00"},2,0,0,0.025,120.04,3,4,null,-3.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[892,120.04226,"C4H8O4","4-Deoxythreonicacid",null,10.911764173491333,null,null,"HMDB",{"$nulls":4},"HMDB02453",{"$nulls":3},6686,"LOUGYXZSURQALL-GBXIJSLDSA-N","C[C@@H](O)[C@H](O)C(O)=O",-1.1,-1.34,{"v":8.574239691716667e-13,"d":"0.00"},{"v":1.0000465332627575,"d":"1.00"},2,0,0,0.025,120.04,3,4,null,-3.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[893,120.04226,"C4H8O4","A-b-Dihydroxyisobutyricacid",null,10.89496583845091,null,null,"HMDB",{"$nulls":4},"HMDB02601",{"$nulls":3},6723,"DGADNPLBVRLJGD-UHFFFAOYSA-N","CC(O)(CO)C(O)=O",-1.09,-1.34,{"v":6.940530789278116e-13,"d":"0.00"},{"v":1.000046636342728,"d":"1.00"},2,0,0,0.025,120.04,3,4,null,-3.2,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-2.99,"d":"-2.990"},{"v":-4.43,"d":"-4.430"},{"v":-4.61,"d":"-4.610"},0]
[894,120.0436,"C5H4N4","Purine",null,7.589010744450551,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",null,"C00465",null,"HMDB01366","PURINE","120-73-0",8639,6193,"KDCGOANMDULRCW-UHFFFAOYSA-N","N1C=NC2=C1C=NC=N2",-0.34,-1.07,{"v":1.5848806632492159E-5,"d":"0.00"},{"v":0.3338605754168776,"d":"0.33"},0,2,0,0.008,120.04,1,3,null,4.2,{"v":-0.9,"d":"-0.90"},{"v":-8.7,"d":"-8.70"},{"$nulls":3},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.34,"d":"-0.340"},-0.491,0,null,null,"Central",{"$nulls":5},"Humancyc",null,"Yeastcyc"]
[895,120.05349,"C3H8N2O3","serine hydroxamate",null,10.194220698681335,null,null,"Metacyc",{"$nulls":5},"CPD0-1378",{"$nulls":3},"LELJBJGDDGUFRP-UHFFFAOYSA-O","NC(CO)C(=O)NO",-2.9,-5.42,{"v":0.024503367551923415,"d":"0.02"},{"v":0.6131376270700004,"d":"0.61"},2,0,0,0.033,120.05,4,4,null,7.4,{"v":-2.8,"d":"-2.80"},{"v":-5.6,"d":"-5.60"},{"$nulls":3},{"v":8.8,"d":"8.80"},{"v":15.1,"d":"15.10"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.39,"d":"-4.390"},{"v":-2.81,"d":"-2.810"},-2.924,0]
[896,120.05752,"C8H8O","Phenylacetaldehyde",null,5.887380387405868,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Styrene degradation","map00360+C00601","C00601",null,"HMDB06236","PHENYLACETALDEHYDE","122-78-1",8084,null,"DTUQWGWMVIHBKE-UHFFFAOYSA-N","O=CCc1ccccc1",1.45,1.45,{"v":9.999999999999999e-17,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},1.452,0,null,"alpha-Tolualdehyde","Central","TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[897,120.05752,"C8H8O","4-Hydroxystyrene",null,5.949761824889299,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","map00940+C05627","C05627",null,"HMDB04072","CPD-1075","2628-17-3",1883,7012,"FUGYGGDSWSUORM-UHFFFAOYSA-N","Oc1ccc(C=C)cc1",2.41,2.41,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":0.2007600089131019,"d":"0.20"},1,1,0,0.008,120.06,1,1,null,-5.9,{"$nulls":5},{"v":9.6,"d":"9.60"},{"$nulls":7},{"v":2.41,"d":"2.410"},{"v":2.4,"d":"2.400"},2.302,0,null,"4-Vinylphenol"]
[898,120.05752,"C8H8O","Styrene oxide",null,5.986211134792811,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C02083","C02083",null,null,"CPD-228","96-09-3",9298,null,"AWMVMTVKBNGEAK-UHFFFAOYSA-N","C1OC1c1ccccc1",1.74,1.74,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-4.2,{"$nulls":13},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.737,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[899,120.05752,"C8H8O","p-Tolualdehyde",null,5.805224946075797,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C06758","C06758",null,null,"CPD-8773","104-87-0",10632,null,"FXLOVSHXALFLKQ-UHFFFAOYSA-N","CC1=CC=C(C=O)C=C1",2.19,2.2,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,"p-Methylbenzaldehyde_4-Toluylaldehyde_p-Formyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[900,120.05752,"C8H8O","3-Methylbenzaldehyde",null,5.805224946075797,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07209","C07209",null,null,"CPD-8774","620-23-5",1592,null,"OVWYEQOVUDKZNU-UHFFFAOYSA-N","CC1=CC=CC(C=O)=C1",2.19,{"v":2.2,"d":"2.20"},{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,"m-Tolualdehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[901,120.05752,"C8H8O","Acetophenone",null,6.070912915347674,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C07113","C07113",null,null,"PHENYL","98-86-2",2403,null,"KWOLFJPFCHCOCG-UHFFFAOYSA-N","CC(=O)c1ccccc1",1.53,1.53,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":7.943281716285494E-8,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.4,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.531,0,null,"1-Phenylethanone_Phenyl methyl ketone_Acetylbenzene_Methyl phenyl ketone"]
[902,120.05752,"C8H8O","2-Methylbenzaldehyde",null,5.805224946075797,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622+C07214","C07214",{"$nulls":3},"529-20-4",1197,null,"BTFQKIATRPGRBS-UHFFFAOYSA-N","CC1=CC=CC=C1C=O",2.2,2.2,{"v":7.611227671384318e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.0575149,0,1,null,-7.118545287,{"$nulls":13},2.199,2.199,2.199,0,null,"o-Toluic aldehyde_2-Formyltoluene_o-Tolualdehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[903,120.05752,"C8H8O","3-tolualdehyde",null,5.805224946075797,null,null,"Metacyc",{"$nulls":5},"CPD0-2302",{"$nulls":4},"CC1=CC(C=O)=CC=C1",2.19,2.2,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0]
[null,120.06607,"C4H10NO3","TRIS",{"$nulls":3},"Medium Component",{"$nulls":10},"LENZDBCJOHFCAS-UHFFFAOYSA-N","OCC(N)(CO)CO",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"}]
[904,120.06875,"C7H8N2","Benzamidine",null,11.106549618853416,null,null,"KEGG",null,null,"C01784",{"$nulls":3},"618-39-3",3022,null,"PXXJHWLDUBFPOL-UHFFFAOYSA-N","NC(=N)c1ccccc1",0.89,-1.52,{"v":0.9968476908167397,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,0.017,120.07,2,2,null,11.5,{"v":-9.4,"d":"-9.40"},{"$nulls":12},{"v":-1.52,"d":"-1.520"},{"v":-1.51,"d":"-1.510"},-1.275,0]
[905,120.0939,"C9H12","1,2,4-Trimethylbenzene",null,5.525412793951189,null,null,"KEGG_Metacyc",null,null,"C14533",null,null,"PSEUDOCUMENE","95-63-6",34039,null,"GWHJZXXIDMPWGX-UHFFFAOYSA-N","Cc1ccc(C)c(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0,null,"Pseudocumene"]
[906,120.0939,"C9H12","Cumene",null,5.446517079386244,null,null,"KEGG",null,null,"C14396",{"$nulls":3},"98-82-8",34656,null,"RWGFKTVRMDUZSP-UHFFFAOYSA-N","CC(C)c1ccccc1",3.22,3.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.22,"d":"3.220"},{"v":3.22,"d":"3.220"},3.218,0,null,"Isopropylbenzene"]
[907,120.0939,"C9H12","Mesitylene",null,5.525412793951189,null,null,"KEGG",null,null,"C14508",{"$nulls":3},"108-67-8",34833,null,"AUHZEENZYGFFBQ-UHFFFAOYSA-N","Cc1cc(C)cc(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0,null,"1,3,5-Trimethylbenzene"]
[908,120.0939,"C9H12","1,2,3-Trimethylbenzene",null,5.525412793951189,null,null,"KEGG",null,null,"C14518",{"$nulls":3},"526-73-8",34037,null,"FYGHSUNMUKGBRK-UHFFFAOYSA-N","Cc1cccc(C)c1C",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0,null,"Hemimellitene"]
[909,120.0939,"C9H12","3-Ethyltoluene",null,5.373591217757447,null,null,"KEGG",null,null,"C14522",{"$nulls":3},"620-14-4",null,null,"ZLCSFXXPPANWQY-UHFFFAOYSA-N","CCc1cccc(C)c1",3.44,3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.45,"d":"3.450"},{"v":3.45,"d":"3.450"},3.445,0,null,"1-Methyl-3-ethylbenzene"]
[910,120.0939,"C9H12","2-Ethyltoluene",null,5.373591217757447,null,null,"KEGG",null,null,"C14572",{"$nulls":3},"611-14-3",34276,null,"HYFLWBNQFMXCPA-UHFFFAOYSA-N","CCc1ccccc1C",3.44,3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.45,"d":"3.450"},{"v":3.45,"d":"3.450"},3.445,0,null,"o-Methylethylbenzene_1-Ethyl-2-methylbenzene"]
[911,121.01975,"C3H7NO2S","L-Cysteine",{"v":11.49,"d":"11.49000"},11.003461769390736,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Penicillin and cephalosporin biosynthesis__Taurine and hypotaurine metabolism__Glutathione metabolism__Thiamine metabolism__Pantothenate and CoA biosynthesis","map00260+C00097","C00097",null,"HMDB00574","CYS","52-90-4",6207,5556,"XUJNEKJLAYXESH-REOHCLBHSA-N","N[C@@H](CS)C(O)=O",-2.93,-2.95,{"v":0.5573116337622925,"d":"0.56"},{"v":1.059350743576576,"d":"1.06"},2,0,0,0.025,121.02,3,3,null,9.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":2.3,"d":"2.30"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-2.93,"d":"-2.930"},{"v":-2.94,"d":"-2.940"},-3.189,0,null,"L-2-Amino-3-mercaptopropionic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[912,121.01975,"C3H7NO2S","D-Cysteine",null,11.003461769390736,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C00793","C00793",null,"HMDB03417","D-CYSTEINE","921-01-7",4111,null,"XUJNEKJLAYXESH-UWTATZPHSA-N","N[C@H](CS)C(O)=O",-2.93,-2.95,{"v":0.5573116337622925,"d":"0.56"},{"v":1.059350743576576,"d":"1.06"},2,0,0,0.025,121.02,3,3,null,9.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":2.3,"d":"2.30"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-2.93,"d":"-2.930"},{"v":-2.94,"d":"-2.940"},-3.189,0,null,"D-Amino-3-mercaptopropionic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[913,121.05276,"C7H7NO","Benzamide",null,6.692129976740921,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","Benzoate degradation via CoA ligation","map00632+C09815","C09815",null,"HMDB04461",null,"55-21-0",3021,null,"KXDAEFPNCMNJSK-UHFFFAOYSA-N","NC(=O)c1ccccc1",0.82,0.82,{"v":6.309573444403835e-11,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},1,1,0,0.008,121.05,1,1,null,-1.2,{"$nulls":5},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.82,"d":"0.820"},0.824,0]
[914,121.06582700000001,"C5H12NCl","cycocel",null,11.277967979022229,null,null,"Metacyc",{"$nulls":5},"CPD-6968",{"$nulls":3},"JUZXDNPBRPUIOR-UHFFFAOYSA-N","C[N+](C)(C)CCCl",-3.71,-3.31,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},122.07,0,0,1,{"$nulls":14},{"v":-3.31,"d":"-3.310"},{"v":-3.31,"d":"-3.310"},-3.308,0]
[915,121.07389,"C4H11NO3","Tromethamine",null,11.744248363898265,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07182",null,null,"TRIS","77-86-1",9754,null,"LENZDBCJOHFCAS-UHFFFAOYSA-N","NC(CO)(CO)CO",-2.71,-5.74,{"v":0.500000000003,"d":"0.50"},{"v":8.8059789506799491E-6,"d":"0.00"},3,0,0,0.033,121.07,4,4,null,9,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,null,{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-5.61,"d":"-5.610"},{"v":-4.26,"d":"-4.260"},-2.991,0,null,"2-Amino-2-(hydroxymethyl)-1,3-propanediol_Trometamol"]
[916,121.08915,"C8H11N","Phenethylamine",null,7.996833440270228,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","map00360+C05332","C05332",null,"HMDB12275","PHENYLETHYLAMINE","64-04-0",8063,null,"BHHGXPLMPWCGHP-UHFFFAOYSA-N","NCCC1=CC=CC=C1",1.39,-1.65,{"v":0.8631931113967902,"d":"0.86"},{"v":0,"d":"0.00"},2,1,0,0.008,121.09,1,1,null,9.8,{"$nulls":13},{"v":-1.62,"d":"-1.620"},{"v":-0.92,"d":"-0.920"},0.533,0,null,"2-Phenylethylamine_beta-Phenylethylamine_Phenylethylamine","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[918,121.08915,"C8H11N","1-Phenylethylamine",null,8.191350334953997,"Central","Amino Acid Metabolism","KEGG_HMDB","PhenylalanineMetabolism",null,"C02455",null,"HMDB02017",null,"98-84-0",670,58,"RQEUFEKYXDPUSK-UHFFFAOYSA-N","CC(N)c1ccccc1",1.52,-1.52,{"v":0.8336624691834379,"d":"0.83"},{"v":0,"d":"0.00"},1,1,0,0.008,121.09,1,1,null,9.7,{"$nulls":13},{"v":-1.49,"d":"-1.490"},{"v":-0.74,"d":"-0.740"},{"v":0.71,"d":"0.710"},0,null,"alpha-Phenylethylamine_alpha-Methylbenzylamine","Central"]
[917,121.08915,"C8H11N","N,N-Dimethylaniline",null,5.8504096831269266,null,null,"KEGG_Metacyc_HMDB",null,null,"C02846",null,"HMDB01020","NN-DIMETHYLANILINE","121-69-7",7074,5949,"JLTDJTHDQAWBAV-UHFFFAOYSA-N","CN(C)c1ccccc1",2.08,0.56,{"v":9.9990000999900015E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},121.09,0,1,null,5,{"$nulls":13},{"v":1.96,"d":"1.960"},{"v":2.08,"d":"2.080"},2.081,0,null,"Dimethylaminobenzene_N,N-Dimethylbenzenamine",{"$nulls":6},"Humancyc"]
[919,121.08915,"C8H11N","2,4-Dimethylaniline",null,6.3025944469770065,null,null,"KEGG",null,null,"C11003",{"$nulls":3},"95-68-1",917,null,"CZZZABOKJQXEBO-UHFFFAOYSA-N","Cc1ccc(N)c(C)c1",2.17,0.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,121.09,1,1,{"$nulls":15},{"v":2.09,"d":"2.090"},{"v":2.17,"d":"2.170"},2.171,0,null,"2,4-DMA"]
[920,121.08915,"C8H11N","2,6-Dimethylaniline",null,6.3026197399507,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982+C11004","C11004",{"$nulls":3},"87-62-7",956,null,"UFFBMTHBGFGIHF-UHFFFAOYSA-N","Cc1cccc(C)c1N",2.17,1.31,{"v":1.9952225050461358E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,121.09,1,1,null,4.3,{"$nulls":13},{"v":2.14,"d":"2.140"},{"v":2.17,"d":"2.170"},2.171,0,null,"2,6-DMA_2,6-Xylidine",{"$nulls":6},"hsa","dme"]
[921,121.08915,"C8H11N","N-Ethylaniline",null,6.00295414423061,null,null,"KEGG",null,null,"C14455",{"$nulls":3},"103-69-5",null,null,"OJGMBLNIHDZDGS-UHFFFAOYSA-N","CCNc1ccccc1",1.8,0.4,{"v":7.9426514400130844E-5,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.008,121.09,1,1,null,4.9,{"$nulls":13},{"v":1.7,"d":"1.700"},{"v":1.8,"d":"1.800"},1.803,0,null,"N-Ethylbenzenamine"]
[922,121.97128,"C2H7AsO","Dimethylarsinousacid",null,7.089450582518165,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12216","DIMETHYLARSINOUS-ACID",null,23808,null,"VDEGQTCMQUFPFH-UHFFFAOYSA-N","C[As](C)O",0.62,0.62,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":2.5112556326146204E-4,"d":"0.00"},0,0,0,0.008,121.97,1,1,null,-3.8,{"$nulls":5},{"v":12.6,"d":"12.60"},{"$nulls":7},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[923,121.98601,"C3H6OS2","xanthate",null,5.987884958777017,null,null,"Metacyc",{"$nulls":5},"XANTHATE",{"$nulls":3},"ZOOODBUHSVUZEM-UHFFFAOYSA-M","CCOC(S)=S",1.77,1.04,{"v":0,"d":"0.00"},{"v":0.999999987410746,"d":"1.00"},2,0,0,0.008,121.99,1,0,{"$nulls":7},{"v":1.1,"d":"1.10"},{"$nulls":7},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.013,0]
[924,122.00376,"C3H6O3S","3-Mercaptolactate",null,10.13587791586369,"Central","Amino Acid Metabolism","KEGG_HMDB","Cysteine metabolism","map00270+C05823","C05823",null,"HMDB02127",{"$nulls":3},6499,"OLQOVQTWRIJPRE-REOHCLBHSA-N","OC(CS)C(O)=O",-0.42,-0.62,{"v":1.2589274070563229E-13,"d":"0.00"},{"v":1.1118132698110212,"d":"1.11"},2,0,0,0.025,122,3,3,null,-3.9,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":9.9,"d":"9.90"},{"v":14.6,"d":"14.60"},{"$nulls":5},{"v":-2.19,"d":"-2.190"},{"v":-3.72,"d":"-3.720"},-3.988,0,null,"L-3-Mercaptolactate_(R)-3-Mercaptolactate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[925,122.03678,"C7H6O2","Benzoate",{"v":6.06,"d":"6.06000"},7.789153258971987,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__Benzoate degradation via CoA ligation__Alkaloid biosynthesis II","map00360+C00180","C00180",null,"HMDB01870","BENZOATE","65-85-0",3029,1297,"WPYMKLBDIGXBTP-UHFFFAOYSA-N","OC(=O)c1ccccc1",1.63,1.53,{"v":0,"d":"0.00"},{"v":0.9999874109043694,"d":"1.00"},1,1,0,0.008,122.04,1,2,{"$nulls":7},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":0.19,"d":"0.190"},{"v":-1.48,"d":"-1.480"},-1.882,0,null,"Benzoic acid_Benzenecarboxylic acid_Phenylformic acid_Dracylic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[926,122.03678,"C7H6O2","4-Hydroxybenzaldehyde",null,6.7953217118670475,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Bisphenol A degradation__Toluene and xylene degradation","map00362+C00633","C00633",null,"HMDB11718","4-HYDROXYBENZALDEHYDE","123-08-0",1857,null,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","Oc1ccc(C=O)cc1",1.38,1.38,{"v":1.1924354052777774E-16,"d":"0.00"},{"v":0.9804376961274205,"d":"0.98"},1,1,0,0.008,122.04,1,2,null,-7.1,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.38,"d":"1.380"},{"v":1.04,"d":"1.040"},-0.187,0,null,"p-Hydroxybenzaldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[927,122.03678,"C7H6O2","3-Hydroxybenzaldehyde",null,6.357540007584631,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C03067","C03067",null,null,"3-OH-BENZALDEHYDE","100-83-4",1537,null,"IAVREABSGIHHMO-UHFFFAOYSA-N","OC1=CC=CC(C=O)=C1",1.44,1.38,{"v":1.079432823472427E-15,"d":"0.00"},{"v":0.5573116337622925,"d":"0.56"},1,1,0,0.008,122.04,1,2,null,-6,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":8.9,"d":"8.90"},{"$nulls":7},{"v":1.38,"d":"1.380"},{"v":1.37,"d":"1.370"},1.056,0,{"$nulls":10},"Yeastcyc"]
[928,122.03678,"C7H6O2","Salicylaldehyde",null,6.138712969601061,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06202","C06202",null,null,"SALICYLALDEHYDE","90-02-8",9005,null,"SMQUZDBALVYZAC-UHFFFAOYSA-N","Oc1ccccc1C=O",2.03,2.03,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.7992399910868981,"d":"0.80"},1,1,0,0.008,122.04,1,2,null,-2.8,{"$nulls":5},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":2.03,"d":"2.030"},{"v":1.99,"d":"1.990"},{"v":1.35,"d":"1.350"},0,null,"o-Hydroxybenzaldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[929,122.03678,"C7H6O2","Tropolone",null,7.357551733323235,null,null,"KEGG_Metacyc",null,null,"C15474",null,null,"CPD-7024","533-75-5",null,null,"MDYOLVRUBBJPFM-UHFFFAOYSA-N","OC1=CC=CC=CC1=O",1.09,1.09,{"v":1.4252855792044753E-15,"d":"0.00"},{"v":0.9804376961274205,"d":"0.98"},0,1,0,0.008,122.04,1,2,null,-6.1,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.08,"d":"1.080"},{"v":0.71,"d":"0.710"},-0.653,0]
[930,122.03678,"C7H6O2","methyl-1,4-benzoquinone",null,6.352874440396814,null,null,"Metacyc",{"$nulls":5},"CPD0-1156",{"$nulls":3},"VTWDKFNVVLAELH-UHFFFAOYSA-N","CC1=CC(=O)C=CC1=O",1.79,1.42,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},122.04,0,2,null,-7.6,{"$nulls":13},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},0,{"$nulls":11},"Ecocyc"]
[931,122.04801,"C6H6N2O","Nicotinamide",{"v":6.87,"d":"6.87000"},7.368585472381792,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","map00760+C00153","C00153",null,"HMDB01406","NIACINAMIDE","98-92-0",7556,1497,"DFPAKSUCGFBDDF-UHFFFAOYSA-N","NC(=O)c1cccnc1",-0.39,-0.71,{"v":3.981057115591552E-6,"d":"0.00"},{"v":3.9809132225250454E-5,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0,null,"Nicotinic acid amide_Niacinamide_Vitamin PP","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[932,122.04801,"C6H6N2O","Picolinamide",null,7.141115885477533,null,null,"KEGG","Glycerophosphoinositols",null,"C01950",{"$nulls":3},"1452-77-3",8200,null,"IBBMAWULFFBRKK-UHFFFAOYSA-N","NC(=O)c1ccccn1",-0.01,-0.01,{"v":1.5848932932347916E-8,"d":"0.00"},{"v":7.9432192520095566E-6,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,1.2,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":-0.01,"d":"-0.010"},{"v":-0.01,"d":"-0.010"},-0.008,0]
[933,122.04801,"C6H6N2O","Isonicotineamide",null,7.36859402781952,null,null,"KEGG",null,null,"C02421",{"$nulls":4},6031,null,"VFQXVTODMYMSMJ-UHFFFAOYSA-N","NC(=O)c1ccncc1",-0.39,-0.63,{"v":3.1622679764277678E-6,"d":"0.00"},{"v":1.9952225050461402E-5,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0]
[934,122.04801,"C6H6N2O","E-pyridine-3-aldoxime",null,7.396018853851196,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"EPYRIDALDOX",{"$nulls":3},"YBKOPFQCLSPTPV-YVMONPNESA-N","ON=CC1=CN=CC=C1",0.37,-0.19,{"v":1.9977343914145496E-5,"d":"0.00"},{"v":0.9843983377581704,"d":"0.98"},1,1,0,0.008,122.05,1,3,null,4.3,{"v":1.4,"d":"1.40"},{"$nulls":4},{"v":7.2,"d":"7.20"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.03,"d":"0.030"},-1.253,0]
[935,122.05791,"C4H10O4","Erythritol",null,9.65637715604598,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00503",null,"HMDB02994","ERYTHRITOL","149-32-6",4840,140,"UNXHWFMMPAWVPI-UHFFFAOYSA-N","OC[C@H](O)[C@H](O)CO",-2.47,-2.47,{"v":2.632455532031476E-12,"d":"0.00"},{"v":1.054793880466614E-4,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":-2.47,"d":"-2.470"},{"v":-2.47,"d":"-2.470"},-2.469,0,null,"Erythrol_Phycitol_Phycite_Erythrite"]
[936,122.05791,"C4H10O4","D-Threitol",null,9.65637715604598,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB04136","CPD-6995","2319-57-5",42090,null,"UNXHWFMMPAWVPI-QWWZWVQMSA-N","OC[C@@H](O)[C@H](O)CO",-2.47,-2.47,{"v":2.632455532031476E-12,"d":"0.00"},{"v":1.054793880466614E-4,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":-2.47,"d":"-2.470"},{"v":-2.47,"d":"-2.470"},-2.469,0]
[937,122.07316,"C8H10O","Phenylethyl alcohol",null,6.131215550510647,"Central","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism","map00360+C05853","C05853",null,null,"CPD-7035","60-12-8",8096,null,"WRMNZCZEMHIOCP-UHFFFAOYSA-N","OCCc1ccccc1",1.49,1.49,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":1.2589252533048668E-7,"d":"0.00"},2,1,0,0.008,122.07,1,1,null,-2.4,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.495,0,null,"Phenethyl alcohol_2-phenylethanol","Central","TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme"]
[938,122.07316,"C8H10O","4-Methylbenzyl alcohol",null,6.266082527186573,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C06757","C06757",null,null,"4-METHYLBENZYL-ALCOHOL","589-18-4",1895,null,"KMTDMTZBNYGUNX-UHFFFAOYSA-N","Cc1ccc(CO)cc1",1.72,1.72,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,null,"alpha-Hydroxy-p-xylene_4-Tolylcarbinol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[939,122.07316,"C8H10O","3-Methylbenzyl alcohol",null,6.266082527186573,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07216","C07216",null,null,"3-METHYLBENZYL-ALCOHOL","587-03-1",null,null,"JJCKHVUTVOPLBV-UHFFFAOYSA-N","Cc1cccc(CO)c1",1.72,1.72,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[940,122.07316,"C8H10O","(S)-1-Phenylethanol",null,6.3096247429419305,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C11348","C11348",null,null,"S-1-PHENYLETHANOL","1445-91-6",370,null,"WAPNOHKVXSQRPX-ZETCQYMHSA-N","C[C@H](O)c1ccccc1",1.62,1.62,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.5848906805786604E-6,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0,null,"(S)-1-Phenethyl alcohol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[941,122.07316,"C8H10O","4-Ethylphenol",null,5.879338828050702,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","map00363+C13637","C13637",null,null,"CPD-10596","123-07-9",31126,null,"HXDOZKJGKXYMEW-UHFFFAOYSA-N","CCc1ccc(O)cc1",2.63,2.63,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0,null,"p-Ethylphenol"]
[942,122.07316,"C8H10O","[FA (8:3)] 2,4,6-octatrienal",null,5.55902362839935,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000036",{"$nulls":5},"ZUZGMJKUENNLQL-ICDJNDDTSA-N","C/C=C/C=C/C=C/C=O",1.82,1.82,{"v":6.123777856014918e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},122.0731649,0,1,null,-4.212980572,{"$nulls":13},1.815,1.815,1.815,0]
[943,122.07316,"C8H10O","2-Methylbenzyl alcohol",null,6.266082451384556,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622+C07213","C07213",{"$nulls":3},"89-95-2",null,null,"XPNGNIFUDRPBFJ-UHFFFAOYSA-N","Cc1ccccc1CO",1.72,1.72,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[944,122.07316,"C8H10O","2-Ethylphenol",null,5.879338828052433,null,null,"KEGG",null,null,"C14385",{"$nulls":3},"90-00-6",null,null,"IXQGCWUGDFDQMF-UHFFFAOYSA-N","CCc1ccccc1O",2.63,2.63,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0,null,"o-Ethylphenol"]
[945,122.07316,"C8H10O","3-Ethylphenol",null,5.875686446218649,null,null,"KEGG",null,null,"C14386",{"$nulls":3},"620-17-7",null,null,"HMNKTRSOROOSPP-UHFFFAOYSA-N","CCc1cccc(O)c1",2.63,2.63,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},1,1,0,0.008,122.07,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.595,0]
[946,122.07316,"C8H10O","2,4-Dimethylphenol",null,6.071407451290755,null,null,"KEGG",null,null,"C14582",{"$nulls":3},"105-67-9",null,null,"KUFFULVDNCHOFZ-UHFFFAOYSA-N","CC1=CC(=C(C=C1)O)C",{"v":2.7,"d":"2.70"},{"v":2.7,"d":"2.70"},{"v":3.78569952865689e-15,"d":"0.00"},{"v":0.018943157970960738,"d":"0.02"},0,1,0,0.008,122.0731649,1,1,null,-5.421853859,{"$nulls":5},10.71424179,{"$nulls":7},2.697,2.696,2.688,0,null,"1-Hydroxy-2,4-dimethylbenzene"]
[947,122.07316,"C8H10O","R-1-phenylethanol",null,6.3096247429419305,null,null,"Metacyc",{"$nulls":5},"CPD-10595",null,45616,null,"WAPNOHKVXSQRPX-SSDOTTSWSA-N","CC(O)C1=CC=CC=C1",1.62,1.62,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.5848906805786604E-6,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0]
[948,122.07316,"C8H10O","3,4-dimethylphenol",null,6.06987056892268,null,null,"Metacyc",{"$nulls":5},"CPD-10888",null,39839,null,"YCOXTKKNXUZSKD-UHFFFAOYSA-N","CC1=CC=C(O)C=C1C",2.7,2.7,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.030653430031715508,"d":"0.03"},0,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.5,"d":"10.50"},{"$nulls":7},{"v":2.7,"d":"2.700"},{"v":2.7,"d":"2.700"},2.682,0]
[949,122.0844,"C7H10N2","2,4-Diaminotoluene",null,7.3395924253228415,null,null,"KEGG",null,null,"C14401",{"$nulls":3},"95-80-7",null,null,"VOZKAJLKRJDJLL-UHFFFAOYSA-N","Cc1ccc(N)cc1N",0.83,-1.13,{"v":3.9874307190864382E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.016,122.08,2,2,null,5.6,{"v":2.9,"d":"2.90"},{"$nulls":12},{"v":0.49,"d":"0.490"},{"v":0.82,"d":"0.820"},0.829,0]
[950,122.0844,"C7H10N2","2-pyridylethylamine",null,8.626401420920969,null,null,"Metacyc",{"$nulls":5},"CPD-10829",{"$nulls":3},"XPQIPUZPSLAZDV-UHFFFAOYSA-N","NCCC1=CC=CC=N1",0.18,-3.38,{"v":0.7992499909868991,"d":"0.80"},{"v":0,"d":"0.00"},2,1,0,0.008,122.08,1,2,null,9.6,{"v":4,"d":"4.00"},{"$nulls":12},{"v":-2.81,"d":"-2.810"},{"v":-1.94,"d":"-1.940"},-0.495,0]
[951,122.90634,"AsO3","Arsenite",null,7.759364494140188,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsonoacetate degradation __ arsenate reduction (respiratory) __ arsenate detoxification I __ arsenite oxidation (respiratory)",null,"C06697",null,"HMDB11620","CPD-763",null,49900,null,"OWTFKEBRIAXSMO-UHFFFAOYSA-N","[O-][As]([O-])[O-]",-0.86,-0.86,{"v":1.8928720334405817E-15,"d":"0.00"},{"v":1.9987168664268768,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},122.91,0,3,null,-6.2,{"v":-6.2,"d":"-6.20"},{"v":-6.2,"d":"-6.20"},null,null,{"v":1,"d":"1.00"},{"v":6.8,"d":"6.80"},{"v":11.3,"d":"11.30"},{"v":19.5,"d":"19.50"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-1.51,"d":"-1.510"},{"v":-2.77,"d":"-2.770"},0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[952,122.96836,"C2H6BrN","2-bromoethylamine",null,7.574280022419018,null,null,"Metacyc",{"$nulls":5},"2-BROMOETHYLAMINE",{"$nulls":3},"IZQAUUVBKYXMET-UHFFFAOYSA-N","NCCBr",0.15,-2.81,{"v":0.2847472489508012,"d":"0.28"},{"v":0,"d":"0.00"},1,0,0,0.008,122.97,1,1,null,8.6,{"$nulls":13},{"v":-2.55,"d":"-2.550"},{"v":-1.01,"d":"-1.010"},0.075,0]
[953,123.00871,"C3H6NO2Cl","3-Chloro-D-alanine",null,9.416904560940553,null,null,"KEGG_Metacyc",null,null,"C02634",null,null,"3-CHLORO-D-ALANINE",null,1470,null,"ASBJGPTTYPEMLP-UWTATZPHSA-N","N[C@H](CCl)C(O)=O",-2.67,-2.67,{"v":0.24025307335204216,"d":"0.24"},{"v":0.9999999498812792,"d":"1.00"},2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0,{"$nulls":11},"Ecocyc"]
[954,123.00871,"C3H6NO2Cl","3-Chloro-L-alanine",null,9.416904560940553,null,null,"KEGG_Metacyc",null,null,"C02635",null,null,"CHLORALAN-CPD",null,1471,null,"ASBJGPTTYPEMLP-REOHCLBHSA-N","N[C@@H](CCl)C(O)=O",-2.67,-2.67,{"v":0.24025307335204216,"d":"0.24"},{"v":0.9999999498812792,"d":"1.00"},2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0]
[955,123.00871,"C3H6NO2Cl","3-chloro-DL-alanine",null,9.43470452099073,null,null,"Metacyc",{"$nulls":5},"3-CHLORO-DL-ALANINE",{"$nulls":3},"ASBJGPTTYPEMLP-UHFFFAOYSA-N","C(C(C(=O)O)N)Cl",-2.67,-2.67,{"v":0.24725055965216305,"d":"0.25"},{"v":0.9999999494322861,"d":"1.00"},2,0,0,0.016,123.0087061,2,3,null,8.516486842,{"$nulls":5},1.703873342,{"$nulls":7},{"v":-2.67,"d":"-2.670"},-2.699,-3.188,0]
[956,123.00871,"C3H6NO2Cl","2-chloro-L-alanine",null,9.380608861942969,null,null,"Metacyc",{"$nulls":5},"CPD0-1475",{"$nulls":3},"YIQPUJZXAGQSKG-VKHMYHEASA-N","CC(N)(Cl)C(O)=O",-1.75,-2.03,{"v":0.001257342511355292,"d":"0.00"},{"v":0.9999999800473772,"d":"1.00"},1,0,0,0.016,123.01,2,3,null,6.1,{"$nulls":5},{"v":1.3,"d":"1.30"},{"$nulls":7},{"v":-2.12,"d":"-2.120"},{"v":-3.04,"d":"-3.040"},-3.286,0]
[957,123.01427,"C6H5NS","Thien-2-ylacetonitrile",null,6.0495346358164355,null,null,"KEGG",null,null,"C03311",{"$nulls":6},"CLSHQIDDCJTHAJ-UHFFFAOYSA-N","N#CCc1cccs1",1.58,1.58,{"v":7.94328234724279e-18,"d":"0.00"},{"v":5.0093617081359754E-4,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},123.01,0,1,null,-8.1,{"$nulls":5},{"v":12.3,"d":"12.30"},{"$nulls":7},{"v":1.58,"d":"1.580"},{"v":1.58,"d":"1.580"},1.582,0]
[958,123.03203,"C6H5NO2","Nicotinate",{"v":6.97,"d":"6.97000"},8.684529648932616,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","map00760+C00253","C00253",null,"HMDB01488","NIACINE","59-67-6",7559,240,"PVNIIMVLHYAWGP-UHFFFAOYSA-N","OC(=O)c1cccnc1",-0.19,-0.16,{"v":1.5848680739949e-05,"d":"0.00"},{"v":0.9999993690430536,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,4.2,{"$nulls":5},{"v":2.8,"d":"2.80"},{"$nulls":7},{"v":-1.36,"d":"-1.360"},{"v":-2.88,"d":"-2.880"},-3.108,0,null,"Nicotinic acid_Niacin_3-Pyridinecarboxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[959,123.03203,"C6H5NO2","Picolinic acid",{"v":8.33,"d":"8.33000"},8.384368965440785,null,null,"KEGG_Metacyc_HMDB","Glycerophosphoinositols",null,"C10164",null,"HMDB02243","PICOLINATE","98-98-6",8201,null,"SIOXPEMLGUPBBT-UHFFFAOYSA-N","OC(=O)c1ccccn1",-0.86,-0.87,{"v":3.1612779762961771E-4,"d":"0.00"},{"v":0.9999999900000001,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,5.5,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-2.44,"d":"-2.440"},{"v":-2.72,"d":"-2.720"},0,null,"2-Pyridinecarboxylic acid"]
[960,123.03203,"C6H5NO2","Nitrobenzene",null,6.82362812328106,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06813","C06813",null,null,"BENZENE-NO2","98-95-3",7588,null,"LQNUZADURLCDLV-UHFFFAOYSA-N","[O-][N+](=O)c1ccccc1",1.91,1.91,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},123.03,0,2,1,-9.7,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":1.91,"d":"1.910"},{"v":1.91,"d":"1.910"},1.913,0,null,"Nitrobenzol"]
[961,123.03203,"C6H5NO2","Isonicotinic acid",{"v":7.12,"d":"7.12000"},8.686092327714361,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C07446","C07446",{"$nulls":3},"55-22-1",6032,849,"TWBYWOBDOCUKOW-UHFFFAOYSA-N","OC(=O)c1ccncc1",0.15,0.07,{"v":1.9952619168617876E-7,"d":"0.00"},{"v":0.9999949881527824,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,2.3,{"$nulls":5},{"v":3.7,"d":"3.70"},{"$nulls":7},{"v":-1.48,"d":"-1.480"},{"v":-2.93,"d":"-2.930"},{"v":-3.11,"d":"-3.110"},0,{"$nulls":8},"hsa","dme"]
[962,123.04326,"C5H5N3O","Pyrazinamide",null,7.904516783525033,null,null,"KEGG_Metacyc",null,null,"C01956",null,null,"PYRAZINAMIDE","98-96-4",8656,2196,"IPEHBUMCGVEMRF-UHFFFAOYSA-N","NC(=O)c1cnccn1",-1.23,-1.23,{"v":1.9954208138900218E-10,"d":"0.00"},{"v":7.9426514400130844E-5,"d":"0.00"},1,1,0,0.008,123.04,1,3,null,-0.7,{"v":-4.8,"d":"-4.80"},{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":13.1,"d":"13.10"},{"$nulls":7},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.226,0,null,"Pyrazinoic acid amide",null,"Trypanocyc",{"$nulls":7},"Ecocyc"]
[963,123.06841,"C7H9NO","2-amino-4-methylphenol",null,7.030860584631586,null,null,"Metacyc",{"$nulls":5},"CPD-7366",{"$nulls":3},"ZMXYNJXDULEQCK-UHFFFAOYSA-N","CC1=CC(N)=C(O)C=C1",1.45,0.13,{"v":5.0116211603181977E-5,"d":"0.00"},{"v":0.019562303872579553,"d":"0.02"},0,1,0,0.016,123.07,2,2,null,4.7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.7,"d":"10.70"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.35,"d":"1.350"},1.345,0]
[964,123.06841,"C7H9NO","2-amino-m-cresol",null,7.028499414697757,null,null,"Metacyc",{"$nulls":5},"CPD-9130",{"$nulls":3},"FEDLEBCVFZMHBP-UHFFFAOYSA-N","CC1=CC=CC(O)=C1N",1.45,0.4,{"v":2.5118233374599877E-5,"d":"0.00"},{"v":0.030653430031715508,"d":"0.03"},0,1,0,0.016,123.07,2,2,null,4.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.5,"d":"10.50"},{"$nulls":7},{"v":1.32,"d":"1.320"},{"v":1.35,"d":"1.350"},{"v":1.34,"d":"1.340"},0]
[965,123.06841,"C7H9NO","4-hydroxylaminotoluene",null,6.4335576902695495,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9146",{"$nulls":3},"AGJOAIMUXIQLCN-UHFFFAOYSA-N","CC1=CC=C(NO)C=C1",0.99,1.99,{"v":0.000500936172808861,"d":"0.00"},{"v":1.0455161838226786E-6,"d":"0.00"},1,1,0,0.016,123.07,2,2,null,5.7,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":2,"d":"2.000"},{"v":2,"d":"2.000"},1.995,0]
[966,123.06841,"C7H9NO","6-amino-m-cresol",null,7.026185428333621,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9147",{"$nulls":3},"HCPJEHJGFKWRFM-UHFFFAOYSA-N","CC1=CC=C(N)C(O)=C1",1.45,-0.02,{"v":7.9426514401130844E-5,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.016,123.07,2,2,null,4.9,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.35,"d":"1.350"},1.338,0]
[967,123.95055,"CH5AsO2","Methylarsonite",null,8.529877360140766,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12259","METHYLARSONITE",null,17826,null,"OXBIRPQQKCQWGV-UHFFFAOYSA-N","C[As](O)O",-1,-1,{"v":6.324555320336739e-15,"d":"0.00"},{"v":0.7152543359398793,"d":"0.72"},0,0,0,0.016,123.95,2,2,null,-5.5,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":8.6,"d":"8.60"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-1,"d":"-1.000"},{"v":-1.02,"d":"-1.020"},-1.502,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[968,123.98303,"C2H4O4S","Sulfoacetaldehyde",null,8.620738023819715,"Central","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430+C00593","C00593",null,null,"SULFOACETALDEHYDE","32797-12-9",9345,null,"JTJIXCMSHWPJJE-UHFFFAOYSA-N","OS(=O)(=O)CC=O",-1.18,-3.56,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":1.0000025118601694,"d":"1.00"},2,0,0,0.008,123.98,1,4,null,-7.4,{"$nulls":5},{"v":-1.7,"d":"-1.70"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-3.56,"d":"-3.560"},{"v":-3.56,"d":"-3.560"},-3.561,0,null,"2-Sulfoacetaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[969,123.99255,"C2H5O4P","Phosphonoacetaldehyde",null,9.84398544252582,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C03167","C03167",null,null,"CPD-551",null,8155,null,"YEMKIGUKNDOZEG-UHFFFAOYSA-N","OP(O)(=O)CC=O",-1.87,-3.57,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.8631930738673232,"d":"1.86"},2,0,0,0.016,123.99,2,4,null,-7.3,{"$nulls":5},{"v":1.7,"d":"1.70"},{"v":8.2,"d":"8.20"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.16,"d":"-4.160"},{"v":-4.24,"d":"-4.240"},-5.034,0,null,"2-Phosphonoacetaldehyde","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[970,124.00166,"C3H8OS2","6-S-acetyl-dihydrolipoate",null,6.784951568190684,null,null,"Metacyc",{"$nulls":5},"6-S-ACETYL-DIHYDROLIPOATE",{"$nulls":3},"DENGDVFMBXPISV-UHFFFAOYSA-N","CC(O)SCS",0.87,0.69,{"v":7.943283606161924e-13,"d":"0.00"},{"v":0.16634151187241877,"d":"0.17"},2,0,0,0.016,124,2,1,null,-3.1,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.613,0]
[971,124.00166,"C3H8OS2","Dimercaprol",null,7.393366889787854,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02924",null,null,"23-DIMERCAPTOPROPAN-1-OL","59-52-9",null,2278,"WQABCVAJNWAXTE-UHFFFAOYSA-N","OCC(S)CS",0.21,0.21,{"v":1.5848936021365615E-12,"d":"0.00"},{"v":0.2390466712846507,"d":"0.24"},2,0,0,0.024,124,3,1,null,-2.8,{"v":-9.6,"d":"-9.60"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":10.4,"d":"10.40"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.115,0,null,"2,3-Mercaptopropanol_2,3-Dimercapto-1-propanol_British anti-lewisite"]
[972,124.01605,"C6H4O3","2-Hydroxy-1,4-benzoquinone",null,7.135543475187152,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,4-Dichlorobenzene degradation","map00361+C07103","C07103",null,null,"HYDROXYBENZOQUINONE",null,1112,null,"GPLIMIJPIZGPIF-UHFFFAOYSA-N","OC1=CC(=O)C=CC1=O",0.51,0.51,{"v":1.00009999999999E-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,0,0,0.008,124.02,1,3,null,-5,{"v":-9,"d":"-9.00"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":0.51,"d":"0.510"},{"v":0.5,"d":"0.500"},{"v":0.46,"d":"0.460"},0,null,"Hydroxybenzoquinone",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[973,124.01941,"C3H8O3S","propanesulfonate",null,7.716061354193811,null,null,"Metacyc",{"$nulls":5},"CPD-10435",{"$nulls":3},"KCXFHTAICRTXLI-UHFFFAOYSA-N","CCCS(O)(=O)=O",-0.27,-2.3,{"v":0,"d":"0.00"},{"v":0.9999999999205672,"d":"1.00"},2,0,0,0.008,124.02,1,3,{"$nulls":7},{"v":-1.1,"d":"-1.10"},{"$nulls":7},{"v":-2.31,"d":"-2.310"},{"v":-2.31,"d":"-2.310"},-2.305,0]
[974,124.02728,"C5H4N2O2","pyrazinoate",{"v":8.34,"d":"8.34000"},9.393245622408267,null,null,"Metacyc",{"$nulls":5},"PYRAZINOIC-ACID",{"$nulls":3},"NIPZZXUFJPQHNH-UHFFFAOYSA-M","OC(=O)c1cnccn1",-0.42,-0.75,{"v":1.000251188543151E-10,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},1,1,0,0.008,124.03,1,4,null,-1,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-2.47,"d":"-2.470"},{"v":-3.81,"d":"-3.810"},-3.944,0,{"$nulls":3},"Trypanocyc",{"$nulls":7},"Ecocyc"]
[975,124.02893,"C3H9O3P","propylphosphonate",null,8.471602505562155,null,null,"Metacyc",{"$nulls":5},"CPD0-1076",{"$nulls":3},"NSETWVJZUWGCKE-UHFFFAOYSA-M","CCCP(O)(O)=O",-0.61,-1.94,{"v":0,"d":"0.00"},{"v":1.8336624060877074,"d":"1.83"},2,0,0,0.016,124.03,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},-3.418,0]
[976,124.03244,"C7H5FO","3-fluorobenzaldehyde",null,5.949594527170202,null,null,"Metacyc",{"$nulls":5},"CPD-8780",{"$nulls":3},"PIKNVEVCWAAOMJ-UHFFFAOYSA-N","FC1=CC(C=O)=CC=C1",1.86,1.83,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},124.03,0,1,null,-7.1,{"$nulls":13},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.828,0]
[977,124.05243,"C7H8O2","o-Methoxyphenol",null,6.345009812424016,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C01502",null,"HMDB01398","CPD-400","90-05-1",5549,6217,"LHGVFZTZFXWLCP-UHFFFAOYSA-N","COc1ccccc1O",1.51,1.51,{"v":2.053253646518426e-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},1,1,0,0.008,124.05,1,2,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.51,"d":"1.510"},{"v":1.51,"d":"1.510"},1.469,0,null,"Guaiacol_Catechol monomethyl ether",{"$nulls":6},"Humancyc"]
[978,124.05243,"C7H8O2","4-Methylcatechol",null,6.722092337670828,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622+C06730","C06730",null,"HMDB00873","4-METHYLCATECHOL","452-86-8",1897,5834,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","Cc1ccc(O)c(O)c1",1.88,1.88,{"v":1.1321445781074652E-15,"d":"0.00"},{"v":0.20085999891410178,"d":"0.20"},0,1,0,0.016,124.05,2,2,null,-6.2,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.773,0,null,"3,4-Dihydroxytoluene_1,2-Dihydroxy-4-methylbenzene_4-Methyl-1,2-benzenediol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[979,124.05243,"C7H8O2","3-Hydroxybenzyl alcohol",null,6.943413173960739,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C03351","C03351",null,null,"3-OH-BENZYL-ALCOHOL","620-24-6",1540,null,"OKVJCVWFVRATSG-UHFFFAOYSA-N","OCc1cccc(O)c1",0.9,0.9,{"v":1.585893192458599e-12,"d":"0.00"},{"v":0.28474787990774764,"d":"0.28"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.4,"d":"9.40"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.751,0,null,"3-Hydroxybenzenemethanol",{"$nulls":8},"Yeastcyc"]
[980,124.05243,"C7H8O2","Salicyl alcohol",null,6.965786385133595,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02323",null,null,"CPD-173","90-01-7",9004,null,"CQRYARSYNCAZFO-UHFFFAOYSA-N","OCc1ccccc1O",0.9,0.9,{"v":1.265234985237383E-12,"d":"0.00"},{"v":0.11181656410572063,"d":"0.11"},1,1,0,0.016,124.05,2,2,null,-2.9,{"v":-5.2,"d":"-5.20"},{"$nulls":4},{"v":9.9,"d":"9.90"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.853,0,null,"Saligenin_2-Hydroxybenzyl alcohol_2-(Hydroxymethyl)phenol",{"$nulls":9},"Ecocyc"]
[981,124.05243,"C7H8O2","2,3-Dihydroxytoluene",null,6.717487107150561,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622+C02923","C02923",null,null,"CPD-111","488-17-5",887,null,"PGSWEKYNAOWQDF-UHFFFAOYSA-N","Cc1cccc(O)c1O",1.88,1.88,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":0.20085999891410178,"d":"0.20"},0,1,0,0.016,124.05,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.782,0,null,"3-Methylcatechol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[982,124.05243,"C7H8O2","Orcinol",null,6.681943216501021,null,null,"KEGG_Metacyc","orcinol degradation",null,"C00727",null,null,"ORCINOL-CPD","504-15-4",7780,null,"OIPPWFOQEKKFEE-UHFFFAOYSA-N","CC1=CC(O)=CC(O)=C1",1.95,1.88,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.5078806838503303,"d":"0.51"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9,"d":"9.00"},{"v":11.1,"d":"11.10"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.598,0,null,"5-Methyl-1,3-benzenediol_5-Methylresorcinol_3,5-Toluenediol_3,5-Dihydroxytoluene"]
[983,124.05243,"C7H8O2","4-hydroxybenzyl alcohol",null,6.948744896627116,null,null,"Metacyc",{"$nulls":5},"4-HYDROXY-BENZYL-ALCOHOL","623-05-2",null,null,"BVJSUAQZOZWCKN-UHFFFAOYSA-N","OCC1=CC=C(O)C=C1",0.93,0.9,{"v":1.585893192458599e-12,"d":"0.00"},{"v":0.2402537043089885,"d":"0.24"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.5,"d":"9.50"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.778,0]
[984,124.05243,"C7H8O2","4-methylresorcinol",null,6.70464639305956,null,null,"Metacyc",{"$nulls":5},"4-METHYLRESORCINOL",{"$nulls":3},"FNYDIAAMUCQQDE-UHFFFAOYSA-N","CC1=CC=C(O)C=C1O",1.95,1.88,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.3401305877583114,"d":"0.34"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":11.2,"d":"11.20"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.692,0]
[985,124.06366,"C6H8N2O","Methylimidazole acetaldehyde",null,6.54928442614655,"Central","Amino Acid Metabolism","KEGG_HMDB","Histidine metabolism","map00340+C05827","C05827",null,"HMDB04181",null,"19639-03-3",19063,null,"GCQHUBANENYTLB-UHFFFAOYSA-N","Cn1cnc(CC=O)c1",-0.06,-1.11,{"v":1.9912891707283505E-3,"d":"0.00"},{"v":5.0116211602181875E-5,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},124.06,0,2,null,6.3,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":13.3,"d":"13.30"},{"$nulls":7},{"v":-0.72,"d":"-0.720"},{"v":-0.09,"d":"-0.090"},-0.057,0,null,"1-Methylimidazole-4-acetaldehyde_Methylimidazoleacetaldehyde","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[986,124.06366,"C6H8N2O","N-Propanoylimidazole",null,6.85235723544108,null,null,"KEGG",null,null,"C03007",{"$nulls":3},"4122-52-5",7335,null,"GDBUORNHWAZSNU-UHFFFAOYSA-N","CCC(=O)n1ccnc1",-0.12,-0.19,{"v":7.9432762888630321E-7,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},124.06,0,2,null,2.9,{"v":-4.6,"d":"-4.60"},{"$nulls":12},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.125,0,null,"N-Propionylimidazole"]
[987,124.08882,"C8H12O","[FA (8:2)] 2,4-octadienal",null,5.271087855892257,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000034",{"$nulls":5},"DVVATNQISMINCX-YTXTXJHMSA-N","CCC/C=C/C=C/C=O",2.18,2.18,{"v":7.304416200070041e-14,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},124.088815,0,1,null,-4.136414489,{"$nulls":13},2.177,2.177,2.177,0]
[988,124.08882,"C8H12O","[FA (8:2)] 5,7-octadienal",null,5.2022755381944785,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000035",{"$nulls":5},"DAGXMELQLQNAGN-ONEGZZNKSA-N","C=C/C=C/CCCC=O",1.88,1.88,{"v":1.136189498786766E-16,"d":"0.00"},{"v":5.2278115384092968E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},124.088815,0,1,null,-6.944549229,{"$nulls":5},15.28167985,{"$nulls":7},1.876,1.876,1.876,0]
[989,125.01467,"C2H7NO3S","Taurine",{"v":12.36,"d":"12.36000"},10.392794235499615,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Taurine and hypotaurine metabolism","map00120+C00245","C00245",null,"HMDB00251","TAURINE","107-35-7",9406,31,"XOAAWQZATWQOTB-UHFFFAOYSA-N","NCCS(O)(=O)=O",-2.85,-2.85,{"v":0.6661394245831225,"d":"0.67"},{"v":0.9999999999683772,"d":"1.00"},2,0,0,0.016,125.01,2,4,null,9.3,{"$nulls":5},{"v":-1.5,"d":"-1.50"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.994,0,null,"2-Aminoethanesulfonic acid_Aminoethylsulfonic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[990,125.02418,"C2H8NO3P","(2-Aminoethyl)phosphonate",null,10.605791275984814,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440+C03557","C03557",null,"HMDB11747","CPD-1106","2041-14-7",172,null,"QQVDJLLNRSOCEL-UHFFFAOYSA-N","NCCP(O)(O)=O",-3.07,-3.07,{"v":0.9617134961177453,"d":"0.96"},{"v":1.8881841985991075,"d":"1.89"},2,0,0,0.024,125.02,3,4,null,10.4,{"$nulls":5},{"v":1.5,"d":"1.50"},{"v":8.1,"d":"8.10"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-2.86,"d":"-2.860"},-2.458,0,null,"2-Aminoethylphosphonate_Ciliatine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[991,125.02418,"C2H8NO3P","D-(1-Aminoethyl)phosphonate",null,10.532182136288665,null,null,"KEGG",null,null,"C03782",{"$nulls":3},"6323-97-3",null,null,"UIQSKEDQPSEGAU-UWTATZPHSA-N","C[C@H](N)P(O)(O)=O",-2.63,-2.63,{"v":0.9406490568972323,"d":"0.94"},{"v":1.9921193155187125,"d":"1.99"},1,0,0,0.024,125.02,3,4,null,10.2,{"$nulls":5},{"v":-0.2,"d":"-0.20"},{"v":6.9,"d":"6.90"},{"$nulls":6},{"v":-2.58,"d":"-2.580"},{"v":-2.07,"d":"-2.070"},-2.001,0,null,"D-(1-Aminoethyl)phosphonic acid"]
[992,125.04768,"C6H7NO2","N-Ethylmaleimide",null,6.8153770236648805,null,null,"KEGG_Metacyc",null,null,"C02441",null,null,"N-ETHYLMALEIMIDE","128-53-0",7269,null,"HDFGOPSGAURCEO-UHFFFAOYSA-N","CCN1C(=O)C=CC1=O",-0.06,-0.06,{"v":5.011872336272463e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},125.05,0,2,null,-4.3,{"$nulls":13},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.055,0,{"$nulls":11},"Ecocyc"]
[993,125.04768,"C6H7NO2","3-Hydroxyaminophenol",null,7.160654048068174,null,null,"KEGG_Metacyc",null,null,"C14602",null,null,"3-HYDROXYAMINOPHENOL",null,34336,null,"NAKOPKHXTPVJIZ-UHFFFAOYSA-N","ONc1cccc(O)c1",1.18,1.18,{"v":6.3091755213379744E-5,"d":"0.00"},{"v":0.200764491155941,"d":"0.20"},1,1,0,0.024,125.05,3,3,null,4.8,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.073,0,null,"3-Hydroxylaminophenol"]
[994,125.04768,"C6H7NO2","Aminohydroquinone",null,7.91957805857582,null,null,"KEGG_Metacyc",null,null,"C14604",null,null,"AMINOHYDROQUINONE",null,13769,null,"SBXKRBZKPQBLOD-UHFFFAOYSA-N","Nc1cc(O)ccc1O",0.54,-0.02,{"v":7.9432192542684817E-6,"d":"0.00"},{"v":0.07421811560591349,"d":"0.07"},0,1,0,0.024,125.05,3,3,null,3.9,{"v":-5.9,"d":"-5.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":10.1,"d":"10.10"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":0.53,"d":"0.530"},{"v":0.54,"d":"0.540"},0.505,0]
[995,125.04768,"C6H7NO2","N-Furfurylformamide",null,6.8805988281272406,null,null,"KEGG",null,null,"C02854",{"$nulls":6},"RAZUCHVCRRKTKX-UHFFFAOYSA-N","O=CNCc1ccco1",-0.07,-0.07,{"v":1.002511886331509E-10,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},2,1,0,0.008,125.05,1,1,null,-1,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},-0.071,0]
[996,125.05891,"C5H7N3O","5-Methylcytosine",null,8.38586804131749,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C02376","C02376",null,"HMDB02894","CPD0-2018","554-01-8",2094,3247,"LRSASMSXMSNRBT-UHFFFAOYSA-N","CC1=C(N)NC(=O)N=C1",-0.75,-1.21,{"v":6.3411564099377452E-6,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,1,0,0.016,125.06,2,3,null,3.8,{"v":1.5,"d":"1.50"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":-0.76,"d":"-0.760"},{"v":-0.75,"d":"-0.750"},-0.783,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[997,125.05891,"C5H7N3O","2-O-Methylcytosine",null,6.948995802274209,null,null,"HMDB",{"$nulls":4},"HMDB04339",{"$nulls":4},"DHYLZDVDOQLEAQ-UHFFFAOYSA-N","COC1=NC=CC(N)=N1",0.34,-0.82,{"v":7.9426515031088193E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,125.06,1,4,null,4.9,{"v":-3.2,"d":"-3.20"},{"$nulls":12},{"v":0.24,"d":"0.240"},{"v":0.34,"d":"0.340"},0.336,0]
[1023,126.0317,"C6H6O3","2-oxohexa-4,5-cyclopropyl-5-enoate",null,8.012273440352244,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9735",{"$nulls":3},"IZYQYTLECIJWMX-UHFFFAOYSA-M","OC(=O)C(=O)C1CC1=C",0.93,0.26,{"v":1.584893192461111e-19,"d":"0.00"},{"v":0.9999987418705013,"d":"1.00"},2,0,0,0.008,126.03,1,3,null,-9.8,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":18.1,"d":"18.10"},{"$nulls":6},{"v":-1.55,"d":"-1.550"},{"v":-2.67,"d":"-2.670"},-2.742,0]
[1064,127.97957,"C3H6OCl2","1,3-Dichloro-2-propanol",null,6.410009777945117,null,null,"KEGG",null,null,"C14399",{"$nulls":3},"96-23-1",null,null,"DEWLEGDTCGBNGU-UHFFFAOYSA-N","C(C(CCl)O)Cl",0.87,0.87,{"v":3.821368505784516e-13,"d":"0.00"},{"v":2.6009144304111081E-5,"d":"0.00"},2,0,0,0.008,127.9795702,1,1,null,-3.41778108,{"$nulls":5},13.58486264,{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0]
[1097,128.08373,"C7H12O2","[FA (3:2/4:0)] 2-isopropyl-2E-butenoic acid",null,7.115319688492898,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020122",{"$nulls":5},"KPEWEFZCRAOPHV-GQCTYLIASA-N","C/C=C(\\C(C)C)/C(=O)O",2.05,2.04,{"v":0,"d":"0.00"},{"v":0.999868420250311,"d":"1.00"},2,0,0,0.008,128.0837296,1,2,{"$nulls":7},5.119246204,{"$nulls":7},1.515,-0.212,-1.323,0]
[1131,129.07898,"C6H11NO2","N4-Acetylaminobutanal",null,6.787694707733689,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C05936","C05936",null,"HMDB04226","CPD-30",null,7386,null,"DDSLGZOYEPKPSJ-UHFFFAOYSA-N","CC(=O)NCCCC=O",-0.96,-0.96,{"v":2.511887689804036e-10,"d":"0.00"},{"v":2.0952583239051218E-6,"d":"0.00"},4,0,0,0.008,129.08,1,2,null,-0.6,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":14.7,"d":"14.70"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-0.96,"d":"-0.960"},-0.962,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[1196,130.09938,"C7H14O2","Isoamyl  acetate",null,5.474353959273226,null,null,"KEGG",null,null,"C12296",{"$nulls":3},"123-92-2",31725,null,"MLFHJEHSLIIPHL-UHFFFAOYSA-N","CC(C)CCOC(C)=O",1.53,1.53,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},130.1,0,1,null,-7,{"$nulls":13},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.533,0]
[1222,131.06948,"C4H9N3O2","Creatine",null,12.279833830562033,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00300","C00300",null,"HMDB00064","CREATINE","57-00-1",3909,7,"CVSVTCORWBXHQV-UHFFFAOYSA-N","CN(CC(O)=O)C(N)=N",-3.1,-3.29,{"v":0.9996020512563261,"d":"1.00"},{"v":0.9999968377323398,"d":"1.00"},2,0,0,0.023,131.07,3,5,null,12.4,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-3.1,"d":"-3.100"},{"v":-3.1,"d":"-3.100"},-3.099,0,null,"alpha-Methylguanidino acetic acid_Methylglycocyamine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[1263,132.04226,"C5H8O4","Dimethylmalonicacid",null,9.840542592290669,null,null,"HMDB",{"$nulls":4},"HMDB02001",{"$nulls":3},6425,"OREAFAJWWJHCOT-UHFFFAOYSA-N","CC(C)(C(O)=O)C(O)=O",0.77,-0.28,{"v":0,"d":"0.00"},{"v":1.9968473745890738,"d":"2.00"},2,0,0,0.015,132.04,2,4,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":6.5,"d":"6.50"},{"$nulls":6},{"v":-2.17,"d":"-2.170"},{"v":-3.69,"d":"-3.690"},-5.221,0]
[1318,133.07389,"C5H11NO3","1-deoxyxylonojirimycin",null,11.77164737178555,null,null,"Metacyc",{"$nulls":5},"1-DEOXYXYLONOJIRIMYCIN",{"$nulls":3},"RMCNETIHECSPMZ-UHFFFAOYSA-O","OC1CNCC(O)C1O",-2.4,-5.49,{"v":0.2402530733532957,"d":"0.24"},{"v":1.0563280516380758E-4,"d":"0.00"},0,0,0,{"v":0.03,"d":"0.030"},133.07,4,4,null,8.5,{"v":-3.3,"d":"-3.30"},{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-5.08,"d":"-5.080"},{"v":-3.42,"d":"-3.420"},-2.383,0]
[1330,134.03276,"C3H6N2O4","(+)-Ureidoglycolate",null,12.45415661187579,null,null,"KEGG",null,null,"C02766",{"$nulls":3},"103192-53-6",50,null,"NWZYYCVIOKVTII-PVQJCKRUSA-N","NC(=O)N[C@H](O)C(O)=O",-1.95,-2.61,{"v":1.9830003630143407E-13,"d":"0.00"},{"v":1.0001586698757585,"d":"1.00"},2,0,0,{"v":0.03,"d":"0.030"},134.03,4,4,null,-3.8,{"v":-4.4,"d":"-4.40"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":12.8,"d":"12.80"},{"v":15,"d":"15.00"},{"$nulls":5},{"v":-4.47,"d":"-4.470"},{"v":-5.43,"d":"-5.430"},-5.479,0,null,"(R)-Ureidoglycolate"]
[1395,136.05243,"C8H8O2","3-methoxybenzaldehyde",null,5.857852437970664,null,null,"Metacyc",{"$nulls":5},"CPD-8779",{"$nulls":3},"WMPDAIZRQDCGFH-UHFFFAOYSA-N","COC1=CC(C=O)=CC=C1",1.47,1.53,{"v":1.5928364748083286E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},136.05,0,2,null,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":12},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.528,0]
[1402,136.08882,"C9H12O","4-Propylphenol",null,5.497537174503427,null,null,"KEGG",null,null,"C14311",{"$nulls":3},"645-56-7",null,null,"KLSLBUSXWBJMEC-UHFFFAOYSA-N","CCCc1ccc(O)cc1",3.07,3.07,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},2,1,0,0.007,136.09,1,1,null,-5.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":3.07,"d":"3.070"},{"v":3.07,"d":"3.070"},3.051,0]
[1462,137.08406,"C8H11NO","N,N-Dimethylaniline N-oxide",null,9.991426416746851,null,null,"KEGG_Metacyc_HMDB",null,null,"C01183",null,"HMDB01466","NN-DIMETHYLANILINE-N-OXIDE",null,7075,6259,"LKQUDAOAMBKKQW-UHFFFAOYSA-N","C[N+](C)([O-])c1ccccc1",-2.41,-2.58,{"v":1.0000398091322253,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},137.08,0,1,1,4.6,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-2.43,"d":"-2.430"},{"v":-2.41,"d":"-2.410"},-2.408,0,{"$nulls":8},"Humancyc"]
[1498,138.09055,"C6H10N4","Pentylenetetrazole",null,6.756175768134639,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13692",{"$nulls":3},"54-95-5",null,null,"CWRVKFFCRWGWCS-UHFFFAOYSA-N","C1CCc2nnnn2CC1",0.59,0.59,{"v":3.162302778032695e-10,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},138.09,0,3,null,-0.5,{"v":-5.6,"d":"-5.60"},{"$nulls":12},{"v":0.59,"d":"0.590"},{"v":0.59,"d":"0.590"},0.592,0,null,"Pentetrazol"]
[1553,140.05858,"C6H8N2O2","4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol",null,9.722244934962042,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13693",{"$nulls":3},"64603-91-4",null,null,"ZXRVKCBLGJOCEE-UHFFFAOYSA-N","O=C1NOC2=C1CCNC2",-2.38,-3.8,{"v":0.44268836623770813,"d":"0.44"},{"v":0.9998741233057575,"d":"1.00"},0,1,0,0.014,140.06,2,3,null,8.9,{"v":-6.2,"d":"-6.20"},{"v":-7.8,"d":"-7.80"},{"$nulls":3},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":-2.53,"d":"-2.530"},{"v":-2.36,"d":"-2.360"},-2.042,0,null,"THIP_Gaboxadol"]
[1594,141.11536,"C8H15NO","Pelletierine",null,8.476373807909544,null,"Biosynthesis of Secondary Metabolites","KEGG","Alkaloid biosynthesis II","map00960+C06182","C06182",{"$nulls":6},"JEIZLWNUBXHADF-UHFFFAOYSA-N","CC(=O)CC1CCCCN1",0.76,-2.48,{"v":0.8797302262568779,"d":"0.88"},{"v":3.08409977654586e-10,"d":"0.00"},2,0,0,0.007,141.1153641,1,2,null,9.86419302,-7.920154414,{"$nulls":4},18.51087158,{"$nulls":7},-2.449,-1.637,-0.156,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[1624,142.03784,"C5H6N2O3","4-Imidazolone-5-acetate",null,10.108641668976508,"Central","Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","map00340+C05133","C05133",null,null,"5-HYDROXY-4-IMIDAZOLEACETATE",null,1885,null,"HSZJBFGOEAJYFT-UHFFFAOYSA-N","OC(=O)CC1N=CNC1=O",-2.31,-2.31,{"v":3.1621776633305573E-5,"d":"0.00"},{"v":1.0000388141450975,"d":"1.00"},2,0,0,0.014,142.04,2,4,null,4.5,{"$nulls":5},{"v":3,"d":"3.00"},{"v":13.4,"d":"13.40"},{"v":17.3,"d":"17.30"},{"$nulls":5},{"v":-3.16,"d":"-3.160"},{"v":-4.57,"d":"-4.570"},-4.749,0,null,"Imidazolone acetate_(5-Hydroxyimidazole)-4-acetate_5-Hydroxy-4-imidazoleacetate","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[1661,143.04433,"C3H5N5O2","Tet-glycine",null,10.703943642864289,null,null,"KEGG",null,null,"C13738",{"$nulls":3},"138199-51-6",null,null,"UKBRUIZWQZHXFL-UHFFFAOYSA-N","NC(C(O)=O)c1nnnn1",-4.06,-4.06,{"v":0.006270012341685028,"d":"0.01"},{"v":0.9999999960189283,"d":"1.00"},2,0,0,0.014,142.04,2,7,null,6.8,{"v":-3.6,"d":"-3.60"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"$nulls":7},{"v":-4.08,"d":"-4.080"},{"v":-4.68,"d":"-4.680"},{"v":-5.3,"d":"-5.300"},0,null,"5-Tetrazolyl-glycine"]
[1719,144.11503,"C8H16O2","[FA ethyl(6:0)] 2-ethyl-hexanoic acid",null,5.945961648475405,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020087",{"$nulls":5},"OBETXYAYXDNJHR-UHFFFAOYSA-N","CCCCC(CC)C(=O)O",{"v":2.8,"d":"2.80"},2.79,{"v":0,"d":"0.00"},{"v":0.9998605362153887,"d":"1.00"},5,0,0,0.007,144.1150298,1,2,{"$nulls":7},5.144522019,{"$nulls":7},2.285,0.563,-0.563,0]
[1752,145.07389,"C6H11NO3","Isobutyrylglycine",null,8.60806274171078,null,null,"HMDB",{"$nulls":4},"HMDB00730",{"$nulls":3},5698,"DCICDMMXFIELDF-UHFFFAOYSA-N","CC(C)C(=O)NCC(O)=O",-0.09,-0.19,{"v":6.309573444403835e-11,"d":"0.00"},{"v":0.9999875693936635,"d":"1.00"},3,0,0,0.014,145.07,2,3,null,-1.2,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-1.53,"d":"-1.530"},{"v":-3.21,"d":"-3.210"},-3.598,0]
[1795,146.05791,"C6H10O4","(S)-2-Aceto-2-hydroxybutanoate",null,8.367099432064943,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis","map00290+C06006","C06006",null,"HMDB06900","2-ACETO-2-HYDROXY-BUTYRATE","3142-65-2",null,null,"VUQLHQFKACOHNZ-LURJTMIESA-N","CC[C@](O)(C(C)=O)C(O)=O",0.24,-0.01,{"v":1.9960566432035673E-14,"d":"0.00"},{"v":1.000626582413555,"d":"1.00"},3,0,0,0.014,146.06,2,4,null,-4.7,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":12.2,"d":"12.20"},{"v":17.4,"d":"17.40"},{"$nulls":5},{"v":-1.65,"d":"-1.650"},{"v":-3.1,"d":"-3.100"},-3.285,0,null,"(S)-2-Hydroxy-2-ethyl-3-oxobutanoate","Central","TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[1844,147.05316,"C5H9NO4","L-Glutamate",{"v":11.77,"d":"11.77000"},13.74498341573888,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutamate metabolism__Histidine metabolism__D-Glutamine and D-glutamate metabolism__Glutathione metabolism_Butanoate metabolism_C5-Branched dibasic acid metabolism_Porphyrin and chlorophyll metabolism_Nitrogen metabolism","map00330+C00025","C00025",null,"HMDB00148","GLT","56-86-0",6224,19,"WHUUTDBJXJRKMK-VKHMYHEASA-N","N[C@@H](CCC(O)=O)C(O)=O",-3.38,-3.41,{"v":0.7597469266479578,"d":"0.76"},{"v":1.9999799683421324,"d":"2.00"},4,0,0,{"v":0.02,"d":"0.020"},147.05,3,5,null,9.5,{"$nulls":5},{"v":1.9,"d":"1.90"},{"v":4.3,"d":"4.30"},{"$nulls":6},{"v":-4.58,"d":"-4.580"},{"v":-6.32,"d":"-6.320"},-6.936,0,null,"L-Glutamic acid_L-Glutaminic acid_Glutamate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[1860,147.06841,"C9H9NO","Indole-3-carbinol",null,6.6917823671780265,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB05785","CPDQT-428",null,24814,null,"IVYPNXXAYMYVSP-UHFFFAOYSA-N","OCC1=CNC2=CC=CC=C12",1.3,1.3,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":8.4444632461827976E-7,"d":"0.00"},1,2,0,0.014,147.07,2,1,null,-2.7,{"$nulls":5},{"v":15.1,"d":"15.10"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.305,0]
[1925,149.02992,"C8H7NS","Benzyl thiocyanate",null,5.50325479262443,null,null,"KEGG_Metacyc",null,null,"C02660",null,null,"CPD-65","3012-37-1",3055,null,"ABNDFSOIUFLJAH-UHFFFAOYSA-N","N#CSCc1ccccc1",2.51,2.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},149.03,0,1,{"$nulls":15},{"v":2.51,"d":"2.510"},{"v":2.51,"d":"2.510"},2.513,0]
[1928,149.03242,"C4H7NO5","threo-3-Hydroxy-L-aspartate",null,16.65395245353228,null,null,"KEGG_Metacyc",null,null,"C11511",null,null,"THREO-3-HYDROXY-L-ASPARTATE","7298-99-9",10696,null,"YYLQUHNPNCGKJQ-LWMBPPNESA-N","N[C@@H]([C@H](O)C(O)=O)C(O)=O",-4.55,-4.71,{"v":0.5573116337623556,"d":"0.56"},{"v":2.0000170422379164,"d":"2.00"},3,0,0,0.027,149.03,4,6,null,9.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"v":3.4,"d":"3.40"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":-6.45,"d":"-6.450"},{"v":-7.74,"d":"-7.740"},-8.087,0,null,"L-threo-3-Hydroxyaspartate"]
[1992,150.05283,"C5H10O5","alpha-D-Xylose",null,10.61341171517548,null,null,"KEGG",null,null,"C02205",{"$nulls":3},"6763-34-4",10272,null,"SRBFZHDQGSBBOR-LECHCGJUSA-N","O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O",-2.3,-2.3,{"v":7.212679728036834e-13,"d":"0.00"},{"v":0.005162191620790148,"d":"0.01"},0,0,0,0.027,150.05,4,5,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,{"v":11.3,"d":"11.30"},{"v":12.8,"d":"12.80"},{"v":13.8,"d":"13.80"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":-2.3,"d":"-2.300"},{"v":-2.3,"d":"-2.300"},-2.304,0]
[2024,150.10447,"C10H14O","[PR] (-)-Carvone",null,5.674543610569371,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Monoterpenoid biosynthesis__Limonene and pinene degradation","map00902+C01767","C01767","LMPR0102090007",null,"CPD-1089","6485-40-1",86,41072,"ULDHMXUKGWMISQ-SECBINFHSA-N","CC(=C)[C@@H]1CC=C(C)C(=O)C1",2.55,2.55,{"v":1.995262314968843e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},150.1,0,1,null,-4.7,{"$nulls":13},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.553,0,null,"(-)-Carvone_(4R)-Carvone",null,"TBR",null,null,"lma","tcr",null,"dme"]
[2083,151.09971,"C9H13NO","alpha-Methyl-m-tyramine",null,8.26972749077557,null,null,"KEGG",null,null,"C11776",{"$nulls":3},"1075-61-2",null,null,"WTDGMHYYGNJEKQ-UHFFFAOYSA-N","CC(N)Cc1cccc(O)c1",0.94,-1.53,{"v":0.833662469183441,"d":"0.83"},{"v":0.038286503882254706,"d":"0.04"},2,1,0,0.013,151.1,2,2,null,9.7,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":-1.52,"d":"-1.520"},{"v":-0.95,"d":"-0.950"},0.438,0,null,"Gepefrine"]
[2124,152.04734,"C8H8O3","4-Hydroxy-3-methylbenzoicacid",null,7.880858919772078,null,null,"HMDB",{"$nulls":4},"HMDB04815",{"$nulls":4},"LTFHNKUKQYVHDX-UHFFFAOYSA-N","CC1=CC(=CC=C1O)C(O)=O",1.84,1.79,{"v":7.943282347242815e-16,"d":"0.00"},{"v":1.0908839726757174,"d":"1.09"},1,1,0,0.013,152.05,2,3,null,-6.1,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":0.69,"d":"0.690"},{"v":-1.06,"d":"-1.060"},-1.693,0]
[2149,152.12012,"C10H16O","[PR] (1S,4R)-Iso-dihydrocarvone",null,5.621518882170266,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Limonene and pinene degradation","map00903+C11401","C11401","LMPR0102090036",null,"CPD-10040",null,166,41128,"AZOCECCLWFDTAP-DTWKUNHWSA-N","C[C@H]1CC[C@H](CC1=O)C(C)=C",2.7,2.7,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},152.12,0,1,null,-7.4,{"$nulls":13},{"v":2.7,"d":"2.700"},{"v":2.7,"d":"2.700"},2.702,0,null,"(1S,4R)-Iso-dihydrocarvone",null,"TBR",null,null,"lma","tcr",null,"dme"]
[2191,153.04259,"C7H7NO3","4-Nitroanisole",null,7.12750658805139,null,null,"KEGG",null,null,"C07555",{"$nulls":3},"100-17-4",1911,null,"BNUHAJGCKIQFGE-UHFFFAOYSA-N","CNc1ccc(cc1)[N+]([O-])=O",1.39,1.39,{"v":1.0000000031622776,"d":"1.00"},{"v":1.0000000000316227,"d":"1.00"},2,1,0,0.007,152.06,1,3,1,0.5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":1.39,"d":"1.390"},{"v":1.39,"d":"1.390"},1.386,0,null,"p-Nitroanisole"]
[2245,154.09938,"C9H14O2","[FA (9:1)] 6-nonynoic acid",null,5.768506383622903,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030507",{"$nulls":5},"JYHVTTAHMRXBQX-UHFFFAOYSA-N","CCC#CCCCCC(=O)O",2.73,2.71,{"v":0,"d":"0.00"},{"v":0.9999373092134306,"d":"1.00"},6,0,0,0.006,154.0993797,1,2,{"$nulls":7},4.797230946,{"$nulls":7},1.949,0.174,-0.717,0]
[2282,155.01379,"C7H6NOCl","m-Chlorobenzamide",null,6.32498305741386,null,null,"KEGG",null,null,"C11731",{"$nulls":3},"618-48-4",null,null,"MJTGQALMWUUPQM-UHFFFAOYSA-N","NC(=O)c1cccc(Cl)c1",1.43,1.43,{"v":5.011872336021526e-11,"d":"0.00"},{"v":7.9432192520095566E-6,"d":"0.00"},1,1,0,0.006,155.01,1,1,null,-1.3,{"$nulls":5},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":1.43,"d":"1.430"},{"v":1.43,"d":"1.430"},1.428,0,null,"3-Chlorobenzamide"]
[2323,156.03419,"C8H9OCl","4-Chloro-3,5-dimethylphenol",null,5.731729284128421,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14715",{"$nulls":3},"88-04-0",null,null,"OSDLLIBGSJNGJE-UHFFFAOYSA-N","CC1=CC(=CC(=C1Cl)C)O",{"v":3.3,"d":"3.30"},{"v":3.3,"d":"3.30"},{"v":5.476663883337819e-16,"d":"0.00"},{"v":0.384090209279239,"d":"0.38"},0,1,0,0.006,156.0341926,1,1,null,-6.261483912,{"$nulls":5},9.205083871,{"$nulls":7},{"v":3.3,"d":"3.300"},3.294,3.092,0,null,"Chloroxylenol"]
[2370,156.15142,"C10H20O","[PR] beta-Citronellol",null,5.0903484282344404,null,"Lipids: Prenols","KEGG_Lipidmaps","Geraniol degradation","map00281+C09849","C09849","LMPR0102010007",null,null,"106-22-9",10360,41101,"QMVPMAAFGQKVCJ-SNVBAGLBSA-N","C[C@@H](CCO)CCC=C(C)C",2.75,2.75,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":7.9432822841470548E-9,"d":"0.00"},5,0,0,0.006,156.15,1,1,null,-1.9,{"$nulls":5},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":2.75,"d":"2.750"},{"v":2.75,"d":"2.750"},2.752,0,null,"beta-Citronellol_(R)-(+)-Citronellol"]
[2374,156.15142,"C10H20O","(+)-isomenthol",null,5.811031333642605,null,null,"Metacyc","menthol biosynthesis",{"$nulls":4},"CPD-4944",{"$nulls":3},"NOOLISFMXDJSKH-BBBLOLIVSA-N","CC1CCC(C(C1)O)C(C)C",2.66,2.66,{"v":1.553158432557026e-10,"d":"0.00"},{"v":2.820672276331446e-11,"d":"0.00"},1,0,0,0.006,156.1514153,1,1,null,-0.808784241,{"$nulls":5},19.54964737,{"$nulls":7},2.664,2.664,2.664,0]
[2425,158.09429,"C8H14O3","[FA oxo(8:0)] 5-oxo-octanoic acid",null,6.2696195156125505,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060019",{"$nulls":5},"OHGVWVVPDOAZSH-UHFFFAOYSA-N","CCCC(=O)CCCC(=O)O",1.52,1.49,{"v":4.497157005557497e-17,"d":"0.00"},{"v":0.9999515054635243,"d":"1.00"},6,0,0,0.006,158.0942943,1,3,null,-7.34706195,{"$nulls":5},4.685713874,{"$nulls":7},0.645,-1.132,-1.943,0]
[2481,160.01719,"C6H5FO4","2-fluoromuconate",null,10.473029204412365,null,null,"Metacyc",{"$nulls":5},"CPD-10879",{"$nulls":4},"OC(=O)C=CC=C(F)C(O)=O",0.1,-0.24,{"v":0,"d":"0.00"},{"v":1.99998315132026,"d":"2.00"},3,0,0,0.012,160.02,2,4,{"$nulls":7},{"v":3,"d":"3.00"},{"v":4.2,"d":"4.20"},{"$nulls":6},{"v":-3.34,"d":"-3.340"},{"v":-6.12,"d":"-6.120"},-6.623,0]
[2522,160.10994,"C8H16O3","[FA hydroxy(8:0)] 5-hydroxy-octanoic acid",null,6.576445714898406,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050227",{"$nulls":5},"LAWNVEFFZXVKAN-UHFFFAOYSA-N","CCCC(CCCC(=O)O)O",1.31,1.3,{"v":5.888507044928841E-11,"d":"0.00"},{"v":0.9999250797189797,"d":"1.00"},6,0,0,0.012,160.1099444,2,3,null,-1.229994801,{"$nulls":5},{"v":4.874633438,"d":"4.87"},{"v":18.58666119,"d":"18.59"},{"$nulls":6},0.596,-1.172,-2.118,0]
[2551,161.06881,"C6H11NO4","4-Methyl-L-glutamate",null,12.826233167020007,"Central","Carbohydrate Metabolism","KEGG","C5-Branched dibasic acid metabolism","map00660+C06234","C06234",{"$nulls":6},"KRKRAOXTGDJWNI-BKLSDQPFSA-N","CC(C[C@H](N)C(O)=O)C(O)=O",-2.84,-2.86,{"v":0.7597469266479578,"d":"0.76"},{"v":1.9999799477749596,"d":"2.00"},4,0,0,0.019,161.07,3,5,null,9.5,{"$nulls":5},{"v":2,"d":"2.00"},{"v":4.3,"d":"4.30"},{"$nulls":6},{"v":-3.97,"d":"-3.970"},{"v":-5.72,"d":"-5.720"},-6.389,0,null,null,"Central"]
[2573,161.98839,"C6H4O2ClF","5-chloro-3-fluorocatechol",null,6.671212573706995,null,null,"Metacyc",{"$nulls":5},"CPD-10878",{"$nulls":4},"OC1=CC(Cl)=CC(F)=C1O",2.14,2.11,{"v":3.5118864315095815E-16,"d":"0.00"},{"v":0.9469190692386663,"d":"0.95"},0,1,0,0.012,161.99,2,2,null,-6.6,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":7.8,"d":"7.80"},{"v":11.2,"d":"11.20"},{"$nulls":6},{"v":2.11,"d":"2.110"},{"v":1.97,"d":"1.970"},0.936,0]
[2614,162.06808,"C10H10O2","cis-1,2-Dihydronaphthalene-1,2-diol",null,7.055875704639955,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C04314","C04314",null,null,"CIS-12-DIHYDRONAPHTHALENE-12-DIOL",null,10458,null,"QPUHWUSUBHNZCG-VHSXEESVSA-N","O[C@H]1C=Cc2ccccc2[C@H]1O",1,1,{"v":7.143349365700764E-13,"d":"0.00"},{"v":6.50870119613918e-05,"d":"0.00"},0,1,0,0.012,162.07,2,2,null,-3.4,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},0.996,0,null,"(1R,2S)-1,2-Dihydronaphthalene-1,2-diol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[2675,163.09971,"C10H13NO","EPA",null,5.892810495908423,null,null,"KEGG",null,null,"C11487",{"$nulls":3},"5465-00-9",null,null,"QDHFDXDMKYJPSC-UHFFFAOYSA-N","CCNC(=O)Cc1ccccc1",1.38,1.38,{"v":9.9999999999e-12,"d":"0.00"},{"v":7.943281716285494E-8,"d":"0.00"},3,1,0,0.006,163.1,1,1,null,-2,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.39,"d":"1.390"},{"v":1.39,"d":"1.390"},1.385,0,null,"N-Ethylphenylacetamide"]
[2721,164.06847,"C6H12O5","(-)-Viburnitol",null,11.813630223043472,null,null,"KEGG",null,null,"C08259",{"$nulls":3},"488-76-6",124,null,"IMPKVMRTXBRHRB-TVIMKVIFSA-N","O[C@@H]1C[C@@H](O)[C@@H](O)C(O)[C@H]1O",-3.09,-3.09,{"v":2.0154806184122776E-12,"d":"0.00"},{"v":2.8772224954688741E-4,"d":"0.00"},0,0,0,{"v":0.03,"d":"0.030"},164.07,5,5,null,-3.2,{"v":-3.2,"d":"-3.20"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},null,{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.092,0]
[2771,165.06506,"C6H7N5O","7,8-dihydropterin",null,9.187468260054597,null,null,"Metacyc",{"$nulls":5},"CPD0-1718",{"$nulls":3},"PXZWKVIXSKSCFR-UHFFFAOYSA-N","NC1=NC2=C(N=CCN2)C(=O)N1",-1.2,-2.24,{"v":1.2601684885027819E-5,"d":"0.00"},{"v":0.012432736839335583,"d":"0.01"},0,1,0,0.018,165.07,3,5,null,4.1,{"v":1.1,"d":"1.10"},{"v":-6.6,"d":"-6.60"},{"v":-6.7,"d":"-6.70"},null,null,{"v":10.9,"d":"10.90"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-1.57,"d":"-1.570"},{"v":-1.56,"d":"-1.560"},-1.561,0]
[2812,166.04908,"C6H6N4O2","3-Methylxanthine",null,8.324743113570134,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Caffeine metabolism","map00232+C16357","C16357",null,"HMDB01886","3-METHYLXANTHINE","1076-22-8",null,2820,"GMSNIKWWOQHZGF-UHFFFAOYSA-N","CN1C2=C(NC=N2)C(=O)NC1=O",-0.99,-0.99,{"v":1.584893292458599E-12,"d":"0.00"},{"v":0.09092168000472153,"d":"0.09"},0,2,0,0.012,166.05,2,3,null,-2.8,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":10,"d":"10.00"},{"v":13.9,"d":"13.90"},{"$nulls":6},{"v":-0.99,"d":"-0.990"},{"v":-0.99,"d":"-0.990"},-1.036,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[2853,166.09938,"C10H14O2","1-(3,4-dimethylphenyl)ethane-1,2-diol",null,6.223485360491658,null,null,"Metacyc",{"$nulls":5},"1-34-DIMETHYLPHENYLETHANE-12-DIOL",{"$nulls":3},"KVNYZDJRJUBWOJ-UHFFFAOYSA-N","CC1=CC=C(C=C1C)C(O)CO",1.47,1.6,{"v":1.5011872336260202E-12,"d":"0.00"},{"v":2.0203413630516641E-5,"d":"0.00"},2,1,0,0.012,166.1,2,2,null,-3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":1.6,"d":"1.600"},{"v":1.6,"d":"1.600"},1.602,0]
[2855,166.09938,"C10H14O2","4-oxahomoadamantan-5-one",null,6.2170082085951055,null,null,"Metacyc","adamantanone degradation",{"$nulls":4},"CPD-745",null,20462,null,"ZSCDRSWJZRRPGN-UHFFFAOYSA-N","O=C1OC2CC3CC(C2)CC1C3",1.5,1.72,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},166.1,0,1,null,-7.1,{"$nulls":13},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.723,0]
[2904,167.98238,"C3H5O6P","3-Phosphonopyruvate",null,11.755908340624044,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C02798","C02798",null,null,"CPD-235",null,1662,null,"CHDDAVCOAOFSLD-UHFFFAOYSA-N","OC(=O)C(=O)CP(O)(O)=O",-1.31,-3.64,{"v":1e-19,"d":"0.00"},{"v":2.7992389513088054,"d":"2.80"},3,0,0,0.018,167.98,3,6,null,-10,{"$nulls":5},{"v":1.6,"d":"1.60"},{"v":3,"d":"3.00"},{"v":8.4,"d":"8.40"},{"v":19.5,"d":"19.50"},{"$nulls":4},{"v":-6.07,"d":"-6.070"},{"v":-7.19,"d":"-7.190"},-7.921,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[2951,168.11503,"C10H16O2","(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",null,5.833019953550595,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Limonene and pinene degradation","map00903+C11414","C11414",null,null,"CPD-10064",null,233,null,"DNWZWUWUDAGNJB-BDAKNGLRSA-N","C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C",2.13,2.13,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},168.12,0,1,null,-7,{"$nulls":13},{"v":2.13,"d":"2.130"},{"v":2.13,"d":"2.130"},2.126,0,{"$nulls":3},"TBR",null,null,"lma","tcr",null,"dme"]
[3011,169.01401,"C3H8NO5P","2-Amino-3-phosphonopropanoate",null,15.982450483627105,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440+C05672","C05672",null,"HMDB00370","CPD0-1615",null,null,5359,"LBTABPSJONFLPO-UHFFFAOYSA-N","NC(CP(O)(O)=O)C(O)=O",-3.72,-4.7,{"v":0.8631931113967902,"d":"0.86"},{"v":2.863192886751735,"d":"2.86"},3,0,0,0.024,169.01,4,6,null,9.8,{"$nulls":5},{"v":1.4,"d":"1.40"},{"v":2.3,"d":"2.30"},{"v":8.2,"d":"8.20"},{"$nulls":5},{"v":-6.49,"d":"-6.490"},{"v":-7,"d":"-7.000"},-7.829,0,null,"Phosphonoalanine","Central",{"$nulls":5},"hsa","dme"]
[3052,169.99803,"C3H7O6P","DL-Glyceraldehyde 3-phosphate",null,11.201111711609387,null,null,"KEGG","superpathway of glycolysis and Entner-Doudoroff __ D-galactonate degradation __ Entner-Doudoroff pathway III (semi-phosphorylative) __ superpathway of gluconate degradation __ Entner-Doudoroff pathway I __ pentose phosphate pathway",null,"C00661",{"$nulls":3},"591-59-3",5446,null,"LXJXRIRHZLFYRP-UHFFFAOYSA-N","OC(COP(O)(O)=O)C=O",-1.8,-3.72,{"v":1.5851443811040107E-13,"d":"0.00"},{"v":1.997652846576702,"d":"2.00"},4,0,1,0.018,170,3,5,null,-3.8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":1.4,"d":"1.40"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":18.8,"d":"18.80"},{"$nulls":4},{"v":-4.22,"d":"-4.220"},{"v":-5.18,"d":"-5.180"},-6.343,0]
[3076,170.0943,"C9H14O3","Furfural diethyl acetal",null,5.194721804284549,null,null,"KEGG",null,null,"C14280",{"$nulls":3},"13529-27-6",null,null,"SEILDMUKBMYIEZ-UHFFFAOYSA-N","CCOC(OCC)c1ccco1",1.9,1.9,{"v":2.7946978512615865E-13,"d":"0.00"},{"v":0,"d":"0.00"},5,1,0,{"v":0,"d":"0.000"},170.09,0,2,null,-3.6,{"v":-4.6,"d":"-4.60"},{"v":-5.5,"d":"-5.50"},{"$nulls":11},{"v":1.9,"d":"1.900"},{"v":1.9,"d":"1.900"},1.902,0]
[3103,170.16707,"C11H22O","[FA (11:0)] undecanal",null,4.297996326161862,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000064",{"$nulls":5},"KMPQYAYAQWNLME-UHFFFAOYSA-N","CCCCCCCCCCC=O",3.88,3.88,{"v":1.1368260061531205E-16,"d":"0.00"},{"v":2.7828247621407467E-7,"d":"0.00"},9,0,0,{"v":0,"d":"0.000"},170.1670653,0,1,null,-6.944306,{"$nulls":5},15.55551402,{"$nulls":7},3.875,3.875,3.875,0]
[3172,172.14633,"C10H20O2","p-Menthane-3,8-diol",null,6.646340755254035,null,null,"KEGG_Metacyc",null,null,"C02904",null,null,"PARA-MENTHANE-38-DIOL","91739-72-9",null,41079,"LMXFTMYMHGYJEI-IWSPIJDZSA-N","C[C@@H]1CC[C@@H](C(O)C1)C(C)(C)O",1.23,1.23,{"v":2.8438186042511803E-12,"d":"0.00"},{"v":3.0130671043907406E-6,"d":"0.00"},1,0,0,0.012,172.15,2,2,null,-2.8,-2.9,{"$nulls":4},14.6,15.3,{"$nulls":6},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.235,0]
[3210,173.14158,"C9H19NO2","[FA amino(9:0)] 9-amino-nonanoic acid",null,7.882106688316215,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100010",{"$nulls":5},"VWPQCOZMXULHDM-UHFFFAOYSA-N","C(CCCCN)CCCC(=O)O",-2.93,-1.46,{"v":0.9413519729041079,"d":"0.94"},{"v":0.9999537375690363,"d":"1.00"},8,0,0,0.012,173.1415789,2,3,null,10.20549863,{"$nulls":5},4.665248542,{"$nulls":7},-2.253,-2.968,-2.788,0]
[3251,174.07931,"C10H10N2O","Indole-3-acetaldoxime",null,6.134234724470669,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism","map00380+C05836","C05836",null,null,"INDOLE-3-ACETALDOXIME",null,5903,null,"ZLIGRGHTISHYNH-WUXMJOGZSA-N","ON=CCc1cnc2ccccc12",1.29,0.07,{"v":1.2627480125456739E-4,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},2,1,0,0.006,173.07,1,3,null,5.1,{"v":2.6,"d":"2.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.14,"d":"1.140"},{"v":1.29,"d":"1.290"},1.253,0,null,null,"Central","TBR",null,null,"Leishcyc"]
[3297,175.08446,"C7H13NO4","Calystegin B2",null,11.708772041573216,null,null,"KEGG",null,null,"C10851",{"$nulls":3},"127414-85-1",null,null,"FXFBVZOJVHCEDO-NMACYSKISA-N","O[C@H]1C2CCC(O)(N2)[C@@H](O)[C@@H]1O",-2.15,-5.38,{"v":0.28474724895168324,"d":"0.28"},{"v":8.8391852017414272E-4,"d":"0.00"},0,0,0,0.029,175.08,5,5,null,8.6,{"v":-3.4,"d":"-3.40"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-3.9,"d":"-3.90"},null,{"v":12.1,"d":"12.10"},{"v":13.1,"d":"13.10"},{"v":14,"d":"14.00"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-5,"d":"-5.000"},{"v":-3.35,"d":"-3.350"},-2.288,0,null,"Calystegine B2"]
[3302,175.09569,"C6H13N3O3","O-[L-norvalyl-5]-isourea",null,12.233937403730147,null,null,"Metacyc",{"$nulls":5},"CPD0-1691",{"$nulls":4},"NC(CCCOC(N)=N)C(O)=O",-3.5,-5.74,{"v":1.4763299315499328,"d":"1.48"},{"v":0.9999998415107059,"d":"1.00"},6,0,0,0.023,175.1,4,6,null,9.8,{"v":9.2,"d":"9.20"},{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-5.7,"d":"-5.700"},{"v":-5.1,"d":"-5.100"},-3.858,0]
[3343,176.05456,"C4H8N4O4","Allantoate",null,12.355913869463,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C00499","C00499",null,"HMDB01209","ALLANTOATE","99-16-1",2593,343,"NUCLJNSWZCHRKL-UHFFFAOYSA-N","NC(=O)NC(NC(N)=O)C(O)=O",-2.57,-3.02,{"v":8.943282347236413e-13,"d":"0.00"},{"v":1.0000149852766556,"d":"1.00"},3,0,0,0.028,176.05,5,4,null,-3.1,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.9,"d":"13.90"},{"v":14.4,"d":"14.40"},{"v":19.8,"d":"19.80"},{"$nulls":4},{"v":-4.81,"d":"-4.810"},{"v":-6.01,"d":"-6.010"},-6.099,0,null,"Allantoic acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[3381,177.04597,"C6H11NO3S","S-[(E)-Prop-1-enyl]-L-cysteine S-oxide",null,8.929906499163044,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08295",null,null,"CPD-9307","23315-20-0",null,null,"OKYHUOHBRKWCQJ-FTJYXMLISA-N","C\\C=C\\S(=O)C[C@H](N)C(O)=O",-3.64,-3.65,{"v":0.20076000891360307,"d":"0.20"},{"v":0.9999999369042696,"d":"1.00"},4,0,0,0.011,177.05,2,4,null,8.4,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.64,"d":"-3.640"},{"v":-3.68,"d":"-3.680"},-4.205,0]
[3434,178.04774,"C6H10O6","L-sorbosone",null,7.948243607315083,null,"Carbohydrate Metabolism","Metacyc","2-keto-L-gulonate biosynthesis __ L-ascorbate biosynthesis V",{"$nulls":4},"L-SORBOSONE",null,48657,null,"DCNMIDLYWOTSGK-KVQBGUIXSA-N","OCC(O)C(O)C(O)C(=O)C=O",-2.5,-2.36,{"v":1.615754791840811E-12,"d":"0.00"},{"v":0.7152860844033663,"d":"0.72"},5,0,0,0.022,178.05,4,6,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-9.1,"d":"-9.10"},null,{"v":8.6,"d":"8.60"},{"v":13.5,"d":"13.50"},{"v":14.8,"d":"14.80"},{"v":15.9,"d":"15.90"},{"v":18.1,"d":"18.10"},{"$nulls":3},{"v":-2.36,"d":"-2.360"},{"v":-2.39,"d":"-2.390"},-2.894,0]
[3477,179.05824,"C9H9NO3","4-oxo-4-(3-pyridyl)-butanoate",null,7.621261309680913,null,null,"Metacyc","nicotine degradation III __ nicotine degradation II",{"$nulls":4},"CPD-3192",{"$nulls":3},"JGSUNMCABQUBOY-UHFFFAOYSA-M","OC(=O)CCC(=O)C1=CN=CC=C1",-0.92,-0.53,{"v":9.9999000010003889E-6,"d":"0.00"},{"v":0.9999975279305935,"d":"1.00"},4,1,0,0.006,179.06,1,4,null,4,{"v":-9.4,"d":"-9.40"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-1.8,"d":"-1.800"},{"v":-3.22,"d":"-3.220"},-3.386,0,{"$nulls":8},"Humancyc"]
[3543,180.06339,"C6H12O6","D-Hexose",null,10.807285530866555,"Central","Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C00738",null,null,"D-HEXOSE",null,4194,null,"WQZGKKKJIJFFOK-UHFFFAOYSA-N","OCC1OC(O)C(O)C(O)C1O",-2.93,-2.93,{"v":1.6164181328814924E-12,"d":"0.00"},{"v":0.00521543999404706,"d":"0.01"},1,0,0,0.028,180.06,5,6,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},null,{"v":11.3,"d":"11.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-2.93,"d":"-2.930"},{"v":-2.93,"d":"-2.930"},-2.935,0,null,null,"Central","Trypanocyc"]
[3544,180.06339,"C6H12O6","D-Fuconate",null,11.41537598447932,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism","map00051+C01680","C01680",null,null,"D-FUCONATE",null,4127,null,"NBFWIISVIFCMDK-MGCNEYSASA-N","C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O",-2.36,-2.65,{"v":1.5008335980094682E-12,"d":"0.00"},{"v":1.0002232784736955,"d":"1.00"},4,0,0,0.028,180.06,5,6,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},null,null,{"v":3.5,"d":"3.50"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-4.32,"d":"-4.320"},{"v":-5.73,"d":"-5.730"},-5.887,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[3602,180.08988,"C9H12N2O2","Tyrosinamide",null,7.078490609660044,null,null,"HMDB",{"$nulls":4},"HMDB13319",{"$nulls":5},"NC(CC1=CC=C(O)C=C1)C(N)=O",{"v":-0.2,"d":"-0.20"},-3.05,{"v":0.09678159570485816,"d":"0.10"},{"v":0.23194803485135437,"d":"0.23"},3,1,0,0.0166,{"v":180.2,"d":"180.20"},3,3,null,8.03,-4.42,-5.96,{"$nulls":3},9.52,16.42,{"$nulls":6},-2.455,-0.766,-0.196,0]
[3633,181.99802,"C4H7O6P","3-methylphosphoenolpyruvate",null,13.317837676803382,null,null,"Metacyc",{"$nulls":5},"CPD0-1555",{"$nulls":4},"CC=C(OP(O)(O)=O)C(O)=O",-0.95,-2.67,{"v":0,"d":"0.00"},{"v":2.9987376376981447,"d":"3.00"},3,0,1,0.016,182,3,5,{"$nulls":7},{"v":0.9,"d":"0.90"},{"v":3.7,"d":"3.70"},{"v":6.1,"d":"6.10"},{"$nulls":5},{"v":-4.55,"d":"-4.550"},{"v":-7.22,"d":"-7.220"},-8.412,0]
[3698,182.13068,"C11H18O2","[FA (11:1)] 9-undecynoic acid",null,5.111586087888901,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030617",{"$nulls":5},"ZOYDMFOVPQMSPJ-UHFFFAOYSA-N","CC#CCCCCCCCC(=O)O",3.62,{"v":3.6,"d":"3.60"},{"v":0,"d":"0.00"},{"v":0.999940969179264,"d":"1.00"},8,0,0,0.005,182.1306798,1,2,{"$nulls":7},4.771104459,{"$nulls":7},2.816,{"v":1.04,"d":"1.040"},0.168,0]
[3740,183.84106,"CdCl2","dichlorocadmium",null,6.699251287512027,null,null,"KEGG_Metacyc",null,null,"C15233",null,null,"CPD0-1355",null,35456,null,"YKYOUMDCQGMQQO-UHFFFAOYSA-L","Cl[Cd]Cl",0.7,0.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},183.84,0,0,{"$nulls":15},{"v":0.7,"d":"0.700"},{"v":0.7,"d":"0.700"},0.703,0,null,"Cadmium chloride"]
[3765,184.08479,"C8H12N2O3","barbital",null,6.592060250684006,null,"Xenobiotics Drugs etc","Metacyc",{"$nulls":5},"BARBITAL","57-44-3",null,null,"FTOAOBMCPZCFFF-UHFFFAOYSA-M","CCC1(CC)C(=O)NC(=O)NC1=O",0.74,0.72,{"v":0,"d":"0.00"},{"v":0.7603774861362977,"d":"0.76"},2,0,0,0.011,184.08,2,3,{"$nulls":7},{"v":8.5,"d":"8.50"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":0.72,"d":"0.720"},{"v":0.68,"d":"0.680"},0.102,0]
[3823,185.99294,"C3H7O7P","3-Phospho-D-glycerate",{"v":12.71,"d":"12.71000"},15.2873105139537,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation","map00010+C00197","C00197",null,"HMDB00807","G3P","3443-57-0",1657,150,"OSJPPGNTCRNQQC-UWTATZPHSA-N","O[C@H](COP(O)(O)=O)C(O)=O",-1.64,-3.93,{"v":6.309573444801545e-14,"d":"0.00"},{"v":2.99687613037309,"d":"3.00"},4,0,1,0.022,185.99,4,6,null,-4.2,{"$nulls":5},{"v":1.3,"d":"1.30"},{"v":3.5,"d":"3.50"},{"v":6.5,"d":"6.50"},{"v":13.5,"d":"13.50"},{"$nulls":4},{"v":-6.06,"d":"-6.060"},{"v":-8.35,"d":"-8.350"},-9.687,0,null,"D-Glycerate 3-phosphate_3-Phospho-(R)-glycerate_3-Phosphoglycerate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[3832,186.01644,"C7H6O6","3-Fumarylpyruvate",null,9.231649691125211,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tyrosine metabolism","map00350+C02514","C02514",null,null,"CPD-277",null,1506,null,"AZCFLHZUFANAOR-OWOJBTEDSA-N","OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O",0.47,-0.95,{"v":6.309573444801943e-17,"d":"0.00"},{"v":2.2847449374648012,"d":"2.28"},5,0,0,0.011,186.02,2,6,null,-7.2,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"$nulls":5},{"v":-4.61,"d":"-4.610"},{"v":-6.48,"d":"-6.480"},-6.718,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[3878,186.12559,"C10H18O3","[FA oxo(10:0)] 7-oxo-decanoic acid",null,5.488521008845667,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060081",{"$nulls":5},"JCWIUYOZBLWKGW-UHFFFAOYSA-N","CCCC(=O)CCCCCC(=O)O",2.41,2.37,{"v":4.499840643235198e-17,"d":"0.00"},{"v":0.9999644831559823,"d":"1.00"},8,0,0,0.005,186.1255944,1,3,null,-7.346802866,{"$nulls":5},4.550449793,{"$nulls":7},1.415,-0.358,{"v":-1.07,"d":"-1.070"},0]
[3939,188.03928,"C12H9Cl","2-Chlorobiphenyl",null,4.9207882190684185,null,null,"KEGG",null,null,"C14353",{"$nulls":3},"2051-60-7",34269,null,"LAXBNTIAOJWAOP-UHFFFAOYSA-N","Clc1ccccc1-c1ccccc1",4.22,4.22,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,2,0,{"v":0,"d":"0.000"},188.04,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":4.23,"d":"4.230"},{"v":4.23,"d":"4.230"},4.225,0,null,"2-Monochlorobiphenyl"]
[3964,188.12733,"C7H16N4O2","3-methylarginine",null,14.851083040576363,null,null,"Metacyc",{"$nulls":5},"CPD-12429",{"$nulls":4},"CC(CCNC(N)=N)C(N)C(O)=O",-3.04,-5.97,{"v":1.6127388717250655,"d":"1.61"},{"v":0.999999683772334,"d":"1.00"},5,0,0,0.027,188.13,5,6,null,12.4,{"v":9.2,"d":"9.20"},{"v":-0.5,"d":"-0.50"},{"$nulls":3},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-5.93,"d":"-5.930"},{"v":-5.55,"d":"-5.550"},-4.371,0]
[4003,189.07898,"C11H11NO2","Backebergine",null,5.898125270776726,null,null,"KEGG",null,null,"C09348",{"$nulls":3},"15248-39-2",2971,null,"JAJVYESKUNMYPN-UHFFFAOYSA-N","COc1cc2ccncc2cc1OC",1.43,0.45,{"v":1.5823852808058603E-3,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,{"v":0,"d":"0.000"},189.08,0,3,null,6.2,{"v":-5.4,"d":"-5.40"},{"v":-6.8,"d":"-6.80"},{"$nulls":11},{"v":0.82,"d":"0.820"},{"v":1.41,"d":"1.410"},1.429,0]
[4031,190.00329,"C7H7ClO4","4-chloro-2-methyl-cis,cis-muconate",null,9.678231674790304,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","5-chloro-3-methyl-catechol degradation",{"$nulls":4},"CPD-10646",{"$nulls":3},"XBKOCRJFTBXJCV-VOERYJCWSA-L","CC(=CC(Cl)=CC(O)=O)C(O)=O",0.63,0.85,{"v":0,"d":"0.00"},{"v":1.9999709007107698,"d":"2.00"},3,0,0,0.011,190,2,4,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":4.4,"d":"4.40"},{"$nulls":6},{"v":-1.91,"d":"-1.910"},{"v":-5.17,"d":"-5.170"},-5.907,0]
[4072,190.11061,"C11H14N2O","N-Methylserotonin",null,8.398562535142018,"Central","Amino Acid Metabolism","KEGG_HMDB","Tryptophan metabolism","map00380+C06212","C06212",null,"HMDB04369",null,null,7325,7056,"ASUSBMNYRHGZIG-UHFFFAOYSA-N","CNCCC1=CNC2=C1C=C(O)C=C2",0.54,-1.63,{"v":0.9617134961177485,"d":"0.96"},{"v":0.2402530739829995,"d":"0.24"},3,2,0,0.016,190.11,3,2,null,10.4,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":9.5,"d":"9.50"},{"v":18.2,"d":"18.20"},{"$nulls":6},{"v":-1.62,"d":"-1.620"},{"v":-1.14,"d":"-1.140"},0.165,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4128,192.04226,"C10H8O4","3,4-Dehydro-6-hydroxymellein",null,6.407321617722778,null,null,"KEGG",null,null,"C03830",{"$nulls":6},"OHHKDUWFPNAEHQ-UHFFFAOYSA-N","CC1=Cc2cc(O)cc(O)c2C(=O)O1",2.3,2.3,{"v":4.068447811354482e-14,"d":"0.00"},{"v":0.9188376602535986,"d":"0.92"},0,2,0,{"v":0.01,"d":"0.010"},192.04,2,3,null,-4.4,{"v":-6.1,"d":"-6.10"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":8.1,"d":"8.10"},{"v":10.5,"d":"10.50"},{"$nulls":6},{"v":2.3,"d":"2.300"},{"v":2.22,"d":"2.220"},1.343,0]
[4163,192.12626,"C11H16N2O","Tocainide",null,6.858508803454627,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07142",{"$nulls":3},"41708-72-9",9611,2864,"BUJAGSGYPOAWEI-UHFFFAOYSA-N","CC(N)C(=O)Nc1c(C)cccc1C",0.58,-2.44,{"v":0.1368068886032114,"d":"0.14"},{"v":1.9952225050461402E-5,"d":"0.00"},2,1,0,{"v":0.01,"d":"0.010"},192.13,2,2,null,8.2,{"v":-5.8,"d":"-5.80"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"$nulls":7},{"v":-1.97,"d":"-1.970"},{"v":-0.3,"d":"-0.300"},0.515,0]
[4224,194.05791,"C10H10O4","Ferulate",null,7.182717938835046,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","map00940+C01494","C01494",null,"HMDB00954","FERULIC-ACID","1135-24-6",5046,4156,"KSEBMYQBYZTDHS-HWKANZROSA-N","COc1cc(\\C=C\\C(O)=O)ccc1O",1.67,1.49,{"v":2.053253646518426e-14,"d":"0.00"},{"v":1.0909027813754566,"d":"1.09"},3,1,0,{"v":0.01,"d":"0.010"},194.06,2,4,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":-0.06,"d":"-0.060"},{"v":-1.6,"d":"-1.600"},-1.889,0,null,"Ferulic acid_4-Hydroxy-3-methoxycinnamic acid_3-Methoxy-4-hydroxy-trans-cinnamate",null,"TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc"]
[4230,194.05791,"C10H10O4","[FA (10:4/2:0)] 2E,4Z,6Z,8Z-Decatetraenedioic acid",null,8.233459599402957,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01170004",{"$nulls":5},"QHYKVJVPIJCRRT-URDDPPBGSA-N","C(=CC=CC(=O)O)C=CC=CC(=O)O",1.54,1.51,{"v":0,"d":"0.00"},{"v":1.9998085282455094,"d":"2.00"},5,0,0,{"v":0.01,"d":"0.010"},194.0579088,2,4,{"$nulls":7},{"v":4.583191261,"d":"4.58"},{"v":5.185251252,"d":"5.19"},{"$nulls":6},0.122,-3.413,-5.318,0]
[4294,195.97161,"CN4O8","tetranitromethane",null,6.529509764038498,null,null,"Metacyc",{"$nulls":5},"TETRANITROMETHANE",{"$nulls":3},"NYTOUQBROMCLBJ-UHFFFAOYSA-N","[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O",2.31,0.89,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},4,0,0,{"v":0,"d":"0.000"},195.97,0,8,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.895,0]
[4348,196.14633,"C12H20O2","[PR] gamma-Terpinyl acetate",null,5.483583856659398,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C12302","LMPR0102090047",null,null,"10235-63-9",null,41145,"ZKKBZSOYCMSYRW-UHFFFAOYSA-N","CC(=O)OC1(C)CCC(CC1)=C(C)C",2.57,2.57,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},196.15,0,1,null,-7,{"$nulls":13},{"v":2.57,"d":"2.570"},{"v":2.57,"d":"2.570"},2.572,0,null,"gamma-Terpinyl acetate_p-Menth-4-en-1-yl acetate"]
[4361,196.14633,"C12H20O2","[FA (12:1)] 3-dodecynoic acid",null,4.86973838069385,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030466",{"$nulls":5},"ANKCBJRFNIWGKQ-UHFFFAOYSA-N","CCCCCCCCC#CCC(=O)O",4.06,4.01,{"v":0,"d":"0.00"},{"v":0.9999774638303375,"d":"1.00"},9,0,0,0.005,196.1463299,1,2,{"$nulls":7},4.352889891,{"$nulls":7},2.888,1.139,0.565,0]
[4403,198.01644,"C8H6O6","4,5-Dihydroxyphthalate",null,11.01956467237924,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2,4-Dichlorobenzoate degradation","map00623+C03233","C03233",null,null,"CPD-636","63958-66-7",1746,null,"YZBCICVNBHNLTK-UHFFFAOYSA-N","OC(=O)c1cc(O)c(O)cc1C(O)=O",0.68,0.06,{"v":7.962143411069936E-16,"d":"0.00"},{"v":2.2399800013029796,"d":"2.24"},2,1,0,{"v":0.02,"d":"0.020"},198.02,4,6,null,-6.4,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":5.6,"d":"5.60"},{"v":9.5,"d":"9.50"},{"v":12.9,"d":"12.90"},{"$nulls":4},{"v":-2.06,"d":"-2.060"},{"v":-4.64,"d":"-4.640"},-6.146,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[4468,199.04807,"C8H9NO5","Clavulanic acid",null,10.087317513991428,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Clavulanic acid biosynthesis","map00331+C06662","C06662",null,null,"CPD-9261","58001-44-8",3736,1862,"HZZVJAQRINQKSD-PBFISZAISA-N","OC\\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O",-1.52,-1.92,{"v":2.535820126358496E-12,"d":"0.00"},{"v":0.9999983212855599,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},199.05,2,5,null,-2.6,{"v":-4.7,"d":"-4.70"},{"v":-5.4,"d":"-5.40"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":15.5,"d":"15.50"},{"v":18.5,"d":"18.50"},{"$nulls":5},{"v":-3.69,"d":"-3.690"},{"v":-4.94,"d":"-4.940"},-5.048,0,null,"Clavulanate"]
[4493,200.00859,"C4H9O7P","D-Threose 4-phosphate",null,11.465215662344374,null,null,"KEGG",null,null,"C03109",{"$nulls":4},4256,null,"NGHMDNPXVRFFGS-QWWZWVQMSA-N","O[C@H](COP(O)(O)=O)[C@H](O)C=O",-2.43,-4.3,{"v":3.77106303194611e-13,"d":"0.00"},{"v":1.9979991070781682,"d":"2.00"},5,0,1,{"v":0.02,"d":"0.020"},200.01,4,6,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"v":12.2,"d":"12.20"},{"v":12.3,"d":"12.30"},{"v":13.7,"d":"13.70"},{"$nulls":3},{"v":-4.84,"d":"-4.840"},{"v":-5.74,"d":"-5.740"},{"v":-6.94,"d":"-6.940"},0]
[4528,200.1062,"C11H12N4","Heteropyrithiamine",null,11.468245215275067,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","map00730+C02691","C02691",null,null,"CPD-1826",null,11222,null,"SPQICHFDXHERAC-UHFFFAOYSA-N","Cc1ncc(C[n+]2ccccc2)c(N)n1",-3.07,-4.74,{"v":1.0003161278055739,"d":"1.00"},{"v":1.584893192435992e-11,"d":"0.00"},2,2,0,0.005,201.11,1,3,1,5.5,{"v":-2.1,"d":"-2.10"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":19.8,"d":"19.80"},{"$nulls":7},{"v":-3.39,"d":"-3.390"},{"v":-3.07,"d":"-3.070"},-3.067,0,{"$nulls":5},"pfa","lma",null,"hsa","dme"]
[4560,201.03607,"C10H7N3S","thiabendazole",null,5.934778319383422,null,null,"KEGG_Metacyc",null,null,"D00372",null,null,"THIABENDAZOLE",null,45979,null,"WJCNZQLZVWNLKY-UHFFFAOYSA-N","N1C2=C(C=CC=C2)N=C1C1=CSC=N1",1.94,1.59,{"v":1.2589726587961734E-5,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,3,0,0.005,201.04,1,2,null,4.1,{"v":-0.2,"d":"-0.20"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.23,"d":"2.230"},{"v":2.25,"d":"2.250"},2.226,0]
[4627,203.07937,"C8H13NO5","N2-Acetyl-L-aminoadipate",null,10.171641465482615,"Central","Amino Acid Metabolism","KEGG_Metacyc","Lysine biosynthesis","map00300+C12986","C12986",null,null,"N2-ACETYL-ALPHA-AMIN",null,31885,null,"FTTGAAZKBNZDCZ-LURJTMIESA-N","CC(=O)N[C@@H](CCCC(O)=O)C(O)=O",-0.67,-0.97,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9999720357266322,"d":"2.00"},6,0,0,0.015,203.08,3,5,null,-1.2,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-3.76,"d":"-3.760"},{"v":-6.96,"d":"-6.960"},-7.692,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4666,204.08988,"C11H12N2O2","Nirvanol",null,6.189876684166137,null,null,"KEGG",null,null,"C14916",{"$nulls":3},"631-07-2",null,null,"UDTWZFJEMMUFLC-UHFFFAOYSA-N","CCC1(NC(=O)NC1=O)c1ccccc1",1.44,1.44,{"v":3.981071705534985e-18,"d":"0.00"},{"v":0.6661402189107262,"d":"0.67"},2,1,0,{"v":0.01,"d":"0.010"},204.09,2,2,null,-8.4,{"$nulls":5},{"v":8.7,"d":"8.70"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.44,"d":"1.440"},{"v":1.42,"d":"1.420"},0.968,0]
[4691,204.1878,"C15H24","[PR] Trichodiene",null,5.055876722852012,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids","map00900+C01860","C01860","LMPR0103180001",null,"TRICHODIENE-CPD","28624-60-4",9689,41184,"YFLSTROSSKYYNK-CABCVRRESA-N","CC1=CC(C)(CCC1)C1(C)CCCC1=C",4.42,4.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},204.19,0,0,{"$nulls":15},{"v":4.53,"d":"4.530"},{"v":4.53,"d":"4.530"},4.532,0,null,"Trichodiene"]
[4748,204.1878,"C15H24","[PR] 3-Copaene",null,5.179618362447287,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103830002",{"$nulls":5},"VLXDPFLIRFYIME-RIUMEUQESA-N","CC1=CCC2C3C1C2(CCC3C(C)C)C",4.09,4.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},204.1878008,0,0,{"$nulls":15},4.088,4.088,4.088,0]
[4758,204.1878,"C15H24","&alpha;-patchoulene",null,5.335203496669866,null,null,"Metacyc",{"$nulls":5},"CPD-11413",{"$nulls":4},"CC1CCC23C1CC(CC=C2C)C3(C)C",4.18,4.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},204.19,0,0,{"$nulls":15},{"v":4.1,"d":"4.100"},{"v":4.1,"d":"4.100"},4.101,0]
[4823,205.13141,"C9H19NO4","Pantothenol",null,7.133286167608714,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Pantothenate and CoA biosynthesis","map00770+C05944","C05944",null,"HMDB04231","PANTOTHENOL","81-13-0",7917,7032,"SNPLKNRPJHDVJA-ZETCQYMHSA-N","CC(C)(CO)[C@@H](O)C(=O)NCCCO",-1.7,-1.7,{"v":5.727616494883974e-12,"d":"0.00"},{"v":2.0068472773112942E-4,"d":"0.00"},6,0,0,{"v":0.02,"d":"0.020"},205.13,4,4,null,-2.4,{"v":-2.8,"d":"-2.80"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},null,null,{"v":12.7,"d":"12.70"},{"v":15,"d":"15.00"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":4},{"v":-1.7,"d":"-1.700"},{"v":-1.7,"d":"-1.700"},-1.701,0,null,"(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide_Dexpanthenol_2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide_(+)-Panthenol_Bepanthen_Bepanthene_Bepantol_D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide_Cozyme_D(+)-Panthenol_D(+)-Pantothenyl alcohol_D-P-A Injection_D-Panthenol_d-Pantothenol_d-Pantothenyl alcohol_Ilopan_Motilyn_Panadon_Panthenol_Panthoderm_Pantol_Pantothenyl alcohol_N-Pantoyl-propanolamine_Provitamin B_Synapan_Thenalton_Zentinic","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4832,205.9982,"C7H7ClO5","5-chloro-2-methyl-maleylacetate",null,9.066101335586794,null,null,"Metacyc",{"$nulls":5},"CPD-10843",{"$nulls":4},"CC(=CC(=O)C(Cl)C(O)=O)C(O)=O",1.44,0.02,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":2.000311748634761,"d":"2.00"},4,0,0,{"v":0.01,"d":"0.010"},206,2,5,null,-7.6,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":3.6,"d":"3.60"},{"v":12.5,"d":"12.50"},{"$nulls":5},{"v":-3.53,"d":"-3.530"},{"v":-5.66,"d":"-5.660"},-5.838,0]
[4890,207.06439,"C9H9N3O3","Methyl 5-hydroxy-2-benzimidazole carbamate",null,6.066336937796877,null,null,"KEGG",null,null,"C10902",{"$nulls":3},"22769-68-2",null,null,"UINGPWWYGSJYAY-UHFFFAOYSA-N","COC(=O)Nc1nc2ccc(O)cc2n1",1.71,1.71,{"v":5.0120339433168725E-9,"d":"0.00"},{"v":0.44271998801434076,"d":"0.44"},2,1,0,{"v":0.01,"d":"0.010"},206.06,2,6,null,0.7,{"v":-3.8,"d":"-3.80"},{"v":-5.6,"d":"-5.60"},{"v":-6.2,"d":"-6.20"},null,null,{"v":9.1,"d":"9.10"},{"v":13.5,"d":"13.50"},{"$nulls":6},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.443,0]
[4927,208.06129,"C6H13N2O4P","N-acetyl-demethylphophinothricin",null,9.240826860904306,null,null,"Metacyc",{"$nulls":5},"CPD-11750",{"$nulls":4},"CC(=O)NC(CCP(O)=O)C(N)=O",-3.16,-4.4,{"v":7.946444624272033e-11,"d":"0.00"},{"v":1.000000319050535,"d":"1.00"},5,0,0,0.014,208.06,3,4,null,-1.1,{"v":-4.5,"d":"-4.50"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-5.38,"d":"-5.380"},{"v":-5.43,"d":"-5.430"},-5.426,0]
[4956,208.14633,"C13H20O2","3-hydroxy-9-apo-&delta;-caroten-9-one",null,5.796842630913625,null,null,"Metacyc",{"$nulls":5},"CPD-7199",{"$nulls":4},"CC(=O)C=CC1C(C)=CC(O)CC1(C)C",2.34,2.09,{"v":3.9823306307882744E-11,"d":"0.00"},{"v":6.46806276006447E-10,"d":"0.00"},2,0,0,0.005,208.15,1,2,null,-1.4,{"v":-4.9,"d":"-4.90"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"v":19.8,"d":"19.80"},{"$nulls":6},{"v":2.09,"d":"2.090"},{"v":2.09,"d":"2.090"},2.088,0]
[5021,210.16198,"C13H22O2","[FA (13:1)] 4-tridecynoic acid",null,4.644780020110443,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030597",{"$nulls":5},"AOYWRTRIEIWXFT-UHFFFAOYSA-N","CCCCCCCCC#CCCC(=O)O",4.51,4.47,{"v":0,"d":"0.00"},{"v":0.9999648598629006,"d":"1.00"},10,0,0,0.005,210.1619799,1,2,{"$nulls":7},4.545818713,{"$nulls":7},3.509,1.736,1.027,0]
[5052,211.0667,"C10H13NO2S","S-benzyl-D-cysteine",null,7.035323406693402,null,null,"Metacyc",{"$nulls":5},"CPD0-1565",{"$nulls":4},"NC(CSCC1=CC=CC=C1)C(O)=O",-0.83,-0.95,{"v":0.5573116337622925,"d":"0.56"},{"v":0.99999974881142,"d":"1.00"},5,1,0,0.009,211.07,2,3,null,9.1,{"$nulls":5},{"v":2.4,"d":"2.40"},{"$nulls":7},{"v":-0.92,"d":"-0.920"},{"v":-0.93,"d":"-0.930"},-1.135,0]
[5088,212.08373,"C14H12O2","trans-9(S),10(S)-Dihydrodiolphenanthrene",null,6.039357664516433,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Naphthalene and anthracene degradation","map00626+C11428","C11428",{"$nulls":4},10718,null,"MFXNBQWUTDDOKE-KBPBESRZSA-N","O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12",2.03,2.03,{"v":6.324555320334758e-13,"d":"0.00"},{"v":1.000081938394522,"d":"1.00"},0,2,0,0.009,212.08,2,2,null,-3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":2.03,"d":"2.030"},{"v":2.03,"d":"2.030"},2.034,0]
[5152,214.02205,"C5H14N2O2Se","selenalysine",null,9.598172016990585,null,null,"Metacyc",{"$nulls":5},"SELENALYSINE",{"$nulls":3},"UCRQYSXNSUADEG-UHFFFAOYSA-P","NCC[Se]CC(N)C(O)O",-2.53,-9.39,{"v":0.6118157697782758,"d":"0.61"},{"v":1.5982339615416665E-3,"d":"0.00"},5,0,0,0.019,214.02,4,4,null,9,{"v":8.1,"d":"8.10"},{"v":-4.1,"d":"-4.10"},{"v":-4.1,"d":"-4.10"},null,null,{"v":11.8,"d":"11.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-8.3,"d":"-8.300"},{"v":-4.95,"d":"-4.950"},-2.876,0]
[5155,214.02424,"C5H11O7P","1-Deoxy-D-xylulose 5-phosphate",null,10.81067740895243,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Biosynthesis of steroids__Thiamine metabolism","map00100+C11437","C11437",null,"HMDB01213","DEOXYXYLULOSE-5P",null,622,6085,"AJPADPZSRRUGHI-RFZPGFLSSA-N","CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O",-1.94,-3.81,{"v":3.7709377358441384E-13,"d":"0.00"},{"v":1.9973549112079856,"d":"2.00"},5,0,1,0.019,214.02,4,6,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-7.9,"d":"-7.90"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"v":12.3,"d":"12.30"},{"v":14.2,"d":"14.20"},{"v":17.2,"d":"17.20"},{"$nulls":3},{"v":-4.35,"d":"-4.350"},{"v":-5.25,"d":"-5.250"},-6.452,0,null,null,"Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[41627,215.07284800000002,"C8H13N3O2S","Ovothiol B"]
[5272,216.17254,"C12H24O3","[FA hydroxy(12:0)] 3-hydroxy-dodecanoic acid",null,5.013942056383915,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050037","HMDB00387",{"$nulls":3},5376,"MUCMKTPAZLSKTL-UHFFFAOYSA-N","CCCCCCCCCC(O)CC(O)=O",3.25,3.22,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999503849753802,"d":"1.00"},10,0,0,0.009,216.17,2,3,null,-2.8,{"$nulls":5},4.7,15.3,{"$nulls":6},{"v":2.36,"d":"2.360"},{"v":0.58,"d":"0.580"},-0.218,0]
[5287,217.07389,"C12H11NO3","3-Methylindolepyruvate",null,6.664405281722029,"Central","Amino Acid Metabolism","KEGG","Tryptophan metabolism","map00380+C05644","C05644",{"$nulls":4},1607,null,"VSANSNPZLCXLRK-UHFFFAOYSA-N","CC(C(=O)C(O)=O)c1cnc2ccccc12",1.09,1.17,{"v":1.5848680739949126E-5,"d":"0.00"},{"v":1.0000027221320298,"d":"1.00"},3,1,0,0.005,216.07,1,4,null,4.2,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.01,"d":"-0.010"},{"v":-1.17,"d":"-1.170"},-1.255,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[5331,218.10553,"C12H14N2O2","7-methyl-L-tryptophan",null,8.049585861246937,null,null,"Metacyc",{"$nulls":5},"CPD0-1544",{"$nulls":4},"CC1=CC=CC2=C1NC=C2CC(N)C(O)=O",-0.57,-0.75,{"v":0.7152527510491987,"d":"0.72"},{"v":0.9999996335157635,"d":"1.00"},3,2,0,0.014,218.11,3,3,null,9.4,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":-0.71,"d":"-0.710"},{"v":-0.71,"d":"-0.710"},-0.838,0]
[5393,219.9694,"C8H6O3Cl2","2,4-Dichlorophenoxyacetate",null,6.551437037561154,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","map00627+C03664","C03664",null,null,"CPD-9009","94-75-7",910,null,"OVSKIKFHRZPJSS-UHFFFAOYSA-N","OC(=O)COc1ccc(Cl)cc1Cl",2.5,1.73,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":0.9999993690430536,"d":"1.00"},3,1,0,0.005,219.97,1,3,null,-4.9,{"$nulls":5},{"v":2.8,"d":"2.80"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.99,"d":"-0.990"},-1.027,0,null,"2,4-Dichlorophenoxyacetic acid_2,4-D"]
[5418,220.08479,"C11H12N2O3","Jasminine",null,6.727523085800609,null,null,"KEGG",null,null,"C09985",{"$nulls":3},"19634-30-1",null,null,"KSMITTDZTTZFML-LURJTMIESA-N","COC(=O)c1cncc2[C@H](C)NC(=O)Cc12",-0.02,-0.1,{"v":7.9433076605140862E-7,"d":"0.00"},{"v":6.3091753627486692E-5,"d":"0.00"},2,1,0,0.005,220.08,1,3,null,2.9,{"v":-2.5,"d":"-2.50"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-0.02,"d":"-0.020"},{"v":-0.02,"d":"-0.020"},-0.019,0]
[5452,220.18272,"C15H24O","beta-Santalol",null,5.081131063689338,null,null,"KEGG",null,null,"C09720",{"$nulls":3},"77-42-9",10441,null,"OJYKYCDSGQGTRJ-WZUFQYTHSA-N","C\\C(CO)=C\\CCC1(C)C2CCC(C2)C1=C",3.24,3.24,{"v":7.943282347179726e-12,"d":"0.00"},{"v":2.5118863684138391E-8,"d":"0.00"},4,0,0,0.005,220.18,1,1,null,-2.1,{"$nulls":5},16.6,{"$nulls":7},{"v":3.24,"d":"3.240"},{"v":3.24,"d":"3.240"},3.239,0]
[5484,221.12766,"C10H15N5O","Dihydrozeatin",null,6.2924789753605905,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Zeatin biosynthesis","map00908+C02029","C02029",null,"HMDB12215","CPD-332","23599-75-9",4596,null,"XXFACTAYGKKOQB-ZETCQYMHSA-N","C[C@H](CO)CCNC1=NC=NC2=C1NC=N2",-0.02,-1.55,{"v":1.5846423850484349E-4,"d":"0.00"},{"v":0.059351259330433705,"d":"0.06"},5,2,0,0.014,221.13,3,5,null,5.2,{"v":-1.5,"d":"-1.50"},{"v":-2.6,"d":"-2.60"},{"v":-5.1,"d":"-5.10"},null,null,{"v":10.2,"d":"10.20"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-0.19,"d":"-0.190"},{"v":-0.02,"d":"-0.020"},-0.042,0,null,"2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol_N6-(4-Hydroxyisopentanyl)adenine",{"$nulls":6},"Humancyc"]
[5549,222.19837,"C15H26O","[PR] (-)-alpha-Bisabolol",null,4.905801852627934,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09621","LMPR0103060001",null,null,"23089-26-1",null,41197,"RGZSQWQPBWRIAQ-CABCVRRESA-N","CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1",3.91,3.91,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.005,222.2,1,1,null,-0.5,{"$nulls":13},{"v":3.91,"d":"3.910"},{"v":3.91,"d":"3.910"},3.912,0,null,"(-)-alpha-Bisabolol_Levomenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[5576,222.19837,"C15H26O","&alpha;-eudesmol",null,5.494128875348461,null,null,"Metacyc",{"$nulls":5},"CPD-11430",{"$nulls":4},"CC1=CCCC2(C)CCC(CC12)C(C)(C)O",3.1,3.47,{"v":1.2589254116356768E-10,"d":"0.00"},{"v":5.011872336021526e-11,"d":"0.00"},1,0,0,0.005,222.2,1,1,null,-0.9,{"$nulls":5},{"v":19.3,"d":"19.30"},{"$nulls":7},{"v":3.47,"d":"3.470"},{"v":3.47,"d":"3.470"},3.474,0]
[5616,224.04735,"C14H8O3","Hydroxyanthraquinone",null,5.68976882956955,null,null,"KEGG_Metacyc",null,null,"C02980",null,null,"CPD-3301","129-43-1",5799,null,"BTLXPCBPYBNQNR-UHFFFAOYSA-N","Oc1cccc2C(=O)c3ccccc3C(=O)c12",3.27,3.27,{"v":3.985683734584826E-14,"d":"0.00"},{"v":0.2847472489508012,"d":"0.28"},0,2,0,0.004,224.05,1,3,null,-4.4,{"v":-7.4,"d":"-7.40"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":3.27,"d":"3.270"},{"v":3.26,"d":"3.260"},3.129,0,null,"1-Hydroxyanthraquinone"]
[5676,225.07898,"C14H11NO2","(E)-4-Nitrostilbene",null,5.408251001074705,null,null,"KEGG",null,null,"C14662",{"$nulls":3},"1694-20-8",null,null,"ZISCOWXWCHUSMH-VOTSOKGWSA-N","[O-][N+](=O)c1ccc(cc1)\\C=C\\c1ccccc1",4.25,4.25,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},3,2,0,{"v":0,"d":"0.000"},225.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":4.25,"d":"4.250"},{"v":4.25,"d":"4.250"},4.253,0,null,"trans-p-Nitrostilbene"]
[5683,225.13649,"C12H19NO3","Prenalterol",null,6.763704741366288,null,null,"KEGG",null,null,"C07533",{"$nulls":3},"57526-81-5",null,null,"ADUKCCWBEDSMEB-NSHDSACASA-N","CC(C)NC[C@H](O)COc1ccc(O)cc1",0.79,-1.95,{"v":0.7597469266485964,"d":"0.76"},{"v":0.0735954993368256,"d":"0.07"},6,1,0,0.013,225.14,3,4,null,9.5,{"v":-3.2,"d":"-3.20"},{"v":-5.2,"d":"-5.20"},{"v":-5.9,"d":"-5.90"},null,null,{"v":10.1,"d":"10.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-1.9,"d":"-1.900"},{"v":-0.94,"d":"-0.940"},0.492,0]
[5748,227.04299,"C9H9NO6","Stizolobate",null,12.778313012155502,"Central","Amino Acid Metabolism","KEGG","Tyrosine metabolism","map00350+C06047","C06047",{"$nulls":6},"KQZBVNZAEQASKU-UHFFFAOYSA-N","NC(CC1=CC(=O)OC(=C1)C(O)=O)C(O)=O",-3.35,-3.55,{"v":0.759746926647958,"d":"0.76"},{"v":1.9999974483091625,"d":"2.00"},4,1,0,0.013,227.04,3,6,null,9.5,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":1.6,"d":"1.60"},{"v":3.4,"d":"3.40"},{"$nulls":6},{"v":-5.28,"d":"-5.280"},{"v":-6.6,"d":"-6.600"},-6.835,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[5797,228.14739,"C11H20N2O3","L-isoleucyl-L-proline",null,{"v":7.748637167807255,"d":"7.75"},null,null,"HMDB",{"$nulls":4},"HMDB11174",{"$nulls":4},"BBIXOODYWPFNDT-UHFFFAOYSA-N","CCC(C)C(N)C(=O)N1CCCC1C(O)=O",-2.22,-2.42,{"v":0.24025307335235838,"d":"0.24"},{"v":0.999992056780748,"d":"1.00"},4,0,0,0.009,228.15,2,4,null,{"v":8.5,"d":"8.50"},{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":3.9,"d":"3.90"},{"$nulls":7},-2.22,-2.24,-2.666,0]
[5815,228.20893,"C14H28O2","[FA tetramethyl(4:0/10:0)] 2,4,6,8-tetramethyl-decanoic acid",null,4.732593496637999,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020272",{"$nulls":5},"PXMIDIKFWCXFNC-UHFFFAOYSA-N","CCC(C)CC(C)CC(C)CC(C)C(=O)O",4.99,4.98,{"v":0,"d":"0.00"},{"v":0.999883125811825,"d":"1.00"},8,0,0,0.004,228.2089301,1,2,{"$nulls":7},5.067769368,{"$nulls":7},4.425,2.686,1.608,0]
[5856,230.01916,"C5H11O8P","alpha-D-Ribose 1-phosphate",null,13.215408736006928,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway__Purine metabolism","map00030+C00620","C00620",null,"HMDB01489","RIBOSE-1P","14075-00-4",4236,3370,"YXJDFQJKERBOBM-TXICZTDVSA-N","OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O",-2.43,-4.49,{"v":1.3393369485511866E-12,"d":"0.00"},{"v":1.9989359686125008,"d":"2.00"},3,0,1,0.022,230.02,5,7,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":12.3,"d":"12.30"},{"v":13.8,"d":"13.80"},{"v":14.8,"d":"14.80"},{"$nulls":3},{"v":-4.87,"d":"-4.870"},{"v":-5.98,"d":"-5.980"},-7.035,0,null,"Ribose 1-phosphate_D-Ribose 1-phosphate","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[5881,230.0943,"C14H14O3","Aucuparin",null,5.016488313877096,null,null,"KEGG",null,null,"C09918",{"$nulls":3},"3687-28-3",null,null,"KCKBEANTNJGRCV-UHFFFAOYSA-N","COc1cc(cc(OC)c1O)-c1ccccc1",3,3,{"v":3.5409509465432046E-14,"d":"0.00"},{"v":1.3338605754168775,"d":"1.33"},3,2,0,0.004,230.09,1,3,null,-4.6,{"v":-5.2,"d":"-5.20"},{"v":-5.4,"d":"-5.40"},null,null,{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":2.83,"d":"2.830"},0]
[5946,232.10995,"C14H16O3","Mexicanin E",null,5.902605147978551,null,null,"KEGG",null,null,"C09503",{"$nulls":3},"5945-40-4",null,null,"GQOWVFHMXITOCQ-QWRHMFJTSA-N","C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O",2.48,2.48,{"v":1.271514665912092E-14,"d":"0.00"},{"v":3.9810717039500924E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},232.11,0,2,null,-4.9,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},0]
[5980,233.12633,"C10H19NO5","Hydroxypropionylcarnitine",null,8.816291435646717,null,null,"HMDB",{"$nulls":4},"HMDB13125",{"$nulls":5},"C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCO",-5.03,-4.84,{"v":1.0000000000033114,"d":"1.00"},{"v":0.9999889661500271,"d":"1.00"},8,0,0,{"v":4.3E-3,"d":"0.0043"},233.26,1,4,1,-2.48,-7.08,{"$nulls":4},4.05,15.73,{"$nulls":6},-4.501,-4.491,-4.491,0]
[6013,234.16198,"C15H22O2","[PR] Curmadione",null,5.090773110928269,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103390001",{"$nulls":5},"JXBMAOPQNNTXPM-UHFFFAOYSA-N","CCC(=O)CC1=CCC(=C(C)C)C(=O)CC1C",3.34,3.34,{"v":2.3976807638560253E-14,"d":"0.00"},{"v":3.5400680839595777E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},234.1619799,0,2,null,-4.620889219,-7.425455273,{"$nulls":4},16.45098837,{"$nulls":7},3.337,3.337,3.337,0]
[6076,236.1017,"C9H20N2OS2","S-aminomethyldihydrolipoamide",null,5.398664678525738,null,null,"HMDB",{"$nulls":4},"HMDB06239",{"$nulls":4},"KALYVIJGKPJBQV-UHFFFAOYSA-N","NCSCCC(S)CCCCC(N)=O",0.55,-2.39,{"v":0.16633753106775076,"d":"0.17"},{"v":0.07358757607019635,"d":"0.07"},9,0,0,0.013,236.1,3,2,null,8.3,{"v":-0.6,"d":"-0.60"},{"v":-9.7,"d":"-9.70"},{"$nulls":3},{"v":10.1,"d":"10.10"},{"v":16.7,"d":"16.70"},{"$nulls":6},{"v":-1.97,"d":"-1.970"},{"v":-0.31,"d":"-0.310"},0.546,0]
[6120,237.99522,"C12H8OCl2","2,5-Dichloro-4'-biphenylol",null,4.909983249116483,null,null,"KEGG",null,null,"C14193",{"$nulls":3},"53905-28-5",null,null,"BTORSXCJJIWNIS-UHFFFAOYSA-N","Oc1ccc(cc1)-c1cc(Cl)ccc1Cl",4.52,4.52,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":1.1663375308165622,"d":"1.17"},1,2,0,0.004,238,1,1,null,-5.5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":9.7,"d":"9.70"},{"$nulls":7},{"v":4.53,"d":"4.530"},{"v":4.52,"d":"4.520"},4.451,0,null,"2',5'-Dichloro-(1,1'-biphenyl)-4-ol"]
[6145,238.10659,"C10H14N4O3","quinonoid dihydro-(6H)-biopterin",null,7.787064964407408,null,null,"Metacyc",{"$nulls":5},"CPD0-2050",{"$nulls":4},"CC(O)C(O)C1CNC2=NC(N)=CC(=O)C2=N1",-0.05,-1.44,{"v":7.9432221532890049E-6,"d":"0.00"},{"v":5.0617423703484943E-5,"d":"0.00"},2,0,0,0.017,238.11,4,7,null,3.9,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-6.8,"d":"-6.80"},null,{"v":13.3,"d":"13.30"},{"v":15.3,"d":"15.30"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-0.87,"d":"-0.870"},-0.865,0]
[6201,240.04226,"C14H8O4","Chrysazin",null,5.639280349434087,null,"Xenobiotics Drugs etc","KEGG",null,null,"C10312",{"$nulls":3},"117-10-2",3682,1096,"QBPFLULOKWLNNW-UHFFFAOYSA-N","Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12",3.61,3.61,{"v":7.965806875963417e-14,"d":"0.00"},{"v":0.6090258970542696,"d":"0.61"},0,2,0,0.008,240.04,2,4,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-7.5,"d":"-7.50"},{"v":-8.3,"d":"-8.30"},null,null,{"v":9.1,"d":"9.10"},{"v":9.7,"d":"9.70"},{"$nulls":6},{"v":3.61,"d":"3.610"},{"v":3.6,"d":"3.600"},3.322,0,null,"Danthron_1,8-Dihydroxyanthraquinone"]
[6212,240.07864,"C15H12O3","[Fv hydrox] 4,4'-Dihydroxychalcone",null,5.368173655941048,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120193",{"$nulls":3},340906,null,"FZQLEXXZAVVCCA-XCVCLJGOSA-N","C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)O",3.28,3.28,{"v":6.128953864557135e-16,"d":"0.00"},{"v":1.397732083505749,"d":"1.40"},3,2,0,0.008,240.0786443,2,3,null,-6.352939188,-6.928993322,-7.288511535,{"$nulls":3},7.844342485,9.064312324,18.11017854,{"$nulls":5},3.281,3.148,{"v":1.88,"d":"1.880"},0]
[6277,242.01916,"C6H11O8P","D-myo-Inositol 1,2-cyclic phosphate",null,14.283264660621874,null,null,"KEGG_Metacyc_HMDB",null,null,"C04299",null,"HMDB01125","CPD-1121","43119-57-9",4274,6020,"SXHMVNXROAUURW-FTYOSCRSSA-N","O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O",-3.01,-4.65,{"v":9.014297492954872e-13,"d":"0.00"},{"v":1.000387730631725,"d":"1.00"},0,0,1,0.021,242.02,5,6,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,null,{"v":1.8,"d":"1.80"},{"v":12.5,"d":"12.50"},{"v":13.2,"d":"13.20"},{"v":14.1,"d":"14.10"},{"v":15.2,"d":"15.20"},{"$nulls":3},{"v":-5.37,"d":"-5.370"},{"v":-5.39,"d":"-5.390"},-5.386,0,null,"1D-myo-Inositol 1,2-cyclic phosphate",{"$nulls":6},"Humancyc"]
[6322,242.18819,"C14H26O3","[FA oxo(14:0)] 4-oxo-tetradecanoic acid",null,4.481132087732875,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060044",{"$nulls":5},"OUVOKRXNCJSVKU-UHFFFAOYSA-N","CCCCCCCCCCC(=O)CCC(=O)O",4.19,4.15,{"v":4.3997013221630834E-17,"d":"0.00"},{"v":0.9999649697081763,"d":"1.00"},12,0,0,0.004,242.1881947,1,3,null,-7.356576805,{"$nulls":5},4.544458969,{"$nulls":7},3.188,1.416,0.707,0]
[6344,243.08148,"C15H14NCl","4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol",null,4.81004943080495,null,null,"KEGG",null,null,"C15045",{"$nulls":6},"AOAIMWZHKDELLZ-ACCUITESSA-N","CC\\C(c1ccncc1)=C/c1ccc(Cl)cc1",4.44,3.53,{"v":1.5846420436223718E-4,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,{"v":0,"d":"0.000"},243.08,0,1,null,5.2,{"$nulls":13},{"v":4.3,"d":"4.300"},{"v":4.44,"d":"4.440"},4.443,0,null,"4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine"]
[6381,244.06954,"C9H12N2O6","Uridine",{"v":9.3,"d":"9.30000"},8.830798110468296,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00299","C00299",null,"HMDB00296","URIDINE","58-96-8",9893,90,"DRTQHJPVMGBUCF-XVFCMESISA-N","OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O",-2.42,-2.42,{"v":1.412115345810194e-12,"d":"0.00"},{"v":0.16660024117050515,"d":"0.17"},2,1,0,0.016,244.07,4,6,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4.3,"d":"-4.30"},{"v":-5.4,"d":"-5.40"},null,{"v":9.7,"d":"9.70"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":-2.42,"d":"-2.420"},{"v":-2.42,"d":"-2.420"},-2.493,0,null,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[6410,244.14633,"C16H20O2","Arnebinol",null,5.405132667191928,null,null,"KEGG",null,null,"C09917",{"$nulls":3},"87064-17-3",null,null,"BSXTWYDVYNXVHH-YKNDAMCPSA-N","C\\C1=C/Cc2cc(OC\\C(C)=C\\CC1)ccc2O",4.14,4.14,{"v":1.7107857336405022E-14,"d":"0.00"},{"v":0.1663375308165621,"d":"0.17"},0,1,0,0.004,244.15,1,2,null,-4.8,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"$nulls":7},{"v":4.14,"d":"4.140"},{"v":4.14,"d":"4.140"},4.062,0]
[6475,246.05046,"C6H15O8P","2-deoxyglucose-6-phosphate",null,8.568526638143135,null,null,"Metacyc",{"$nulls":5},"2-DEOXYGLUCOSE-6-PHOSPHATE",{"$nulls":3},"VVBOYOOUAHKCCJ-PBXRRBTRSA-N","OC(COP(O)(O)O)C(O)C(O)CC=O",-4.15,-4.15,{"v":1.0886036427946532E-12,"d":"0.00"},{"v":0.2879874541735597,"d":"0.29"},7,0,0,0.024,246.05,6,8,null,-3.3,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-5,"d":"-5.00"},{"v":-5,"d":"-5.00"},null,{"v":9.4,"d":"9.40"},{"v":11.5,"d":"11.50"},{"v":13.1,"d":"13.10"},{"v":14.1,"d":"14.10"},{"v":15.3,"d":"15.30"},{"v":16.6,"d":"16.60"},null,null,{"v":-4.15,"d":"-4.150"},{"v":-4.15,"d":"-4.150"},-4.292,0]
[6505,246.12157,"C10H18N2O5","Ile-Asp",null,9.562375362151123,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(O)=O)=O",-3.21,-3.28,{"v":0.24448111792893795,"d":"0.24"},{"v":1.9997278385573296,"d":"2.00"},7,0,0,0.016,246.12,4,6,null,8.51,-3.87,{"$nulls":4},3.55,5.43,15.33,{"$nulls":5},{"v":-3.47,"d":"-3.470"},{"v":-5.12,"d":"-5.120"},-6.829,0,"ID"]
[6542,247.08044,"C8H13N3O6","Asn-Asp",null,12.946647980127052,null,"Peptide(di-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O",-5.97,-6,{"v":0.0195623038750914,"d":"0.02"},{"v":1.9998998425214405,"d":"2.00"},7,0,0,{"v":0.02,"d":"0.020"},247.08,5,7,null,7.3,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":5,"d":"5.00"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-6.49,"d":"-6.490"},{"v":-8.49,"d":"-8.490"},-10.075,0,"ND"]
[6601,248.14124,"C15H20O3","Santamarin",null,6.1718263973721275,null,null,"KEGG",null,null,"C09544",{"$nulls":3},"4290-13-5",9023,null,"PLSSEPIRACGCBO-PFFFPCNUSA-N","CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12",2.15,2.15,{"v":1.0001258925401794E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},0,0,0,0.004,248.14,1,2,null,-3,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":2.15,"d":"2.150"},{"v":2.15,"d":"2.150"},2.147,0]
[6609,248.17763,"C16H24O2","[FA (16:4)] 4,7,11,14-hexadecatetraenoic acid",null,4.559396205968048,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030164",{"$nulls":5},"ZZNKKFHDVFOAEZ-VAAAAXNRSA-N","C/C=C/C/C=C/CC/C=C/C/C=C/CCC(=O)O",4.81,4.79,{"v":0,"d":"0.00"},{"v":0.9999345949409619,"d":"1.00"},10,0,0,0.004,248.17763,1,2,{"$nulls":7},4.815639748,{"$nulls":7},4.044,{"v":2.27,"d":"2.270"},1.366,0]
[6674,250.12051,"C14H18O4","Di-n-propylphthalate",null,4.410224532138102,null,null,"KEGG",null,null,"C14469",{"$nulls":3},"131-16-8",null,null,"MQHNKCZKNAJROC-UHFFFAOYSA-N","CCCOC(=O)c1ccccc1C(=O)OCCC",3.74,3.74,{"v":2.496449548596154e-16,"d":"0.00"},{"v":0,"d":"0.00"},8,1,0,{"v":0,"d":"0.000"},250.12,0,2,null,-6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":12},{"v":3.74,"d":"3.740"},{"v":3.74,"d":"3.740"},3.739,0]
[6685,250.15689,"C15H22O3","Piperdial",null,6.047997480919796,null,null,"KEGG",null,null,"C09711",{"$nulls":3},"100288-36-6",null,null,"XXMVNOYKYOCDTD-OMRNGCIESA-N","C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12",1.37,1.37,{"v":1.0063493841608572E-12,"d":"0.00"},{"v":0.015607971775463914,"d":"0.02"},2,0,0,0.004,250.16,1,3,null,-3,{"v":-5.2,"d":"-5.20"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":10.8,"d":"10.80"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},0]
[6741,252.0939,"C20H12","Benzo[k]fluoranthene",null,5.000710814226404,null,null,"KEGG",null,null,"C14321",{"$nulls":3},"207-08-9",null,null,"HAXBIWFMXWRORI-UHFFFAOYSA-N","c1ccc2cc3c4cccc5cccc(c3cc2c1)c45",5.27,5.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,4,0,{"v":0,"d":"0.000"},252.09,0,0,{"$nulls":15},{"v":5.27,"d":"5.270"},{"v":5.27,"d":"5.270"},5.273,0,null,"11,12-Benzofluoranthene"]
[6781,253.07389,"C15H11NO3","2-Acetamido-6H-dibenzo[b,d]pyran-6-one",null,5.632933473241579,null,null,"KEGG",null,null,"C14620",{"$nulls":3},"5096-19-5",null,null,"RCYCXZHAYRTYPO-UHFFFAOYSA-N","CC(=O)Nc1ccc2OC(=O)c3ccccc3-c2c1",2.16,2.16,{"v":3.989014987882054e-14,"d":"0.00"},{"v":1.0000031622676602,"d":"1.00"},1,3,0,0.004,253.07,1,2,null,-4.4,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":2.16,"d":"2.160"},{"v":2.16,"d":"2.160"},2.163,0]
[6808,254.05791,"C15H10O4","Hispidol",null,6.152500904774326,null,null,"KEGG_Metacyc",null,null,"C08644",null,null,"CPD-12037","5786-54-9",null,null,"KEZLDSPIRVZOKZ-AUWJEWJLSA-N","Oc1ccc(cc1)\\C=C1/Oc2cc(O)ccc2C1=O",2.6,2.6,{"v":3.661384830721866e-15,"d":"0.00"},{"v":1.5935745162805632,"d":"1.59"},1,2,0,0.008,254.06,2,4,null,-5.5,{"v":-6.4,"d":"-6.40"},{"v":-7,"d":"-7.00"},{"v":-9,"d":"-9.00"},null,null,{"v":7.3,"d":"7.30"},{"v":8.8,"d":"8.80"},{"$nulls":6},{"v":2.59,"d":"2.590"},{"v":2.26,"d":"2.260"},0.661,0]
[6873,255.0144,"C6H10NO8P","N-(phosphonacetyl)-L-aspartate",null,15.484462590884554,null,null,"Metacyc",{"$nulls":5},"CPD0-1617",{"$nulls":3},"ZZKNRXZVGOYGJT-VKHMYHEASA-N","OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O",-3.1,-4.79,{"v":0,"d":"0.00"},{"v":3.7990376903788077,"d":"3.80"},6,0,0,{"v":0.02,"d":"0.020"},255.01,5,8,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":3.5,"d":"3.50"},{"v":5.3,"d":"5.30"},{"v":8.4,"d":"8.40"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-7.46,"d":"-7.460"},{"v":-10.58,"d":"-10.580"},-12.676,0]
[6906,256.00416,"C10H8O6S","4-Methylumbelliferone sulfate",null,6.8037916378092795,null,null,"KEGG",null,null,"C11585",{"$nulls":3},"25892-63-1",null,4083,"FUYLLJCBCKRIAL-UHFFFAOYSA-N","CC1=CC(=O)Oc2cc(OS(O)(=O)=O)ccc12",1.3,-1.07,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0.9999999999949881,"d":"1.00"},2,2,0,0.004,256,1,4,null,-7,{"$nulls":5},{"v":-2.3,"d":"-2.30"},{"$nulls":7},{"v":-1.07,"d":"-1.070"},{"v":-1.07,"d":"-1.070"},-1.073,0,null,"4-Methylumbelliferyl sulfate"]
[6940,256.10994,"C16H16O3","Broussin",null,5.227714309452358,null,null,"KEGG",null,null,"C09505",{"$nulls":3},"76045-50-6",null,null,"JTPMXGZHRQYFTB-HNNXBMFYSA-N","COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1",3.62,3.62,{"v":3.242843775989709e-14,"d":"0.00"},{"v":0.24025307335204216,"d":"0.24"},2,2,0,0.004,256.11,1,3,null,-4.6,{"v":-5.2,"d":"-5.20"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":3.62,"d":"3.620"},{"v":3.62,"d":"3.620"},3.511,0,null,"7-Hydroxy-4'-methoxyflavan"]
[7005,258.01407,"C6H11O9P","D-Glucono-1,5-lactone 6-phosphate",null,13.463729636406308,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway","map00030+C01236","C01236",null,"HMDB01127","D-6-P-GLUCONO-DELTA-LACTONE","2641-81-8",4160,3388,"IJOJIVNDFQSGAB-SQOUGZDYSA-N","O[C@H]1[C@H](O)[C@@H](O)C(=O)O[C@@H]1COP(O)(O)=O",-2.87,-4.85,{"v":4.4921099707347693E-13,"d":"0.00"},{"v":2.0005962219384568,"d":"2.00"},3,0,1,0.019,258.01,5,7,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"v":11.6,"d":"11.60"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"$nulls":3},{"v":-5.3,"d":"-5.300"},{"v":-6.33,"d":"-6.330"},-7.445,0,null,"6-Phospho-D-glucono-1,5-lactone","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[7031,258.08921,"C15H14O4","Yangonin",null,5.181262712980011,null,null,"KEGG",null,null,"C09980",{"$nulls":3},"500-62-9",null,null,"XLHIYUYCSMZCCC-VMPITWQZSA-N","COc1ccc(cc1)\\C=C\\C1=CC(OC)=CC(=O)O1",2.48,2.48,{"v":3.9616177672288285E-14,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},258.09,0,3,null,-4.5,{"v":-5.1,"d":"-5.10"},{"v":-7.3,"d":"-7.30"},{"$nulls":11},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},2.482,0]
[7072,259.04571,"C6H14NO8P","glycerophosphoserine",null,11.388584757412321,null,null,"Metacyc",{"$nulls":5},"CPD0-2030",{"$nulls":3},"ZWZWYGMENQVNFU-AKGZTFGVSA-N","NC(COP(O)(=O)OCC(O)CO)C(O)=O",-4.23,-5.64,{"v":0.0124327352558405,"d":"0.01"},{"v":2.0000251793098838,"d":"2.00"},8,0,1,0.019,259.05,5,7,null,7.1,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-7.22,"d":"-7.220"},{"v":-7.82,"d":"-7.820"},-8.523,0]
[7130,260.02972,"C6H13O9P","L-Gulose 1-phosphate",null,14.305993245983165,"Central","Carbohydrate Metabolism","KEGG","Ascorbate and aldarate metabolism","map00053+C15924","C15924",{"$nulls":6},"HXXFSFRBOHSIMQ-QRXFDPRISA-N","C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O",-3.06,-5.12,{"v":1.6274793314415257E-12,"d":"0.00"},{"v":1.9990167155662015,"d":"2.00"},3,0,1,0.023,260.0297185,6,8,null,-2.981099581,{"v":-3.648409377,"d":"-3.65"},{"v":-3.679259434,"d":"-3.68"},{"v":-3.962295317,"d":"-3.96"},{"v":-4.398493601,"d":"-4.40"},null,{"v":1.155371848,"d":"1.16"},{"v":6.218893458,"d":"6.22"},{"v":12.22009697,"d":"12.22"},{"v":13.20386905,"d":"13.20"},{"v":14.41720845,"d":"14.42"},{"v":15.02825438,"d":"15.03"},null,null,-5.503,-6.614,-7.666,0,null,null,"Central","TBR",null,null,"lma","tcr","hsa","dme"]
[7139,260.02972,"C6H13O9P","alpha-D-Glucose 3-phosphate",null,14.341532276587017,null,null,"KEGG",null,null,"C03811",{"$nulls":4},10244,null,"JZWRCHGIQIXEPB-TVIMKVIFSA-N","OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O",-3.06,-5.15,{"v":1.3791476656065346E-12,"d":"0.00"},{"v":2.003882513822029,"d":"2.00"},3,0,1,0.023,260.03,6,8,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,{"v":1.1,"d":"1.10"},{"v":6.1,"d":"6.10"},{"v":11.3,"d":"11.30"},{"v":12.9,"d":"12.90"},{"v":13.6,"d":"13.60"},{"v":14.7,"d":"14.70"},null,null,{"v":-5.52,"d":"-5.520"},{"v":-6.7,"d":"-6.700"},-7.692,0]
[7204,261.11134,"C13H15N3O3","Trp-Gly",null,7.847662027357102,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":8},"UYKREHOKELZSPB-JTQLQIEISA-N","N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O",-2.63,-2.8,{"v":0.09090909090910676,"d":"0.09"},{"v":0.9999953544991693,"d":"1.00"},5,2,0,0.015,261.11,4,4,null,8,{"v":-4.8,"d":"-4.80"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":15.5,"d":"15.50"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":-2.63,"d":"-2.630"},{"v":-2.72,"d":"-2.720"},-3.287,0,"WG"]
[7211,261.13247,"C10H19N3O5","Thr-Ala-Ala",null,9.573205234133418,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O",-6.06,-5.62,{"v":0.03828650388355344,"d":"0.04"},{"v":1.0000029796513181,"d":"1.00"},6,0,0,0.019,261.13,5,6,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-6.09,"d":"-6.090"},{"v":-5.97,"d":"-5.970"},{"v":-5.82,"d":"-5.820"},0,"TAA"]
[7271,263.04636,"C9H13NO6S","Epinephrinesulfate",null,8.254225290578741,null,null,"HMDB",{"$nulls":4},"HMDB01876",{"$nulls":4},"AELFRHHZGTVYGJ-QMMMGPOBSA-N","CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1",-2.59,-2.59,{"v":0.6661394245837932,"d":"0.67"},{"v":1.073593865646196,"d":"1.07"},5,1,0,0.015,263.05,4,6,null,9.3,{"v":-3.2,"d":"-3.20"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":-2.3,"d":"-2.30"},{"v":10.1,"d":"10.10"},{"v":14.2,"d":"14.20"},{"$nulls":5},{"v":-2.59,"d":"-2.590"},{"v":-2.58,"d":"-2.580"},-2.308,0]
[7307,264.10448,"C12H16N4OS","Thiamin",{"v":19.39,"d":"19.39000"},10.565054142661122,"Central","Metabolism of Cofactors and Vitamins","medium_KEGG_Metacyc_HMDB","Thiamine metabolism","map00730+C00378","C00378",null,"HMDB00235","THIAMINE","59-43-8",9530,5242,"JZRWCGZRTZMZEH-UHFFFAOYSA-N","Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N",-3.1,-4.68,{"v":1.0003161278080859,"d":"1.00"},{"v":3.1627778474022975E-7,"d":"0.00"},4,2,0,0.008,265.11,2,4,1,5.5,{"v":-2.1,"d":"-2.10"},{"v":-2.6,"d":"-2.60"},{"v":-6,"d":"-6.00"},{"v":-8.3,"d":"-8.30"},null,{"v":15.5,"d":"15.50"},{"v":19.3,"d":"19.30"},{"$nulls":6},{"v":-3.41,"d":"-3.410"},{"v":-3.1,"d":"-3.100"},-3.098,0,null,"Thiamine_Vitamin B1_Aneurin_Antiberiberi factor","Central","medium_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[7362,265.11028,"C17H15NO2","(-)-Annonaine",null,6.700090544381902,null,null,"KEGG",null,null,"C09339",{"$nulls":3},"1862-41-5",null,null,"VZTUKBKUWSHDFM-CYBMUJFWSA-N","C1Oc2cc3CCN[C@@H]4Cc5ccccc5-c(c2O1)c34",2.94,-0.3,{"v":0.7597469266479692,"d":"0.76"},{"v":1,"d":"1.00"},0,2,0,0.004,265.11,1,3,null,9.5,{"v":-5,"d":"-5.00"},{"v":-5.9,"d":"-5.90"},null,null,{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.23,"d":"-0.230"},{"v":0.88,"d":"0.880"},{"v":2.33,"d":"2.330"},0,null,"Anonaine"]
[7403,266.13789,"C12H18N4O3","L-lysine-p-nitroanilide",null,9.089584257630802,null,null,"Metacyc",{"$nulls":5},"CPD-7684",{"$nulls":3},"VUUNELJIFNFWJC-UHFFFAOYSA-N","NCCCCC(N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O",0.73,-5.39,{"v":2.1069865877137954,"d":"2.11"},{"v":1.0001994864287216,"d":"1.00"},7,1,0,0.011,266.14,3,5,1,10.2,{"v":8.3,"d":"8.30"},{"v":-6,"d":"-6.00"},null,null,{"v":1,"d":"1.00"},{"v":12.7,"d":"12.70"},{"$nulls":7},{"v":-4.95,"d":"-4.950"},{"v":-2.87,"d":"-2.870"},-0.637,0]
[7432,266.26097,"C18H34O","[FA (18:1)] 11-octadecenal",null,3.6622806467881253,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000100",{"$nulls":5},"YSSVMXHKWSNHLH-BQYQJAHWSA-N","CCCCCC/C=C/CCCCCCCCCC=O",6.63,6.63,{"v":1.1368260061531205E-16,"d":"0.00"},{"v":2.7828247621407467E-7,"d":"0.00"},15,0,0,{"v":0,"d":"0.000"},266.2609657,0,1,null,-6.944306,{"$nulls":5},15.55551402,{"$nulls":7},6.625,6.625,6.625,0]
[7470,268.0712,"C9H17O7P","DHAP(6:0)",null,6.247926691790645,null,null,"HMDB",{"$nulls":4},"HMDB11679",{"$nulls":4},"DYGQOKMJJPXFMO-UHFFFAOYSA-N","CCCCCC(=O)OCC(=O)COP(O)(O)=O",0.82,-1.22,{"v":1.0316227766016836E-16,"d":"0.00"},{"v":1.9984177983964584,"d":"2.00"},10,0,1,0.007,268.07,2,5,null,-7,{"v":-8.5,"d":"-8.50"},{"$nulls":4},{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":15.7,"d":"15.70"},{"$nulls":5},{"v":-1.62,"d":"-1.620"},{"v":-2.74,"d":"-2.740"},-3.786,0]
[7528,268.24023,"C17H32O2","[FA methyl(16:1)] 7-methyl-6E-hexadecenoic acid",null,4.084631363954188,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020203",{"$nulls":5},"DINXWFVSXJCVPK-JQIJEIRASA-N","CCCCCCCCC/C(=C/CCCCC(=O)O)/C",6.14,6.12,{"v":0,"d":"0.00"},{"v":0.9999125973577576,"d":"1.00"},13,0,0,0.004,268.2402303,1,2,{"$nulls":7},4.941562522,{"$nulls":7},5.474,3.713,2.721,0]
[7561,269.12498,"C11H19N4O4","2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine",null,19.14626670835727,null,null,"KEGG_Metacyc_HMDB",null,null,"C04692",null,"HMDB11654","2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",null,1281,3400,"YBMOTEQVMANKGX-JAMMHHFISA-O","C[NH2+]C(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O",-6.53,-7.89,{"v":2.691748384497864,"d":"2.69"},{"v":2.0003159767862404,"d":"2.00"},8,1,0,0.018,271.14,5,6,1,10.6,{"v":9.4,"d":"9.40"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":1.4,"d":"1.40"},{"v":2.1,"d":"2.10"},{"v":12.5,"d":"12.50"},{"$nulls":5},{"v":-7.07,"d":"-7.070"},{"v":-6.53,"d":"-6.530"},-6.645,0,null,"Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine_EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine_Elongation factor 2",null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc"]
[7602,270.07292,"C6H15N4O6P","D-Lombricine",null,14.717548657767544,"Central","Amino Acid Metabolism","KEGG_Metacyc","Glycine, serine and threonine metabolism","map00260+C01726","C01726",null,null,"LOMBRICINE","18416-85-8",32969,null,"GSDBGCKBBJVPNC-SCSAIBSYSA-N","N[C@H](COP(O)(=O)OCCN=C(N)N)C(O)=O",-6.31,-5.23,{"v":1.0074458565187545,"d":"1.01"},{"v":1.9999998098879304,"d":"2.00"},8,0,1,0.019,270.07,5,8,null,11.3,{"v":7.1,"d":"7.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":-6.45,"d":"-6.450"},{"v":-6.98,"d":"-6.980"},-8.073,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[7653,270.21949,"C16H30O3","[FA oxo(16:0)] 2-oxo-hexadecanoic acid",null,4.0358105542314755,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060050",{"$nulls":5},"ZVNHILZUTNYFGT-UHFFFAOYSA-N","CCCCCCCCCCCCCCC(=O)C(=O)O",{"v":6.1,"d":"6.10"},5.85,{"v":2.204404718722365e-19,"d":"0.00"},{"v":0.9999959862309775,"d":"1.00"},14,0,0,0.004,270.2194948,1,3,null,-9.656708668,{"$nulls":5},3.60355412,{"$nulls":7},4.209,2.759,2.578,0]
[7669,270.25588,"C17H34O2","[FA methyl(16:0)] 14-methyl-hexadecanoic acid",null,3.971479557976289,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020011",{"$nulls":5},"FXUKWLSZZHVEJD-UHFFFAOYSA-N","CCC(C)CCCCCCCCCCCCC(=O)O",6.54,6.53,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},14,0,0,0.004,270.2558803,1,2,{"$nulls":7},4.952019655,{"$nulls":7},5.888,4.129,3.129,0]
[7734,272.06847,"C15H12O5","[Fv hydroxy(4:0)] 2,4,2',4'-Tetrahydroxychalcone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120128",{"$nulls":3},491197,null,"ZWTDXYUDJYDHJR-QHHAFSJGSA-N",{"$nulls":30},0]
[7737,272.06847,"C15H12O5","[Fv Trihydroxy(9:1)] 5,8,4'-Trihydroxyflavanone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140104",{"$nulls":5},"SMRHIFAZRRVAQZ-UHFFFAOYSA-N",{"$nulls":30},0]
[7801,272.21402,"C19H28O","5a-Androst-3-en-17-one",null,5.1311337353059905,null,null,"HMDB",{"$nulls":4},"HMDB06046",{"$nulls":4},"RJWNCDOWHNLVPF-HKQXQEGQSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@]34C)[C@@H]1CCC2=O",4.79,4.79,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":9.9999999999e-12,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},272.21,0,1,null,-7.5,{"$nulls":5},{"v":20,"d":"20.00"},{"$nulls":7},{"v":4.79,"d":"4.790"},{"v":4.79,"d":"4.790"},4.792,0]
[7833,272.2504,"C20H32","[PR] (-)-16-Atisene",null,4.913122234863938,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104150004",{"$nulls":5},"LFRRHLVVLXYROS-RXWAUAPXSA-N","CC1(CCCC2(C1CCC34C2CC(CC3)C(=C)C4)C)C",5.62,5.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},272.250401,0,0,{"$nulls":15},5.616,5.616,5.616,0]
[7892,274.04774,"C14H10O6","Athyriol",null,6.223046253987119,null,null,"KEGG",null,null,"C10052",{"$nulls":3},"28283-84-3",null,null,"IFNAQIAMTNJLIF-UHFFFAOYSA-N","COc1cc(O)c2C(=O)c3cc(O)c(O)cc3Oc2c1",2.54,2.54,{"v":4.477592593073224e-14,"d":"0.00"},{"v":1.304206146384163,"d":"1.30"},1,3,0,0.011,274.05,3,5,null,-4.5,{"v":-4.9,"d":"-4.90"},{"v":-6.3,"d":"-6.30"},{"v":-7.3,"d":"-7.30"},{"v":-7.9,"d":"-7.90"},null,{"v":7.5,"d":"7.50"},{"v":9.3,"d":"9.30"},{"v":12,"d":"12.00"},{"$nulls":5},{"v":2.54,"d":"2.540"},{"v":2.3,"d":"2.300"},0.978,0,null,"3-Methoxy-1,6,7-trihydroxyxanthone"]
[7933,274.19328,"C18H26O2","[FA (18:1/2:0)] 17-octadecene-9,11-diynoic acid",null,4.04154408796394,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030558",{"$nulls":5},"OASRDXXKKGHDJZ-UHFFFAOYSA-N","C=CCCCCC#CC#CCCCCCCCC(=O)O",6.01,5.97,{"v":0,"d":"0.00"},{"v":0.999964683748976,"d":"1.00"},14,0,0,0.004,274.1932801,1,2,{"$nulls":7},4.547989933,{"$nulls":7},5.014,3.241,2.531,0]
[7958,274.23081,"C16H31FO2","[FA (16:0)] 2-fluoro-hexadecanoic acid",null,4.012214788722826,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090041",{"$nulls":5},"JGRIJJOLCNCSNX-UHFFFAOYSA-N","CCCCCCCCCCCCCCC(C(=O)O)F",6.28,6.21,{"v":0,"d":"0.00"},{"v":0.9999803111103391,"d":"1.00"},14,0,0,0.004,274.2308084,1,2,{"$nulls":7},4.294229776,{"$nulls":7},5.047,3.309,2.775,0]
[8000,276.01241,"C13H9N2OClS","2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole",null,4.877945266116325,null,null,"KEGG",null,null,"C11570",{"$nulls":4},963,null,"YYYQPKTVZBOSKG-UHFFFAOYSA-N","Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl",3.86,3.86,{"v":1.000000039800717E-11,"d":"0.00"},{"v":1,"d":"1.00"},2,3,0,{"v":0,"d":"0.000"},276.01,0,2,null,-2,{"v":-9.4,"d":"-9.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"$nulls":8},{"v":3.87,"d":"3.870"},{"v":3.87,"d":"3.870"},3.865,0]
[8054,276.20893,"C18H28O2","[FA (18:2)] 4,8-octadecadiynoic acid",null,4.008562123234451,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030520",{"$nulls":5},"YZDIRPUOQIVUSQ-UHFFFAOYSA-N","CCCCCCCCCC#CCCC#CCCC(=O)O",6.32,6.23,{"v":0,"d":"0.00"},{"v":0.9999857923225608,"d":"1.00"},14,0,0,0.004,276.2089301,1,2,{"$nulls":7},4.152529259,{"$nulls":7},4.951,{"v":3.25,"d":"3.250"},2.806,0]
[8091,276.20893,"C18H28O2","19-Nor-5-androstenediol",null,6.124323324936965,null,"Lipids: Sterol lipids","HMDB",{"$nulls":4},"HMDB04590",{"$nulls":4},"VVUQRXPUVKXAIO-XFUVECHXSA-N","C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O",2.5,2.5,{"v":1.9011209582167601E-10,"d":"0.00"},{"v":6.70768061135852e-10,"d":"0.00"},0,0,0,0.007,276.21,2,2,null,-0.8,{"v":-1.5,"d":"-1.50"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":2.5,"d":"2.500"},{"v":2.5,"d":"2.500"},2.498,0]
[8132,278.06678,"C9H15N2O6P","Pyrimidine 5'-deoxynucleotide",null,9.693203694906359,null,null,"KEGG",null,null,"C08249",{"$nulls":6},"QDAORZZEZZMZPB-DJLDLDEBSA-O","O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1CN=CC=C1",-3.95,-3.9,{"v":7.9426640923787846E-5,"d":"0.00"},{"v":1.9980186981400188,"d":"2.00"},4,0,1,0.011,278.07,3,7,null,4.9,{"v":-0.9,"d":"-0.90"},{"v":-3.2,"d":"-3.20"},{"v":-6.8,"d":"-6.80"},null,null,{"v":1.1,"d":"1.10"},{"v":6.3,"d":"6.30"},{"v":14,"d":"14.00"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-4.39,"d":"-4.390"},-5.467,0]
[8179,278.22458,"C18H30O2","[FA methyl(17:3)] 16-methyl-6Z,9Z,12Z-heptadecatrienoic acid",null,4.189904556503328,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020209",{"$nulls":5},"KGQONBKICZUGHP-LJFLDRDWSA-N","CC(C)CC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O",{"v":5.9,"d":"5.90"},5.89,{"v":0,"d":"0.00"},{"v":0.999916351832051,"d":"1.00"},12,0,0,0.004,278.2245802,1,2,{"$nulls":7},4.922492763,{"$nulls":7},5.223,{"v":3.46,"d":"3.460"},2.481,0]
[8183,278.22458,"C18H30O2","[FA (18:3)] 8E,10E,12Z-octadecatrienoic acid",null,4.094329741034518,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030144",{"$nulls":5},"DQGMPXYVZZCNDQ-KBPWROHVSA-N","CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)O",6.06,6.04,{"v":0,"d":"0.00"},{"v":0.9999097902920829,"d":"1.00"},13,0,0,0.004,278.2245802,1,2,{"$nulls":7},4.955292456,{"$nulls":7},5.407,3.648,2.646,0]
[8234,280.09153,"C10H20N2O3S2","Met-Met",null,6.4653434112906565,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O",-2.52,-2.72,{"v":0.20076000891318133,"d":"0.20"},{"v":0.999992373008414,"d":"1.00"},9,0,0,0.011,280.09,3,4,null,8.4,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.9,"d":"3.90"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-2.52,"d":"-2.520"},{"v":-2.55,"d":"-2.550"},-3.004,0,"MM"]
[8290,280.24023,"C18H32O2","[FA (18:2)] 2,4-octadecadienoic acid",null,3.9454598628299733,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030306",{"$nulls":5},"ADHNUPOJJCKWRT-JLXBFWJWSA-N","CCCCCCCCCCCCC/C=C/C=C/C(=O)O",6.78,6.77,{"v":0,"d":"0.00"},{"v":0.9999120112286698,"d":"1.00"},14,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.944465468,{"$nulls":7},{"v":6.12,"d":"6.120"},{"v":4.36,"d":"4.360"},3.365,0]
[8331,280.24023,"C18H32O2","[FA (18:1)] 11-octadecynoic acid",null,3.8947674130675662,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030569",null,null,"19220-40-7",38394,null,"GDRONPBCNLMFBT-UHFFFAOYSA-N","CCCCCCC#CCCCCCCCCCC(=O)O",6.73,6.72,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},15,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.952019655,{"$nulls":7},6.075,4.315,3.316,0]
[8359,281.11241,"C11H15N5O4","N6-Methyladenosine",null,7.888541905019501,null,null,"HMDB",{"$nulls":4},"HMDB04044",{"$nulls":4},"VQAYFKKCNSOZKM-IOSLPCCCSA-N","CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",-1.79,-3.02,{"v":1.2637788255036067E-4,"d":"0.00"},{"v":3.3030203512945711E-4,"d":"0.00"},3,2,0,0.014,281.11,4,8,null,5.1,{"v":2.7,"d":"2.70"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":12.5,"d":"12.50"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":18.6,"d":"18.60"},{"$nulls":4},{"v":-1.91,"d":"-1.910"},{"v":-1.79,"d":"-1.790"},-1.789,0]
[8382,282.09642,"C11H14N4O5","8-Oxocoformycin",null,8.24643055583418,null,null,"KEGG_Metacyc",null,null,"C02243",null,null,"8-OXOCOFORMYCIN",null,2324,null,"PICFAMQFTUCMDC-PNHWDRBUSA-N","OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC=NCC2=O",-1.9,-3.61,{"v":2.6371466025009528E-4,"d":"0.00"},{"v":0.5008031976790134,"d":"0.50"},2,1,0,0.014,282.1,4,8,null,5.4,{"v":4.1,"d":"4.10"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},null,{"v":9,"d":"9.00"},{"v":12.2,"d":"12.20"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"$nulls":3},{"v":-2.13,"d":"-2.130"},{"v":-1.91,"d":"-1.910"},-2.175,0]
[8423,282.25588,"C18H34O2","[FA (7:2/11:0)] 11-Cycloheptylundecanoic acid",null,4.1762482032838255,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates",null,"C12103","LMFA01140008",{"$nulls":5},"OMZUUGOYASJZKP-UHFFFAOYSA-N","OC(=O)CCCCCCCCCCC1CCCCCC1",6.52,6.51,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},11,0,0,0.004,282.26,1,2,{"$nulls":7},5,{"$nulls":7},{"v":5.87,"d":"5.870"},{"v":4.11,"d":"4.110"},{"v":3.11,"d":"3.110"},0,null,"omega-Cycloheptylundecanoic acid"]
[8484,284.03209,"C15H8O6","munjistin",null,6.604315160078061,null,null,"Metacyc",{"$nulls":5},"CPD-9759",{"$nulls":3},"PLDISGVCDWLKQC-UHFFFAOYSA-M","OC(=O)C1=C(O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O",3.34,1.5,{"v":1.5943873237365207E-14,"d":"0.00"},{"v":1.0598518692735814,"d":"1.06"},1,2,0,0.011,284.03,3,6,null,-4.8,{"v":-7.3,"d":"-7.30"},{"v":-7.4,"d":"-7.40"},{"v":-8.3,"d":"-8.30"},null,null,{"v":1,"d":"1.00"},{"v":10.2,"d":"10.20"},{"v":12.3,"d":"12.30"},{"$nulls":5},{"v":0.44,"d":"0.440"},{"v":0.39,"d":"0.390"},0.363,0]
[8530,284.14125,"C18H20O3","alpha,alpha'-Diethyl-3,4,4'-stilbenetriol",{"$nulls":4},"KEGG",null,null,"C14740",{"$nulls":3},"71113-07-0",null,null,"MOVGOKPAVPTKIV-FOCLMDBBSA-N",{"$nulls":30},0,null,"3,4,4'-Trihydroxy-alpha,alpha'-diethylstilbene_(E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol"]
[8580,285.03619,"C6H12N3O8P","2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine",null,13.970379964704723,"Central","Nucleotide Metabolism","KEGG_HMDB","Purine metabolism","map00230+C04640","C04640",null,"HMDB06211",null,"6157-85-3",971,3442,"OKXISSDNJVDCJE-KKQCNMDGSA-N","O[C@H]1[C@H](NC(=N)NC=O)O[C@H](OP(O)(O)=O)[C@H]1O",-4.42,-4.42,{"v":1.9948642903033786E-4,"d":"0.00"},{"v":1.9987019630355904,"d":"2.00"},3,0,1,0.025,285.04,7,9,null,5.3,{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},{"v":-6.7,"d":"-6.70"},null,{"v":1.1,"d":"1.10"},{"v":6.3,"d":"6.30"},{"v":12.2,"d":"12.20"},{"v":13.3,"d":"13.30"},{"v":13.9,"d":"13.90"},{"$nulls":3},{"v":-4.74,"d":"-4.740"},{"v":-6.17,"d":"-6.170"},-7.294,0,null,"2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine_1-(5'-Phosphoribosyl)-N-formylglycinamidine_5'-Phosphoribosyl-N-formylglycinamidine_5'-Phosphoribosylformylglycinamidine","Central",null,null,"pfa","lma","tcr","hsa","dme"]
[8621,286.04774,"C15H10O6","[Fv] Aureusidin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130041",{"$nulls":5},"WBEFUVAYFSOUEA-UHFFFAOYSA-N",{"$nulls":30},0]
[8662,286.08412,"C16H14O5","[Fv] Naringenin 5-methyl ether",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140555",{"$nulls":3},562856,null,"CWZLMWSCLBFCBY-UHFFFAOYSA-N",{"$nulls":30},0]
[8664,286.08412,"C16H14O5","[Fv] Dihydrowogonin",null,5.674448448123231,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140661",{"$nulls":3},215702,null,"FKAOWOSRYSMEBS-UHFFFAOYSA-N","COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O",2.98,2.98,{"v":6.193955378739069e-14,"d":"0.00"},{"v":0.9496205815150274,"d":"0.95"},2,2,0,0.007,286.0841236,2,5,null,-4.436506684,{"v":-4.682883699,"d":"-4.68"},{"v":-5.408857441,"d":"-5.41"},{"v":-6.173098872,"d":"-6.17"},{"v":-7.926114464,"d":"-7.93"},null,{"v":7.790255534,"d":"7.79"},{"v":11.10841827,"d":"11.11"},{"v":15.20400228,"d":"15.20"},{"$nulls":5},2.979,2.834,1.795,0]
[8713,286.22967,"C20H30O","[PR] 11-cis-Retinol",null,4.576478306395629,"Central","Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Retinol metabolism","map00830+C00899","C00899","LMPR01090005","HMDB06216","CPD-882",null,728,41501,"FPIPGXGPPPQFEQ-IOUUIBBYSA-N","CC(=C/CO)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",4.69,4.69,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},5,0,0,0.003,286.23,1,1,null,-2.2,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":4.69,"d":"4.690"},{"v":4.69,"d":"4.690"},4.694,0,null,"11-cis-Retinol","Central",{"$nulls":5},"hsa","dme"]
[8760,287.15214,"C17H21NO3","Mesembrenone",null,5.5812488307562615,null,null,"KEGG",null,null,"C09223",{"$nulls":3},"80287-15-6",null,null,"HDNHBCSWFYFPAN-IRXDYDNUSA-N","COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1CC(=O)C=C2",2.05,-1.41,{"v":0.09090909090910745,"d":"0.09"},{"v":1.5848931899492246E-9,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},287.15,0,4,null,8,{"v":-4.9,"d":"-4.90"},{"v":-5.5,"d":"-5.50"},{"v":-6.1,"d":"-6.10"},null,null,{"v":17.8,"d":"17.80"},{"$nulls":7},{"v":-0.45,"d":"-0.450"},{"v":1.32,"d":"1.320"},2.006,0]
[8820,288.09977,"C16H16O5","7,2'-Dihydroxy-4'-methoxy-isoflavanol",null,5.950639092421364,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Isoflavonoid biosynthesis","map00943+C16187","C16187",null,null,"CPD-3441",{"$nulls":3},"YZBBUYKPTHDZHF-KNVGNIICSA-N","COC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC=C2C1O",{"v":1.8,"d":"1.80"},1.84,{"v":5.352005645793785e-13,"d":"0.00"},{"v":0.7975747070143356,"d":"0.80"},2,2,0,{"v":0.01,"d":"0.010"},288.1,3,5,null,-3.3,-4.6,-5.2,-5.8,-6,null,8.9,9.5,14,{"$nulls":5},{"v":1.85,"d":"1.850"},{"v":1.83,"d":"1.830"},1.433,0,null,"DMI"]
[8861,288.20893,"C19H28O2","3beta-Hydroxy-5-androsten-16-one",null,5.852069117310668,null,null,"KEGG",null,null,"C15335",{"$nulls":6},"IHHKCVMULSSIQO-RHNZQBAGSA-N","C[C@@]12CC(=O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2",2.85,2.85,{"v":3.9810756864481857E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},0,0,0,0.003,288.21,1,2,null,-1.4,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":2.85,"d":"2.850"},{"v":2.85,"d":"2.850"},{"v":2.85,"d":"2.850"},0,null,"5-Androsten-3beta-ol-16-one"]
[8885,288.24532,"C20H32O","[PR] 17,18-Epoxy-8,10,13(15)-lobatriene",null,4.4065861076346735,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104460001",{"$nulls":3},582517,null,"PLMPUHCOGGTVIR-JZXJGBJOSA-N","CC(=C)C1CC(CCC1(C)C=C)C(=CCC2C(O2)(C)C)C",5.36,5.36,{"v":5.962007197647365e-14,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},288.2453156,0,1,null,-4.224607504,{"$nulls":13},{"v":5.36,"d":"5.360"},{"v":5.36,"d":"5.360"},{"v":5.36,"d":"5.360"},0]
[8912,289.13141,"C16H19NO4","Zephyranthine",null,8.330084510530279,null,null,"KEGG",null,null,"C12170",{"$nulls":3},"2030-55-9",null,null,"VJILFEGOWCJNIK-DNZXADHWSA-N","O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C(C23)[C@@H]1O",0.33,-3.16,{"v":0.5000000000011378,"d":"0.50"},{"v":2.574919031997315E-5,"d":"0.00"},0,1,0,0.007,289.13,2,5,null,9,{"v":-3.2,"d":"-3.20"},{"v":-3.3,"d":"-3.30"},{"v":-5.3,"d":"-5.30"},{"v":-6.2,"d":"-6.20"},null,{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-2.86,"d":"-2.860"},{"v":-1.26,"d":"-1.260"},0.037,0]
[8981,290.12666,"C15H18N2O4","6-hydroxy-indole-3-acetyl-valine",null,6.700309489434924,null,null,"Metacyc","IAA degradation V",{"$nulls":4},"CPD-9583",{"$nulls":3},"SEUUNRVBBVWRRE-UHFFFAOYSA-M","CC(C)C(NC(=O)CC1=CNC2=C1C=CC(O)=C2)C(O)=O",1.83,1.64,{"v":7.946444624839895e-12,"d":"0.00"},{"v":1.2402432398846175,"d":"1.24"},5,2,0,0.014,290.13,4,4,null,-2.1,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":15.8,"d":"15.80"},{"v":17.1,"d":"17.10"},{"$nulls":4},{"v":0.24,"d":"0.240"},{"v":-1.41,"d":"-1.410"},-1.871,0]
[9019,290.26097,"C20H34O","[PR (3:0)] (-)-1(10),4,14-prenyl-germacatrien-6beta-ol",null,4.478752750951646,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104450002",{"$nulls":5},"OUVXRPFTQJMCGW-BRPRPXEGSA-N","C/C/1=C\\CC/C(=C/[C@@H]([C@@H](CC1)[C@@H](C)CCC=C(C)C)O)/C",5.73,5.73,{"v":1.2502289178851945E-10,"d":"0.00"},{"v":4.6320804112399144E-11,"d":"0.00"},4,0,0,0.003,290.2609657,1,1,null,-0.90301046,{"$nulls":5},19.33422391,{"$nulls":7},5.734,5.734,5.734,0]
[9060,291.21983,"C18H29NO2","Penbutolol",null,5.542169760324802,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07416",{"$nulls":3},"38363-40-5",null,1719,"KQXKVJAGOJTNJS-HNNXBMFYSA-N","CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1",3.55,0.3,{"v":0.8631931113974275,"d":"0.86"},{"v":7.9432192520095566E-6,"d":"0.00"},7,1,0,0.007,291.22,2,3,null,9.8,{"v":-3.2,"d":"-3.20"},{"v":-5.2,"d":"-5.20"},{"$nulls":3},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":0.34,"d":"0.340"},{"v":1.24,"d":"1.240"},2.717,0]
[9106,292.20384,"C18H28O3","[FA hydroxy(18:2)] 8-hydroxy-9,11-octadecadiynoic acid",null,4.200355479136681,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050284",{"$nulls":5},"PAJZUMALTGAWTA-UHFFFAOYSA-N","CCCCCCC#CC#CC(CCCCCCC(=O)O)O",5.08,5.02,{"v":8.832801324585516e-13,"d":"0.00"},{"v":0.9999845359893489,"d":"1.00"},14,0,0,0.007,292.2038448,2,3,null,-3.053901538,{"$nulls":5},4.285435281,14.41677746,{"$nulls":6},3.846,2.111,1.582,0]
[9111,292.20384,"C18H28O3","10-OPDA",null,4.396415571973827,null,"Lipids: Fatty Acyls","KEGG","alpha-Linolenic acid metabolism","map00592+C16325","C16325",{"$nulls":6},"IYEHRWJNUWAXAD-JMTMCXQRSA-N","CC/C=C\\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O",5.08,5.06,{"v":1.1141922389509297E-14,"d":"0.00"},{"v":0.9999391087907744,"d":"1.00"},11,0,0,0.003,292.2038448,1,3,null,-4.953039871,{"$nulls":5},{"v":4.784583566,"d":"4.78"},{"v":18.45154829,"d":"18.45"},{"$nulls":6},4.288,2.513,1.631,0,null,"10-Oxo-11,15-phytodienoic acid_(11Z,15Z)-10-Oxo-11,15-phytodienoic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[9152,293.17394,"C15H23N3O3","Lys-Phe",null,8.815073675639303,null,"Peptide(di-)","Peptides","Basic peptide",{"$nulls":8},"QCZYYEFXOBKCNQ-STQMWFEESA-N","NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O",-3.85,-5.51,{"v":1.141409065810434,"d":"1.14"},{"v":0.9999952393413625,"d":"1.00"},9,1,0,0.014,293.17,4,5,null,10.2,{"v":8.4,"d":"8.40"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.7,"d":"3.70"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-5.32,"d":"-5.320"},{"v":-4.79,"d":"-4.790"},-3.849,0,"KF"]
[9190,294.17321,"C19H22N2O","corynantheal",null,5.376476235676118,null,"Biosynthesis of Secondary Metabolites","Metacyc","cinchona alkaloids biosynthesis",{"$nulls":4},"CPD-9851",{"$nulls":3},"SERYQFDKEYVUFP-DEYYWGMASA-O","C=CC1CN2CCC3=C(NC4=C3C=CC=C4)C2CC1CC=O",2.24,-0.58,{"v":0.009900990099010028,"d":"0.01"},{"v":1.0398097154714566E-6,"d":"0.00"},3,2,0,0.003,294.17,1,2,null,7,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":15,"d":"15.00"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":1.09,"d":"1.090"},{"v":2.48,"d":"2.480"},2.637,0]
[9243,295.01669,"C14H11NO2Cl2","Meclofenamate",null,5.232888385473666,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07117",{"$nulls":3},"644-62-2",null,null,"SBDNJUWAMKYJOX-UHFFFAOYSA-N","Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl",6.09,5.91,{"v":2.511886431508951e-13,"d":"0.00"},{"v":0.9999936984096479,"d":"1.00"},3,2,0,0.007,295.02,2,3,null,-3.6,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":17.1,"d":"17.10"},{"$nulls":6},{"v":4.38,"d":"4.380"},{"v":2.82,"d":"2.820"},2.572,0,null,"Meclofenamic acid"]
[9286,296.1233,"C11H16N6O4","2-Methylaminoadenosine",null,8.165177321145219,null,null,"KEGG",null,null,"C03218",{"$nulls":3},"13364-95-9",null,null,"UZWXAPMSNDKDNK-KQYNXXCUSA-N","CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",-1.94,-3.2,{"v":1.2586014365402105E-3,"d":"0.00"},{"v":3.3031764872141936E-4,"d":"0.00"},3,2,0,0.017,296.12,5,9,null,6.1,{"v":3.1,"d":"3.10"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},null,{"v":12.5,"d":"12.50"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":16.8,"d":"16.80"},{"v":19.8,"d":"19.80"},{"$nulls":3},{"v":-2.51,"d":"-2.510"},{"v":-1.96,"d":"-1.960"},{"v":-1.94,"d":"-1.940"},0]
[9350,296.27153,"C19H36O2","[FA (19:1)] 10Z-nonadecenoic acid",null,3.7896475593593912,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01030362","HMDB13622",{"$nulls":4},"BBOWBNGUEWHNQZ-KTKRTIGZSA-N","CCCCCCCC/C=C\\CCCCCCCCC(=O)O",7.23,7.22,{"v":0,"d":"0.00"},{"v":0.9998950285282946,"d":"1.00"},16,0,0,0.003,296.2715304,1,2,{"$nulls":7},5.021116877,{"$nulls":7},6.625,4.877,3.831,0]
[9351,296.27153,"C19H36O2","[FA (19:1)] 7E-nonadecenoic acid",null,3.792395005102779,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030363",{"$nulls":5},"MBSJMRUSWQBXNI-OUKQBFOZSA-N","CCCCCCCCCCC/C=C/CCCCCC(=O)O",7.23,7.21,{"v":0,"d":"0.00"},{"v":0.9999231240880064,"d":"1.00"},16,0,0,0.003,296.2715304,1,2,{"$nulls":7},4.885823669,{"$nulls":7},{"v":6.52,"d":"6.520"},4.753,3.799,0]
[9411,298.08412,"C17H14O5","Sayanedine",null,5.310337702288748,null,null,"KEGG",null,null,"C10527",{"$nulls":3},"30564-92-2",null,null,"JSDXTLJPMLRQOB-UHFFFAOYSA-N","COc1ccc2C(=O)C(=COc2c1)c1ccc(O)c(OC)c1",2.72,2.72,{"v":5.208425495387983e-14,"d":"0.00"},{"v":0.2847472489508012,"d":"0.28"},3,3,0,0.003,298.08,1,5,null,-4.5,{"v":-5,"d":"-5.00"},{"v":-5.1,"d":"-5.10"},{"v":-5.6,"d":"-5.60"},{"v":-8.2,"d":"-8.20"},null,{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":2.72,"d":"2.720"},{"v":2.72,"d":"2.720"},2.586,0]
[9442,298.19328,"C20H26O2","3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one",null,5.117221250400471,null,null,"KEGG",null,null,"C15277",{"$nulls":6},"HREDZMAPXFYEQW-LTFPLMDUSA-N","CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C",4.53,4.53,{"v":4.020882422590303e-15,"d":"0.00"},{"v":0.04772672107401455,"d":"0.05"},1,1,0,0.003,298.19,1,2,null,-5.4,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":4.53,"d":"4.530"},{"v":4.53,"d":"4.530"},4.509,0]
[9507,298.28718,"C19H38O2","[FA methyl(18:0)] 3-methyl-octadecanoic acid",null,3.7729164779420836,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020214",{"$nulls":5},"VBVVLSXIGCWRIN-UHFFFAOYSA-N","CCCCCCCCCCCCCCCC(C)CC(=O)O",7.43,7.42,{"v":0,"d":"0.00"},{"v":0.9999003833479142,"d":"1.00"},16,0,0,0.003,298.2871805,1,2,{"$nulls":7},4.998375207,{"$nulls":7},6.813,5.061,4.029,0]
[9549,299.24603,"C17H33NO3","Pentadecanoylglycine",null,4.176155899208101,null,null,"HMDB",{"$nulls":4},"HMDB13300",{"$nulls":5},"CCCCCCCCCCCCCCC(=O)NCC(O)=O",4.71,{"v":4.6,"d":"4.60"},{"v":1.1220184541760727E-10,"d":"0.00"},{"v":0.9999888822706369,"d":"1.00"},15,0,0,0.0067,299.45,2,3,null,-0.95,{"$nulls":5},4.05,15.99,{"$nulls":6},3.242,1.575,1.193,0]
[9574,300.06339,"C16H12O6","[Fv] Rengasin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130049",{"$nulls":5},"ZUJPCSCNGYJPAF-UHFFFAOYSA-N",{"$nulls":30},0]
[9632,300.13616,"C18H20O4","alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol",null,4.8371486493196425,null,null,"KEGG",null,null,"C14739",{"$nulls":6},"BMZDNFTWCWJBFC-BUHFOSPRSA-N","CC\\C(c1ccc(O)c(O)c1)=C(\\CC)c1ccc(O)c(O)c1",4.59,4.59,{"v":2.0047489345090846E-15,"d":"0.00"},{"v":0.7981915199793908,"d":"0.80"},4,2,0,0.013,300.14,4,4,null,-6.3,{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},null,null,{"v":8.9,"d":"8.90"},{"v":9.5,"d":"9.50"},{"v":12.3,"d":"12.30"},{"v":12.9,"d":"12.90"},{"$nulls":4},{"v":4.59,"d":"4.590"},{"v":4.57,"d":"4.570"},4.175,0,null,"3,4,3',4'-Tetrahydroxy-alpha,alpha'-diethylstilbene"]
[9641,300.17254,"C19H24O3","Testolactone",null,5.623078717663919,null,"Xenobiotics Drugs etc","KEGG",null,null,"C02197",{"$nulls":3},"968-93-4",9460,null,"BPEWUONYVDABNZ-DZBHQSCQSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2",3.23,3.23,{"v":1.0079432823472328E-14,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},300.17,0,2,null,-5,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":3.23,"d":"3.230"},{"v":3.23,"d":"3.230"},3.231,0]
[9687,300.24646,"C18H33FO2","[FA (18:1)] 18-fluoro-9Z-octadecenoic acid",null,3.8818123913073426,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090035",{"$nulls":5},"XZCKFYWUUUBKNC-UPHRSURJSA-N","C(CCCCF)CCC/C=C\\CCCCCCCC(=O)O",6.24,6.22,{"v":0,"d":"0.00"},{"v":0.999902697270321,"d":"1.00"},16,0,0,0.003,300.2464585,1,2,{"$nulls":7},4.988167284,{"$nulls":7},{"v":5.61,"d":"5.610"},3.857,2.832,0]
[9748,301.13141,"C17H19NO4","Oxymorphone",null,7.1319694779333345,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08019",{"$nulls":3},"76-41-5",null,null,"UQCNKQCJZOAFTQ-ISWURRPUSA-N","CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O",0.78,-2.59,{"v":0.13680688860361986,"d":"0.14"},{"v":0.07361273744667766,"d":"0.07"},0,1,0,0.007,301.13,2,5,null,8.2,{"v":-3.4,"d":"-3.40"},{"v":-5.1,"d":"-5.10"},{"v":-5.4,"d":"-5.40"},{"v":-8.1,"d":"-8.10"},null,{"v":10.1,"d":"10.10"},{"v":13.6,"d":"13.60"},{"v":16.2,"d":"16.20"},{"$nulls":5},{"v":-1.76,"d":"-1.760"},{"v":0.01,"d":"0.010"},0.785,0]
[9773,301.24056,"C20H31NO","Trihexyphenidyl",null,5.275586419685693,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07171",{"$nulls":3},"144-11-6",null,2936,"HWHLPVGTWGOCJO-UHFFFAOYSA-N","OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1",4.23,0.73,{"v":0.6661394245836236,"d":"0.67"},{"v":1.5848680739948967E-5,"d":"0.00"},5,1,0,0.003,301.24,1,2,null,9.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":2.32,"d":"2.320"},3.741,0]
[9811,302.07904,"C16H14O6","[Fv Trihydroxy,methoxy(9:1)] 5,7,3'-Trihydroxy-5'-methoxyflavanone",null,5.979389567403778,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140222",{"$nulls":5},"YNYGAMJOLICYES-AWEZNQCLSA-N","COC1=CC(=CC(=C1)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O",2.68,2.68,{"v":6.384425214104343e-14,"d":"0.00"},{"v":1.497180806652294,"d":"1.50"},2,2,0,{"v":0.01,"d":"0.010"},302.0790382,3,6,null,-4.5113198,-4.589794381,-5.201412069,-6.028662011,-7.028205826,null,7.264111832,9.01478413,10.61429574,15.38817336,{"$nulls":4},{"v":2.67,"d":"2.670"},2.301,0.783,0]
[9839,302.11542,"C17H18O5","Mucronulatol",null,5.31927715242124,null,null,"KEGG",null,null,"C10507",{"$nulls":3},"20878-97-1",null,null,"NUNFZNIXYWTZMW-LLVKDONJSA-N","COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O",2.88,2.88,{"v":6.136211458435952e-14,"d":"0.00"},{"v":0.6090258970542696,"d":"0.61"},3,2,0,0.007,302.12,2,5,null,-4.4,{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-5.4,"d":"-5.40"},{"v":-6,"d":"-6.00"},null,{"v":9.1,"d":"9.10"},{"v":9.7,"d":"9.70"},{"$nulls":6},{"v":2.88,"d":"2.880"},{"v":2.87,"d":"2.870"},2.609,0]
[9880,302.22458,"C20H30O2","[PR] Abietic acid",null,5.658730772904347,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Diterpenoid biosynthesis","map00904+C06087","C06087","LMPR0104050000",null,"CPD-8694","514-10-3",2363,41215,"RSWGJHLUYNHPMX-ONCXSQPRSA-N","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1",4.95,4.92,{"v":0,"d":"0.00"},{"v":0.9999601908677748,"d":"1.00"},2,0,0,0.003,302.22,1,2,{"$nulls":7},{"v":4.6,"d":"4.60"},{"$nulls":7},{"v":3.99,"d":"3.990"},{"v":2.22,"d":"2.220"},1.477,0,null,"Abietate_Abietic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[9936,303.13716,"C19H17N3O","Evodiamine",null,5.604493200075902,null,null,"KEGG",null,null,"C09187",{"$nulls":3},"518-17-2",null,null,"TXDUTHBFYKGSAH-SFHVURJKSA-N","CN1[C@H]2N(CCc3c2nc2ccccc32)C(=O)c2ccccc12",3.28,2.65,{"v":1.2589127253395837E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},302.13,0,3,null,4.1,{"v":-1.5,"d":"-1.50"},{"v":-8.8,"d":"-8.80"},{"$nulls":11},{"v":3.27,"d":"3.270"},{"v":3.28,"d":"3.280"},3.284,0]
[9971,304.0583,"C15H12O7","Pentahydroxyflavanone",null,6.66502598234083,null,"Biosynthesis of Secondary Metabolites","KEGG","Flavonoid biosynthesis","map00941+C05911","C05911",{"$nulls":4},7974,3435,"USQXPEWRYWRRJD-LBPRGKRZSA-N","Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1",2.23,2.23,{"v":4.2670179585940645E-14,"d":"0.00"},{"v":1.6835031543966315,"d":"1.68"},1,2,0,0.016,304.06,5,7,null,-4.5,{"v":-5,"d":"-5.00"},{"v":-6.4,"d":"-6.40"},{"v":-6.4,"d":"-6.40"},{"v":-6.6,"d":"-6.60"},null,{"v":7.3,"d":"7.30"},{"v":8.7,"d":"8.70"},{"v":10.5,"d":"10.50"},{"v":11.2,"d":"11.20"},{"v":14.6,"d":"14.60"},{"v":16.1,"d":"16.10"},null,null,{"v":2.22,"d":"2.220"},{"v":1.84,"d":"1.840"},0.126,0,null,"Dihydrotricetin"]
[10032,304.21508,"C18H28N2O2","RU 5135",null,10.008916928847803,null,null,"KEGG",null,null,"C13797",{"$nulls":3},"78774-26-2",null,null,"LLAKESJIQFAQJA-PLCDLCHKSA-N","C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=N2",1.2,-1.21,{"v":0.9843983377979811,"d":"0.98"},{"v":3.6634648835444622E-9,"d":"0.00"},0,0,0,0.007,304.22,2,4,null,10.8,{"v":-1.4,"d":"-1.40"},{"v":-7.8,"d":"-7.80"},{"$nulls":3},{"v":17.5,"d":"17.50"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.18,"d":"-1.180"},-0.549,0]
[10038,304.24023,"C20H32O2","Taxa-4(20),11(12)-dien-5alpha,13alpha-diol",null,5.797206474367911,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Diterpenoid biosynthesis","map00904+C11897","C11897","LMPR0104390005",null,"TAXA-42011-DIEN-5A13A-DIOL","357436-25-0",29682,41259,"VTDWDDILICLAEK-RDGCENLJSA-N","CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C",3.31,3.31,{"v":9.938544661540936e-11,"d":"0.00"},{"v":1.1924354044883307E-9,"d":"0.00"},0,0,0,0.007,304.24,2,2,null,-1.1,{"v":-1.7,"d":"-1.70"},{"$nulls":4},{"v":18.1,"d":"18.10"},{"v":18.4,"d":"18.40"},{"$nulls":6},{"v":3.31,"d":"3.310"},{"v":3.31,"d":"3.310"},3.314,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[10103,305.15869,"C12H23N3O6","Ile-Ser-Ser",null,{"v":8.653006389504728,"d":"8.65"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O",-6.37,-5.86,{"v":0.139548838245114,"d":"0.14"},{"v":1.0000053528682111,"d":"1.00"},9,0,0,{"v":0.02,"d":"0.020"},305.16,6,7,null,8.21,-2.84,-2.86,{"$nulls":3},3.15,14.35,{"v":14.8,"d":"14.80"},15.25,15.82,{"$nulls":3},-6.37,-6.29,-5.983,0,"ISS"]
[10157,306.14673,"C17H22O5","Pyrethrosin",null,5.70369834404227,null,null,"KEGG",null,null,"C09536",{"$nulls":3},"28272-18-6",null,null,"JJMLQAVFDJXJAL-AWZCNKNJSA-N","CC(=O)O[C@@H]1\\C=C(C)\\CC[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]12",1.94,1.94,{"v":6.339704181452914e-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},306.15,0,3,null,-4.2,{"v":-6.6,"d":"-6.60"},{"v":-7.3,"d":"-7.30"},{"$nulls":11},{"v":1.94,"d":"1.940"},{"v":1.94,"d":"1.940"},1.939,0]
[10170,306.20558,"C16H26N4O2","Ruscopine",null,9.506938443230402,null,null,"KEGG",null,null,"C08510",{"$nulls":3},"3912-65-0",null,null,"JVNVHIPXYJPRRV-UHFFFAOYSA-N","COc1ccc(CCC(CCC\\N=C\\N)\\N=C\\N)cc1OC",1.04,-3.79,{"v":1.970509753713006,"d":"1.97"},{"v":0,"d":"0.00"},10,1,0,0.007,306.21,2,6,null,11.3,{"v":10.6,"d":"10.60"},{"v":-4.6,"d":"-4.60"},{"v":-5.3,"d":"-5.30"},{"v":-9,"d":"-9.00"},{"$nulls":9},{"v":-3.79,"d":"-3.790"},{"v":-3.73,"d":"-3.730"},-2.585,0]
[10212,307.08381,"C10H17N3O6S","Ala-Asp-Cys",null,11.416109239532663,null,"Peptide(tri-)","Peptides","Acidic peptide",{"$nulls":9},"C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O",-5.9,-5.61,{"v":0.11181576977811687,"d":"0.11"},{"v":2.073578282812892,"d":"2.07"},8,0,0,{"v":0.02,"d":"0.020"},307.08,6,7,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":10.1,"d":"10.10"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.23,"d":"-7.230"},{"v":-8.68,"d":"-8.680"},-9.235,0,"ADC"]
[10277,308.18886,"C20H24N2O","Tetraphyllicine",null,6.25485733943941,null,null,"KEGG",null,null,"C12075",{"$nulls":3},"509-38-6",null,null,"VBEQZFNVRMPLSM-AXFUCKNCSA-N","C\\C=C1\\CN2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2C4N(C)c1ccccc51",2,-1.4,{"v":0.03828650639493546,"d":"0.04"},{"v":5.011847217534292E-6,"d":"0.00"},0,1,0,0.003,308.19,1,3,null,7.6,{"v":0.4,"d":"0.40"},{"v":-3.1,"d":"-3.10"},{"$nulls":3},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":-0.07,"d":"-0.070"},{"v":1.6,"d":"1.600"},1.985,0,null,"NSC72114"]
[10302,309.09946,"C10H19N3O6S","Thr-Cys-Ser",null,9.779546585033302,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O",-7.11,-6.69,{"v":0.03828650388477255,"d":"0.04"},{"v":1.0909149332394465,"d":"1.09"},8,0,0,0.023,309.1,7,7,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.13,"d":"-7.130"},{"v":-6.99,"d":"-6.990"},-6.861,0,"TCS"]
[10337,310.08729,"C18H15N2OCl","Croconazole",null,4.631141407884725,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11096",{"$nulls":3},"77175-51-0",null,null,"WHPAGCJNPTUGGD-UHFFFAOYSA-N","Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1",4.19,3.61,{"v":2.5055926672983265E-3,"d":"0.00"},{"v":0,"d":"0.00"},5,3,0,{"v":0,"d":"0.000"},310.09,0,2,null,6.4,{"v":-4.9,"d":"-4.90"},{"$nulls":12},{"v":3.72,"d":"3.720"},{"v":4.16,"d":"4.160"},4.193,0]
[10369,310.21441,"C18H30O4","[FA oxo(18:0)] 9-oxo-12,13-epoxy-10-octadecenoic acid",null,4.188043166546658,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060067",{"$nulls":5},"RCMABBHQYMBYKV-BUHFOSPRSA-N","CCCCCC1C(O1)/C=C/C(=O)CCCCCCCC(=O)O",4.82,4.79,{"v":6.085201864650977e-14,"d":"0.00"},{"v":0.9999590961848265,"d":"1.00"},14,0,0,0.003,310.2144094,1,4,null,-4.223383003,-5.973217745,{"$nulls":4},4.611781582,{"$nulls":7},{"v":3.88,"d":"3.880"},2.104,1.347,0]
[10437,312.02244,"C9H16N2O5Se","gamma-Glutamyl-Se-methylselenocysteine",null,10.883996251659932,"Central","Amino Acid Metabolism","KEGG_HMDB","Selenoamino acid metabolism","map00450+C05695","C05695",null,"HMDB10716",{"$nulls":4},"IEFQLTYCECVOLL-UHFFFAOYSA-N","C[Se]CC(NC(=O)CCC(N)C(O)=O)C(O)=O",-3.97,-4.29,{"v":0.6661394246462181,"d":"0.67"},{"v":1.9999992437128702,"d":"2.00"},8,0,0,0.013,312.02,4,6,null,9.3,{"v":-1.2,"d":"-1.20"},{"$nulls":4},{"v":1.3,"d":"1.30"},{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"$nulls":5},{"v":-6.06,"d":"-6.060"},{"v":-7.42,"d":"-7.420"},-7.716,0,null,"5-L-Glutamyl-Se-methylselenocysteine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[10476,312.18378,"C19H24N2O2","Praziquantel",null,5.766505671617107,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07367",{"$nulls":3},"55268-74-1",null,2059,"FSVJFNAIGNNGKK-UHFFFAOYSA-N","O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1",2.3,2.3,{"v":6.309889668586887e-10,"d":"0.00"},{"v":3.9810717053764966E-11,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},312.18,0,2,null,-0.2,{"v":-4.5,"d":"-4.50"},{"$nulls":4},{"v":19.4,"d":"19.40"},{"$nulls":7},{"v":2.3,"d":"2.300"},{"v":2.3,"d":"2.300"},2.302,0]
[10501,312.23006,"C18H32O4","[FA hydroxy(18:2)] (+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoic acid",null,4.414473854157528,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Octadecanoids",null,null,"LMFA02000045","HMDB10221",{"$nulls":4},"QRHSEDZBZMZPOA-ZJSQCTGTSA-N","CCC=CCC=CCC(O)C(O)CCCCCCCC(O)=O",3.96,3.93,{"v":1.2619146889595922E-12,"d":"0.00"},{"v":0.9999732811503879,"d":"1.00"},14,0,0,{"v":0.01,"d":"0.010"},312.23,3,4,null,-3.2,-3.2,{"$nulls":4},4.6,13.9,15.3,{"$nulls":5},{"v":3.02,"d":"3.020"},{"v":1.25,"d":"1.250"},0.488,0]
[10558,313.12904,"C11H24NO7P","[PC (3:0)] 2-propionyl-sn-glycero-3-phosphocholine",null,7.214321887238963,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050087",{"$nulls":5},"UQKHQGLDMCRPFS-UHFFFAOYSA-N","CCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C",-4.59,-2.91,{"v":1.0000000000010383,"d":"1.00"},{"v":1.000002563131683,"d":"1.00"},11,0,1,0.003,313.1290386,1,4,1,-2.983758034,-7.048718011,{"$nulls":4},1.85506176,14.57925842,{"$nulls":6},-2.898,-2.898,-2.898,0]
[10568,313.16779,"C19H23NO3","Ethylmorphine",null,6.858711399572185,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07537",{"$nulls":3},"76-58-4",null,null,"OGDVEMNWJVYAJL-LEPYJNQMSA-N","CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C",1.7,-1.8,{"v":0.6131368201536558,"d":"0.61"},{"v":1.5848680739948967E-5,"d":"0.00"},2,1,0,0.003,313.17,1,4,null,9.2,{"v":-3.3,"d":"-3.30"},{"v":-5,"d":"-5.00"},{"v":-5.7,"d":"-5.70"},null,null,{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-1.59,"d":"-1.590"},{"v":-0.09,"d":"-0.090"},1.293,0]
[10633,314.11542,"C18H18O5","[Fv] Naringenin trimethyl ether",null,5.141062937111544,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140596",{"$nulls":3},620839,null,"MQFSCAHSIUPLSB-UHFFFAOYSA-N","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)OC",2.62,2.62,{"v":8.329562738993702E-14,"d":"0.00"},{"v":5.44447133361994e-06,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},314.1154237,0,5,null,-4.277986905,-4.715550714,-5.08084781,-5.521623974,-7.99427295,null,14.26404192,{"$nulls":7},2.623,2.623,2.623,0]
[10642,314.15902,"C13H22N4O5","Ala-Ala-Gly-Pro",null,9.54117819264159,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.99,-5.81,{"v":0.11181576977826371,"d":"0.11"},{"v":0.9999999805694081,"d":"1.00"},6,0,0,0.013,314.16,4,6,null,8.1,{"v":-3.9,"d":"-3.90"},{"v":-4.7,"d":"-4.70"},{"v":-6,"d":"-6.00"},null,null,{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-6.93,"d":"-6.930"},{"v":-6.63,"d":"-6.630"},-6.059,0,"AAGP"]
[10700,315.14304,"C13H21N3O6","nva-FMDP",null,5.319512036684859,null,null,"Metacyc",{"$nulls":5},"CPD0-1909",{"$nulls":3},"UIRYEXFXYYEJGD-MUNZNRDXSA-N","CCCC(N)C(=O)OC(=O)C(N)CNC(=O)C=CC(=O)OC",-0.62,-6.44,{"v":0.026494659883342,"d":"0.03"},{"v":3.9810701206424075E-7,"d":"0.00"},11,0,0,{"v":0.01,"d":"0.010"},315.14,3,6,null,7.4,{"v":6.3,"d":"6.30"},{"v":0.5,"d":"0.50"},{"v":-7.7,"d":"-7.70"},{"v":-9.7,"d":"-9.70"},null,{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":-3.6,"d":"-3.600"},{"v":-1.16,"d":"-1.160"},-0.841,0]
[10738,316.05831,"C16H12O7","[Fv Trihydroxy,methyl(9:1)] 5,2',3'-Trihydroxy-6,7-methylenedioxyflavanone",null,5.907974821309542,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140603",{"$nulls":5},"KGKAAUBCGDPTDT-UHFFFAOYSA-N","C1C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=C(C(=CC=C4)O)O",2.46,2.46,{"v":2.504784755328908E-13,"d":"0.00"},{"v":0.6765224137320172,"d":"0.68"},1,2,0,0.009,316.0583027,3,7,null,-3.671659837,{"v":-4.555244937,"d":"-4.56"},{"v":-5.121132231,"d":"-5.12"},{"v":-5.799356936,"d":"-5.80"},{"v":-6.301856917,"d":"-6.30"},null,{"v":8.941041113,"d":"8.94"},{"v":9.78003559,"d":"9.78"},{"v":12.51190757,"d":"12.51"},{"v":15.14146252,"d":"15.14"},{"$nulls":4},2.458,2.446,2.094,0]
[10767,316.09469,"C17H16O6","[Fv hydroxy,dimethoxy(9:1)] (S)-2,5-Dihydroxy-6,7-dimethoxyflavanone",null,5.330255479075929,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140692",{"$nulls":5},"GDGDGXJBOLVFBL-KRWDZBQOSA-N","COC1=C(C(=C2C(=O)CC(OC2=C1)(C3=CC=CC=C3)O)O)OC",2.94,2.94,{"v":2.8912991240438945E-13,"d":"0.00"},{"v":0.15357436795492319,"d":"0.15"},3,2,0,0.006,316.0946882,2,6,null,-3.658293463,{"v":-4.503144257,"d":"-4.50"},{"v":-4.578211564,"d":"-4.58"},{"v":-5.044840529,"d":"-5.04"},{"v":-5.573896938,"d":"-5.57"},null,{"v":9.777115903,"d":"9.78"},{"v":10.97802653,"d":"10.98"},{"v":13.80736884,"d":"13.81"},{"$nulls":5},2.937,2.935,{"v":2.87,"d":"2.870"},0]
[10832,316.21106,"C14H28N4O4","Ile-Gly-Lys",null,{"v":8.200817394328109,"d":"8.20"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(NCC(N[C@@H](CCCCN)C(O)=O)=O)=O",-4.13,-7.08,{"v":1.0787284744081094,"d":"1.08"},{"v":0.9999979404122398,"d":"1.00"},11,0,0,0.016,316.21,5,6,null,10.21,{"v":8.2,"d":"8.20"},-3.82,-4.91,null,null,3.46,15.14,{"v":16,"d":"16.00"},{"$nulls":5},-6.59,-4.92,-4.135,0,"IGK"]
[10863,316.26136,"C18H36O4","[FA hydroxy(18:0)] 12,13-dihydroxy-octadecanoic acid",null,4.117502349848181,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050094",{"$nulls":5},"PEUSBAXOWSDDBR-UHFFFAOYSA-N","CCCCCC(C(CCCCCCCCCCC(=O)O)O)O",4.68,4.67,{"v":1.4355250708232398E-12,"d":"0.00"},{"v":0.999923226886331,"d":"1.00"},16,0,0,0.009,316.2613596,3,4,null,-3.144019171,-3.144019257,{"$nulls":4},4.952019655,13.90971712,15.34790227,{"$nulls":5},4.028,2.269,{"v":1.27,"d":"1.270"},0]
[10899,317.16271,"C18H23NO4","Lycorenine",null,6.22303363005156,null,null,"KEGG",null,null,"C08530",{"$nulls":3},"477-19-0",null,null,"VHYYSQODIQWPDO-PILAGYSTSA-N","COc1cc2[C@@H](O)O[C@@H]3CC=C4CCN(C)[C@H]4[C@@H]3c2cc1OC",1.42,-2.06,{"v":0.1663375308166473,"d":"0.17"},{"v":0.002505592667285737,"d":"0.00"},2,1,0,0.003,317.16,1,5,null,8.3,{"v":-4.3,"d":"-4.30"},{"v":-4.6,"d":"-4.60"},{"v":-5.1,"d":"-5.10"},{"v":-5.7,"d":"-5.70"},null,{"v":11.6,"d":"11.60"},{"$nulls":7},{"v":-1.27,"d":"-1.270"},{"v":0.51,"d":"0.510"},1.348,0]
[10963,318.15393,"C12H22N4O6","Lys-Asp-Gly",null,13.812072195229938,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O",-9.07,-9.28,{"v":1.0524648266753491,"d":"1.05"},{"v":1.9999933032286619,"d":"2.00"},11,0,0,0.019,318.15,6,8,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.9,"d":"3.90"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-9.07,"d":"-9.070"},{"v":-9.13,"d":"-9.130"},-9.971,0,"KDG"]
[10966,318.15393,"C12H22N4O6","Ala-Ala-Ala-Ser",null,9.695548654697019,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.83,-6.61,{"v":0.11181576977941561,"d":"0.11"},{"v":1.0000049153409143,"d":"1.00"},8,0,0,0.019,318.15,6,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-7.78,"d":"-7.780"},{"v":-7.4,"d":"-7.400"},-6.811,0,"AAAS"]
[11031,318.25588,"C21H34O2","3beta-Hydroxy-5beta-pregnane-20-one",null,5.280274908963693,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Steroids",null,"C11825","LMST02030137","HMDB01471","CPD-5961",null,1721,null,"AURFZBICLPNKBZ-GRWISUQFSA-N","CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",3.99,3.99,{"v":3.9810756864481857E-11,"d":"0.00"},{"v":5.409979504298478e-10,"d":"0.00"},1,0,0,0.003,318.26,1,2,null,-1.4,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":18.3,"d":"18.30"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":3.99,"d":"3.990"},{"v":3.99,"d":"3.990"},3.987,0]
[11083,320.05322,"C15H12O8","2,3-dihydroquercetagetin",null,7.118584052511902,null,null,"Metacyc",{"$nulls":5},"CPD-4801",{"$nulls":3},"ZNBDQMJXQLCTLQ-UHFFFAOYSA-N","OC1C(OC2=CC(O)=C(O)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1",1.34,1.51,{"v":1.2359162858518595E-13,"d":"0.00"},{"v":1.406555390519804,"d":"1.41"},1,2,0,0.019,320.05,6,8,null,-4,{"v":-4.9,"d":"-4.90"},{"v":-5,"d":"-5.00"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},null,{"v":7.3,"d":"7.30"},{"v":9.2,"d":"9.20"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},{"v":13.8,"d":"13.80"},null,null,{"v":1.51,"d":"1.510"},{"v":1.18,"d":"1.180"},-0.251,0]
[11096,320.12197,"C12H20N2O8","3-Epihydroxy-2'-deoxymugineic acid",null,16.580495060349637,null,null,"KEGG_Metacyc",null,null,"C15502",null,null,"CPD-7291",{"$nulls":3},"UQYFTKWTXJZWBK-JBDRJPRFSA-N","O[C@@H](CCN[C@@H](CCN1C[C@H](O)[C@H]1C(O)=O)C(O)=O)C(O)=O",-6.51,-6.58,{"v":0.9524727653953071,"d":"0.95"},{"v":3.0000081893444746,"d":"3.00"},10,0,0,0.019,320.12,6,10,null,10.3,{"v":5.3,"d":"5.30"},{"v":-3.2,"d":"-3.20"},{"v":-3.8,"d":"-3.80"},null,null,{"v":1.1,"d":"1.10"},{"v":2.8,"d":"2.80"},{"v":3.5,"d":"3.50"},{"v":14,"d":"14.00"},{"v":14.7,"d":"14.70"},{"$nulls":3},{"v":-8.66,"d":"-8.660"},{"v":-11.58,"d":"-11.580"},{"v":-12.14,"d":"-12.140"},0]
[11141,320.23514,"C20H32O3","12-HETE",null,4.140282794037689,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03060063","HMDB06111",{"$nulls":4},"ZNHVWPKMFKADKW-FYMOKONMSA-N","CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O",5.36,5.34,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":0.9999205754808622,"d":"1.00"},14,0,0,0.006,320.24,2,3,null,-1.6,{"$nulls":5},4.9,17.7,{"$nulls":6},{"v":4.65,"d":"4.650"},{"v":2.88,"d":"2.880"},1.928,0]
[11203,321.13584,"C12H23N3O5S","Leu-Cys-Ser",null,7.769329538828761,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O",-5.32,-4.75,{"v":0.1118157697793758,"d":"0.11"},{"v":1.0909098803553314,"d":"1.09"},9,0,0,0.019,321.14,6,6,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-5.31,"d":"-5.310"},{"v":-5.24,"d":"-5.240"},{"v":-5,"d":"-5.000"},0,"LCS"]
[11228,322.08412,"C19H14O5","Decarboxytetracenomycin F1",null,5.427624966992998,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12374","C12374",{"$nulls":6},"QZJGAJSUXRIADY-UHFFFAOYSA-N","CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O",5.14,5.14,{"v":6.399611085533807e-14,"d":"0.00"},{"v":1.4030811590683112,"d":"1.40"},0,3,0,0.012,322.0841236,4,5,null,-4.478132907,-4.532294317,-5.898319332,-6.987930575,-7.766637738,null,7.605660771,9.298948521,9.967202172,10.99107205,15.31075057,{"$nulls":3},5.136,4.929,{"v":3.61,"d":"3.610"},0]
[11262,322.18524,"C12H26N4O6","Neamine",null,21.26582368305627,null,null,"KEGG",null,null,"C01441",{"$nulls":3},"3947-65-7",7489,1488,"SYJXFKPQNSDJLI-HKEUSBCWSA-N","NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O",-5.29,-17.38,{"v":1.3956190415161578,"d":"1.40"},{"v":2.7047260666393215E-4,"d":"0.00"},3,0,0,0.025,322.19,8,10,null,9.7,{"v":8.8,"d":"8.80"},{"v":8.2,"d":"8.20"},{"v":7.6,"d":"7.60"},{"v":-3.4,"d":"-3.40"},null,{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":-15.8,"d":"-15.800"},{"v":-10.13,"d":"-10.130"},-6.265,0,null,"Neomycin A",{"$nulls":6},"hsa"]
[11295,323.11576,"C19H17NO4","6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine",null,5.696997364972596,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis I","map00950+C05175","C05175",null,null,"S-STYLOPINE","84-39-9",2153,null,"UXYJCYXWJGAKQY-HNNXBMFYSA-N","C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1",3.03,1.1,{"v":2.5112556327594059E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},323.12,0,5,null,5.4,{"v":-5,"d":"-5.00"},{"v":-5.5,"d":"-5.50"},{"v":-6,"d":"-6.00"},{"v":-6.5,"d":"-6.50"},{"$nulls":9},{"v":2.76,"d":"2.760"},{"v":3.02,"d":"3.020"},3.025,0,null,"6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine_(S)-Stylopine_Stylopine",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[11360,324.13616,"C20H20O4","[Fv] Bavachin",null,5.169076105043342,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140039",{"$nulls":3},565515,null,"OAUREGNZECGNQS-UHFFFAOYSA-N","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C",4.22,4.22,{"v":1.2682816619484327E-14,"d":"0.00"},{"v":1.231390237730511,"d":"1.23"},3,2,0,0.006,324.1361591,2,4,null,-4.940320832,-5.959423142,-7.031713771,-7.724326716,null,null,7.302904734,9.474621227,15.47589377,{"$nulls":5},4.211,3.867,{"v":2.52,"d":"2.520"},0]
[11387,324.26645,"C20H36O3","[FA hydroxy(20:2)] 11S-hydroxy-12E,14Z-eicosadienoic acid",null,3.9232818654760733,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03000009",{"$nulls":5},"HDMIRVFIVOGVIC-HVLYWLSYSA-N","CCCCC/C=C\\C=C\\[C@H](CCCCCCCCCC(=O)O)O",6.08,6.07,{"v":2.654785084671684e-11,"d":"0.00"},{"v":0.9999104690621149,"d":"1.00"},16,0,0,0.006,324.266445,2,3,null,-1.575970631,{"$nulls":5},4.952019784,17.79567786,{"$nulls":6},5.424,3.665,2.666,0]
[11427,325.26343,"C20H23D7O3","[FA oxo(20:4)] 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid-d7",null,4.06322081864311,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060083",{"$nulls":5},"MEASLHGILYBXFO-BWRCDNCFSA-N","CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O",5.77,5.72,{"v":2.5781452891660944E-14,"d":"0.00"},{"v":0.9999733196857999,"d":"1.00"},14,0,0,0.003,318.2194948,1,3,null,-4.588692612,{"$nulls":5},4.426202527,{"$nulls":7},{"v":4.66,"d":"4.660"},{"v":2.9,"d":"2.900"},2.276,0]
[11487,326.22458,"C22H30O2","12alpha-Methylpregna-4,9(11)-diene-3,20-dione",null,5.196380673714266,null,null,"KEGG",null,null,"C15190",{"$nulls":6},"JPIUWRVPCMVEFM-JCLYDMDCSA-N","C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C",4.03,4.03,{"v":1.003981071705525E-14,"d":"0.00"},{"v":3.560384829706029e-10,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},326.22,0,2,null,-5,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":18.5,"d":"18.50"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":4.03,"d":"4.030"},{"v":4.03,"d":"4.030"},{"v":4.03,"d":"4.030"},0]
[11494,326.27281,"C20H26D6O3","[FA hydroxy(20:4)] 20-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid-d6",null,4.098268127889329,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060082",{"$nulls":5},"NNDIXBJHNLFJJP-KVJJYFOZSA-N","C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO",5.15,5.13,{"v":1.017976498998105E-11,"d":"0.00"},{"v":0.9999339840302034,"d":"1.00"},15,0,0,0.006,320.2351449,2,3,null,-1.992262248,{"$nulls":5},4.819771907,16.84393649,{"$nulls":6},4.389,2.615,1.709,0]
[11559,328.09469,"C18H16O6","[Fv] Milletenone",null,5.264893769457239,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120401",{"$nulls":5},"MFEZQKKSZCXUBX-ZROIWOOFSA-N","COC1=CC(=C(C=C1)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\\O)OC",2.44,2.44,{"v":6.918592543838913e-14,"d":"0.00"},{"v":0.9546148057577085,"d":"0.95"},5,2,0,0.003,328.0946882,1,6,null,-4.346316339,-4.808779828,-5.223171472,-5.788394095,-6.001842568,null,7.677086033,19.46941144,{"$nulls":6},2.442,2.261,1.115,0]
[11608,328.22497,"C18H32O5","[FA trihydroxy(18:2)] 9,12,13-trihydroxy-10,15-octadecadienoic acid",null,4.65165104610949,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050331",{"$nulls":5},"MKYUCBXUUSZMQB-NMABCHCUSA-N","CC/C=C/CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O",2.89,2.86,{"v":2.543253842983445e-12,"d":"0.00"},{"v":0.9999793835428722,"d":"1.00"},14,0,0,0.012,328.2249741,4,5,null,-2.847194091,-3.195757133,-3.314787942,{"$nulls":3},4.676745183,13.61089337,14.71655753,15.3276615,{"$nulls":4},2.002,0.224,-0.579,0]
[11626,328.28536,"C20H24D8O3","[FA (20:3)] 8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid-(d8)",null,4.07790149361286,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03050021",{"$nulls":5},"DBWQSCSXHFNTMO-CWIIEWQYSA-N","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O",5.65,{"v":5.6,"d":"5.60"},{"v":6.20738176373428e-14,"d":"0.00"},{"v":0.999971112304671,"d":"1.00"},14,0,0,0.003,320.2351449,1,3,null,-4.207091544,{"$nulls":5},4.460725441,{"$nulls":7},4.573,2.809,{"v":2.16,"d":"2.160"},0]
[11667,329.22022,"C17H31NO5","6-Keto-decanoylcarnitine",null,5.302455482986929,null,null,"HMDB",{"$nulls":4},"HMDB13202",{"$nulls":5},"CCCCC(=O)CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C",-1.81,-1.68,{"v":1.0000000000000002,"d":"1.00"},{"v":0.9999818033225389,"d":"1.00"},14,0,0,{"v":0,"d":"0.0000"},329.43,0,4,1,-6.88,-7.53,{"$nulls":4},4.26,{"$nulls":7},-1.294,-1.277,-1.277,0]
[11693,330.07395,"C17H14O7","aflatoxin G2",null,6.144888183102752,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","aflatoxins B2 and G2 biosynthesis __ superpathway of aflatoxin biosynthesis",null,"C16754",null,null,"CPD-10179",{"$nulls":3},"WPCVRWVBBXIRMA-WNWIJWBNSA-N","COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2",1.06,1.36,{"v":9.854466401454562e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,{"v":0,"d":"0.000"},330.07,0,5,null,-4.1,{"v":-4.8,"d":"-4.80"},{"v":-5.5,"d":"-5.50"},{"v":-7,"d":"-7.00"},{"v":-9.2,"d":"-9.20"},{"$nulls":9},{"v":1.36,"d":"1.360"},{"v":1.36,"d":"1.360"},1.356,0]
[11758,330.21949,"C21H30O3","20-Hydroxy-3-oxopregn-4-en-21-al",null,5.404038069026655,null,null,"KEGG_Metacyc",null,null,"C04108",null,null,"20-HYDROXY-3-OXOPREGN-4-EN-21-AL",null,1290,null,"HIXLXYQKUSOMDM-FYGMKCHKSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O",3.06,3.06,{"v":3.3210181680566386E-13,"d":"0.00"},{"v":5.0116291035005339E-5,"d":"0.00"},2,0,0,0.003,330.22,1,3,null,-3.5,{"v":-4.8,"d":"-4.80"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":13.3,"d":"13.30"},{"v":19.1,"d":"19.10"},{"$nulls":6},{"v":3.06,"d":"3.060"},{"v":3.06,"d":"3.060"},3.056,0]
[11792,330.25588,"C22H34O2","[ST (2:0)] (5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol",null,5.261226505979185,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020009",{"$nulls":5},"FTIWWARZYHBTPV-DQXASFFISA-N","CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C",3.76,3.76,{"v":2.69039727022479e-12,"d":"0.00"},{"v":4.5612621549352154E-6,"d":"0.00"},2,0,0,0.006,330.2558803,2,2,null,-2.759661472,-3.021709295,{"$nulls":4},14.39287361,15.28874776,{"$nulls":6},3.757,3.757,3.757,0]
[11825,331.17434,"C14H25N3O6","Val-Val-Asp",null,8.860825972767575,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O",-4.16,-3.9,{"v":0.13680688860352605,"d":"0.14"},{"v":1.999873912464296,"d":"2.00"},9,0,0,0.015,331.17,5,7,null,8.2,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":5.1,"d":"5.10"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-5.03,"d":"-5.030"},{"v":-6.7,"d":"-6.700"},-7.475,0,"VVD"]
[11888,332.15835,"C14H24N2O7","Spectinomycin",null,10.093379628098255,null,"Xenobiotics Drugs etc","KEGG",null,null,"C02078",{"$nulls":3},"1695-77-8",null,2476,"UNFWWIHTNXNPBV-WXKVUWSESA-N","CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O",-2.39,-7.66,{"v":0.7231334349003966,"d":"0.72"},{"v":0.715311126707719,"d":"0.72"},2,0,0,0.015,332.16,5,9,null,9.4,{"v":6.9,"d":"6.90"},{"v":-3.3,"d":"-3.30"},{"v":-3.5,"d":"-3.50"},{"v":-4.3,"d":"-4.30"},null,{"v":8.6,"d":"8.60"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-5.97,"d":"-5.970"},{"v":-3.44,"d":"-3.440"},-2.386,0]
[11932,332.19876,"C20H28O4","Carnosicacid",null,5.752792599338996,null,null,"HMDB",{"$nulls":4},"HMDB02358",{"$nulls":4},"QRYRORQUOLYVBU-VBKZILBWSA-N","CC(C)C1=CC2=C(C(O)=C1O)[C@]1(CCCC(C)(C)C1CC2)C(O)=O",5.14,5.08,{"v":1.3981071705534958E-15,"d":"0.00"},{"v":1.200803148441679,"d":"1.20"},2,1,0,0.009,332.2,3,4,null,-6,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":4.3,"d":"4.30"},{"v":9.6,"d":"9.60"},{"v":13.2,"d":"13.20"},{"$nulls":5},{"v":3.91,"d":"3.910"},{"v":2.17,"d":"2.170"},1.533,0]
[11957,332.27153,"C22H36O2","[FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid",null,3.7700910211717225,"Central","Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates","map01040+C16527","C16527","LMFA01030178",null,null,"28874-58-0",53487,null,"TWSWSIQAPQLDBP-DOFZRALJSA-N","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O",7.48,7.46,{"v":0,"d":"0.00"},{"v":0.9999097902956138,"d":"1.00"},16,0,0,0.003,332.2715304,1,2,{"$nulls":7},4.955292439,{"$nulls":7},6.823,5.064,4.063,0,null,"7,10,13,16-Docosatetraenoic acid_(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid_Adrenic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[12012,334.09066,"C17H19N2OClS","Chlorpromazine N-oxide",null,5.50957755242811,null,null,"KEGG",null,null,"C10966",{"$nulls":3},"1672-76-0",3648,645,"LFDFWIIFGRXCFR-UHFFFAOYSA-N","C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12",3.41,3.34,{"v":1.0000125890957101,"d":"1.00"},{"v":1,"d":"1.00"},4,2,0,{"v":0,"d":"0.000"},334.09,0,2,1,4.1,{"v":-4.1,"d":"-4.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"$nulls":8},{"v":3.41,"d":"3.410"},{"v":3.41,"d":"3.410"},3.411,0]
[12023,334.13109,"C12H22N4O5S","Cys-Val-Gly-Gly",null,8.302743403705096,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](C(C)C)C(NCC(NCC(O)=O)=O)=O)=O",-6.76,-5.87,{"v":0.05935094310284701,"d":"0.06"},{"v":1.09091097071543,"d":"1.09"},9,0,0,0.018,334.13,6,6,null,7.8,{"v":-4.1,"d":"-4.10"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-6.86,"d":"-6.860"},{"v":-6.37,"d":"-6.370"},-5.987,0,"CVGG"]
[12088,334.28718,"C22H38O2","[FA (22:3)] 7,10,13-docosatrienoic acid",null,3.7005800855297264,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030161",{"$nulls":5},"OEPMAZVWYGAFLM-WYTUUNCASA-N","CCCCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)O",7.84,7.82,{"v":0,"d":"0.00"},{"v":0.9999097902956138,"d":"1.00"},17,0,0,0.003,334.2871805,1,2,{"$nulls":7},4.955292439,{"$nulls":7},7.185,5.426,4.424,0]
[12133,336.07225,"C11H17N2O8P","NMNH",null,10.85624499309944,null,null,"Metacyc",{"$nulls":5},"NMNH",{"$nulls":4},"NC(=O)C1=CN(C=CC1)C1OC(COP(O)(O)=O)C(O)C1O",-4.57,-4.46,{"v":1.000620993281864E-5,"d":"0.00"},{"v":1.998269874269401,"d":"2.00"},5,0,1,0.015,336.07,5,8,null,4,{"v":0.8,"d":"0.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-6.4,"d":"-6.40"},null,{"v":1.4,"d":"1.40"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-4.65,"d":"-4.650"},{"v":-5.74,"d":"-5.740"},-6.814,0,{"$nulls":11},"Ecocyc"]
[12155,336.13616,"C21H20O4","[Fv Methoxy(3:1/9:1)] 5-Methoxy-5''-[2'',3'':7,8]-isopropenyldihydrofuranoflavanone",null,4.953616480353843,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140163",{"$nulls":5},"ILWIXDUFMCFWAS-UHFFFAOYSA-N","CC(=C)C1CC2=C3C(=C(C=C2O1)OC)C(=O)CC(O3)C4=CC=CC=C4",3.85,3.85,{"v":5.1393397896425526E-14,"d":"0.00"},{"v":7.5479760235870213E-6,"d":"0.00"},3,2,0,{"v":0,"d":"0.000"},336.1361591,0,4,null,-4.440350886,-4.940403497,-5.43962107,-7.996040333,null,null,14.12216621,{"$nulls":7},3.855,3.855,3.855,0]
[12192,336.23006,"C20H32O4","[FA hydroxy(20:4)] 5S,15S-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid",null,4.3726537400778875,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03060010","HMDB10216",{"$nulls":4},"UXGXCGPWGSUMNI-BVHTXILBSA-N","CCCCC[C@H](O)C=CC=CCC=C\\C=C\\[C@@H](O)CCCC(O)=O",4.13,4.09,{"v":6.270797747799844e-11,"d":"0.00"},{"v":0.9999601937115934,"d":"1.00"},14,0,0,0.009,336.23,3,4,null,-1.3,-1.9,{"$nulls":4},4.6,17.8,17.9,{"$nulls":5},{"v":3.16,"d":"3.160"},{"v":1.39,"d":"1.390"},0.649,0]
[12222,336.30283,"C22H40O2","[FA (22:2)] 5,13-docosadienoic acid",null,3.6404393781460294,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030131",{"$nulls":5},"HVHVBKMJDJLCEQ-RKHHRFTBSA-N","CCCCCCCC/C=C/CCCCCC/C=C/CCCC(=O)O",{"v":8.2,"d":"8.20"},8.18,{"v":0,"d":"0.00"},{"v":0.9999231502175739,"d":"1.00"},18,0,0,0.003,336.3028305,1,2,{"$nulls":7},4.885676019,{"$nulls":7},7.492,5.725,4.771,0]
[12287,338.07904,"C19H14O6","Rabelomycin",null,6.1395252682595896,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12402","C12402",{"$nulls":3},"28399-50-0",null,null,"JJOLHRYZQSDLSA-LJQANCHMSA-N","C[C@]1(O)CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21",2.97,2.97,{"v":1.2788181234002076E-12,"d":"0.00"},{"v":1.3949660663949905,"d":"1.39"},0,2,0,0.009,338.08,3,6,null,-2.9,{"v":-4.8,"d":"-4.80"},{"v":-5.4,"d":"-5.40"},{"v":-7.3,"d":"-7.30"},{"v":-7.9,"d":"-7.90"},null,{"v":7.7,"d":"7.70"},{"v":9.1,"d":"9.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"$nulls":4},{"v":2.97,"d":"2.970"},{"v":2.8,"d":"2.800"},1.469,0]
[12317,338.13656,"C17H22O7","1-Peroxyferolide",null,5.777967444808938,null,null,"KEGG",null,null,"C09526",{"$nulls":3},"61228-73-7",null,null,"IHYLMNWQQGXGJT-TYVJZBCKSA-N","CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO",1.44,1.44,{"v":1.3443605860978733E-13,"d":"0.00"},{"v":0.001991289170728323,"d":"0.00"},3,0,0,0.003,338.14,1,5,null,-4.2,{"v":-4.2,"d":"-4.20"},{"v":-5.1,"d":"-5.10"},{"v":-6.6,"d":"-6.60"},{"v":-7.3,"d":"-7.30"},null,{"v":11.7,"d":"11.70"},{"$nulls":7},{"v":1.44,"d":"1.440"},{"v":1.44,"d":"1.440"},1.443,0]
[12354,338.24571,"C20H34O4","[FA hydroxy(20:3)] 11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid",null,4.224298717908064,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids","map00590+C14774","C14774","LMFA03050008","HMDB02314",{"$nulls":4},"LRPPQRCHCPFBPE-KROJNAHFSA-N","CCCCC\\C=C/CC(O)C(O)C\\C=C/C\\C=C/CCCC(O)=O",4.49,4.47,{"v":1.2619146889595922E-12,"d":"0.00"},{"v":0.9999532581140949,"d":"1.00"},15,0,0,0.009,338.25,3,4,null,-3.2,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":4.8,"d":"4.80"},{"v":13.8,"d":"13.80"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":3.73,"d":"3.730"},{"v":1.95,"d":"1.950"},1.046,0,null,"11,12-DHET_(5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid_(5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[12413,339.35013,"C22H45NO","Docosanamide",null,3.461502975354829,null,null,"HMDB",{"$nulls":4},"HMDB00583",{"$nulls":3},5565,"ORAWFNKFUWGRJG-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCC(N)=O",8.12,8.12,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},20,0,0,0.003,339.35,1,1,null,-0.6,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":8.12,"d":"8.120"},{"v":8.12,"d":"8.120"},8.117,0]
[12421,339.87831,"C12H5OCl5","4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl",null,4.624866779205359,null,null,"KEGG",null,null,"C14379",{"$nulls":6},"VQCLALDVRKEBBH-UHFFFAOYSA-N","Oc1ccc(cc1Cl)-c1c(Cl)c(Cl)cc(Cl)c1Cl",6.34,6.34,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":1.9617134961177454,"d":"1.96"},1,2,0,0.003,339.88,1,1,null,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.6,"d":"7.60"},{"$nulls":7},{"v":6.33,"d":"6.330"},{"v":6.11,"d":"6.110"},4.968,0,null,"2',3,3',5',6'-Pentachloro-4-biphenylol"]
[12486,340.13107,"C20H20O5","[Fv] Licoflavanone",null,5.134509128925762,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140288",{"$nulls":3},565777,null,"CGKWSLSAYABZTL-UHFFFAOYSA-N","CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C",4.56,4.56,{"v":4.3104240137685196E-14,"d":"0.00"},{"v":1.3631962953093852,"d":"1.36"},3,2,0,0.009,340.1310738,3,5,null,-4.511319662,{"v":-4.950228873,"d":"-4.95"},{"v":-6.011317916,"d":"-6.01"},{"v":-7.028205701,"d":"-7.03"},{"v":-7.893299034,"d":"-7.89"},null,{"v":7.267482075,"d":"7.27"},{"v":9.253471809,"d":"9.25"},{"v":10.6228348,"d":"10.62"},{"v":15.85071459,"d":"15.85"},{"$nulls":4},4.556,4.192,2.773,0]
[12497,340.14952,"C13H20N6O5","Ala-Gly-Gly-His",null,9.54188307258192,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(NCC(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.17,-8.31,{"v":0.11496807896137708,"d":"0.11"},{"v":1.0000822550789599,"d":"1.00"},9,1,0,0.018,340.15,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-8.1,"d":"-8.100"},{"v":-7.12,"d":"-7.120"},-7.251,0,"AGGH"]
[12553,341.16271,"C20H23NO4","5,8,13,13a-Tetrahydrocolumbamine",null,5.247229982779072,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis I","map00950+C04118","C04118",null,null,"S-TETRAHYDROCOLUMBAMINE","483-34-1",2008,null,"KDFKJOFJHSVROC-INIZCTEOSA-N","COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC",3,1.24,{"v":1.9948642874363586E-4,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},3,2,0,0.003,341.16,1,5,null,5.3,{"v":-5,"d":"-5.00"},{"v":-5.1,"d":"-5.10"},{"v":-5.5,"d":"-5.50"},{"v":-6,"d":"-6.00"},null,{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.8,"d":"2.800"},{"v":3,"d":"3.000"},{"v":2.97,"d":"2.970"},0,null,"(S)-Tetrahydrocolumbamine_Isocorypalmine_(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol"]
[12590,342.11622,"C12H22O11","alpha-Maltose",null,10.557057227428954,null,null,"KEGG_Metacyc",null,null,"C00897",null,null,"ALPHA-MALTOSE","4482-75-1",10300,null,"GUBGYTABKSRVRQ-ASMJPISFSA-N","OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-4.7,-4.7,{"v":2.650241106142592E-12,"d":"0.00"},{"v":0.005842215444476892,"d":"0.01"},4,0,0,0.023,342.12,8,11,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.3,"d":"11.30"},{"v":12.2,"d":"12.20"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":-4.7,"d":"-4.700"},{"v":-4.7,"d":"-4.700"},-4.706,0,null,"alpha-Malt sugar",{"$nulls":4},"Leishcyc"]
[12620,342.11622,"C12H22O11","3-b-Galactopyranosylglucose",null,9.116957940922841,null,null,"HMDB",{"$nulls":4},"HMDB06603",{"$nulls":4},"YGEHCIVVZVBCLE-AUCXZHPRSA-N","OC[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)C=O",-5.34,-5.34,{"v":1.9148064605062835E-12,"d":"0.00"},{"v":0.004301431449493726,"d":"0.00"},8,0,0,0.023,342.12,8,11,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.6,"d":"11.60"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":-5.34,"d":"-5.340"},{"v":-5.34,"d":"-5.340"},{"v":-5.34,"d":"-5.340"},0]
[12685,343.25113,"C22H33NO2","Denudatine",null,8.268539800331416,null,null,"KEGG",null,null,"C08680",{"$nulls":3},"26166-37-0",null,null,"OVXLNQAYPUEDSI-CNEDWAKUSA-N","CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)C41)C(=C)[C@H]2O",1.84,-1.66,{"v":0.9264124438840574,"d":"0.93"},{"v":1.1995158334905111E-5,"d":"0.00"},1,0,0,0.006,343.25,2,3,null,10.1,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"$nulls":3},{"v":14,"d":"14.00"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-1.63,"d":"-1.630"},{"v":-0.8,"d":"-0.800"},0.705,0]
[12718,344.10803,"C22H17N2Cl","TRAM-34",null,4.3603844190044505,null,null,"KEGG",null,null,"C13784",{"$nulls":6},"KBFUQFVFYYBHBT-UHFFFAOYSA-N","Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1",6.16,6.15,{"v":6.3095730466947848E-8,"d":"0.00"},{"v":0,"d":"0.00"},4,4,0,{"v":0,"d":"0.000"},344.11,0,1,null,1.8,{"$nulls":13},{"v":6.16,"d":"6.160"},{"v":6.16,"d":"6.160"},6.162,0,null,"1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole"]
[12752,344.16958,"C14H24N4O6","lys-FMDP",null,9.609986762993366,null,null,"Metacyc",{"$nulls":5},"CPD0-1907",{"$nulls":3},"SDVKJLYNAOLHBS-JFJMBRGZSA-N","COC(=O)C=CC(=O)NCC(NC(=O)C(N)CCCCN)C(O)=O",-5.88,-7.85,{"v":1.141409070822286,"d":"1.14"},{"v":0.9999996662968995,"d":"1.00"},12,0,0,0.015,344.17,5,7,null,10.2,{"v":8.4,"d":"8.40"},{"v":0.7,"d":"0.70"},{"v":-4.1,"d":"-4.10"},null,null,{"v":3.2,"d":"3.20"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-7.75,"d":"-7.750"},{"v":-7.22,"d":"-7.220"},{"v":-6.28,"d":"-6.280"},0]
[12816,344.27153,"C23H36O2","[ST (2:0)] (5E,7E)-(3S,22S)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol",null,5.009903099729185,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020018",{"$nulls":5},"HPIRTWXNAZXKAX-VVOWECSZSA-N","CC(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)C(C)O",4.12,4.12,{"v":1.2596920243815472E-10,"d":"0.00"},{"v":7.452448498873039e-10,"d":"0.00"},3,0,0,0.006,344.2715304,2,2,null,-0.996451922,-1.599481335,{"$nulls":4},18.38434137,18.47817976,{"$nulls":6},4.118,4.118,4.118,0]
[12843,345.16483,"C13H23N5O6","Val-Asn-Asn",null,9.036672292431037,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O",-7.62,-7.08,{"v":0.13680688860822168,"d":"0.14"},{"v":1.000001888567785,"d":"1.00"},10,0,0,0.017,345.16,6,7,null,8.2,{"v":-2.3,"d":"-2.30"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-7.61,"d":"-7.610"},{"v":-7.54,"d":"-7.540"},-7.232,0,"VNN"]
[12884,346.10525,"C18H18O7","[Fv hydroxy,trimethoxy(9:1)] 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone",null,5.22840984713072,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140673",{"$nulls":5},"MMTSVOIHKKKIHX-UHFFFAOYSA-N","COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O",2.67,2.67,{"v":1.1130027936676195E-13,"d":"0.00"},{"v":0.3187265842455925,"d":"0.32"},4,2,0,0.006,346.1052529,2,7,null,-4.343376416,-4.437596948,-4.80890621,-5.11256955,-5.20814934,null,9.491022099,10.09309407,15.02796051,{"$nulls":5},2.666,2.662,2.537,0]
[12939,346.21441,"C21H30O4","Corticosterone",null,5.852179942519434,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","map00140+C02140","C02140",null,"HMDB01547","CORTICOSTERONE","50-22-6",3891,41868,"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","C[C@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO",2.02,2.02,{"v":5.017042795416344e-10,"d":"0.00"},{"v":1.2589195630617643E-5,"d":"0.00"},2,0,0,0.006,346.21,2,4,null,-0.3,{"v":-3.3,"d":"-3.30"},{"v":-4.8,"d":"-4.80"},{"v":-8,"d":"-8.00"},null,null,{"v":13.9,"d":"13.90"},{"v":19,"d":"19.00"},{"$nulls":6},{"v":2.02,"d":"2.020"},{"v":2.02,"d":"2.020"},2.023,0,null,"11beta,21-Dihydroxy-4-pregnene-3,20-dione_Kendall's compound B_Reichstein's substance H",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[12951,346.21441,"C21H30O4","diprenylphlorisovalerophenone",null,4.266512749348844,null,null,"Metacyc","humulone biosynthesis __ bitter acids biosynthesis",{"$nulls":4},"CPD-7105",{"$nulls":3},"NQYBQBZOHCACCR-UHFFFAOYSA-M","CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O",6.26,6.81,{"v":7.971671586609326e-14,"d":"0.00"},{"v":1.0418373264176977,"d":"1.04"},7,1,0,0.009,346.21,3,4,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-7.1,"d":"-7.10"},{"v":-7.8,"d":"-7.80"},null,null,{"v":6.9,"d":"6.90"},{"v":10.3,"d":"10.30"},{"v":11.7,"d":"11.70"},{"v":19.2,"d":"19.20"},{"$nulls":4},{"v":6.79,"d":"6.790"},{"v":6.23,"d":"6.230"},5.001,0]
[13016,347.28243,"C22H37NO2","[FA (22:4)] N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamine",null,3.7550388626988194,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08040028",{"$nulls":5},"JPSYRYJTYYUEET-GJDCDIHCSA-N","CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)NCCO",5.31,5.31,{"v":4.74982140113468e-10,"d":"0.00"},{"v":3.7912566643351245E-7,"d":"0.00"},16,0,0,0.006,347.2824294,2,2,null,-0.325945856,-2.543597106,{"$nulls":4},15.46345651,16.45422754,{"$nulls":6},5.314,5.314,5.314,0]
[13023,348.0471,"C10H13N4O8P","dXMP",null,9.916356041146388,null,null,"Metacyc",{"$nulls":5},"CPD0-1468",{"$nulls":3},"RTWWRSBEQVIVBY-UHFFFAOYSA-L","OC1CC(OC1COP(O)(O)=O)N1C=NC2=C1NC(=O)NC2=O",-1.72,-3.05,{"v":1.3240164085412657E-11,"d":"0.00"},{"v":2.5573696379831086,"d":"2.56"},4,2,1,0.014,348.05,5,8,null,-1.9,{"v":-3.2,"d":"-3.20"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":1.2,"d":"1.20"},{"v":6.3,"d":"6.30"},{"v":9,"d":"9.00"},{"v":10.2,"d":"10.20"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":-3.47,"d":"-3.470"},{"v":-4.56,"d":"-4.560"},-5.922,0]
[13082,348.20893,"C24H28O2","[FA (24:5)] 6,9,12,15,18-Tetracosapentaynoic acid",null,3.714520345950958,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030747",{"$nulls":5},"HNYHXNBZIXQWBA-UHFFFAOYSA-N","CCCCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O",7.74,7.67,{"v":0,"d":"0.00"},{"v":0.9999807467024218,"d":"1.00"},17,0,0,0.003,348.2089301,1,2,{"$nulls":7},{"v":4.284513485,"d":"4.28"},{"$nulls":7},6.498,4.762,4.235,0]
[13118,349.10963,"C16H19N3O4S","Cephradine",null,8.078313386607638,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C06897",null,null,"CPD0-2068","38821-53-3",3547,1640,"RDLPVSKMFDYCOR-UEKVPHQBSA-N","CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CCC=CC1)C2=O)C(O)=O",-4.51,-3.45,{"v":0.038286503882279825,"d":"0.04"},{"v":1.0000501162116022,"d":"1.00"},4,0,0,0.009,349.11,3,5,null,7.6,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-3.92,"d":"-3.920"},{"v":-3.84,"d":"-3.840"},-3.715,0,null,"Cefradine"]
[13172,350.12601,"C12H22N4O6S","Ala-Ala-Cys-Ser",null,9.209021009095029,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CS)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.78,-6.57,{"v":0.1118157697793758,"d":"0.11"},{"v":1.0909124786849291,"d":"1.09"},9,0,0,{"v":0.02,"d":"0.020"},350.13,7,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.73,"d":"-7.730"},{"v":-7.36,"d":"-7.360"},-6.804,0,"AACS"]
[13213,350.22572,"C21H31FO3","5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate",null,5.090341488822316,null,null,"KEGG",null,null,"C15166",{"$nulls":6},"WACIVNIHJKQSFP-LKIOEXHTSA-N","CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C",3.87,3.87,{"v":1.0794328234724278E-16,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},350.23,0,2,null,-7,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":3.87,"d":"3.870"},{"v":3.87,"d":"3.870"},3.872,0,null,"(2alpha,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one"]
[13242,351.11067,"C20H17NO5","Berberastine",null,9.515755785215815,null,null,"KEGG",null,null,"C09360",{"$nulls":3},"2435-73-6",null,null,"VFCGRXCCUHLLIP-UHFFFAOYSA-N","COc1ccc2cc3-c4cc5OCOc5cc4C(O)C[n+]3cc2c1OC",-2.2,-2.2,{"v":1.0000000000002585,"d":"1.00"},{"v":1.0001258766942425,"d":"1.00"},2,3,0,0.003,352.12,1,5,1,-3.7,{"v":-4.4,"d":"-4.40"},{"v":-4.9,"d":"-4.90"},{"v":-5.3,"d":"-5.30"},{"v":-5.8,"d":"-5.80"},{"v":1,"d":"1.00"},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":-2.2,"d":"-2.200"},{"v":-2.2,"d":"-2.200"},-2.202,0]
[13280,351.19065,"C16H25N5O4","Val-Pro-His",null,7.765109086840548,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-4.35,-5.37,{"v":0.13995919778674118,"d":"0.14"},{"v":1.000078342810702,"d":"1.00"},7,1,0,0.011,351.19,4,6,null,8.2,{"v":6.5,"d":"6.50"},{"v":-3.6,"d":"-3.60"},{"v":-4.7,"d":"-4.70"},null,null,{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-5.22,"d":"-5.220"},{"v":-4.3,"d":"-4.300"},-4.413,0,"VPH"]
[13338,352.17869,"C21H24N2O3","19-epi-Ajmalicine",null,5.4839655545369,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C11683","C11683",{"$nulls":3},"25532-45-0",null,null,"GRTOGORTSDXSFK-XIEZEKGWSA-N","COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c(nc5ccccc45)[C@@H]3C[C@H]12",2.6,-0.54,{"v":0.007880935038920386,"d":"0.01"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},351.17,0,4,null,6.9,{"v":2.4,"d":"2.40"},{"v":-5,"d":"-5.00"},{"v":-7.4,"d":"-7.40"},{"$nulls":10},{"v":1.22,"d":"1.220"},{"v":2.49,"d":"2.490"},2.593,0]
[13371,352.22497,"C20H32O5","Narbonolide",null,5.099221711998822,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522+C11997","C11997",{"$nulls":6},"YFFOFFWSBYZSOI-HQWJGCFGSA-N","CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C",4.37,4.6,{"v":1.0100873761048196E-12,"d":"0.00"},{"v":0.030655942911837458,"d":"0.03"},1,0,0,0.003,352.22,1,4,null,-3,{"v":-5,"d":"-5.00"},{"v":-7.1,"d":"-7.10"},{"v":-8.1,"d":"-8.10"},null,null,{"v":10.5,"d":"10.50"},{"v":14.6,"d":"14.60"},{"v":18,"d":"18.00"},{"$nulls":5},{"v":4.6,"d":"4.600"},{"v":4.6,"d":"4.600"},4.588,0]
[13412,353.16992,"C15H23N5O5","Thr-Pro-His",null,8.855882125731128,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.42,-6.88,{"v":0.050879030218723066,"d":"0.05"},{"v":1.0000808547107765,"d":"1.00"},7,1,0,0.014,353.17,5,7,null,7.7,{"v":6.5,"d":"6.50"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":19.7,"d":"19.70"},{"$nulls":3},{"v":-6.27,"d":"-6.270"},{"v":-5.43,"d":"-5.430"},-5.897,0,"TPH"]
[13463,354.14672,"C21H22O5","[Fv trihydroxy,methox] 3-Prenyl-4,3',4'-trihydroxy-2-methoxychalcone",null,4.62723727381033,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120426",{"$nulls":5},"RDYZHQQZLIBKBP-WEVVVXLNSA-N","CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)C",4.55,4.55,{"v":1.4662287210284783E-14,"d":"0.00"},{"v":1.5912501528308538,"d":"1.59"},6,2,0,0.008,354.1467238,3,5,null,-4.86206454,-6.328727272,-6.45036911,-7.258888844,-7.344913948,null,7.889912559,8.708248365,11.8634555,17.66964499,{"$nulls":4},4.549,4.425,2.996,0]
[13479,354.14741,"C14H22N6O3S","S-Adenosylmethioninamine",null,10.245771265248756,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Methionine metabolism","map00330+C01137","C01137",null,"HMDB00988","S-ADENOSYLMETHIONINAMINE","22365-13-5",8947,3501,"ZUNBITIXDCPNSD-LSRJEVITSA-N","C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12",-2.75,-2.27,{"v":1.9265388217639767,"d":"1.93"},{"v":4.1053815616325995E-4,"d":"0.00"},6,2,0,0.011,355.16,4,8,1,10.1,{"v":5.1,"d":"5.10"},{"v":2.7,"d":"2.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":12.4,"d":"12.40"},{"v":13.9,"d":"13.90"},{"v":18.5,"d":"18.50"},{"$nulls":5},{"v":-1.13,"d":"-1.130"},{"v":-0.99,"d":"-0.990"},-1.017,0,null,"(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt_S-Adenosyl-(5')-3-methylthiopropylamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[13544,355.00143,"C15H11NO5Cl2","MC-5127",null,4.773934494384919,null,null,"KEGG",null,null,"C11068",{"$nulls":6},"KIDNVGVZYUJAHZ-UHFFFAOYSA-N","CCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O",4.98,4.98,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},6,2,0,{"v":0,"d":"0.000"},355,0,3,1,-7,{"v":-9.1,"d":"-9.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"$nulls":8},{"v":4.98,"d":"4.980"},{"v":4.98,"d":"4.980"},4.982,0]
[13547,355.00829,"C7H11N5O8P2","2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine",null,14.416989866789512,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Folate biosynthesis","map00790+C04807","C04807",null,null,"DIHYDROPTERIN-CH2OH-PP",null,1011,null,"FCQGJGLSOWZZON-UHFFFAOYSA-N","NC1=NC(=O)C2=C(NCC(COP(O)(=O)OP(O)(O)=O)=N2)N1",-3.47,-4.94,{"v":1.6175134577642407E-6,"d":"0.00"},{"v":3.868620215566098,"d":"3.87"},5,1,2,0.017,355.01,6,11,null,3.2,{"v":1.5,"d":"1.50"},null,{"v":-5.8,"d":"-5.80"},null,null,{"v":2.1,"d":"2.10"},{"v":3.2,"d":"3.20"},{"v":7.3,"d":"7.30"},{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":-7.1,"d":"-7.100"},{"v":-7.91,"d":"-7.910"},{"v":-9.84,"d":"-9.840"},0,null,"2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate_7,8-Dihydropterin pyrophosphate",null,"TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[13611,356.14443,"C13H20N6O6","Asn-Ser-His",null,9.662353127580815,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-7.19,-8.91,{"v":0.018107254910700237,"d":"0.02"},{"v":1.000084363583344,"d":"1.00"},10,1,0,{"v":0.02,"d":"0.020"},356.14,7,8,null,7.2,{"v":6.4,"d":"6.40"},{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-7.88,"d":"-7.880"},{"v":-7.32,"d":"-7.320"},-8.026,0,"NSH"]
[13643,356.21989,"C19H32O6","[FA methyl(18:3)] methyl 10,16-dihydroperoxy-8E,12Z,14E-octadecatrienoate",null,3.811732109779689,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040049",{"$nulls":5},"VSFQDXUQTUGXLX-KKNMDFSBSA-N","CCC(/C=C/C=C\\CC(/C=C/CCCCCCC(=O)OC)OO)OO",4.64,4.64,{"v":1.36184573587775e-13,"d":"0.00"},{"v":0.004838859005250338,"d":"0.00"},16,0,0,0.006,356.2198888,2,5,null,-4.236789565,-4.237357053,-4.792009572,-5.389053364,-7.034104705,null,11.41073607,12.01279703,{"$nulls":6},4.643,4.643,4.641,0]
[13703,357.16483,"C14H23N5O6","Gln-Gly-Gly-Pro",null,9.622188515021215,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(NCC(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-8.64,-7.57,{"v":0.07358755621760521,"d":"0.07"},{"v":1.0000009528168978,"d":"1.00"},9,0,0,0.014,357.16,5,7,null,7.9,{"v":-1,"d":"-1.00"},{"v":-4.5,"d":"-4.50"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-8.61,"d":"-8.610"},{"v":-8.25,"d":"-8.250"},-7.774,0,"QGGP"]
[13744,358.11113,"C12H22O12","melibionate",null,11.96622190065632,null,null,"Metacyc",{"$nulls":5},"CPD-3801",{"$nulls":3},"MUUBPEHTAPZMCA-RQPDCMAESA-M","OCC1OC(OCC(O)C(O)C(O)C(O)C(O)=O)C(O)C(O)C1O",-5.71,-5.69,{"v":1.0273222904748878E-12,"d":"0.00"},{"v":1.0010781120988101,"d":"1.00"},8,0,0,0.025,358.11,9,12,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":3.1,"d":"3.10"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},null,{"v":-7.51,"d":"-7.510"},{"v":-8.64,"d":"-8.640"},-8.708,0]
[13769,358.17803,"C21H26O5","9,10-Dihydrokadsurenone",null,4.6549573645304605,null,null,"KEGG",null,null,"C11053",{"$nulls":6},"SLMFJWTXIZCNBN-UBWHGVKJSA-N","CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c1ccc(OC)c(OC)c1",3.54,3.54,{"v":1.3828272686844593E-13,"d":"0.00"},{"v":0,"d":"0.00"},6,1,0,{"v":0,"d":"0.000"},358.18,0,5,null,-4,{"v":-4.6,"d":"-4.60"},{"v":-5,"d":"-5.00"},{"v":-5.5,"d":"-5.50"},{"v":-8.8,"d":"-8.80"},{"$nulls":9},{"v":3.54,"d":"3.540"},{"v":3.54,"d":"3.540"},3.539,0]
[13811,358.27192,"C20H38O5","[FA dimethoxy,hydroxy(18:0)] 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid",null,4.018238003023288,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01080003",{"$nulls":5},"MQWZCHDMBWJFTK-NTCAYCPXSA-N","CCCCCC(C(C(/C=C/CCCCCCCC(=O)O)OC)O)OC",4.69,4.68,{"v":4.238348210568867E-13,"d":"0.00"},{"v":0.9999719038419732,"d":"1.00"},17,0,0,0.006,358.2719243,2,5,null,-3.60369359,-3.8539696,-4.458359608,{"$nulls":3},4.988167282,13.15982261,{"$nulls":6},4.061,2.308,1.284,0]
[13865,359.19172,"C13H25N7O5","Ala-Gly-Gly-Arg",null,10.520156668709024,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(NCC(NCC(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-6.4,-9.52,{"v":1.1078504841599646,"d":"1.11"},{"v":1.0000020484935503,"d":"1.00"},11,0,0,0.019,359.19,7,9,null,11.4,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-8.84,"d":"-8.840"},{"v":-7.15,"d":"-7.150"},-6.434,0,"AGGR"]
[13902,360.11688,"C14H20N2O9","Acalyphin",null,8.978167046522397,null,null,"KEGG",null,null,"C08324",{"$nulls":3},"81861-72-5",2372,null,"QZRKNNXRNBTODR-LDHCLACESA-N","COC1=CC(=O)N(C)C(O)C1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N",-3.76,-3.76,{"v":3.996837778108338e-10,"d":"0.00"},{"v":3.7213181625579636E-3,"d":"0.00"},4,0,0,0.014,360.12,5,10,null,-0.4,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":12.3,"d":"12.30"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-3.76,"d":"-3.760"},{"v":-3.76,"d":"-3.760"},-3.763,0]
[13943,360.1645,"C14H24N4O7","Ala-Pro-Ser-Ser",null,10.30293334357944,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.85,-7.58,{"v":0.1118157697809607,"d":"0.11"},{"v":1.0000065786648626,"d":"1.00"},8,0,0,0.017,360.16,6,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-8.82,"d":"-8.820"},{"v":-8.23,"d":"-8.230"},-7.586,0,"APSS"]
[13990,360.30283,"C24H40O2","[FA (12:0)] 12-[3]-ladderane-dodecanoic acid",null,4.050998843762751,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01140014",{"$nulls":5},"CKZGRGZXFFNECL-UHFFFAOYSA-N","C1CC2C(CC1CCCCCCCCCCCC(=O)O)C3C2C4C3CC4",6.86,6.84,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},12,0,0,0.003,360.3028305,1,2,{"$nulls":7},4.952019655,{"$nulls":7},{"v":6.2,"d":"6.200"},{"v":4.44,"d":"4.440"},3.441,0]
[13994,360.33922,"C25H44O","[PR trimethyl,methyl,methyl(5:0/15:0)] 2,6,14-trimethyl-6,7-epoxy-10-methylene-9-(3-methylpent-4-enyl)-pentadec-2-ene",null,3.593358770898115,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0105010001",{"$nulls":5},"DFYPQSCRXJHGDF-UHFFFAOYSA-N","CC(C)CCCC(=C)C(CCC(C)C=C)CC1C(O1)(C)CCC=C(C)C",8.27,8.27,{"v":5.962080409674971E-14,"d":"0.00"},{"v":0,"d":"0.00"},14,0,0,{"v":0,"d":"0.000"},360.339216,0,1,null,-4.224602171,{"$nulls":13},8.269,8.269,8.269,0]
[14045,362.11542,"C22H18O5","[Fv] Chamanetin",null,5.129782589521363,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140147",{"$nulls":5},"SDGMASFMCKFHSI-UHFFFAOYSA-N","C1C(OC2=C(C1=O)C(=CC(=C2CC3=CC=CC=C3O)O)O)C4=CC=CC=C4",4.93,4.93,{"v":4.610854362457566e-14,"d":"0.00"},{"v":1.9083624316753054,"d":"1.91"},3,3,0,0.008,362.1154237,3,5,null,-4.473728598,-4.952921546,-5.897743276,-7.042778639,-7.895088548,null,7.234633577,7.993738326,10.81847889,15.36791336,{"$nulls":4},4.919,4.478,2.259,0]
[14101,362.20932,"C21H30O5","[ST trihydroxy(2:0)] 11beta,18,21-trihydroxy-pregn-4-ene-3,20-dione",null,6.226283345324944,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Steroids","map00140+C01124","C01124","LMST02030091","HMDB00319","18-HYDROXYCORTICOSTERONE","561-65-9",795,41867,"HFSXHZZDNDGLQN-ZVIOFETBSA-N","C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)C21",0.74,0.74,{"v":3.686822550468829e-12,"d":"0.00"},{"v":1.8346810949482777E-5,"d":"0.00"},3,0,0,0.008,362.21,3,5,null,-2.8,{"v":-2.8,"d":"-2.80"},{"v":-3.3,"d":"-3.30"},{"v":-4.8,"d":"-4.80"},null,null,{"v":13.8,"d":"13.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":17.8,"d":"17.80"},{"v":19,"d":"19.00"},{"$nulls":3},{"v":0.74,"d":"0.740"},{"v":0.74,"d":"0.740"},0.742,0,null,"18-Hydroxycorticosterone",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[14142,363.10665,"C16H17N3O7","7,8-didemethyl-8-hydroxy-5-deazariboflavin",null,8.081496155467924,null,null,"Metacyc","factor 420 biosynthesis",{"$nulls":4},"CPD-7602",{"$nulls":3},"AUEILLWDYUBWCM-UHFFFAOYSA-N","OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=CC2=C1C=C(O)C=C2",-1.53,-2.25,{"v":2.5315416666758246E-10,"d":"0.00"},{"v":1.181334999047887,"d":"1.18"},5,3,0,0.017,363.11,6,9,null,-0.6,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,{"v":7.3,"d":"7.30"},{"v":9.6,"d":"9.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},null,null,{"v":-2.26,"d":"-2.260"},{"v":-2.6,"d":"-2.600"},{"v":-3.87,"d":"-3.870"},0]
[14170,363.27734,"C22H37NO3","[FA dimethyl,hydroxy(20:4)] N,N-dimethyl-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide",null,4.0117362644093095,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03020011","HMDB05085",{"$nulls":4},"BBJRTSLPWQUASB-UKODYPNASA-N","CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)N(C)C",3.77,3.77,{"v":6.936653215600855e-10,"d":"0.00"},{"v":3.2541877211970893E-9,"d":"0.00"},14,0,0,0.006,363.28,2,3,null,-0.2,-1.3,-1.9,{"$nulls":3},17.7,17.9,{"$nulls":6},{"v":3.77,"d":"3.770"},{"v":3.77,"d":"3.770"},3.766,0]
[14193,364.12303,"C12H20N4O9","Asp-Gly-Ser-Ser",null,13.495468149486959,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(NCC(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.44,-8.54,{"v":0.13680688860446874,"d":"0.14"},{"v":2.000006067977999,"d":"2.00"},11,0,0,0.022,364.12,8,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},null,null,{"v":-10.16,"d":"-10.160"},{"v":-11.38,"d":"-11.380"},-12.096,0,"DGSS"]
[14234,364.22497,"C21H32O5","[ST hydroxy(2:0)] 3alpha,17alpha,21-dihydroxy-5beta-pregnane-11,20-dione",null,6.129413780875097,null,"Lipids: Sterol lipids","Lipidmaps","Steroids",null,null,"LMST02030098",{"$nulls":5},"SYGWGHVTLUBCEM-DIRXDLKGSA-N","CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O",1.5,1.5,{"v":4.4568288492201966E-11,"d":"0.00"},{"v":2.7772736524008955E-4,"d":"0.00"},2,0,0,0.008,364.2249741,3,5,null,-1.356962041,{"v":-3.329989119,"d":"-3.33"},{"v":-3.846195964,"d":"-3.85"},{"v":-7.407272229,"d":"-7.41"},{"v":-8.59116272,"d":"-8.59"},null,{"v":12.57620287,"d":"12.58"},{"v":13.90449297,"d":"13.90"},{"v":17.94535136,"d":"17.95"},{"v":18.2963822,"d":"18.30"},{"$nulls":4},1.499,1.499,1.499,0]
[14295,366.14672,"C22H22O5","[Fv Dimethyl,hydroxy,dimethox] 6'',6''-Dimethylpyrano[2'',3'':4',3']-2'-hydroxy-3,4-dimethoxychalcone",null,4.638425803903097,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120110",{"$nulls":5},"NPDBZFZFFJSOFA-VMPITWQZSA-N","CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)C",4.82,4.82,{"v":5.2785099769932125E-14,"d":"0.00"},{"v":0.945980709999652,"d":"0.95"},5,2,0,0.003,366.1467238,1,5,null,-4.426455896,-4.943167463,-5.463986261,-6.33699128,-7.480364169,null,7.756666623,17.42695878,{"$nulls":6},{"v":4.82,"d":"4.820"},4.665,3.609,0]
[14341,366.34978,"C24H46O2","10,13-Dimethyl-11-docosyne-10,13-diol",null,3.5212703799502334,null,null,"KEGG",null,null,"C15398",{"$nulls":6},"SVJREAUWQPERAY-UHFFFAOYSA-N","CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC",7.93,7.93,{"v":6.324555320334758e-13,"d":"0.00"},{"v":7.8940434367435656E-5,"d":"0.00"},18,0,0,0.005,366.35,2,2,null,-3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":7.93,"d":"7.930"},{"v":7.93,"d":"7.930"},7.928,0]
[14391,368.12599,"C21H20O6","[Fv hydroxy,methox] 3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone",null,4.160380423376575,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120332",{"$nulls":5},"ZQUOUZKTJWTBQE-VVWRKKLTSA-N","C/C=C(/C)\\C(=O)OC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)O",6.45,6.45,{"v":3.642261294450337e-14,"d":"0.00"},{"v":1.0295238784319631,"d":"1.03"},7,2,0,0.005,368.1259884,2,5,null,-4.71198549,-4.883186138,-5.421895578,-6.911066109,-7.725028045,null,8.016734004,9.850411433,17.22798594,{"$nulls":5},6.453,6.361,5.412,0]
[14432,368.21989,"C20H32O6","Platenolide A",null,5.63592691498098,null,null,"KEGG",null,null,"C12202",{"$nulls":3},"52212-94-9",null,null,"VWVDRJWACDDRKD-SECFAUQFSA-N","CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O",2.53,2.53,{"v":1.1183028320021138E-12,"d":"0.00"},{"v":3.0130080591134167E-5,"d":"0.00"},2,0,0,0.005,368.22,2,5,null,-3.3,{"v":-3.3,"d":"-3.30"},{"v":-4,"d":"-4.00"},{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},null,{"v":13.6,"d":"13.60"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":2.53,"d":"2.530"},{"v":2.53,"d":"2.530"},2.528,0,null,"Platenolide I"]
[14473,369.19164,"C15H32NO7P","[PC (7:0)] 1-heptanoyl-sn-glycero-3-phosphocholine",null,5.472888401147305,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050065",{"$nulls":5},"RGIOGDXWJBHLCU-UHFFFAOYSA-N","CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",-2.81,-1.13,{"v":1.0000000000003946,"d":"1.00"},{"v":1.0000220277640528,"d":"1.00"},15,0,1,0.003,369.1916389,1,4,1,-3.404003371,-7.038583969,{"$nulls":4},1.855340614,13.65560924,{"$nulls":6},-1.119,-1.119,-1.119,0]
[14475,369.19401,"C22H27NO4","Corydaline",null,4.905928489443042,null,null,"KEGG_Metacyc",null,null,"C15530",null,null,"CORYDALINE","518-69-4",14027,null,"VRSRXLJTYQVOHC-YEJXKQKISA-N","COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC",3.51,1.22,{"v":6.3055948836354366E-4,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},369.19,0,5,null,5.8,{"v":-4.8,"d":"-4.80"},{"v":-5.3,"d":"-5.30"},{"v":-5.7,"d":"-5.70"},{"v":-6.1,"d":"-6.10"},{"$nulls":9},{"v":3.03,"d":"3.030"},{"v":3.5,"d":"3.500"},3.513,0,null,"(+)-Corydaline"]
[14524,370.17562,"C20H27O5Na","[FA hydroxy,oxo(4:0/4:0)] sodium 4R,12S-dihydroxy-9-oxo-5E,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]",null,5.637279667219964,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120019",{"$nulls":5},"ICZJDNWGJZIQSG-PXTIEJCPSA-M","CCCCC/C=C\\C[C@@]\\1(C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)[O-])O)O.[Na+]",3.22,{"v":3.1,"d":"3.10"},{"v":1.0000000000017335,"d":"1.00"},{"v":1.000025396907124,"d":"1.00"},11,0,0,0.005,370.1756186,2,5,1,-2.858174477,-3.459434627,-7.279478267,{"$nulls":3},3.97756105,13.47281643,14.91044359,{"$nulls":5},1.692,0.051,-0.293,0]
[14571,371.16273,"C15H25N5O4S","Ile-Cys-His",null,{"v":6.897198615699448,"d":"6.90"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O",-4.13,-5.17,{"v":0.14300422564536114,"d":"0.14"},{"v":1.0968625101336165,"d":"1.10"},10,1,0,0.016,371.16,6,6,null,8.21,6.54,-9.63,{"$nulls":3},{"v":3.2,"d":"3.20"},9.97,13.09,14.97,15.82,{"$nulls":3},{"v":-5,"d":"-5.00"},-4.08,-4.234,0,"ICH"]
[14631,372.20088,"C16H28N4O6","putrebactin",null,{"v":9.482327863146912,"d":"9.48"},null,null,"Metacyc",{"$nulls":5},"CPD-11967",{"$nulls":4},"ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O",-2.99,-2.32,{"v":3.142884078672478e-10,"d":"0.00"},{"v":1.5543241529120075,"d":"1.55"},0,0,0,0.011,{"v":372.2,"d":"372.20"},4,6,null,{"v":-0.6,"d":"-0.60"},{"v":-1.2,"d":"-1.20"},{"v":-5.7,"d":"-5.70"},{"v":-5.7,"d":"-5.70"},{"v":-7.4,"d":"-7.40"},null,{"v":8.1,"d":"8.10"},{"v":8.7,"d":"8.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},-2.33,-2.41,-3.727,0]
[14672,372.26645,"C24H36O3","Cervonoyl ethanolamide",null,3.6340327594119075,null,null,"HMDB",{"$nulls":4},"HMDB13627",null,null,34488,null,null,"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OCCO",6.21,6.21,{"v":1.7378920298302918E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},17,0,0,0.0027,372.54,1,2,null,-2.76,-7.04,{"$nulls":4},15.1,{"$nulls":7},6.208,6.208,6.208,0]
[14696,373.175,"C18H23N5O4","Phe-Ala-His",null,6.7737386676742775,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-3.47,-4.82,{"v":0.050879030217489254,"d":"0.05"},{"v":1.0000792156729386,"d":"1.00"},9,2,0,0.013,373.18,5,6,null,7.7,{"v":6.5,"d":"6.50"},{"v":-4.6,"d":"-4.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-4.33,"d":"-4.330"},{"v":-3.47,"d":"-3.470"},-3.886,0,"FAH"]
[14723,373.24394,"C23H35NOS","Curacin A",null,3.830647580186818,null,null,"KEGG_Metacyc",null,null,"C11689",null,null,"CPD-10376","155233-30-0",null,null,"LUEYTMPPCOCKBX-KWYHTCOPSA-N","CO[C@H](CC\\C(C)=C\\C=C\\CC\\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C",6.09,5.18,{"v":2.51182334530327e-05,"d":"0.00"},{"v":0,"d":"0.00"},12,0,0,{"v":0,"d":"0.000"},373.24,0,2,null,4.4,{"v":-4.1,"d":"-4.10"},{"$nulls":12},{"v":6.06,"d":"6.060"},{"v":6.09,"d":"6.090"},6.089,0]
[14792,374.18015,"C15H26N4O7","Glu-Asn-Ile",null,{"v":8.696230003157778,"d":"8.70"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O",-5.28,{"v":-5.1,"d":"-5.10"},{"v":0.12377068107430582,"d":"0.12"},{"v":1.9999926799502667,"d":"2.00"},12,0,0,0.016,374.18,6,8,null,8.15,-2.27,{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},14.66,15.45,16.12,{"$nulls":3},-6.54,-8.03,-8.829,0,"ENI"]
[14830,374.2821,"C24H38O3","3-Oxo-5beta-cholanate",null,5.2138887213091,null,null,"KEGG_Metacyc",null,null,"C03070",null,null,"3-OXO-5-BETA-CHOLANATE",null,1623,null,"KIQFUORWRVZTHT-HSYHYESFSA-N","C[C@@H](CCC(O)=O)C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",5.23,5.21,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},4,0,0,0.003,374.28,1,3,null,-7.4,{"$nulls":5},4.8,{"$nulls":7},{"v":4.44,"d":"4.440"},{"v":2.67,"d":"2.670"},1.783,0]
[14871,375.13267,"C20H25NO2S2","Tiagabine",null,5.2903442968224645,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07503",{"$nulls":3},"115103-54-3",null,null,"PBJUNZJWGZTSKL-MRXNPFEDSA-N","Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C",2.47,2.04,{"v":0.6661394245831225,"d":"0.67"},{"v":0.9999874109043694,"d":"1.00"},6,2,0,0.003,375.13,1,3,null,9.3,{"v":-7.8,"d":"-7.80"},{"v":-8.5,"d":"-8.50"},{"$nulls":3},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":2.46,"d":"2.460"},{"v":2.47,"d":"2.470"},2.332,0]
[14917,375.31373,"C24H41NO2","7,10,13,16-Docosatetraenoylethanolamine",null,3.612842361272698,null,null,"KEGG_HMDB",null,null,"C13829",null,"HMDB13626",{"$nulls":3},36758,"FMVHVRYFQIXOAF-DOFZRALJSA-N","CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)NCCO",6.2,6.2,{"v":5.043495110362412e-10,"d":"0.00"},{"v":3.4785044161855337E-7,"d":"0.00"},18,0,0,0.005,375.31,2,2,null,-0.3,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.5,"d":"15.50"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":6.2,"d":"6.200"},{"v":6.2,"d":"6.200"},6.203,0,null,"N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide"]
[14922,376.12303,"C13H20N4O9","Ala-Asp-Asp-Gly",null,15.620507088990486,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(O)=O)=O)=O)=O",-7.41,-7.85,{"v":0.11181576977811687,"d":"0.11"},{"v":2.9999918499204026,"d":"3.00"},11,0,0,0.019,376.12,7,10,null,8.1,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},null,null,{"v":-11.28,"d":"-11.280"},{"v":-13.91,"d":"-13.910"},-14.524,0,"ADDG"]
[14963,376.1958,"C15H28N4O7","Ala-Leu-Ser-Ser",null,8.19544255101813,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.8,-6.53,{"v":0.1118157697809607,"d":"0.11"},{"v":1.0000082764965939,"d":"1.00"},11,0,0,0.019,376.2,7,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.77,"d":"-7.770"},{"v":-7.24,"d":"-7.240"},-6.605,0,"ALSS"]
[15001,376.29775,"C24H40O3","[ST Hydrox] 7beta-Hydroxy-5beta-cholan-24-oic Acid",null,5.309201460282351,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010012",{"$nulls":5},"JVMCMMXFADJQKU-KEUPPCRPSA-N","CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCCC4)C)O)C",{"v":5.1,"d":"5.10"},5.07,{"v":2.4735552589127975E-10,"d":"0.00"},{"v":0.9999605607977775,"d":"1.00"},4,0,0,0.005,376.2977451,2,3,null,-0.606678383,{"$nulls":5},4.59594525,{"$nulls":7},4.146,{"v":2.37,"d":"2.370"},1.625,0]
[15054,378.03991,"C11H15N4O7PS","6-Methylthiopurine 5'-monophosphate ribonucleotide",null,9.113753266293058,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16615","C16615",{"$nulls":3},"7021-52-5",null,null,"BMYFUCYXRGTQQL-IOSLPCCCSA-N","CSC1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O",-3.72,-3.71,{"v":3.4938931263608474E-5,"d":"0.00"},{"v":1.998546455075076,"d":"2.00"},5,2,1,0.011,378.0399061,4,9,null,4.542153103,1.973734576,-3.668912956,-3.849122029,-5.043544556,null,1.139503676,6.259102821,12.457494,13.97876874,{"$nulls":4},-3.242,-4.288,-5.358,0,null,"6-Methylthioinosine-5'-monophosphate",{"$nulls":6},"hsa","dme"]
[15097,378.18311,"C24H26O4","Albafuran A",null,4.1563595278539855,null,null,"KEGG",null,null,"C08732",{"$nulls":3},"84323-14-8",null,null,"KGOOVUKZICPAIZ-FRKPEAEDSA-N","CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1",6.18,6.18,{"v":7.986344493898851e-13,"d":"0.00"},{"v":2.25881215291255,"d":"2.26"},6,3,0,0.008,378.18,3,3,null,-3.1,{"v":-5.6,"d":"-5.60"},{"v":-6,"d":"-6.00"},{"v":-6.1,"d":"-6.10"},null,{"v":1,"d":"1.00"},{"v":8.3,"d":"8.30"},{"v":9.2,"d":"9.20"},{"v":10.4,"d":"10.40"},{"$nulls":5},{"v":6.18,"d":"6.180"},{"v":6.12,"d":"6.120"},5.198,0]
[15161,379.16042,"C15H21N7O5","A9145C",null,14.036663684814584,null,null,"Metacyc",{"$nulls":5},"CPD0-1631",{"$nulls":3},"YNKCTZQHSHSLNN-FPYGCLRLSA-N","NC(CCC(N)C(O)=O)C=C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N",-6.13,-9.44,{"v":1.4764564392012802,"d":"1.48"},{"v":1.000516721755823,"d":"1.00"},6,2,0,0.016,379.16,6,11,null,9.8,{"v":9.2,"d":"9.20"},{"v":5.1,"d":"5.10"},{"v":2.8,"d":"2.80"},{"v":-3.8,"d":"-3.80"},null,{"v":1.8,"d":"1.80"},{"v":12.3,"d":"12.30"},{"v":13.8,"d":"13.80"},{"$nulls":5},{"v":-8.23,"d":"-8.230"},{"v":-7.02,"d":"-7.020"},{"v":-5.67,"d":"-5.670"},0]
[15162,379.17434,"C18H25N3O6","Phe-Val-Asp",null,7.594439908848519,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O",-3.3,-3.06,{"v":0.04772672103430393,"d":"0.05"},{"v":1.9998734475048963,"d":"2.00"},10,1,0,0.013,379.17,5,7,null,7.7,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":5.1,"d":"5.10"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-4.13,"d":"-4.130"},{"v":-5.77,"d":"-5.770"},-6.677,0,"FVD"]
[15222,380.1999,"C21H29FO5","Fludrocortisone",null,6.2070767255360675,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Steroids",null,"C07004","LMST02030103",null,null,"127-31-1",5101,2715,"AAXVEMMRQDVLJB-BULBTXNYSA-N","C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO",1.32,1.32,{"v":1.065729517660119e-12,"d":"0.00"},{"v":2.9069120269337536E-4,"d":"0.00"},2,0,0,0.008,380.2,3,5,null,-3.3,{"v":-3.4,"d":"-3.40"},{"v":-3.8,"d":"-3.80"},{"v":-5.1,"d":"-5.10"},{"v":-8.6,"d":"-8.60"},null,{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":18.2,"d":"18.20"},{"v":19.9,"d":"19.90"},{"$nulls":3},{"v":1.32,"d":"1.320"},{"v":1.32,"d":"1.320"},1.319,0]
[15253,381.00357,"C8H15NO12S2","N-Acetylgalactosamine4-6-disulfate",null,10.181977525251215,null,null,"HMDB",{"$nulls":4},"HMDB00843",{"$nulls":3},5806,"KWDXXNWKTRGMDM-IYWGXSQHSA-N","CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O",-7.07,-7.86,{"v":1.9986563469899158E-10,"d":"0.00"},{"v":2.002033610167324,"d":"2.00"},6,0,0,0.013,381,5,10,null,-0.7,{"v":-3.6,"d":"-3.60"},{"v":-4.2,"d":"-4.20"},{"v":-4.6,"d":"-4.60"},null,null,{"v":-2.5,"d":"-2.50"},{"v":-1.9,"d":"-1.90"},{"v":11.7,"d":"11.70"},{"v":13.4,"d":"13.40"},{"v":14.6,"d":"14.60"},{"$nulls":3},{"v":-7.86,"d":"-7.860"},{"v":-7.86,"d":"-7.860"},-7.864,0]
[15318,382.13687,"C16H31O2I","[FA (16:0)] 16-iodo-hexadecanoic acid",null,3.880764826473478,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090039",{"$nulls":5},"RNTWMPKPEATMJA-UHFFFAOYSA-N","C(CCCCCCCC(=O)O)CCCCCCCI",6.79,6.78,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},15,0,0,0.003,382.1368737,1,2,{"$nulls":7},4.952019655,{"$nulls":7},6.134,4.375,3.376,0]
[15360,382.32357,"C27H42O","[ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol",null,4.3774036503083265,"Central","Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Sterols","map00100+C05107","C05107","LMST01010121","HMDB03896","CPD-8646",null,2257,null,"RUSSPKPUXDSHNC-DDPQNLDTSA-N","C[C@H](CCC=C(C)C)C1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",6.3,6.3,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":5.011872333760828e-10,"d":"0.00"},4,0,0,0.003,382.32,1,1,null,-1.4,{"$nulls":5},{"v":18.3,"d":"18.30"},{"$nulls":7},{"v":6.3,"d":"6.300"},{"v":6.3,"d":"6.300"},6.302,0,null,"7-Dehydrodesmosterol","Central","TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[15385,383.1005,"C20H17NO7","Lilaline",null,7.720962480972831,null,null,"KEGG",null,null,"C10602",{"$nulls":3},"110011-49-9",null,null,"YDCRQLJCXBNURP-UHFFFAOYSA-N","CC1CC(NC1=O)c1c(O)cc(O)c2C(=O)C(O)=C(Oc12)c1ccc(O)cc1",2.23,2.22,{"v":7.946808606037452e-11,"d":"0.00"},{"v":2.200690582298703,"d":"2.20"},2,3,0,0.013,383.1,5,7,null,-1.1,{"v":-4.5,"d":"-4.50"},{"v":-5.5,"d":"-5.50"},{"v":-6.4,"d":"-6.40"},{"v":-7.1,"d":"-7.10"},null,{"v":4.9,"d":"4.90"},{"v":7.2,"d":"7.20"},{"v":9.6,"d":"9.60"},{"v":10.8,"d":"10.80"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":1.52,"d":"1.520"},{"v":-0.65,"d":"-0.650"},-2.905,0]
[15443,384.12159,"C14H20N6O5S","S-Adenosyl-L-homocysteine",{"v":11.18,"d":"11.18000"},9.093769427897206,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","map00270+C00021","C00021",null,"HMDB00939","ADENOSYL-HOMO-CYS","979-92-0",8945,296,"ZJUKTBDSGOFHSH-WFMPWKQPSA-N","N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O",-4.17,-5.45,{"v":0.7598734342994722,"d":"0.76"},{"v":1.0003260646019,"d":"1.00"},7,2,0,0.013,384.12,5,10,null,9.5,{"v":5.1,"d":"5.10"},{"v":2.8,"d":"2.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":1.8,"d":"1.80"},{"v":12.5,"d":"12.50"},{"v":14,"d":"14.00"},{"$nulls":5},{"v":-4.31,"d":"-4.310"},{"v":-4.16,"d":"-4.160"},-4.268,0,null,"S-Adenosylhomocysteine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[15452,384.16068,"C19H28O6S","3b-16a-Dihydroxyandrostenonesulfate",null,6.051323387403471,null,"Lipids: Sterol lipids","HMDB",{"$nulls":4},"HMDB00386",{"$nulls":3},5375,"AWUIWQRSWWITFQ-LZRZFMTJSA-N","C[C@@]12C[C@@H](C[C@H]1[C@@H]1CCC3CC(O)=CC(=O)[C@]3(C)[C@H]1CC2)OS(O)(=O)=O",2.99,0.62,{"v":5.1377648774518794E-14,"d":"0.00"},{"v":1.002505592627475,"d":"1.00"},2,0,0,0.005,384.16,2,5,null,-4.3,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":-1.4,"d":"-1.40"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0]
[15498,384.33922,"C27H44O","[ST (2:0)] (3S,6R,9R)-9(10->6)abeo-5(10),7-cholestadien-3-ol",null,4.158371324636193,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020227",{"$nulls":5},"XXELXWZVVFMNHA-CDEMVWFCSA-N","CC1=C(CC(CC1)O)C2C=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C",6.65,6.65,{"v":4.241303207831926e-11,"d":"0.00"},{"v":5.48456174050006e-10,"d":"0.00"},6,0,0,0.003,384.339216,1,1,null,-1.372500679,{"$nulls":5},{"v":18.26085807,"d":"18.26"},{"$nulls":7},6.651,6.651,6.651,0]
[15559,386.13655,"C21H22O7","[Fv Hydrox] 4'-Hydroxychalcone 4'-glucoside",null,5.457253990864007,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120187",{"$nulls":5},"OWEQIVOUCFSICJ-IZZDOVSWSA-N","C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O",1.32,1.32,{"v":1.639851286998068E-12,"d":"0.00"},{"v":6.9883575698868525E-4,"d":"0.00"},6,2,0,{"v":0.01,"d":"0.010"},386.1365531,4,7,null,-2.981092344,-3.648395346,-3.67894658,-3.954055789,-4.30053981,null,12.20013564,13.1960372,14.41478129,15.02391334,17.05835264,{"$nulls":3},1.319,1.319,1.318,0]
[15584,386.20932,"C23H30O5","16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate",null,5.007866741586279,null,null,"KEGG",null,null,"C14651",{"$nulls":3},"21853-83-8",null,null,"QZHWBQCNOKNTPO-UIHBBMEUSA-N","CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C",3.11,3.11,{"v":7.578657345914941e-14,"d":"0.00"},{"v":3.981864448877069E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},386.21,0,4,null,-4.2,{"v":-4.9,"d":"-4.90"},{"v":-7,"d":"-7.00"},{"v":-8.8,"d":"-8.80"},null,null,{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":6},{"v":3.11,"d":"3.110"},{"v":3.11,"d":"3.110"},3.112,0,null,"16,17-Epoxydeoxycorticosterone acetate"]
[15623,386.33961,"C23H46O4","DG(18:0e/2:0/0:0)",null,3.4714634301831864,null,"Lipids: Glycerolipids","KEGG_HMDB","Diradylglycerols","map00565+C03820","C03820",null,"HMDB11147",{"$nulls":4},"HUQABGDIJUXLRG-QHCPKHFHSA-N","CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O",6.79,6.79,{"v":1.0795328234714219E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},22,0,0,0.003,386.34,1,3,null,-3,-4.1,-7,{"$nulls":3},14.6,{"$nulls":7},{"v":6.79,"d":"6.790"},{"v":6.79,"d":"6.790"},6.793,0,null,"1-Alkyl-2-acetyl-sn-glycerol_2-Acetyl-1-alkyl-sn-glycerol_1-O-Alkyl-2-acetyl-sn-glycerol",{"$nulls":6},"hsa","dme"]
[15651,387.15764,"C15H25N5O5S","Met-Thr-His",null,7.291904949750058,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.42,-6.49,{"v":0.11496807896263601,"d":"0.11"},{"v":1.000082570800217,"d":"1.00"},11,1,0,0.015,387.16,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-6.29,"d":"-6.290"},{"v":-5.37,"d":"-5.370"},-5.544,0,"MTH"]
[15692,388.11582,"C20H20O8","[Fv] Agecorynin A",null,5.141504315480671,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140635",{"$nulls":5},"HTRVCOZULPJGLN-UHFFFAOYSA-N","COC1=CC(=CC2=C1OCO2)C3CC(=O)C4=C(C(=C(C=C4O3)OC)OC)OC",2.09,2.09,{"v":1.3177585559090916E-13,"d":"0.00"},{"v":1.3283824855170259E-5,"d":"0.00"},5,2,0,{"v":0,"d":"0.000"},388.1158176,0,8,null,-4.129588827,-4.528548818,-4.818872093,-5.080430812,-5.348782119,null,13.87667109,{"$nulls":7},2.088,2.088,2.088,0]
[15748,388.22497,"C23H32O5","11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate",null,5.25703197227281,null,null,"KEGG",null,null,"C14675",{"$nulls":3},"1173-26-8",null,null,"WKQCPUMQBMFPLC-ZWFCQKKLSA-N","CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C",2.46,2.46,{"v":5.012031902512897e-10,"d":"0.00"},{"v":6.4095734049812259E-9,"d":"0.00"},4,0,0,0.003,388.22,1,4,null,-0.3,{"v":-4.8,"d":"-4.80"},{"v":-7,"d":"-7.00"},{"v":-8.1,"d":"-8.10"},null,null,{"v":17.2,"d":"17.20"},{"v":19,"d":"19.00"},{"$nulls":6},{"v":2.46,"d":"2.460"},{"v":2.46,"d":"2.460"},2.464,0,null,"Corticosterone 21-acetate"]
[15783,388.26136,"C24H36O4","[ST hydroxy(2:0)] 3alpha,12alpha-Dihydroxy-5beta-chola-8,14-dien-24-oic Acid",null,6.192491419434091,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010349",{"$nulls":5},"MQYPMJSEDOYFPM-UEQLBJJHSA-N","CC(CCC(=O)O)C1CC=C2C1(C(CC3=C2CCC4C3(CCC(C4)O)C)O)C",2.94,{"v":2.9,"d":"2.90"},{"v":4.00859186137272E-10,"d":"0.00"},{"v":0.9999621602334046,"d":"1.00"},4,0,0,0.008,388.2613596,3,4,null,-0.443643568,-1.389185751,{"$nulls":4},4.577969877,18.3613856,{"$nulls":6},1.966,0.192,-0.541,0]
[15844,389.19105,"C15H27N5O7","Gln-Val-Gly-Ser",null,8.42805913650728,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.77,-7.63,{"v":0.07358755621883252,"d":"0.07"},{"v":1.0000051375058483,"d":"1.00"},12,0,0,0.018,389.19,7,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-8.77,"d":"-8.770"},{"v":-8.17,"d":"-8.170"},-7.639,0,"QVGS"]
[15850,389.20228,"C14H27N7O6","Arg-Thr-Gly-Gly",null,15.423183886925365,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(NCC(NCC(O)=O)=O)=O)=O",-9.68,-10.93,{"v":1.0530809307635927,"d":"1.05"},{"v":1.0000059948459101,"d":"1.00"},12,0,0,0.021,389.2,8,10,null,11.2,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3,"d":"3.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-11.96,"d":"-11.960"},{"v":-11.31,"d":"-11.310"},-10.488,0,"RTGG"]
[15915,390.18311,"C25H26O4","[Fv] Fulvinervin A",null,4.496886062904677,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140207",{"$nulls":5},"YXRQIKPQCNDPMB-UHFFFAOYSA-N","CC(=CCC1=C2C(=C3C(=C1O)C(=O)CC(O3)C4=CC=CC=C4)C=CC(O2)(C)C)C",6.07,6.07,{"v":5.6811201765589444E-14,"d":"0.00"},{"v":0.3223905958394341,"d":"0.32"},3,2,0,0.003,390.1831093,1,4,null,-4.532424368,-4.65479012,-5.274897058,-7.933730445,null,null,9.322599809,14.85921327,{"$nulls":6},6.071,6.066,5.904,0]
[15969,390.27701,"C24H38O4","[ST Hydroxy,ox] 3beta-Hydroxy-11-oxo-5beta-cholan-24-oic Acid",null,5.641364486087479,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010154",{"$nulls":5},"YGKAXBKDNMYWFU-HKFWWWNPSA-N","CC(CCC(=O)O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C",{"v":4.1,"d":"4.10"},4.06,{"v":4.3957983844249034E-11,"d":"0.00"},{"v":0.999963950833054,"d":"1.00"},4,0,0,0.005,390.2770097,2,4,null,-1.356962596,-7.437136746,{"$nulls":4},4.556916978,18.2963822,{"$nulls":6},{"v":3.11,"d":"3.110"},1.336,0.619,0]
[15982,390.27701,"C24H38O4","[ST Hydroxy,ox] 12alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid",null,5.672800287653193,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010169",{"$nulls":5},"WMUMZOAFCDOTRW-QKNMYQEKSA-N","CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(=O)C4)C)O)C",{"v":4,"d":"4.00"},3.97,{"v":4.0150330433298787E-10,"d":"0.00"},{"v":0.9999551629639264,"d":"1.00"},4,0,0,0.005,390.2770097,2,4,null,-0.396310924,-7.352809143,{"$nulls":4},4.651656369,{"$nulls":7},3.094,1.316,0.531,0]
[16024,391.06069,"C11H21NO10S2","4-hydroxybutylglucosinolate",null,7.1639302556726285,null,null,"Metacyc",{"$nulls":5},"CPDQT-274",{"$nulls":4},"OCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O",-3.99,-4.58,{"v":5.126379482506295E-10,"d":"0.00"},{"v":1.0004520341401737,"d":"1.00"},9,0,0,0.015,391.06,6,10,null,-0.3,{"v":-2,"d":"-2.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":-3.6,"d":"-3.60"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":16.9,"d":"16.90"},null,null,{"v":-4.58,"d":"-4.580"},{"v":-4.58,"d":"-4.580"},-4.582,0]
[16089,392.16958,"C18H24N4O6","Asn-Pro-Tyr",null,7.615346445642121,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",-4.91,-4.68,{"v":0.00990099010160222,"d":"0.01"},{"v":1.2402512924288567,"d":"1.24"},8,1,0,0.013,392.17,5,7,null,7,{"v":-2.6,"d":"-2.60"},{"v":-4.1,"d":"-4.10"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":15.2,"d":"15.20"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-4.93,"d":"-4.930"},{"v":-4.98,"d":"-4.980"},-5.121,0,"NPY"]
[16114,392.19876,"C25H28O4","[Fv] Flemiwallichin E",null,4.028538075371303,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120185",{"$nulls":5},"UETBQDPDIVULOK-DKVGIESQSA-N","CC(=CCC/C(=C/CC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O)O)O)/C)C",7.02,7.02,{"v":1.1048104574565101E-15,"d":"0.00"},{"v":1.4122808260982385,"d":"1.41"},8,2,0,0.008,392.1987594,3,4,null,-6.375497123,-6.440883824,-6.541233291,-7.47274205,null,null,8.13095977,8.94819676,11.79800549,17.71667459,{"$nulls":4},7.017,6.943,5.818,0]
[16148,392.29266,"C24H40O4","Ursodiol",null,5.8720841702284385,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Bile acids and derivatives",null,"C07880","LMST04010033","HMDB00946","CPD-10534","128-13-2",9907,2982,"RUDATBOHQWOJDD-UZVSRGJWSA-N","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",3.71,3.68,{"v":3.5603848297060275E-10,"d":"0.00"},{"v":0.999960191368962,"d":"1.00"},4,0,0,0.008,392.29,3,4,null,-0.5,{"v":-1.4,"d":"-1.40"},{"$nulls":4},{"v":4.6,"d":"4.60"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":2.76,"d":"2.760"},{"v":0.98,"d":"0.980"},0.238,0,null,"Ursodeoxycholic acid"]
[16181,392.29266,"C24H40O4","[ST hydrox] 7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid",null,5.816724749175807,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010052",{"$nulls":5},"ZHCAAZIHTDCFJX-RTHCORENSA-N","CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C",3.87,3.83,{"v":8.017725326984887e-10,"d":"0.00"},{"v":0.9999701462549602,"d":"1.00"},4,0,0,0.008,392.2926598,3,4,null,-0.187903636,-0.815325145,{"$nulls":4},4.475011785,{"$nulls":7},2.806,{"v":1.04,"d":"1.040"},0.382,0]
[16245,394.12639,"C19H22O9","Podolactone B",null,7.585851986403023,null,null,"KEGG",null,null,"C09172",{"$nulls":3},"26804-82-0",null,null,"LCHSSOYHOCFOEO-AXEBLSJMSA-N","C[C@@](O)(CO)C1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O",-1.28,-1.28,{"v":1.4868635082063694E-12,"d":"0.00"},{"v":1.2573924143859653E-4,"d":"0.00"},2,0,0,0.008,394.13,3,7,null,-3.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-4,"d":"-4.00"},{"v":-4.6,"d":"-4.60"},null,{"v":13,"d":"13.00"},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":19.3,"d":"19.30"},{"$nulls":4},{"v":-1.28,"d":"-1.280"},{"v":-1.28,"d":"-1.280"},-1.277,0]
[16288,394.2508,"C26H34O3","Stanolone benzoate",null,4.501308009101434,null,null,"KEGG",null,null,"C14259",{"$nulls":3},"1057-07-4",null,null,"ZGDZDAPCWHIIKB-LVYWIKMTSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1",5.91,5.91,{"v":1.9011209584779484E-16,"d":"0.00"},{"v":0,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},394.25,0,2,null,-6.8,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":5.91,"d":"5.910"},{"v":5.91,"d":"5.910"},5.907,0,null,"Dihydrotestosterone benzoate_DHT benzoate"]
[16313,395.13757,"C15H21N7O4S","Cys-His-His",null,7.91849690822543,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.62,-7.97,{"v":0.06720334072500314,"d":"0.07"},{"v":1.0911062805419802,"d":"1.09"},10,2,0,0.018,395.14,7,7,null,7.8,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-7.19,"d":"-7.190"},{"v":-5.55,"d":"-5.550"},{"v":-5.96,"d":"-5.960"},0,"CHH"]
[16370,396.21212,"C17H28N6O5","Ile-Ala-Gly-His",null,7.2271303024033315,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.38,-6.36,{"v":0.13995919778647004,"d":"0.14"},{"v":1.0000818447113065,"d":"1.00"},11,1,0,0.015,396.21,6,7,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-6.31,"d":"-6.310"},{"v":-5.31,"d":"-5.310"},-5.364,0,"IAGH"]
[16380,396.26645,"C26H36O3","Estradiol 17beta-cyclopentylpropionate",null,4.257332465757978,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14640",{"$nulls":3},"313-06-4",null,null,"UOACKFBJUYNSLK-XRKIENNPSA-N","C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1",6.49,6.49,{"v":4.081071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},5,1,0,0.003,396.27,1,2,null,-5.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":6.49,"d":"6.490"},{"v":6.49,"d":"6.490"},6.469,0,null,"Estradiol cypionate"]
[16445,397.31921,"C23H43NO4","trans-Hexadec-2-enoylcarnitine",null,3.8992961637498307,null,null,"HMDB",{"$nulls":4},"HMDB06317",{"$nulls":4},"SOYNLLDADLOGAM-ISLYRVAYSA-N","CCCCCCCCCCCCCC=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C",2.26,2.42,{"v":1.0000000000000002,"d":"1.00"},{"v":1.99998415131926,"d":"2.00"},19,0,0,{"v":0,"d":"0.000"},397.32,0,3,1,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":2.79,"d":"2.790"},{"v":2.8,"d":"2.800"},2.801,0]
[16454,398.10017,"C21H18O8","Auramycinone",null,5.846353180179929,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12419","C12419",{"$nulls":3},"78173-89-4",null,null,"WCKNDRCJQZCZLO-NAQHUMPESA-N","COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(O)C[C@@]1(C)O",2.18,2.18,{"v":1.4939155046521056E-12,"d":"0.00"},{"v":0.49869353397893873,"d":"0.50"},2,2,0,{"v":0.01,"d":"0.010"},398.1,4,7,null,-3.1,{"v":-3.3,"d":"-3.30"},{"v":-3.8,"d":"-3.80"},{"v":-4.4,"d":"-4.40"},{"v":-7,"d":"-7.00"},null,{"v":9.2,"d":"9.20"},{"v":9.9,"d":"9.90"},{"v":13.9,"d":"13.90"},{"v":14.7,"d":"14.70"},{"$nulls":4},{"v":2.18,"d":"2.180"},{"v":2.17,"d":"2.170"},1.946,0]
[16512,398.35487,"C28H46O","[ST methyl(2:0)] 24-methylcholesta-5,24-dien-3beta-ol",null,4.271396356860317,null,"Lipids: Sterol lipids","Metacyc_Lipidmaps","Sterols",null,null,"LMST01030110",null,"CPD-4141",{"$nulls":3},"YTFTXKBJICNYCV-PXBBAZSNSA-N","CC(CCC(C)=C(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C",6.59,6.95,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},4,0,0,0.003,398.35,1,1,null,-1.4,{"$nulls":5},18.2,{"$nulls":7},{"v":6.95,"d":"6.950"},{"v":6.95,"d":"6.950"},6.951,0]
[16550,399.13901,"C15H21N5O8","Glu-Asp-His",null,{"v":12.743926999115276,"d":"12.74"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O",-8.03,-7.51,{"v":0.12974496645799163,"d":"0.13"},{"v":3.0000718155679267,"d":"3.00"},12,1,0,0.018,399.14,7,10,null,8.16,6.54,{"$nulls":4},2.86,3.43,4.05,13.08,14.54,{"v":15.4,"d":"15.40"},null,null,-10.33,-12.34,-13.275,0,"EDH"]
[41625,400.098746,"C14H20N6O4S2","Ovothiol A disulfide"]
[16643,400.33413,"C27H44O2","[ST ox] 7-oxo-cholest-5-en-3beta-ol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010049",{"$nulls":5},"YIKKMWSQVKJCOP-ABXCMAEBSA-N",{"$nulls":30},0]
[16674,400.33413,"C27H44O2","25-Hydroxytachysterol3",null,4,null,null,"HMDB",{"$nulls":4},"HMDB06722",{"$nulls":4},"REBCKWLPJGCBRY-GYDNJJFKSA-N","C[C@H](CCCC(C)(C)O)[C@H]1CCC2C(C=CC3=C(C)CCCC3O)=CCC[C@]12C",5.75,5.75,{"v":1.2511886430446486E-10,"d":"0.00"},{"v":7.143349363118472e-10,"d":"0.00"},7,0,0,0.005,400.33,2,2,null,-1,{"v":-1.6,"d":"-1.60"},{"$nulls":4},{"v":18.4,"d":"18.40"},{"v":18.5,"d":"18.50"},{"$nulls":6},{"v":5.75,"d":"5.750"},{"v":5.75,"d":"5.750"},5.752,0]
[16710,401.22743,"C17H31N5O6","Ala-Lys-Pro-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.9,-9.61,{"v":1.0524648266769243,"d":"1.05"},{"v":1.0000020375447112,"d":"1.00"},11,0,0,0.015,401.23,6,8,null,10.2,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"v":-3.5,"d":"-3.50"},null,null,{"v":3.2,"d":"3.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-10.82,"d":"-10.820"},{"v":-9.9,"d":"-9.900"},-7.897,0,"AKPS"]
[16774,402.21145,"C17H30N4O7","Ala-Val-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.91,-4.53,{"v":0.11181576977811687,"d":"0.11"},{"v":1.9998766945365325,"d":"2.00"},11,0,0,0.015,402.21,6,8,null,8.1,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":5.1,"d":"5.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.31,"d":"-6.310"},{"v":-7.57,"d":"-7.570"},-8.019,0,"AVVD"]
[16777,402.21145,"C17H30N4O7","Glu-Val-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-4.68,-4.5,{"v":0.11181576977851498,"d":"0.11"},{"v":1.9999887580092954,"d":"2.00"},12,0,0,0.015,402.21,6,8,null,8.1,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4.1,"d":"4.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-5.87,"d":"-5.870"},{"v":-7.28,"d":"-7.280"},{"v":-8.04,"d":"-8.040"},0,"EVVG"]
[16842,402.34978,"C27H46O2","20alpha-Hydroxycholesterol",null,4,null,"Lipids: Sterol lipids","KEGG_HMDB","C21-Steroid hormone metabolism","map00140+C05500","C05500",null,"HMDB06283",null,"516-72-3",1296,null,"MCKLJFJEQRYRQT-APGJSSKUSA-N","CC(C)CCC[C@@](C)(O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",5.8,5.8,{"v":5.409979504298476e-10,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},5,0,0,0.005,402.35,2,2,null,-0.3,{"v":-1.4,"d":"-1.40"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":5.8,"d":"5.800"},{"v":5.8,"d":"5.800"},5.798,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[16895,403.2067,"C16H29N5O7","Gln-Thr-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-8.12,-7.04,{"v":0.07358755621883252,"d":"0.07"},{"v":1.0000066233949843,"d":"1.00"},12,0,0,0.017,403.21,7,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-8.09,"d":"-8.090"},{"v":-7.7,"d":"-7.700"},-7.221,0,"QTVG"]
[16909,403.24308,"C17H33N5O6","Glu-Lys-Lys",null,{"v":16,"d":"16.00"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(O)=O)=O)=O",-8.35,-10.87,{"v":1.9817690983515575,"d":"1.98"},{"v":1.999988844905514,"d":"2.00"},16,0,0,0.017,403.24,7,9,null,10.51,9.91,8.14,{"$nulls":3},3.39,{"v":4,"d":"4.00"},14.94,15.82,{"$nulls":4},-10.21,-9.05,-8.354,0,"EKK"]
[16954,404.18351,"C22H28O7","Eupacunin",null,4,null,null,"KEGG",null,null,"C09427",{"$nulls":3},"33854-15-8",null,null,"LVPCBECJXWCROK-IYZBVFDJSA-N","C\\C=C(\\C)C(=O)O[C@@H]1\\C=C(C)\\[C@@H](O)C[C@H](OC(C)=O)\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12",2.75,2.75,{"v":1.0005638104277883E-12,"d":"0.00"},{"v":3.162267660200002E-6,"d":"0.00"},5,0,0,{"v":2E-3,"d":"0.002"},404.18,1,4,null,-3,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.4,"d":"-7.40"},null,null,{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":2.75,"d":"2.750"},{"v":2.75,"d":"2.750"},2.747,0]
[17016,404.25627,"C24H36O5","[ST Hydroxy,diox] 6alpha-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010440",{"$nulls":5},"RRXQFLZAUDOIPG-IYGIERDOSA-N",{"$nulls":30},0]
[17041,405.14707,"C18H23N5O4S","Phe-Cys-His",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-3.42,-4.77,{"v":0.050879030217464136,"d":"0.05"},{"v":1.0909879806151757,"d":"1.09"},10,2,0,0.015,405.15,6,6,null,7.7,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-4.28,"d":"-4.280"},{"v":-3.42,"d":"-3.420"},-3.879,0,"FCH"]
[17075,405.21514,"C22H31NO6","Icacine",null,4,null,null,"KEGG",null,null,"C08690",{"$nulls":3},"64999-57-1",null,null,"VSTATNJCZCHFTM-QVPHZILJSA-N","CN(C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)C3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C",1.12,-2.38,{"v":0.4426883662378727,"d":"0.44"},{"v":0.003965285619152197,"d":"0.00"},1,0,0,{"v":2E-3,"d":"0.002"},405.22,1,6,null,8.9,{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.6,"d":"-4.60"},{"v":-6.5,"d":"-6.50"},null,{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-2.05,"d":"-2.050"},{"v":-0.43,"d":"-0.430"},0.848,0]
[17108,406.15222,"C15H26N4O7S","Ala-Val-Asp-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-5.24,-5.64,{"v":0.11181576977811687,"d":"0.11"},{"v":2.07358272798388,"d":"2.07"},11,0,0,0.017,406.15,7,8,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.9,"d":"3.90"},{"v":10.1,"d":"10.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},null,null,{"v":-8.29,"d":"-8.290"},{"v":-9.31,"d":"-9.310"},-9.023,0,"AVDC"]
[17173,406.21441,"C26H30O4","[Fv] Adunctin D",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120508",{"$nulls":5},"NVHLTNASIPVGQS-NIYFSFCBSA-N",{"$nulls":30},0]
[17200,406.27192,"C24H38O5","[ST hydroxy,ox] 3alpha,7alpha-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010180",{"$nulls":5},"MIHNUBCEFJLAGN-JMMGXLQXSA-N",{"$nulls":30},0]
[17240,406.41747,"C28H54O","19-octacosenal",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8464",{"$nulls":3},"OQRCYPXTYUJJMF-MDZDMXLPSA-N","CCCCCCCCC=CCCCCCCCCCCCCCCCCCC=O",9.7,11.07,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},25,0,0,{"v":0,"d":"0.000"},406.42,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":11.07,"d":"11.070"},{"v":11.07,"d":"11.070"},11.071,0]
[17300,408.15011,"C15H28N4O5S2","Met-Met-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-5.4,-4.78,{"v":0.11181576987821687,"d":"0.11"},{"v":0.9999988647432118,"d":"1.00"},14,0,0,0.012,408.15,5,6,null,8.1,{"v":-1,"d":"-1.00"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-5.38,"d":"-5.380"},{"v":-5.33,"d":"-5.330"},-5.068,0,"MMQ"]
[17307,408.1645,"C18H24N4O7","Phe-Asp-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-5.5,-5.19,{"v":0.047726721134203925,"d":"0.05"},{"v":1.9999939694133195,"d":"2.00"},12,1,0,0.015,408.16,6,8,null,7.7,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-6.85,"d":"-6.850"},{"v":-8.3,"d":"-8.300"},-8.803,0,"FDQ"]
[17372,408.23727,"C20H32N4O5","Lys-Val-Tyr",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",-4.45,-5.89,{"v":1.0640890487443122,"d":"1.06"},{"v":1.2847456572908085,"d":"1.28"},12,1,0,0.015,408.24,6,7,null,10.3,{"v":8.1,"d":"8.10"},{"v":-3.4,"d":"-3.40"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":15.1,"d":"15.10"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-6.47,"d":"-6.470"},{"v":-5.99,"d":"-5.990"},-4.449,0,"KVY"]
[17421,408.28757,"C24H40O5","[ST Trihydrox] 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010095",{"$nulls":5},"BHQCQFFYRZLCQQ-HZYSRDACSA-N",{"$nulls":30},0]
[17439,408.28757,"C24H40O5","[ST Trihydrox] 3alpha,7beta,21chi-Trihydroxy-5beta-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010248",{"$nulls":5},"TWCXLQXSLBRURL-ASYSNUCISA-N",{"$nulls":30},0]
[17480,409.12673,"C13H23N5O8S","Asn-Cys-Ser-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.47,-9.06,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0909168563265623,"d":"1.09"},12,0,0,0.022,409.13,9,9,null,7,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.49,"d":"-9.490"},{"v":-9.28,"d":"-9.280"},-9.256,0,"NCSS"]
[17506,410.0274,"C20H10O10","3,8'-biflaviolin",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-10681",{"$nulls":3},"OOELZGXRYRWDSC-UHFFFAOYSA-L","OC1=CC2=C(C(O)=C1)C(=O)C(=C(O)C2=O)C1=C(O)C=C(O)C2=C1C(=O)C(O)=CC2=O",0.31,1.73,{"v":2.134832818335579e-14,"d":"0.00"},{"v":3.503767447394552,"d":"3.50"},1,2,0,0.015,410.03,6,10,null,-5,{"v":-5.5,"d":"-5.50"},{"v":-5.5,"d":"-5.50"},{"v":-5.6,"d":"-5.60"},{"v":-5.6,"d":"-5.60"},null,{"v":5.7,"d":"5.70"},{"v":6.6,"d":"6.60"},{"v":8.5,"d":"8.50"},{"v":9,"d":"9.00"},{"v":9.6,"d":"9.60"},{"v":10.3,"d":"10.30"},{"v":16.9,"d":"16.90"},null,{"v":1.52,"d":"1.520"},{"v":-0.67,"d":"-0.670"},-3.187,0]
[17571,410.26684,"C23H38O6","[FA methyl,hydroxy(2:0)] methyl 9S,15S-dihydroxy-11R-acetoxy-5Z,13E-prostadienoate",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010097",{"$nulls":5},"ZGDWNZMBIMUYME-YNRDDPJXSA-N",{"$nulls":30},0]
[17605,410.41238,"C27H54O2","[FA methyl(26:0)] (+)-24-methyl-hexacosanoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020025",{"$nulls":5},"QKVYEHVFHQOMSA-UHFFFAOYSA-N",{"$nulls":30},0]
[17638,411.2594,"C18H33N7O4","Lys-Lys-His",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-6.66,-12.83,{"v":1.9724988791515448,"d":"1.97"},{"v":1.0000778293630783,"d":"1.00"},15,1,0,0.017,411.26,7,8,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"v":6.5,"d":"6.50"},null,null,{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-12.95,"d":"-12.950"},{"v":-10.39,"d":"-10.390"},{"v":-8,"d":"-8.000"},0,"KKH"]
[17701,412.29775,"C27H40O3","[ST (3:0/3:0/3:0)] (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020113",{"$nulls":5},"BUDPDEVHCQIFNU-NKMMMXOESA-N",{"$nulls":30},0]
[17745,412.37052,"C29H48O","4,4-dimethyl-5-&alpha;-cholesta-8,14-dien-3-&beta;-ol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8609",{"$nulls":4},"CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3",7.17,7.41,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},5,0,0,{"v":2E-3,"d":"0.002"},412.37,1,1,null,-0.8,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":7.41,"d":"7.410"},{"v":7.41,"d":"7.410"},7.407,0,{"$nulls":8},"Humancyc"]
[17770,413.26382,"C19H35N5O5","Ile-Lys-Gly-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.1,-7.76,{"v":1.0774559455008654,"d":"1.08"},{"v":0.999999579893159,"d":"1.00"},12,0,0,0.012,413.26,5,7,null,10.2,{"v":8.2,"d":"8.20"},{"v":-3.4,"d":"-3.40"},{"v":-4.6,"d":"-4.60"},null,null,{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-9.03,"d":"-9.030"},{"v":-8.18,"d":"-8.180"},-6.101,0,"IKGP"]
[17826,414.22537,"C21H34O8","[FA methyl(20:2)] methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040061",{"$nulls":5},"OBEKWAFMLDTVLC-MFDVASPDSA-N",{"$nulls":30},0]
[17837,414.28422,"C20H38N4O5","Ile-Leu-Leu-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(NCC(O)=O)=O)=O)=O",-3.41,-2.19,{"v":0.13680688860402926,"d":"0.14"},{"v":0.9999981019418259,"d":"1.00"},13,0,0,0.012,414.28,5,6,null,8.2,{"v":-3.1,"d":"-3.10"},{"v":-4.6,"d":"-4.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-3.33,"d":"-3.330"},{"v":-3.12,"d":"-3.120"},-2.505,0,"ILLG"]
[17902,415.06605,"C19H17N3O4S2","Cephaloridine",{"$nulls":3},"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C11754",null,null,"CPD-9228","50-59-9",3537,null,"CZTQZXZIADLWOZ-CRAIPNDOSA-N","[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12",-3.09,-3.39,{"v":1.0000000000005012,"d":"1.00"},{"v":2.000058120884892,"d":"2.00"},6,2,0,{"v":2E-3,"d":"0.002"},415.07,1,4,1,-3.3,{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":19.5,"d":"19.50"},{"$nulls":4},{"v":-3.77,"d":"-3.770"},{"v":-3.78,"d":"-3.780"},-3.778,0,null,"Cefaloridine"]
[17947,415.32977,"C23H45NO5","3-Hydroxyhexadecanoylcarnitine",null,4,null,null,"HMDB",{"$nulls":4},"HMDB13336",{"$nulls":5},"CCCCCCCCCCCCCC(O)CC(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C",1.13,1.31,{"v":1.000000000001585,"d":"1.00"},{"v":0.9999895185946092,"d":"1.00"},20,0,0,0.0024,415.61,1,4,1,-2.8,-7.21,{"$nulls":4},4.06,15,{"$nulls":6},1.654,1.665,1.665,0]
[17969,416.1478,"C15H24N6O6S","Cys-Thr-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.92,-8.4,{"v":0.0625032522860278,"d":"0.06"},{"v":1.0909930085927546,"d":"1.09"},11,1,0,0.019,416.15,8,8,null,7.8,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.82,"d":"-7.820"},{"v":-6.9,"d":"-6.900"},-7.285,0,"CTGH"]
[18006,416.2271,"C18H32N4O7","Asp-Ile-Gly-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H]([C@@H](C)CC)C(NCC(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-3.93,-3.76,{"v":0.14517082246824056,"d":"0.15"},{"v":1.99999205950702,"d":"2.00"},13,0,0,0.014,416.23,6,8,null,8.23,{"$nulls":5},{"v":3.3,"d":"3.30"},3.98,14.59,{"v":15.1,"d":"15.10"},15.62,{"$nulls":3},-5.16,-6.56,-7.332,0,"DIGI"]
[18036,416.32905,"C27H44O3","[ST (3:0)] (5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",null,4,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Secosteroids",null,"C12919","LMST03020257",null,null,"57333-96-7",null,null,"BJYLYJCXYAMOFT-SEZLTJOTSA-N","CC(C)[C@@H](O)CC[C@@H](C)C1CC[C@@H]2[C@]1(C)CCC\\C2=C/C=C1\\C[C@@H](O)C[C@H](O)C1=C",4.51,4.51,{"v":8.201771665857624e-11,"d":"0.00"},{"v":4.4824013284241155E-6,"d":"0.00"},6,0,0,0.007,416.33,3,3,null,-1.1,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"v":18.8,"d":"18.80"},{"$nulls":5},{"v":4.51,"d":"4.510"},{"v":4.51,"d":"4.510"},4.513,0,null,"1-alpha,24(R)-Dihydroxyvitamin D3_Tacalcitol"]
[18101,417.16483,"C19H23N5O6","Phe-Asp-His",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-6.48,-5.58,{"v":0.050879030217464136,"d":"0.05"},{"v":2.000074428467766,"d":"2.00"},11,2,0,0.014,417.16,6,8,null,7.7,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-6.64,"d":"-6.640"},{"v":-7.28,"d":"-7.280"},-8.004,0,"FDH"]
[18131,417.22235,"C17H31N5O7","Ile-Thr-Ala-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-7.82,-6.45,{"v":0.13680688860446874,"d":"0.14"},{"v":1.0000087931183819,"d":"1.00"},12,0,0,0.017,417.22,7,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.77,"d":"-7.770"},{"v":-7.25,"d":"-7.250"},-6.527,0,"ITAN"]
[18168,418.12638,"C21H22O9","[Fv] Naringenin 5-O-rhamnoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140239",{"$nulls":5},"OVWZFLKQVPSRDZ-NMHUYQPFSA-N",{"$nulls":30},0]
[18227,418.23554,"C24H34O6","21-Acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione",null,4,null,null,"KEGG",null,null,"C15275",{"$nulls":6},"ZWEFPCOQVDIOJD-LFYFAGGJSA-N","C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CCC(=O)C=C12",2,2,{"v":1.7560742777090582E-12,"d":"0.00"},{"v":2.5302673172678095E-4,"d":"0.00"},4,0,0,0.005,418.24,2,5,null,-2.8,{"v":-3.8,"d":"-3.80"},{"v":-4.9,"d":"-4.90"},{"v":-7,"d":"-7.00"},{"v":-8.6,"d":"-8.60"},null,{"v":12.6,"d":"12.60"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"v":19.3,"d":"19.30"},{"$nulls":4},{"v":2,"d":"2.000"},{"v":2,"d":"2.000"},2.003,0,null,"17-Hydroxy-6alpha-methylcorticosterone 21-acetate"]
[18235,418.24275,"C18H34N4O7","Leu-Leu-Ser-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.59,-5.28,{"v":0.1118157697809607,"d":"0.11"},{"v":1.000006658662666,"d":"1.00"},13,0,0,0.017,418.24,7,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.54,"d":"-6.540"},{"v":-6.02,"d":"-6.020"},-5.356,0,"LLSS"]
[18300,418.38108,"C28H50O2","6-Deoxocathasterone",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Brassinosteroid biosynthesis","map00905+C15798","C15798",null,null,"CPD-712",{"$nulls":3},"ZHZKWZJLUNXOSN-XMGFXUDASA-N","CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O",{"v":6.5,"d":"6.50"},{"v":6.5,"d":"6.50"},{"v":2.8738582108912826E-10,"d":"0.00"},{"v":5.199631806770794e-10,"d":"0.00"},5,0,0,0.005,418.3810808,2,2,null,-0.600115025,-1.440527914,{"$nulls":4},18.29639632,19.83565,{"$nulls":6},6.497,6.497,6.497,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[18311,419.14747,"C15H25N5O7S","Asn-Cys-Pro-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.03,-7.67,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0909120149492462,"d":"1.09"},10,0,0,0.017,419.15,7,8,null,7,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},null,null,{"v":-8.05,"d":"-8.050"},{"v":-7.94,"d":"-7.940"},-7.935,0,"NCPS"]
[18367,420.11286,"C14H20N4O11","Asp-Asp-Asp-Gly",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(O)=O)=O)=O)=O",-7.78,-8.21,{"v":0.1368068886032098,"d":"0.14"},{"v":3.999991783435418,"d":"4.00"},13,0,0,0.019,420.11,8,12,null,8.2,{"$nulls":5},{"v":2.7,"d":"2.70"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},null,{"v":-13.13,"d":"-13.130"},{"v":-17.23,"d":"-17.230"},-18.332,0,"DDDG"]
[18407,420.1791,"C15H28N6O6S","Met-Asp-Arg",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-7.4,-7.71,{"v":1.1068288910424289,"d":"1.11"},{"v":1.999993707844055,"d":"2.00"},14,0,0,0.017,420.18,7,10,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-7.41,"d":"-7.410"},{"v":-7.46,"d":"-7.460"},{"v":-8.01,"d":"-8.010"},0,"MDR"]
[18434,420.22201,"C17H32N4O8","Ile-Thr-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.09,-6.72,{"v":0.13680688860572768,"d":"0.14"},{"v":1.0000138218439378,"d":"1.00"},12,0,0,0.019,420.22,8,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-8.04,"d":"-8.040"},{"v":-7.49,"d":"-7.490"},-6.756,0,"ITTS"]
[18499,421.22531,"C26H31NO4","Militarinone D",null,4,null,null,"KEGG",null,null,"C12332",{"$nulls":6},"GBZJQQUISHXMFL-YNFQZBBQSA-N","CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(=O)C1=C(O)NC=C(C1=O)c1ccc(O)cc1",6.48,6.48,{"v":1.2589274500199902E-9,"d":"0.00"},{"v":1.6243741533487674,"d":"1.62"},9,2,0,0.007,421.23,3,5,null,0.1,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-7.4,"d":"-7.40"},null,null,{"v":7.1,"d":"7.10"},{"v":9,"d":"9.00"},{"v":9.8,"d":"9.80"},{"$nulls":5},{"v":6.47,"d":"6.470"},{"v":6.04,"d":"6.040"},4.777,0]
[18532,422.14243,"C17H26O12","10-Hydroxymorroniside",{"$nulls":4},"KEGG",null,null,"C11660",{"$nulls":6},"LFIATFJGPFQPKL-YSPGLLNDSA-N","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2[C@H](CO)OC(O)C[C@H]12",-3.03,-3.03,{"v":2.5766074158251445E-12,"d":"0.00"},{"v":1.3091785227792574E-3,"d":"0.00"},6,0,0,0.014,422.14,6,11,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":12,"d":"12.00"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},null,null,{"v":-3.03,"d":"-3.030"},{"v":-3.03,"d":"-3.030"},-3.026,0]
[18566,422.17294,"C25H26O6","[Fv] Sanggenon I",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140514",{"$nulls":5},"BVVVHQJFODXUQX-UHFFFAOYSA-N",{"$nulls":30},0]
[18631,422.30322,"C25H42O5","[PR] 19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104150003",{"$nulls":5},"FNQCDBBIWXCSFD-VURRPJPOSA-N",{"$nulls":30},0]
[18657,423.1754,"C18H25N5O7","Ala-Asn-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(N)=O)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.52,-6.28,{"v":0.11181576977811787,"d":"0.11"},{"v":1.2402567601935832,"d":"1.24"},11,1,0,0.017,423.18,7,8,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-7.47,"d":"-7.470"},{"v":-7.05,"d":"-7.050"},-6.547,0,"ANGY"]
[18698,424.15941,"C18H24N4O8","Glu-Gly-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(NCC(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.73,-5.51,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402479070349615,"d":"2.24"},12,1,0,0.017,424.16,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.01,"d":"-7.010"},{"v":-8.31,"d":"-8.310"},-9.152,0,"EGGY"]
[18753,424.1958,"C19H28N4O7","Asp-Pro-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.93,-4.98,{"v":0.13680688860364773,"d":"0.14"},{"v":1.9999937292289556,"d":"2.00"},6,0,0,0.007,424.2,3,8,null,8.2,{"v":-3.4,"d":"-3.40"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"$nulls":6},{"v":-6.51,"d":"-6.510"},{"v":-7.87,"d":"-7.870"},-8.618,0,"DPPP"]
[18765,424.22497,"C26H32O5","[Fv] Helihumulone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120592",{"$nulls":5},"IRPIRROHIISGKY-UHFFFAOYSA-N",{"$nulls":30},0]
[18830,425.22743,"C19H31N5O6","Asn-Val-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.84,-5.49,{"v":0.009900990102610096,"d":"0.01"},{"v":0.9999991730105486,"d":"1.00"},8,0,0,0.009,425.23,4,7,null,7,{"v":-2.5,"d":"-2.50"},{"v":-3.4,"d":"-3.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":3.4,"d":"3.40"},{"v":14.8,"d":"14.80"},{"v":16,"d":"16.00"},{"$nulls":5},{"v":-5.86,"d":"-5.860"},{"v":-5.77,"d":"-5.770"},-5.735,0,"NVPP"]
[18837,425.25424,"C19H40NO7P","[PC (11:0)] 1-undecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050007",{"$nulls":3},580910,null,"OZRAIUXQMKVTIQ-GOSISDBHSA-N",{"$nulls":30},0]
[18897,426.26175,"C23H38O7","[FA hydroxy(2:0)] 9S,11R-epidioxy-15S-hydroxy-5Z,13E-prostadienoic acid 2-glyceryl ester",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010189",{"$nulls":5},"XWDRGTGPJCBPGC-PKBBWAGBSA-N",{"$nulls":30},0]
[18933,426.38617,"C30H50O","[PR] (-)-7-Fernen-3beta-ol",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0106200002",{"$nulls":5},"VLRMAVHXJLVDCY-ZTZXPCIISA-N",{"$nulls":30},0]
[18988,428.01344,"C10H14N4O11P2","dXDP",{"$nulls":4},"KEGG",null,null,"C01347",{"$nulls":6},"ALCPNMZQIUFCEL-KVQBGUIXSA-N","O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1NC(=O)NC2=O",-1.45,-3.59,{"v":1.3240164085412657E-11,"d":"0.00"},{"v":3.5348559274660216,"d":"3.53"},6,2,2,0.014,428.01,6,10,null,-1.9,{"v":-3.2,"d":"-3.20"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":3.2,"d":"3.20"},{"v":7.4,"d":"7.40"},{"v":9,"d":"9.00"},{"v":10.2,"d":"10.20"},{"v":14,"d":"14.00"},null,null,{"v":-5.87,"d":"-5.870"},{"v":-6.51,"d":"-6.510"},-8.039,0]
[19028,428.23833,"C18H32N6O6","Gln-Lys-Gly-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-8.56,-10.24,{"v":1.014236613114806,"d":"1.01"},{"v":1.0000007568494718,"d":"1.00"},13,0,0,0.014,428.24,6,8,null,10.2,{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-11.32,"d":"-11.320"},{"v":-10.44,"d":"-10.440"},-8.563,0,"QKGP"]
[19057,428.32905,"C28H44O3","[ST (4:0)] (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03010038",{"$nulls":5},"FIEIGNNJOJBZPX-BGDBOJASSA-N",{"$nulls":30},0]
[19095,428.40182,"C30H52O","[PR] 22-Hopanol",null,4,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Hopanoids",null,"C06309","LMPR04000002",null,"HOPAN-22-OL","1721-59-1",4649,41546,"PNJBOAVCVAVRGR-UDCAXGDQSA-N","CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C",7.63,7.63,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":3.162277660068379e-11,"d":"0.00"},1,0,0,{"v":2E-3,"d":"0.002"},428.4,1,1,null,-0.8,{"$nulls":5},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":7.63,"d":"7.630"},{"v":7.63,"d":"7.630"},7.633,0,null,"Diplopterol_22-Hopanol_Hopan-22-ol",null,"TBR",{"$nulls":4},"hsa","dme"]
[19153,430.06547,"C11H20N4O10P2","CMP-2-aminoethylphosphonate",null,null,"Central","Amino Acid Metabolism","KEGG","Aminophosphonate metabolism","map00440+C05673","C05673",{"$nulls":6},"FBADRUOBFLBKJQ-PEBGCTIMSA-N","NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O",-4.46,-3.9,{"v":0.38686318615679194,"d":"0.39"},{"v":2.0002610854530207,"d":"2.00"},8,1,1,0.014,430.07,6,11,null,8.8,{"v":0.8,"d":"0.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},null,{"v":-0.7,"d":"-0.70"},{"v":1.6,"d":"1.60"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":-3.89,"d":"-3.890"},{"v":-3.91,"d":"-3.910"},-4.332,0,null,"CMPciliatine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[19186,430.2176,"C17H30N6O7","Ile-Ala-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-8.52,-7.18,{"v":0.1368068886032098,"d":"0.14"},{"v":1.0000056745567019,"d":"1.00"},13,0,0,0.016,430.22,7,8,null,8.2,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-8.46,"d":"-8.460"},{"v":-8.04,"d":"-8.040"},-7.345,0,"IANN"]
[19227,430.30831,"C27H42O4","[ST hydroxy,ox] 3beta-hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010120",{"$nulls":5},"HWTUUAJZGNFIHU-NJZNNBEASA-N",{"$nulls":30},0]
[19278,430.3447,"C28H46O3","[ST methyl(3:0)] (5Z,7E)-(1S,3R,24R)-24-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020367",{"$nulls":5},"LLPKQBJHBHLEIV-VOTAATGLSA-N",{"$nulls":30},0]
[19294,430.38108,"C29H50O2","4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol",null,4,null,null,"KEGG_Metacyc",null,null,"C04814",null,null,"CPD-5847",null,1950,null,"DWEXIFLNCXYYAA-IIEBKBIYSA-N","CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C",6.58,6.58,{"v":2.584893192457599e-12,"d":"0.00"},{"v":3.6634546426387562E-6,"d":"0.00"},6,0,0,0.005,430.38,2,2,null,-2.8,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":6.58,"d":"6.580"},{"v":6.58,"d":"6.580"},6.575,0]
[19359,431.238,"C18H33N5O7","Ile-Val-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.4,-6.02,{"v":0.13680688860446874,"d":"0.14"},{"v":1.0000063199595877,"d":"1.00"},13,0,0,0.016,431.24,7,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-7.35,"d":"-7.350"},{"v":-6.79,"d":"-6.790"},-6.056,0,"IVNS"]
[19362,431.24923,"C17H33N7O6","Arg-Leu-Gly-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.32,-9.47,{"v":1.0543640643683385,"d":"1.05"},{"v":1.0000007240738658,"d":"1.00"},14,0,0,0.019,431.25,8,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-10.48,"d":"-10.480"},{"v":-9.9,"d":"-9.900"},-9.111,0,"RLGS"]
[19426,432.19686,"C16H28N6O8","Asn-Val-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.13,-8.69,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0000082564234012,"d":"1.00"},13,0,0,0.019,432.2,8,9,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-9.14,"d":"-9.140"},{"v":-8.86,"d":"-8.860"},-8.778,0,"NVNS"]
[19458,432.24064,"C19H36N4O5S","Ile-Val-Val-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-3.68,-2.39,{"v":0.13680688860384077,"d":"0.14"},{"v":1.0735871272351343,"d":"1.07"},12,0,0,0.014,432.24,6,6,null,8.2,{"v":-3.2,"d":"-3.20"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10.1,"d":"10.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-3.61,"d":"-3.610"},{"v":-3.29,"d":"-3.290"},-2.657,0,"IVVC"]
[19517,432.43312,"C30H56O","21,24-triacontadienal",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7890",{"$nulls":3},"XWAKUGQONMFUJB-AVQMFFATSA-N","CCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCC=O",10.23,11.6,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},26,0,0,{"v":0,"d":"0.000"},432.43,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":11.6,"d":"11.600"},{"v":11.6,"d":"11.600"},11.598,0]
[19558,433.21726,"C17H31N5O8","Asn-Thr-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-7.65,-7.3,{"v":0.009900990101527752,"d":"0.01"},{"v":1.000012935891394,"d":"1.00"},12,0,0,0.018,433.22,8,9,null,7,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.67,"d":"-7.670"},{"v":-7.58,"d":"-7.580"},-7.541,0,"NTTV"]
[19583,434.02494,"C12H20NO10S3","Glucoraphenin",{"$nulls":4},"KEGG",null,null,"C08420",{"$nulls":3},"28463-24-3",5416,null,"ZFLXCZJBYSPSKU-HFUPMICZSA-N","CS(=O)\\C=C\\CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O",-4.72,-5.23,{"v":3.186784807914837e-10,"d":"0.00"},{"v":2.0004520215510126,"d":"2.00"},9,0,0,0.009,434.02,4,10,null,-0.5,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":1,"d":"1.00"},{"v":-3.8,"d":"-3.80"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-5.23,"d":"-5.230"},{"v":-5.23,"d":"-5.230"},-5.232,0]
[19625,434.15768,"C22H26O9","[Fv methoxy(7:0/9:1)] 5,6,7,8,3',4',5'-Heptamethoxyflavanone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140688",{"$nulls":5},"CILDMLWCNDIKLD-UHFFFAOYSA-N",{"$nulls":30},0]
[19679,434.23046,"C24H34O7","Phorbol 13-butanoate",null,4,null,null,"KEGG_Metacyc",null,null,"C03019",null,null,"PHORBOL-13-BUTANOATE",null,8119,null,"FZXHDWWEDNRATG-JUDMOCROSA-N","CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C",0.81,0.81,{"v":3.021449260324661E-12,"d":"0.00"},{"v":3.5469006484363264E-4,"d":"0.00"},5,0,0,0.009,434.23,4,6,null,-2.7,{"v":-3.3,"d":"-3.30"},{"v":-3.4,"d":"-3.40"},{"v":-3.9,"d":"-3.90"},{"v":-6,"d":"-6.00"},null,{"v":12.5,"d":"12.50"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.805,0]
[19716,434.33961,"C27H46O4","[ST hydroxy,methyl(3:0)] (7E)-(1R,2S,3R,20S)-2-hydroxymethyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020560",{"$nulls":5},"HLHLJFDURNATDT-JNMQUVJDSA-N",{"$nulls":30},0]
[19757,435.14238,"C15H25N5O8S","Glu-Ala-Asn-Cys",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-7.3,-7.1,{"v":0.11181576977811687,"d":"0.11"},{"v":2.0735807932026753,"d":"2.07"},13,0,0,0.018,435.14,8,9,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":10.1,"d":"10.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-8.54,"d":"-8.540"},{"v":-9.9,"d":"-9.900"},-10.683,0,"EANC"]
[19804,436.13695,"C21H24O10","[Fv] Phloridzin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120517",{"$nulls":3},168921,null,"IOUVKUPGCMBWBT-UHFFFAOYSA-N",{"$nulls":30},0]
[19808,436.13695,"C21H24O10","[Fv] Pterosupin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120581",{"$nulls":5},"PXLWOFBAEVGBOA-UHFFFAOYSA-N",{"$nulls":30},0]
[19859,436.23218,"C21H32N4O6","Ile-Ala-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.18,-2.87,{"v":0.13680688860336931,"d":"0.14"},{"v":1.2402538302015138,"d":"1.24"},11,1,0,0.014,436.23,6,7,null,8.2,{"v":-3.8,"d":"-3.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-4.1,"d":"-4.100"},{"v":-3.77,"d":"-3.770"},-3.211,0,"IAAY"]
[19915,437.15803,"C15H27N5O8S","Cys-Thr-Gln-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.41,-8.5,{"v":0.059350943104026506,"d":"0.06"},{"v":1.0909179045866004,"d":"1.09"},13,0,0,0.021,437.16,9,9,null,7.8,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":10,"d":"10.00"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.51,"d":"-9.510"},{"v":-8.97,"d":"-8.970"},-8.575,0,"CTQS"]
[19956,438.15731,"C19H26N4O6S","Cys-Gly-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(NCC(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.39,-4.45,{"v":0.05935094310286858,"d":"0.06"},{"v":1.3583342761859456,"d":"1.36"},9,1,0,0.014,438.16,6,7,null,7.8,{"v":-4,"d":"-4.00"},{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-5.38,"d":"-5.380"},{"v":-5.02,"d":"-5.020"},-4.796,0,"CGPY"]
[19984,438.20424,"C26H30O6","[Fv] Antiarone D",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120273",{"$nulls":5},"AWQHQBODZIONFW-XYOKQWHBSA-N",{"$nulls":30},0]
[20007,438.21145,"C20H30N4O7","Thr-Val-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.42,-4.62,{"v":0.03828650388351463,"d":"0.04"},{"v":1.2402587448755362,"d":"1.24"},11,1,0,0.016,438.21,7,8,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-5.49,"d":"-5.490"},{"v":-5.02,"d":"-5.020"},-4.809,0,"TVGY"]
[20048,439.21793,"C18H29N7O6","Ile-Asn-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(N)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.83,-7.85,{"v":0.13995919778647004,"d":"0.14"},{"v":1.000083397831069,"d":"1.00"},13,1,0,0.016,439.22,7,8,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.76,"d":"-7.760"},{"v":-6.76,"d":"-6.760"},-6.814,0,"INGH"]
[20109,440.1835,"C25H28O7","[Fv] Exiguaflavanone C",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140482",{"$nulls":5},"WTIQDOKIDGQYSN-YNNZGITBSA-N",{"$nulls":30},0]
[20155,440.36543,"C30H48O2","4-4-dimethyl-14alpha-formyl-5alpha-cholesta-8-24-dien-3beta-ol",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01421","CPD-4573",null,null,6233,"PGGIMLIQOHYFIS-DHVLVQQASA-N","C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3",6.74,6.74,{"v":1.5848938231672666E-10,"d":"0.00"},{"v":3.5118864314364765E-11,"d":"0.00"},5,0,0,{"v":2E-3,"d":"0.002"},440.37,1,2,null,-0.8,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":19.6,"d":"19.60"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":6.74,"d":"6.740"},{"v":6.74,"d":"6.740"},{"v":6.74,"d":"6.740"},0,{"$nulls":3},"Trypanocyc",{"$nulls":4},"Humancyc"]
[20205,442.16998,"C18H26N4O9","Asp-Asp-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.79,-5.94,{"v":0.1368068886032098,"d":"0.14"},{"v":2.999987834350598,"d":"3.00"},9,0,0,0.011,442.17,5,10,null,8.2,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":14.7,"d":"14.70"},{"v":17.9,"d":"17.90"},{"$nulls":3},{"v":-9.04,"d":"-9.040"},{"v":-12.03,"d":"-12.030"},-13.049,0,"DDPP"]
[20246,442.3447,"C29H46O3","[ST (3:0)] (5Z,7E)-(3S)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatrien-3-ol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020404",{"$nulls":5},"GKWGCITYEOHSED-HKCRWRSOSA-N",{"$nulls":30},0]
[20287,443.21285,"C17H29N7O7","Arg-Asp-Gly-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-9.55,-9.72,{"v":1.0543640643670795,"d":"1.05"},{"v":1.9999960621709492,"d":"2.00"},12,0,0,0.016,443.21,7,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-9.55,"d":"-9.550"},{"v":-9.69,"d":"-9.690"},-10.744,0,"RDGP"]
[20289,443.22024,"C19H33N5O5S","Cys-Lys-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.52,-8.13,{"v":1.0210644392210642,"d":"1.02"},{"v":1.1368051710506917,"d":"1.14"},10,0,0,0.011,443.22,5,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-3.3,"d":"-3.30"},{"v":-4.3,"d":"-4.30"},{"v":-9.6,"d":"-9.60"},null,{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":15.1,"d":"15.10"},{"$nulls":5},{"v":-9,"d":"-9.000"},{"v":-7.95,"d":"-7.950"},-6.523,0,"CKPP"]
[20338,444.19686,"C17H28N6O8","Asn-Gln-Pro-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.26,-8.89,{"v":9.900990200268826E-3,"d":"0.01"},{"v":1.0000038718008575,"d":"1.00"},12,0,0,0.016,444.2,7,9,null,7,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-9.28,"d":"-9.280"},{"v":-9.15,"d":"-9.150"},-9.103,0,"NQPS"]
[20385,444.28757,"C27H40O5","1-25-DihydroxyvitaminD3-26-23-lactone",null,4,null,null,"HMDB",{"$nulls":4},"HMDB00969",{"$nulls":4},"WMYIVSWWSRCZFA-NLHUOOJMSA-N","C[C@H](C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C",2.98,2.98,{"v":2.7108255443540552E-12,"d":"0.00"},{"v":3.2061004046872259E-4,"d":"0.00"},4,0,0,0.007,444.29,3,4,null,-2.8,{"v":-3,"d":"-3.00"},{"v":-3.9,"d":"-3.90"},{"v":-7.4,"d":"-7.40"},null,null,{"v":12.5,"d":"12.50"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":2.98,"d":"2.980"},{"v":2.98,"d":"2.980"},2.981,0]
[20445,445.2285,"C17H31N7O7","Glu-Ala-Ala-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.88,-8.4,{"v":1.1068288910424289,"d":"1.11"},{"v":1.9999916682963077,"d":"2.00"},14,0,0,0.018,445.23,8,11,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-7.89,"d":"-7.890"},{"v":-7.95,"d":"-7.950"},-8.642,0,"EAAR"]
[20486,446.08492,"C21H18O11","Baicalin",null,4,null,null,"KEGG",null,null,"C10025",{"$nulls":3},"21967-41-9",2981,null,"IKIIZLYTISPENI-ZFORQUDYSA-N","O[C@H]1[C@H](Oc2cc3OC(=CC(=O)c3c(O)c2O)c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O",0.76,-0.18,{"v":5.156227888171634e-13,"d":"0.00"},{"v":1.3348952160418852,"d":"1.33"},4,3,0,0.013,446.08,6,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},null,{"v":2.6,"d":"2.60"},{"v":9.3,"d":"9.30"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.4,"d":"13.40"},{"v":14.7,"d":"14.70"},{"v":16.3,"d":"16.30"},{"v":19.8,"d":"19.80"},{"v":-2.04,"d":"-2.040"},{"v":-2.75,"d":"-2.750"},-2.948,0,null,"Baicalein 7-O-glucuronide"]
[20510,446.18352,"C18H30N4O7S","Ile-Asp-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.84,-4.52,{"v":0.1368068886032098,"d":"0.14"},{"v":2.0908968180411263,"d":"2.09"},11,0,0,0.013,446.18,6,8,null,8.2,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-6.21,"d":"-6.210"},{"v":-7.62,"d":"-7.620"},-8.152,0,"IDCP"]
[20537,446.21653,"C22H30N4O6","Glu-Ile-Trp",null,{"v":10,"d":"10.00"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O",-1.97,-1.89,{"v":0.12377068106913049,"d":"0.12"},{"v":1.9999832637530186,"d":"2.00"},12,2,0,0.013,446.22,6,7,null,8.15,-3.71,{"$nulls":4},3.56,4.17,14.85,15.65,16.31,{"$nulls":3},-3.09,-4.72,-5.618,0,"EIW"]
[20606,446.33961,"C28H46O4","[ST methyl(4:0/4:0/4:0)] (5Z,7E)-(1S,3R,23R)-23-methyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,23,25-tetrol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020389",{"$nulls":5},"IURVMXSCXUBNCV-JRKPWWIESA-N",{"$nulls":30},0]
[20644,447.21178,"C21H29N5O6","Ala-Phe-Asn-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.33,-5.1,{"v":0.11181576978312874,"d":"0.11"},{"v":1.0000014429960564,"d":"1.00"},10,1,0,0.011,447.21,5,7,null,8.1,{"v":-2.3,"d":"-2.30"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"v":17.5,"d":"17.50"},{"$nulls":3},{"v":-6.27,"d":"-6.270"},{"v":-5.88,"d":"-5.880"},-5.284,0,"AFNP"]
[20685,448.10056,"C21H20O11","Carthamone",null,4,null,"Lipids: Polyketides","KEGG_Lipidmaps","Flavonoids",null,"C08598","LMPK12120410",null,null,"86579-00-2",null,null,"SBAFZBVZGFUKPK-MVAXXSNXSA-N","OC[C@H]1O[C@@H](OC2=C(C(=O)\\C=C\\c3ccc(O)cc3)C(O)=CC(=O)C2=O)[C@H](O)[C@H](O)[C@@H]1O",-0.34,-0.34,{"v":1.5905255917020817E-12,"d":"0.00"},{"v":0.8277671531241397,"d":"0.83"},6,1,0,0.013,448.1,6,11,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":8.6,"d":"8.60"},{"v":9.9,"d":"9.90"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},null,null,{"v":-0.34,"d":"-0.340"},{"v":-0.37,"d":"-0.370"},-0.915,0]
[20731,448.15539,"C15H24N6O10","Asn-Asn-Asp-Ser",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-10.13,-10.5,{"v":0.009900990100268826,"d":"0.01"},{"v":2.000005553808426,"d":"2.00"},14,0,0,{"v":0.02,"d":"0.020"},448.16,9,11,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},null,null,{"v":-12.59,"d":"-12.590"},{"v":-13.74,"d":"-13.740"},-13.831,0,"NNDS"]
[20736,448.17402,"C16H28N6O7S","Ala-Cys-Gln-Gln",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.05,-7.85,{"v":0.11181577002776183,"d":"0.11"},{"v":1.0909107351504246,"d":"1.09"},14,0,0,0.018,448.17,8,8,null,8.1,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-9,"d":"-9.000"},{"v":-8.63,"d":"-8.630"},-8.077,0,"ACQQ"]
[20777,448.21693,"C18H32N4O9","Glu-Thr-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-6.27,-6.07,{"v":0.11181576978063472,"d":"0.11"},{"v":2.0000016101031957,"d":"2.00"},13,0,0,0.018,448.22,8,10,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-7.53,"d":"-7.530"},{"v":-8.88,"d":"-8.880"},-9.622,0,"ETTV"]
[20815,448.31887,"C27H44O5","[ST hydroxy,ox] 7beta,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030049",{"$nulls":5},"IPDDUDDXZPWYCG-LKDFVFIKSA-N",{"$nulls":30},0]
[20868,449.21218,"C17H31N5O9","Asp-Lys-Thr-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.43,-9.81,{"v":1.0774559455004422,"d":"1.08"},{"v":2.000001281979941,"d":"2.00"},15,0,0,{"v":0.02,"d":"0.020"},449.21,9,11,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":14.3,"d":"14.30"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-9.43,"d":"-9.430"},{"v":-9.49,"d":"-9.490"},-10.291,0,"DKTS"]
[20911,450.11621,"C21H22O11","[Fv] Eriodictyol 3'-O-glucoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140364",{"$nulls":5},"KTDWFYOXQQWERW-SLOQVBGBSA-N",{"$nulls":30},0]
[20975,450.21462,"C21H31N6O3Cl","D-Phe-Pro-Arg-CH2Cl",null,4,null,null,"KEGG",null,null,"C02828",{"$nulls":6},"KWPACVJPAFGBEQ-BRWVUGGUSA-N","N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl",0.18,-5.22,{"v":1.0243834176917919,"d":"1.02"},{"v":2.6703694160792373E-6,"d":"0.00"},11,1,0,0.009,450.21,4,7,null,11.2,{"v":7.5,"d":"7.50"},{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},null,null,{"v":14.6,"d":"14.60"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-4.2,"d":"-4.200"},{"v":-2.57,"d":"-2.570"},-1.806,0]
[20976,450.21482,"C18H34N4O7S","Ile-Met-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.7,-5.34,{"v":0.13680688860572768,"d":"0.14"},{"v":1.0000076278607755,"d":"1.00"},14,0,0,0.016,450.21,7,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.63,"d":"-6.630"},{"v":-6.18,"d":"-6.180"},-5.473,0,"IMTS"]
[21036,451.19231,"C17H33N5O5S2","Ala-Lys-Met-Cys",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-6.43,-8.02,{"v":1.0735292658958622,"d":"1.07"},{"v":1.1368069731683943,"d":"1.14"},15,0,0,0.016,451.19,7,7,null,10.4,{"v":8.1,"d":"8.10"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-9.12,"d":"-9.120"},{"v":-8.05,"d":"-8.050"},-6.429,0,"AKMC"]
[21067,452.13186,"C21H24O11","[Fv hydroxy,trihydroxy(3:0/9:1)] 3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120529",{"$nulls":5},"VCPUQYKWJRESOC-UHFFFAOYSA-N",{"$nulls":30},0]
[21132,452.27472,"C21H36N6O5","Ile-Leu-Ala-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-3.56,-4.55,{"v":0.13995919778647004,"d":"0.14"},{"v":1.0000813473576369,"d":"1.00"},13,1,0,0.013,452.27,6,7,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-4.49,"d":"-4.490"},{"v":-3.49,"d":"-3.490"},-3.542,0,"ILAH"]
[21174,453.05615,"C19H17FN3O5ClS","Flucloxacillin",null,4,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11748",{"$nulls":3},"5250-39-5",5098,2704,"UIOFUWFRIANQPC-JKIFEVAISA-N","Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(F)cccc1Cl",2.44,2.25,{"v":1.266869488311148e-10,"d":"0.00"},{"v":2.0000400586112064,"d":"2.00"},3,2,0,0.004,453.06,2,5,null,-0.9,{"v":-3.1,"d":"-3.10"},{"v":-7.1,"d":"-7.10"},null,null,{"v":1,"d":"1.00"},{"v":3.7,"d":"3.70"},{"v":13.6,"d":"13.60"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":0.69,"d":"0.690"},{"v":-0.84,"d":"-0.840"},-1.077,0,null,"Floxacillin"]
[21199,453.24915,"C20H40NO8P","[PC (6:0/6:0)] 1-hexanoyl-2-hexanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011231",{"$nulls":3},358986,null,"DVZARZBAWHITHR-UHFFFAOYSA-N",{"$nulls":30},0]
[21257,454.19984,"C19H30N6O5S","Ala-Met-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.11,-6.19,{"v":0.11496807896153557,"d":"0.11"},{"v":1.0000799277013825,"d":"1.00"},11,1,0,0.011,454.2,5,7,null,8.1,{"v":6.5,"d":"6.50"},{"v":-3.8,"d":"-3.80"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-6.03,"d":"-6.030"},{"v":-5.05,"d":"-5.050"},-5.189,0,"AMPH"]
[21266,454.2176,"C19H30N6O7","His-Thr-Thr-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.61,-8.01,{"v":0.039543846396127846,"d":"0.04"},{"v":1.000109766068706,"d":"1.00"},10,1,0,0.015,454.22,7,9,null,7.6,{"v":6.1,"d":"6.10"},{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},null,null,{"v":3.3,"d":"3.30"},{"v":13,"d":"13.00"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},null,null,{"v":-8.24,"d":"-8.240"},{"v":-7.43,"d":"-7.430"},-7.151,0,"HTTP"]
[21312,455.19172,"C21H25N7O5","His-Trp-Gly-Gly",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(NCC(O)=O)=O)=O)=O",-5.99,-6.38,{"v":0.03954384639360999,"d":"0.04"},{"v":1.0000809369899837,"d":"1.00"},11,3,0,0.015,455.19,7,7,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.6,"d":"-6.600"},{"v":-5.82,"d":"-5.820"},-5.545,0,"HWGG"]
[21372,456.23325,"C19H32N6O7","Asn-Leu-Asn-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.22,-6.86,{"v":0.009900990101521788,"d":"0.01"},{"v":1.0000020065742876,"d":"1.00"},12,0,0,0.013,456.23,6,8,null,7,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-7.24,"d":"-7.240"},{"v":-7.13,"d":"-7.130"},{"v":-7.09,"d":"-7.090"},0,"NLNP"]
[21397,456.26963,"C20H36N6O6","Asn-Lys-Val-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.36,-8.87,{"v":0.9505500469987541,"d":"0.95"},{"v":0.9999993310976758,"d":"1.00"},13,0,0,0.013,456.27,6,8,null,10.2,{"v":7,"d":"7.00"},{"v":-2.6,"d":"-2.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-9.18,"d":"-9.180"},{"v":-8.75,"d":"-8.750"},-7.364,0,"NKVP"]
[21436,457.17435,"C17H27N7O6S","Asn-Met-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.6,-8.41,{"v":0.018107254909115345,"d":"0.02"},{"v":1.0000830738671562,"d":"1.00"},14,1,0,0.015,457.17,7,8,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-7.3,"d":"-7.300"},{"v":-6.74,"d":"-6.740"},-7.435,0,"NMGH"]
[21464,457.29003,"C21H39N5O6","Ile-Lys-Thr-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.16,-7.8,{"v":1.077455945501701,"d":"1.08"},{"v":1.0000035084991836,"d":"1.00"},13,0,0,0.013,457.29,6,8,null,10.2,{"v":8.2,"d":"8.20"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"v":16.9,"d":"16.90"},{"$nulls":3},{"v":-9.06,"d":"-9.060"},{"v":-8.24,"d":"-8.240"},-6.162,0,"IKTP"]
[21532,458.27136,"C17H34N10O5","Ala-Gly-Arg-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(NCC(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.18,-12.33,{"v":2.0882881802888815,"d":"2.09"},{"v":0.9999974881198781,"d":"1.00"},15,0,0,{"v":0.02,"d":"0.020"},458.27,9,12,null,11.4,{"v":10.7,"d":"10.70"},{"v":8.1,"d":"8.10"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-11.65,"d":"-11.650"},{"v":-9.92,"d":"-9.920"},-8.593,0,"AGRR"]
[21571,459.18663,"C20H25N7O6","N5-methyltetrahydropteroylmonoglutamate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2045",{"$nulls":4},"CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2",-2.74,-2.93,{"v":4.0207438763862384E-5,"d":"0.00"},{"v":2.0078711557503977,"d":"2.01"},9,2,0,0.015,459.19,7,11,null,4.6,{"v":2.6,"d":"2.60"},{"v":-0.7,"d":"-0.70"},{"v":-6.5,"d":"-6.50"},null,null,{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":11.1,"d":"11.10"},{"v":20,"d":"20.00"},{"$nulls":4},{"v":-5.15,"d":"-5.150"},{"v":-7.74,"d":"-7.740"},-8.044,0]
[21596,459.24415,"C18H33N7O7","Ala-Lys-Asn-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.73,-11.45,{"v":1.0524648266753491,"d":"1.05"},{"v":1.0000042485397287,"d":"1.00"},16,0,0,0.017,459.24,8,9,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.3,"d":"15.30"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-12.67,"d":"-12.670"},{"v":-11.74,"d":"-11.740"},-9.731,0,"AKNQ"]
[21657,460.19178,"C17H28N6O9","Glu-Gln-Gln-Gly",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-8.8,-8.59,{"v":0.11181577002776183,"d":"0.11"},{"v":1.9999946737197216,"d":"2.00"},16,0,0,0.017,460.19,8,10,null,8.1,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-10.04,"d":"-10.040"},{"v":-11.39,"d":"-11.390"},-12.137,0,"EQQG"]
[21663,460.20703,"C21H28N6O6","Ala-Ala-Tyr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.68,-5.74,{"v":0.11496807896137809,"d":"0.11"},{"v":1.2403340103420257,"d":"1.24"},11,2,0,0.015,460.21,7,8,null,8.1,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,null,{"v":-5.6,"d":"-5.600"},{"v":-4.63,"d":"-4.630"},-4.878,0,"AAYH"]
[21728,460.31887,"C28H44O5","[ST hydrox] 3beta,6alpha-dihydroxy-11-acetoxy-24-nor-9,11-seco-cholest-7,22E-diene-9-one",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020680",{"$nulls":5},"HURHMFSVMAENRK-NQZWFRJXSA-N",{"$nulls":30},0]
[21782,461.21218,"C18H31N5O9","L-Ala-D-Glu-meso-A2pm-D-Ala",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1084",{"$nulls":3},"VFGFFQOPKZHQLZ-UHFFFAOYSA-M","CC(N)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(O)=O)C(O)=O",-8.06,-8.05,{"v":1,"d":"1.00"},{"v":2.9999955835391736,"d":"3.00"},15,0,0,0.017,461.21,8,11,null,{"v":9.6,"d":"9.60"},{"v":8.4,"d":"8.40"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,-9.51,{"v":-11.1,"d":"-11.10"},-12.002,0]
[21795,461.22787,"C28H29F2N3O","Pimozide",null,4,null,"Xenobiotics Drugs etc","KEGG","Glycerophosphoinositols",null,"C07566",{"$nulls":3},"2062-78-4",8212,1938,"YVUQSNJEYSNKRX-UHFFFAOYSA-N","Fc1ccc(cc1)C(CCCN1CCC(CC1)N1C(=O)Nc2ccccc12)c1ccc(F)cc1",5.83,2.34,{"v":0.2007600089131335,"d":"0.20"},{"v":1.2587669424250317E-4,"d":"0.00"},7,4,0,{"v":2E-3,"d":"0.002"},461.23,1,2,null,8.4,{"v":-4.5,"d":"-4.50"},{"$nulls":4},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":3.04,"d":"3.040"},{"v":4.8,"d":"4.800"},5.732,0]
[21837,462.09736,"C15H29O10P3","Farnesyl triphosphate",null,4,null,null,"KEGG_Metacyc",null,null,"C03115",null,null,"CPD-491",null,4980,null,"QIOOKVHMPPJVHS-YFVJMOTDSA-N","CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O",3.19,-0.41,{"v":0,"d":"0.00"},{"v":3.975494313020382,"d":"3.98"},13,0,3,0.009,462.1,4,7,{"$nulls":7},{"v":0.9,"d":"0.90"},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":7.4,"d":"7.40"},{"$nulls":4},{"v":-3.5,"d":"-3.500"},{"v":-4.23,"d":"-4.230"},-5.477,0]
[21902,462.23392,"C20H30N8O5","His-Leu-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.35,-7.85,{"v":0.0432507905004079,"d":"0.04"},{"v":1.0001991848912233,"d":"1.00"},13,2,0,0.015,462.23,7,8,null,7.6,{"v":6.6,"d":"6.60"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-6.58,"d":"-6.580"},{"v":-5.35,"d":"-5.350"},-5.826,0,"HLGH"]
[21927,462.28422,"C24H38N4O5","Ala-Ile-Ile-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-2.27,-1.14,{"v":0.10954936127804502,"d":"0.11"},{"v":0.9999985199044392,"d":"1.00"},13,1,0,0.011,462.28,5,6,null,8.09,-3.02,-4.83,{"$nulls":3},3.61,14.72,15.25,{"v":15.9,"d":"15.90"},{"$nulls":4},-2.21,-1.97,-1.441,0,"AIIF"]
[21962,463.18894,"C21H29N5O5S","Met-Trp-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-4.3,-3.67,{"v":0.11181576987811687,"d":"0.11"},{"v":0.9999989045539271,"d":"1.00"},13,2,0,0.013,463.19,6,6,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-4.28,"d":"-4.280"},{"v":-4.22,"d":"-4.220"},-3.965,0,"MWQ"]
[21994,463.22783,"C18H33N5O9","Glu-Lys-Thr-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.35,-9.87,{"v":1.0524648266766081,"d":"1.05"},{"v":1.9999973198165455,"d":"2.00"},16,0,0,0.019,463.23,9,11,null,10.2,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-9.36,"d":"-9.360"},{"v":-9.42,"d":"-9.420"},-10.275,0,"EKTS"]
[22058,464.1768,"C18H24N8O7","Asp-Gly-His-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.88,-9.45,{"v":0.14465928622544538,"d":"0.14"},{"v":2.0001940866093344,"d":"2.00"},13,2,0,0.017,464.18,8,10,null,8.2,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-10.21,"d":"-10.210"},{"v":-10.01,"d":"-10.010"},-10.831,0,"DGHH"]
[22101,464.2417,"C18H36N6O6S","Cys-Lys-Lys-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.05,-12.92,{"v":1.961260019436117,"d":"1.96"},{"v":1.200759588806261,"d":"1.20"},17,0,0,0.019,464.24,9,9,null,10.6,{"v":10.1,"d":"10.10"},{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},null,{"v":3.3,"d":"3.30"},{"v":9.6,"d":"9.60"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-13.23,"d":"-13.230"},{"v":-11.21,"d":"-11.210"},-9.146,0,"CKKS"]
[22126,464.31379,"C27H44O6","3-Epiecdysone",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG","Insect hormone biosynthesis","map00981+C16496","C16496",{"$nulls":6},"UPEZCKBFRMILAV-LVRQXCCVSA-N","CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O",1.69,1.69,{"v":5.728044742612351e-12,"d":"0.00"},{"v":4.2173599870863111E-5,"d":"0.00"},5,0,0,0.011,464.3137891,5,6,null,-2.627362688,-2.822867255,-3.153288443,-3.156506776,-3.331696241,null,13.50704208,14.06516881,14.76735456,15.24784512,15.74469654,18.87237748,null,null,1.691,1.691,1.691,0,{"$nulls":9},"dme"]
[22183,465.23358,"C20H31N7O6","Asn-Val-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.52,-7.31,{"v":0.018107254909115345,"d":"0.02"},{"v":1.0000804175018532,"d":"1.00"},11,1,0,0.013,465.23,6,8,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-6.22,"d":"-6.220"},{"v":-5.66,"d":"-5.660"},-6.357,0,"NVPH"]
[22193,465.30904,"C26H43NO6","[ST trihydrox] N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Steroid conjugates ",null,null,"LMST05030001",null,null,"475-31-0",17687,null,"RFDAIACWWDREDC-FRVQLJSFSA-N",{"$nulls":30},0]
[22242,466.20636,"C21H30N4O8","Asp-Leu-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.13,-3.92,{"v":0.1368068886032108,"d":"0.14"},{"v":2.240247102638415,"d":"2.24"},13,1,0,0.015,466.21,7,9,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.39,"d":"-5.390"},{"v":-6.67,"d":"-6.670"},-7.509,0,"DLGY"]
[22300,467.11445,"C15H25N5O8S2","Glu-Asn-Cys-Cys",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-7.17,-6.96,{"v":0.11181576977811687,"d":"0.11"},{"v":2.214061332336103,"d":"2.21"},14,0,0,0.019,467.11,9,9,null,8.1,{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,{"v":-8.46,"d":"-8.460"},{"v":-9.85,"d":"-9.850"},-10.678,0,"ENCC"]
[22325,467.24923,"C20H33N7O6","His-Lys-Pro-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.29,-10.99,{"v":0.9801929032908423,"d":"0.98"},{"v":1.0000804678389998,"d":"1.00"},13,1,0,0.015,467.25,7,9,null,10.2,{"v":7.6,"d":"7.60"},{"v":6.1,"d":"6.10"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":-11.22,"d":"-11.220"},{"v":-9.97,"d":"-9.970"},-8.294,0,"HKPS"]
[22363,468.14924,"C19H24N4O10","Asp-Asp-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.64,-5.84,{"v":0.1368068886032108,"d":"0.14"},{"v":3.240246436122372,"d":"3.24"},13,1,0,0.017,468.15,8,11,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},null,{"v":-9.03,"d":"-9.030"},{"v":-11.86,"d":"-11.860"},{"v":-12.93,"d":"-12.930"},0,"DDGY"]
[22392,468.21549,"C20H32N6O5S","Met-Tyr-Arg",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-2.88,-5.84,{"v":1.10682889104243,"d":"1.11"},{"v":1.2402523975511808,"d":"1.24"},14,1,0,0.015,468.22,7,9,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-5.18,"d":"-5.180"},{"v":-3.5,"d":"-3.500"},-2.878,0,"MYR"]
[22457,469.19211,"C18H27N7O8","Glu-Gln-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.91,-9.04,{"v":0.13995919778647004,"d":"0.14"},{"v":2.0000737238979216,"d":"2.00"},15,1,0,0.017,469.19,8,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":4,"d":"4.00"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-10.15,"d":"-10.150"},{"v":-10.66,"d":"-10.660"},-11.376,0,"EQGH"]
[22488,470.13655,"C28H22O7","[Fv] Didymocalyxin B",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120331",{"$nulls":5},"SYJASFPLLHXQRX-VZZMMMTHSA-N",{"$nulls":30},0]
[22524,470.23114,"C20H34N6O5S","Ala-Leu-Met-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.12,-5.17,{"v":0.11496807896137708,"d":"0.11"},{"v":1.0000807325824286,"d":"1.00"},14,1,0,0.013,470.23,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-5.04,"d":"-5.040"},{"v":-4.07,"d":"-4.070"},-4.207,0,"ALMH"]
[22588,471.23291,"C20H33N5O8","Asp-Leu-Gln-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.67,-5.48,{"v":0.1368068887032098,"d":"0.14"},{"v":1.9999942612372354,"d":"2.00"},13,0,0,0.013,471.23,6,9,null,8.2,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-6.94,"d":"-6.940"},{"v":-8.31,"d":"-8.310"},-9.063,0,"DLQP"]
[22591,471.23291,"C20H33N5O8","Ile-Asp-Gln-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.07,-5.74,{"v":0.1368068887032098,"d":"0.14"},{"v":1.9999921199262232,"d":"2.00"},13,0,0,0.013,471.23,6,9,null,8.2,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.45,"d":"-7.450"},{"v":-8.83,"d":"-8.830"},-9.321,0,"IDQP"]
[22656,472.22497,"C30H32O5","[Fv] Euchrenone a15",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140313",{"$nulls":5},"JAYQQVYKSWOWSK-UHFFFAOYSA-N",{"$nulls":30},0]
[22709,472.39165,"C31H52O3","[ST diethyl(3:0/3:0)] (5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020498",{"$nulls":5},"RKYCSEUXODRKTL-CYUGBHQCSA-N",{"$nulls":30},0]
[22723,473.17579,"C18H27N5O10","Glu-Asn-Asp-Pro",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.51,-7.76,{"v":0.11181576977811687,"d":"0.11"},{"v":2.9999918024974543,"d":"3.00"},13,0,0,0.015,473.18,7,11,null,8.1,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},null,null,{"v":-10.92,"d":"-10.920"},{"v":-13.67,"d":"-13.670"},-14.592,0,"ENDP"]
[22768,473.27103,"C18H35N9O6","Arg-Lys-Asn-Gly",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(NCC(O)=O)=O)=O)=O",-9.36,-14.24,{"v":1.9950131212643119,"d":"2.00"},{"v":1.0000006615562334,"d":"1.00"},17,0,0,0.019,473.27,9,11,null,11.3,{"v":10.2,"d":"10.20"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},null,null,{"v":3.2,"d":"3.20"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-15.22,"d":"-15.220"},{"v":-14.27,"d":"-14.270"},-12.124,0,"RKNG"]
[22830,474.23258,"C20H34N4O9","Ile-Leu-Asp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.3,-4.75,{"v":0.1368068886032098,"d":"0.14"},{"v":2.9999363993540737,"d":"3.00"},15,0,0,0.015,474.23,7,10,null,8.2,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.7,"d":"3.70"},{"v":4.8,"d":"4.80"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},null,null,{"v":-8.28,"d":"-8.280"},{"v":-10.99,"d":"-10.990"},-11.443,0,"ILDD"]
[22855,474.26896,"C21H38N4O8","Glu-Leu-Leu-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-3.87,-3.7,{"v":0.11181576977911688,"d":"0.11"},{"v":1.9999954588049267,"d":"2.00"},15,0,0,0.015,474.27,7,9,null,8.1,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-5.11,"d":"-5.110"},{"v":-6.58,"d":"-6.580"},{"v":-7.37,"d":"-7.370"},0,"ELLT"]
[22889,475.11215,"C15H21N7O9S","5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1883",{"$nulls":4},"NC(CCC(O)=O)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12",-6.74,-6.45,{"v":0.006398678621813541,"d":"0.01"},{"v":2.0003258765090504,"d":"2.00"},8,2,0,0.013,475.11,6,14,null,6.8,{"v":5.1,"d":"5.10"},{"v":3.3,"d":"3.30"},{"v":2.9,"d":"2.90"},{"v":-3.7,"d":"-3.70"},null,{"v":-7,"d":"-7.00"},{"v":2.4,"d":"2.40"},{"v":12.5,"d":"12.50"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":-6.71,"d":"-6.710"},{"v":-7.3,"d":"-7.300"},-7.775,0]
[22922,475.22783,"C19H33N5O9","Asn-Glu-Ile-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-6.93,-6.61,{"v":0.011095688867429747,"d":"0.01"},{"v":1.9999960793962088,"d":"2.00"},15,0,0,0.017,475.23,8,10,null,7.05,-2.95,{"$nulls":4},3.34,3.97,14.28,{"v":14.8,"d":"14.80"},15.23,15.75,null,null,-8.31,-9.98,-10.333,0,"NEIT"]
[22989,476.20195,"C21H28N6O7","His-Phe-Ser-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.08,-7.5,{"v":0.03954384639360999,"d":"0.04"},{"v":1.00008442862243,"d":"1.00"},13,2,0,0.017,476.2,8,9,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.74,"d":"-7.740"},{"v":-6.9,"d":"-6.900"},{"v":-6.6,"d":"-6.600"},0,"HFSS"]
[23029,476.25294,"C18H36N8O5S","Ala-Lys-Cys-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CS)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-6.06,-11.5,{"v":2.068542387160174,"d":"2.07"},{"v":1.1368053767220878,"d":"1.14"},16,0,0,0.019,476.25,9,10,null,11.3,{"v":10.4,"d":"10.40"},{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},null,{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":15,"d":"15.00"},{"$nulls":5},{"v":-10.81,"d":"-10.810"},{"v":-8.7,"d":"-8.700"},-6.648,0,"AKCR"]
[23054,476.33242,"C29H48O3S","[ST (3:0/3:0/3:0)] (5Z,7E)-(1S,3R,20R)-24a,24b,24c-trihomo-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020426",{"$nulls":5},"WYCQGEUSAIKRHH-GEJQTTJQSA-N",{"$nulls":30},0]
[23114,477.23695,"C18H35N7O6S","Arg-Thr-Val-Cys",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-8.09,-8.69,{"v":1.0543640643683385,"d":"1.05"},{"v":1.090909923758545,"d":"1.09"},14,0,0,0.019,477.24,9,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},null,{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-9.6,"d":"-9.600"},{"v":-8.65,"d":"-8.650"},-8.087,0,"RTVC"]
[23121,477.25873,"C23H35N5O6","Ala-Lys-Pro-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.61,-7.18,{"v":1.0640890487442303,"d":"1.06"},{"v":1.284747154810814,"d":"1.28"},12,1,0,0.013,477.26,6,8,null,10.3,{"v":8.1,"d":"8.10"},{"v":-3.5,"d":"-3.50"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-8.38,"d":"-8.380"},{"v":-7.5,"d":"-7.500"},-5.614,0,"AKPY"]
[23186,478.20973,"C19H34N4O8S","Ile-Met-Thr-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-5.41,-5.01,{"v":0.13680688860446874,"d":"0.14"},{"v":1.999927510098742,"d":"2.00"},15,0,0,0.015,478.21,7,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.9,"d":"4.90"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-7,"d":"-7.000"},{"v":-8.26,"d":"-8.260"},-8.496,0,"IMTD"]
[23235,478.51137,"C33H66O","2-tritriacontanone",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7904",{"$nulls":3},"NJPSQBXYMKTWBI-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",12.5,13.7,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},30,0,0,{"v":0,"d":"0.000"},478.51,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":13.7,"d":"13.700"},{"v":13.7,"d":"13.700"},13.699,0]
[23253,479.18723,"C18H33N5O6S2","Cys-Met-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.96,-5.07,{"v":0.05935094320276758,"d":"0.06"},{"v":1.0909093504375078,"d":"1.09"},15,0,0,0.015,479.19,7,7,null,7.8,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.1,"d":"16.10"},null,null,{"v":-5.94,"d":"-5.940"},{"v":-5.66,"d":"-5.660"},-5.356,0,"CMVQ"]
[23294,479.27438,"C23H37N5O6","Ile-Lys-Gly-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.14,-6.74,{"v":1.089080167569007,"d":"1.09"},{"v":1.2847484487646952,"d":"1.28"},15,1,0,0.015,479.27,7,8,null,10.3,{"v":8.2,"d":"8.20"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.4,"d":"9.40"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-8.04,"d":"-8.040"},{"v":-7.12,"d":"-7.120"},-5.139,0,"IKGY"]
[23320,480.15348,"C18H32N4O5S3","Cys-Met-Met-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.74,-3.85,{"v":0.05935094310302671,"d":"0.06"},{"v":1.0909084250867471,"d":"1.09"},13,0,0,{"v":0.01,"d":"0.010"},480.15,5,6,null,7.8,{"v":-3.6,"d":"-3.60"},{"v":-5.1,"d":"-5.10"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-4.71,"d":"-4.710"},{"v":-4.46,"d":"-4.460"},-4.158,0,"CMMP"]
[23385,480.29881,"C29H40N2O4","Emetine",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C09421","C09421",{"$nulls":3},"483-18-1",4781,834,"AUVVAXYIELKVAI-CKBKHPSWSA-N","CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12",4.49,-2.21,{"v":0.8061618419583471,"d":"0.81"},{"v":0,"d":"0.00"},7,2,0,{"v":2E-3,"d":"0.002"},480.3,1,6,null,9.4,{"v":8,"d":"8.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.9,"d":"-4.90"},{"v":-5.3,"d":"-5.30"},{"$nulls":9},{"v":-1.15,"d":"-1.150"},{"v":1.82,"d":"1.820"},3.918,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[23419,481.18088,"C20H27N5O9","Ala-Asn-Asp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.27,-6.68,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402520268542054,"d":"2.24"},13,1,0,0.017,481.18,8,10,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.36,"d":"-9.360"},{"v":-10.39,"d":"-10.390"},{"v":-10.14,"d":"-10.140"},0,"ANDY"]
[23452,481.28045,"C22H44NO8P","[PC acetyl(12:0)] 1-dodecanoyl-2-acetyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010443",{"$nulls":5},"IGUSRVYUJQRZAP-OAQYLSRUSA-N",{"$nulls":30},0]
[23515,482.21991,"C22H34N4O6S","Met-Phe-Val-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.61,-3.39,{"v":0.1118157697795017,"d":"0.11"},{"v":1.000002342786734,"d":"1.00"},14,1,0,0.012,482.22,6,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-3.9,"d":"-3.90"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-4.55,"d":"-4.550"},{"v":-4.22,"d":"-4.220"},-3.618,0,"MFVS"]
[23559,483.20776,"C19H29N7O8","Glu-Ala-Gln-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.23,-8.39,{"v":0.13995919778647004,"d":"0.14"},{"v":2.000073397931068,"d":"2.00"},15,1,0,0.017,483.21,8,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-9.49,"d":"-9.490"},{"v":-10.07,"d":"-10.070"},-10.806,0,"EAQH"]
[23584,483.46515,"C30H61NO3","Cer(d18:0/12:0)",null,4,null,"Lipids: Sphingolipids","HMDB",{"$nulls":4},"HMDB11758",{"$nulls":4},"UHWYQXNZIBLESO-URLMMPGGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC",9.29,9.29,{"v":1.0025848921924577E-9,"d":"0.00"},{"v":4.6621315238902561E-6,"d":"0.00"},27,0,0,0.006,483.47,3,3,null,null,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":9.29,"d":"9.290"},{"v":9.29,"d":"9.290"},9.293,0]
[23640,484.28701,"C19H36N10O5","Arg-Gly-Pro-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(NCC(N1[C@@H](CCC1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.2,-12.06,{"v":2.0469443603389683,"d":"2.05"},{"v":0.9999968377323398,"d":"1.00"},14,0,0,0.017,484.29,8,12,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-11.12,"d":"-11.120"},{"v":-9.43,"d":"-9.430"},-8.622,0,"RGPR"]
[23651,484.35526,"C31H48O4","[ST dimethyl(3:0/3:0/4:0)] (5Z,7E)-(1S,3R,22R)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020488",{"$nulls":5},"BXFICNZRUGMDBE-KWNKPGOASA-N",{"$nulls":30},0]
[23695,485.33257,"C22H43N7O5","Ile-Val-Val-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-2.17,-5.29,{"v":1.131820009867522,"d":"1.13"},{"v":1.0000001104577196,"d":"1.00"},15,0,0,0.014,485.33,7,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-4.68,"d":"-4.680"},{"v":-3,"d":"-3.000"},-2.205,0,"IVVR"]
[23758,486.27463,"C25H43O7P","PA(20:4(5Z,8Z,11Z,14Z)e/2:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB11156",{"$nulls":4},"LTIFQHVEGFEXBJ-NTNVCBRRSA-N","CCCCCC=CCC=CCC=CCC=CCCCCOC[C@H](COP(O)(O)=O)OC(C)=O",6.11,4.14,{"v":7.953282347242192e-14,"d":"0.00"},{"v":1.998008690876649,"d":"2.00"},22,0,1,0.004,486.27,2,5,null,-4.1,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":3.68,"d":"3.680"},{"v":2.66,"d":"2.660"},1.541,0]
[23783,486.32782,"C21H42N8O5","Ile-Lys-Ala-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-4.27,-10.22,{"v":2.0734906598822898,"d":"2.07"},{"v":0.9999992725367504,"d":"1.00"},17,0,0,0.016,486.33,8,10,null,11.4,{"v":10.2,"d":"10.20"},{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},null,null,{"v":3.4,"d":"3.40"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":5},{"v":-9.61,"d":"-9.610"},{"v":-7.52,"d":"-7.520"},-5.337,0,"IKAR"]
[23820,487.25029,"C18H33N9O7","Arg-Gln-Gln-Gly",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-10.85,-11.89,{"v":1.0543640643670795,"d":"1.05"},{"v":1.0000033020241887,"d":"1.00"},17,0,0,0.018,487.25,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-12.85,"d":"-12.850"},{"v":-12.39,"d":"-12.390"},-11.638,0,"RQQG"]
[23850,487.3006,"C22H41N5O7","Ile-Leu-Lys-Asp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-8.34,-6.89,{"v":1.0774559455004422,"d":"1.08"},{"v":1.9999217732994936,"d":"2.00"},17,0,0,0.014,487.3,7,9,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.9,"d":"4.90"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-8.19,"d":"-8.190"},{"v":-8.35,"d":"-8.350"},-8.287,0,"ILKD"]
[23915,488.2417,"C20H36N6O6S","Asn-Lys-Met-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.6,-9.12,{"v":0.9505500469987541,"d":"0.95"},{"v":1.000000498107002,"d":"1.00"},15,0,0,0.012,488.24,6,8,null,10.2,{"v":7,"d":"7.00"},{"v":-2.6,"d":"-2.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-9.46,"d":"-9.460"},{"v":-9,"d":"-9.000"},{"v":-7.6,"d":"-7.600"},0,"NKMP"]
[23945,488.29585,"C21H40N6O7","Gln-Leu-Lys-Thr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-7.31,-9.27,{"v":1.0142366130158058,"d":"1.01"},{"v":1.0000028854023908,"d":"1.00"},17,0,0,0.016,488.3,8,9,null,10.2,{"v":7.9,"d":"7.90"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-9.73,"d":"-9.730"},{"v":-8.14,"d":"-8.140"},{"v":-7.31,"d":"-7.310"},0,"QLKT"]
[23982,489.20709,"C19H31N5O10","Glu-Leu-Asn-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-6.52,-6.67,{"v":0.11181576977811687,"d":"0.11"},{"v":2.999919850951676,"d":"3.00"},16,0,0,0.016,489.21,8,11,null,8.1,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":4.9,"d":"4.90"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-8.97,"d":"-8.970"},{"v":-11.91,"d":"-11.910"},-13.526,0,"ELND"]
[24041,489.32748,"C21H43N7O6","Lys-Lys-Lys-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.35,-16.15,{"v":2.8665649919874663,"d":"2.87"},{"v":0.9999996617725051,"d":"1.00"},20,0,0,0.018,489.33,9,10,null,10.7,{"v":10.2,"d":"10.20"},{"v":9.7,"d":"9.70"},{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},null,{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-16.73,"d":"-16.730"},{"v":-14.29,"d":"-14.290"},-10.556,0,"KKKS"]
[24049,490.17085,"C23H30N4O4S2","BMS-268770",null,4,null,null,"KEGG",null,null,"C14123",{"$nulls":6},"FDWQSLRDIBRKEI-UHFFFAOYSA-N","CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1",2.31,-0.92,{"v":0.33386057960064525,"d":"0.33"},{"v":0.019564697237925522,"d":"0.02"},12,3,0,0.008,490.17,4,6,null,8.7,{"v":0.6,"d":"0.60"},{"v":-0.7,"d":"-0.70"},{"v":-2.8,"d":"-2.80"},{"v":-2.8,"d":"-2.80"},null,{"v":10.7,"d":"10.70"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-0.59,"d":"-0.590"},{"v":1.03,"d":"1.030"},{"v":2.14,"d":"2.140"},0]
[24114,490.27511,"C20H38N6O8","Asp-Lys-Lys-Thr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-10.3,-11.97,{"v":1.9943376887943773,"d":"1.99"},{"v":1.9999955653082162,"d":"2.00"},18,0,0,0.018,490.28,9,11,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-11.53,"d":"-11.530"},{"v":-10.96,"d":"-10.960"},-10.304,0,"DKKT"]
[24125,490.34807,"C30H50O3S","[ST diethyl(3:0/3:0)] (5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020466",{"$nulls":5},"DHHHZPHUXCNBHF-ITTRCMFSSA-N",{"$nulls":30},0]
[24181,491.24137,"C20H37N5O7S","Asp-Lys-Met-Val",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-6.22,-6.69,{"v":1.0774559455004422,"d":"1.08"},{"v":1.999995447938945,"d":"2.00"},17,0,0,0.014,491.24,7,9,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.22,"d":"-6.220"},{"v":-6.27,"d":"-6.270"},-7.075,0,"DKMV"]
[24221,492.16385,"C17H28N6O9S","Glu-Asn-Cys-Gln",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.39,-8.18,{"v":0.11181576987811687,"d":"0.11"},{"v":2.0909068345714714,"d":"2.09"},16,0,0,0.018,492.16,9,10,null,8.1,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},null,null,{"v":-9.68,"d":"-9.680"},{"v":-11.06,"d":"-11.060"},-11.852,0,"ENCQ"]
[24248,492.22201,"C23H32N4O8","Glu-Phe-Thr-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.53,-4.34,{"v":0.1118157697793758,"d":"0.11"},{"v":1.9999975856638796,"d":"2.00"},12,1,0,0.012,492.22,6,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.8,"d":"16.80"},null,null,{"v":-5.79,"d":"-5.790"},{"v":-7.19,"d":"-7.190"},{"v":-7.95,"d":"-7.950"},0,"EFTP"]
[24313,493.20288,"C19H35N5O6S2","Cys-Leu-Met-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.62,-4.72,{"v":0.05935094320276758,"d":"0.06"},{"v":1.0909094020998962,"d":"1.09"},16,0,0,0.014,493.2,7,7,null,7.8,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-5.6,"d":"-5.600"},{"v":-5.31,"d":"-5.310"},-4.989,0,"CLMQ"]
[24346,493.26488,"C22H35N7O6","Ala-Phe-Thr-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-4.25,-7.36,{"v":1.105545757438942,"d":"1.11"},{"v":1.0000040751185886,"d":"1.00"},14,1,0,0.016,493.26,8,10,null,11.2,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-6.68,"d":"-6.680"},{"v":-4.99,"d":"-4.990"},-4.271,0,"AFTR"]
[24380,494.17882,"C24H30O11","Harpagoside",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09783","LMPR0102070010",null,null,"19210-12-9",565326,41155,"KVRQGMOSZKPBNS-FMHLWDFHSA-N","C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\\C=C\\c1ccccc1",-0.89,-0.89,{"v":2.151428339770612e-12,"d":"0.00"},{"v":1.0112139430482777E-3,"d":"0.00"},7,1,0,0.012,494.18,6,10,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},null,null,{"v":-0.89,"d":"-0.890"},{"v":-0.89,"d":"-0.890"},-0.887,0]
[24442,494.34095,"C33H42N4","Auricularine",null,4,null,null,"KEGG",null,null,"C09043",{"$nulls":3},"73706-32-8",null,null,"RTHNIWHULJBNTJ-BXFVMDGOSA-N","CN(C)CCc1c(nc2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CCN3C",5.79,-1.65,{"v":0.6166705204824193,"d":"0.62"},{"v":2.5118801219519865E-6,"d":"0.00"},4,2,0,{"v":2E-3,"d":"0.002"},493.33,1,4,null,9.1,{"v":7.8,"d":"7.80"},{"v":3.9,"d":"3.90"},{"v":-0.4,"d":"-0.40"},null,null,{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.26,"d":"0.260"},{"v":3.57,"d":"3.570"},5.438,0]
[24471,495.20776,"C20H29N7O8","Glu-Asn-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.27,-8.31,{"v":0.13995919778647004,"d":"0.14"},{"v":2.00007711233862,"d":"2.00"},13,1,0,0.014,495.21,7,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-9.55,"d":"-9.550"},{"v":-10.12,"d":"-10.120"},-10.825,0,"ENPH"]
[24512,495.2961,"C23H46NO8P","[PE (9:0)] 1,2-dinonanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010285",{"$nulls":5},"LLHCULZCDVFEMO-UHFFFAOYSA-N",{"$nulls":30},0]
[24567,496.23556,"C23H36N4O6S","Ile-Val-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.36,-2.03,{"v":0.1368068886032108,"d":"0.14"},{"v":1.3583354062553472,"d":"1.36"},13,1,0,0.014,496.24,7,7,null,8.2,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,null,{"v":-3.31,"d":"-3.310"},{"v":-2.87,"d":"-2.870"},-2.318,0,"IVCY"]
[24579,496.25331,"C23H36N4O8","Ile-Thr-Thr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.62,-4.26,{"v":0.13680688860572868,"d":"0.14"},{"v":1.2402634416667375,"d":"1.24"},13,1,0,0.016,496.25,8,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},null,{"v":-5.57,"d":"-5.570"},{"v":-5.08,"d":"-5.080"},-4.473,0,"ITTY"]
[24644,497.27537,"C22H44NO9P","[PS (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphoserine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoserines",null,null,"LMGP03050002",{"$nulls":5},"XIVOBOJQPNEUSC-UXHICEINSA-N",{"$nulls":30},0]
[24651,498.09003,"C17H19N6O10P","2,3-dihydroxybenzohydroxamoyl adenylate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2332",{"$nulls":4},"NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)ONC(=O)C2=C(O)C(O)=CC=C2)C(O)C1O",-3.7,-3.83,{"v":1.2639373031560585E-4,"d":"0.00"},{"v":1.868437425230374,"d":"1.87"},7,3,1,0.014,498.09,7,12,null,5.1,{"v":2.7,"d":"2.70"},{"v":1.2,"d":"1.20"},{"v":-3.8,"d":"-3.80"},{"v":-6.3,"d":"-6.30"},null,{"v":-7,"d":"-7.00"},{"v":8.2,"d":"8.20"},{"v":11.3,"d":"11.30"},{"v":12.6,"d":"12.60"},{"v":14.2,"d":"14.20"},{"$nulls":3},{"v":-3.25,"d":"-3.250"},{"v":-3.2,"d":"-3.200"},-4.008,0]
[24711,498.34978,"C35H46O2","[PR] Neurosporaxanthin",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C08607","LMPR01070206",null,null,"2468-88-4",null,41496,"UGJYMKZYSUMAKJ-ZGMBEONKSA-N","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C",9.06,9.04,{"v":0,"d":"0.00"},{"v":0.9999116572110784,"d":"1.00"},11,0,0,{"v":2E-3,"d":"0.002"},498.3497807,1,2,{"$nulls":7},4.946209474,{"$nulls":7},{"v":8.4,"d":"8.400"},{"v":6.64,"d":"6.640"},5.644,0,null,"Neurosporaxanthin"]
[24747,499.25769,"C21H37N7O5S","Ile-Lys-Cys-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CS)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.14,-8.99,{"v":1.1016726939042154,"d":"1.10"},{"v":1.1368865146438016,"d":"1.14"},16,1,0,0.016,499.26,8,8,null,10.4,{"v":8.2,"d":"8.20"},{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.1,"d":"3.10"},{"v":9.8,"d":"9.80"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-9.88,"d":"-9.880"},{"v":-7.55,"d":"-7.550"},-6.135,0,"IKCH"]
[24802,500.23833,"C24H32N6O6","Ala-Trp-Gln-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.91,-4.69,{"v":0.11181576987811687,"d":"0.11"},{"v":1.000000699486992,"d":"1.00"},11,2,0,0.012,500.24,6,7,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-5.85,"d":"-5.850"},{"v":-5.49,"d":"-5.490"},-4.896,0,"AWQP"]
[24843,501.16418,"C18H27N7O8S","Glu-Asn-Cys-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.52,-8.58,{"v":0.13995919778647004,"d":"0.14"},{"v":2.0909847421906362,"d":"2.09"},15,1,0,0.018,501.16,9,10,null,8.2,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},null,null,{"v":-9.8,"d":"-9.800"},{"v":-10.34,"d":"-10.340"},{"v":-11.09,"d":"-11.090"},0,"ENCH"]
[24872,501.27986,"C22H39N5O8","Glu-Ile-Gln-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCC(N)=O)C(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-4.34,-4.16,{"v":0.12377068117858332,"d":"0.12"},{"v":1.9999910933090095,"d":"2.00"},17,0,0,0.014,501.28,7,9,null,8.15,-0.96,{"$nulls":4},3.34,4.05,14.52,{"v":15,"d":"15.00"},15.43,15.96,null,null,-5.56,-6.98,-7.743,0,"EIQI"]
[24910,502.1839,"C26H30O10","[Fv] Flavaprin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140229",{"$nulls":5},"BMYUIXRQCPBGKG-SKSDNVLZSA-N",{"$nulls":30},0]
[24968,502.28635,"C20H38N8O7","Arg-Thr-Val-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.82,-9.9,{"v":1.0530809307635927,"d":"1.05"},{"v":1.0000031853227145,"d":"1.00"},16,0,0,0.018,502.29,9,11,null,11.2,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-10.87,"d":"-10.870"},{"v":-10.41,"d":"-10.410"},-9.622,0,"RTVQ"]
[25001,503.21285,"C22H29N7O7","Ala-Trp-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-8.07,-6.81,{"v":0.11181576977811687,"d":"0.11"},{"v":1.000004963201373,"d":"1.00"},13,2,0,0.016,503.21,8,8,null,8.1,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-8.03,"d":"-8.030"},{"v":-7.54,"d":"-7.540"},-6.908,0,"AWNN"]
[25042,503.27036,"C20H37N7O8","Ile-Thr-Asp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.89,-8.17,{"v":1.131820009867522,"d":"1.13"},{"v":1.9999968981409164,"d":"2.00"},16,0,0,0.018,503.27,9,12,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-7.9,"d":"-7.900"},{"v":-7.94,"d":"-7.940"},-8.465,0,"ITDR"]
[25093,504.16904,"C18H32O16","Panose",{"$nulls":4},"KEGG",null,null,"C00713",{"$nulls":3},"33401-87-5",7912,null,"OWEGMIWEEQEYGQ-UCFFOQEWSA-N","OC[C@H]1O[C@H](OCC2O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-6.47,-6.47,{"v":9.756598788208412e-13,"d":"0.00"},{"v":0.007865074442368798,"d":"0.01"},7,0,0,0.022,504.17,11,16,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":11.2,"d":"11.20"},{"v":12,"d":"12.00"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":-6.47,"d":"-6.470"},{"v":-6.47,"d":"-6.470"},-6.477,0]
[25109,504.18247,"C19H32N6O6S2","His-Met-Met-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.32,-6.7,{"v":0.03954384639360999,"d":"0.04"},{"v":1.000081070755734,"d":"1.00"},16,1,0,0.014,504.18,7,8,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.88,"d":"-6.880"},{"v":-6.16,"d":"-6.160"},-5.906,0,"HMMS"]
[25148,504.24448,"C22H32N8O6","Arg-Trp-Gly-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.82,-8.97,{"v":1.0543640643683385,"d":"1.05"},{"v":1.0000007240738658,"d":"1.00"},14,2,0,0.018,504.24,9,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-9.98,"d":"-9.980"},{"v":-9.39,"d":"-9.390"},{"v":-8.61,"d":"-8.610"},0,"RWGS"]
[25200,505.1948,"C25H31NO10","Alangiside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C09330","C09330",{"$nulls":3},"34482-51-4",2538,null,"BCYNGTTVQNJTCV-MDXCLUIBSA-N","COc1cc2CCN3[C@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O",-0.51,-0.52,{"v":1.2589410193790251E-7,"d":"0.00"},{"v":0.13750552090003387,"d":"0.14"},5,1,0,{"v":0.01,"d":"0.010"},505.19,5,10,null,2.1,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":9.8,"d":"9.80"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.568,0]
[25241,505.25365,"C24H35N5O7","Gln-Val-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.37,-4.27,{"v":0.0735875562175746,"d":"0.07"},{"v":1.2402536539718418,"d":"1.24"},12,1,0,0.012,505.25,6,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-5.35,"d":"-5.350"},{"v":-4.9,"d":"-4.900"},-4.514,0,"QVPY"]
[25273,506.01173,"C10H17N6O12P3","3'-amino-3'-deoxyATP",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-10100",{"$nulls":3},"FVGNJWDZZCJDML-HOGMLXFGSA-L","NC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN=C2N",-5.8,-6.22,{"v":0.6132652087275072,"d":"0.61"},{"v":3.9754957940232436,"d":"3.98"},8,2,3,0.014,506.01,7,14,null,9.2,{"v":5.1,"d":"5.10"},{"v":3.4,"d":"3.40"},{"v":-7,"d":"-7.00"},null,null,{"v":0.9,"d":"0.90"},{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":7.4,"d":"7.40"},{"$nulls":4},{"v":-4.54,"d":"-4.540"},{"v":-4.31,"d":"-4.310"},-4.444,0]
[25332,506.25966,"C22H42N4O5S2","Ile-Leu-Met-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-2.81,-1.57,{"v":0.13680688860402926,"d":"0.14"},{"v":0.9999988036487177,"d":"1.00"},17,0,0,{"v":0.01,"d":"0.010"},506.26,5,6,null,8.2,{"v":-3.1,"d":"-3.10"},{"v":-4.6,"d":"-4.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-2.73,"d":"-2.730"},{"v":-2.51,"d":"-2.510"},-1.887,0,"ILMM"]
[25373,507.19653,"C22H29N5O9","Asn-Asp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.26,-5.97,{"v":9.900990099010902E-3,"d":"0.01"},{"v":2.240247627729899,"d":"2.24"},12,1,0,0.014,507.2,7,10,null,7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.9,"d":"15.90"},null,null,{"v":-7.6,"d":"-7.600"},{"v":-9.25,"d":"-9.250"},-9.808,0,"NDPY"]
[25398,507.23291,"C23H33N5O8","Asn-Leu-Phe-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.92,-4.71,{"v":0.009900990099009901,"d":"0.01"},{"v":1.999902556330723,"d":"2.00"},15,1,0,0.014,507.23,7,9,null,7,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":5,"d":"5.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16.2,"d":"16.20"},null,null,{"v":-5.74,"d":"-5.740"},{"v":-7.37,"d":"-7.370"},-8.314,0,"NLFD"]
[25440,507.99099,"C9H15N6O13P3","2'-azido-dCTP",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1391",{"$nulls":3},"HWSNFUNJICGTGY-RNMRRNDGSA-J","NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1N=[N+]=[N-]",-3.07,-6.07,{"v":1.0000000031624772,"d":"1.00"},{"v":5.975507600144102,"d":"5.98"},9,1,3,0.012,507.99,6,14,1,0.5,{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.1,"d":"1.10"},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":4.7,"d":"4.70"},{"v":7.4,"d":"7.40"},{"v":13.2,"d":"13.20"},{"v":15.5,"d":"15.50"},null,{"v":-9.52,"d":"-9.520"},{"v":-10.47,"d":"-10.470"},{"v":-11.73,"d":"-11.730"},0]
[25494,508.27194,"C25H40N4O5S","Leu-Met-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.18,-1.01,{"v":0.11181576977871806,"d":"0.11"},{"v":0.9999986153894497,"d":"1.00"},15,1,0,{"v":0.01,"d":"0.010"},508.27,5,6,null,8.1,{"v":-3.3,"d":"-3.30"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-2.11,"d":"-2.110"},{"v":-1.88,"d":"-1.880"},-1.318,0,"LMFV"]
[25531,509.21218,"C22H31N5O9","Glu-Phe-Thr-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-6.35,-6.13,{"v":0.1118157697793758,"d":"0.11"},{"v":2.000001972505625,"d":"2.00"},15,1,0,0.016,509.21,8,10,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.63,"d":"-7.630"},{"v":-8.94,"d":"-8.940"},-9.673,0,"EFTN"]
[25572,509.31175,"C24H48NO8P","[PC (8:0/8:0)] 2,3-dioctanoyl-sn-glycero-1-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011252",{"$nulls":5},"YHIXRNNWDBPKPW-QFIPXVFZSA-N",{"$nulls":30},0]
[25619,510.21482,"C23H34N4O7S","Asp-Met-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.64,-2.47,{"v":0.1368068886032098,"d":"0.14"},{"v":1.999995447938945,"d":"2.00"},15,1,0,0.012,510.21,6,8,null,8.2,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-3.92,"d":"-3.920"},{"v":-5.42,"d":"-5.420"},-6.234,0,"DMFV"]
[25623,510.21547,"C31H30N2O5","GW 409544",null,4,null,null,"KEGG",null,null,"C15623",{"$nulls":3},"258345-41-4",null,null,"GGUVRMBIEPYOKL-WMVCGJOFSA-N","C\\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O)=C\\C(=O)c1ccccc1",4.6,4.66,{"v":1.9960168340688786E-5,"d":"0.00"},{"v":1.999999371038316,"d":"2.00"},12,4,0,0.004,510.22,2,6,null,4.3,{"v":0.9,"d":"0.90"},{"v":-5.1,"d":"-5.10"},null,null,{"v":1,"d":"1.00"},{"v":2.8,"d":"2.80"},{"v":17.7,"d":"17.70"},{"$nulls":6},{"v":3.58,"d":"3.580"},{"v":2.01,"d":"2.010"},1.717,0,null,"GW 9544"]
[25674,511.19568,"C19H37N5O5S3","Cys-Lys-Met-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-5.76,-7.3,{"v":1.0210644392205128,"d":"1.02"},{"v":1.1368064784433551,"d":"1.14"},18,0,0,0.014,511.2,7,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-8.12,"d":"-8.120"},{"v":-7.1,"d":"-7.100"},-5.756,0,"CKMM"]
[25730,512.19408,"C22H32N4O8S","Glu-Met-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.93,-3.71,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402456963452044,"d":"2.24"},15,1,0,0.014,512.19,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.18,"d":"-5.180"},{"v":-6.51,"d":"-6.510"},-7.362,0,"EMAY"]
[25771,512.30708,"C22H40N8O6","Arg-Leu-Gln-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.59,-8.61,{"v":1.0543640644670795,"d":"1.05"},{"v":1.000000316227666,"d":"1.00"},15,0,0,0.014,512.31,7,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-1,"d":"-1.00"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-9.57,"d":"-9.570"},{"v":-9.13,"d":"-9.130"},-8.382,0,"RLQP"]
[25799,513.22235,"C25H31N5O7","Asn-Phe-Phe-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.97,-4.64,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0000050464361196,"d":"1.00"},14,2,0,0.014,513.22,7,8,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-4.99,"d":"-4.990"},{"v":-4.93,"d":"-4.930"},-4.902,0,"NFFS"]
[25822,513.29512,"C27H39N5O5","Ile-Trp-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-2.48,-1.23,{"v":0.13680688860370793,"d":"0.14"},{"v":0.9999979051421248,"d":"1.00"},11,2,0,{"v":0.01,"d":"0.010"},513.3,5,6,null,8.2,{"v":-3.4,"d":"-3.40"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},{"$nulls":4},{"v":-2.4,"d":"-2.400"},{"v":-2.16,"d":"-2.160"},-1.529,0,"IWVP"]
[25895,515.17983,"C19H29N7O8S","Asn-Met-Asp-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.32,-8.83,{"v":0.018107254909115345,"d":"0.02"},{"v":2.0000802073382893,"d":"2.00"},16,1,0,0.016,515.18,8,10,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.7,"d":"3.70"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-9.36,"d":"-9.360"},{"v":-10.18,"d":"-10.180"},-11.032,0,"NMDH"]
[25928,515.30119,"C26H46NO7P","LysoPC(18:4(6Z,9Z,12Z,15Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00564+C04230","C04230",null,"HMDB10389",{"$nulls":4},"RVSJNDKZLRQIIG-VDNIJTNNSA-N","CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C",0.63,2.31,{"v":1.0000000000003981,"d":"1.00"},{"v":2.000019872792233,"d":"2.00"},22,0,1,{"v":2E-3,"d":"0.002"},515.3,1,4,1,-3.4,{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"v":13.7,"d":"13.70"},{"$nulls":6},{"v":2.32,"d":"2.320"},{"v":2.32,"d":"2.320"},2.323,0,{"$nulls":8},"hsa","dme"]
[25970,516.22201,"C25H32N4O8","Ala-Thr-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.86,-3.59,{"v":0.1118157697793778,"d":"0.11"},{"v":1.5236759107804227,"d":"1.52"},12,2,0,0.015,516.22,8,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-4.82,"d":"-4.820"},{"v":-4.33,"d":"-4.330"},-3.925,0,"ATYY"]
[26020,517.16312,"C23H27N5O7S","Piperacillin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C14034",{"$nulls":3},"61477-96-1",8232,null,"IVBHGBMCVLDMKU-GXNBUGAJSA-N","CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O",-0.26,-0.57,{"v":5.1477648774518795E-14,"d":"0.00"},{"v":1.0000202101404192,"d":"1.00"},6,1,0,0.006,517.16,3,7,null,-4.3,{"v":-5.9,"d":"-5.90"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":13.8,"d":"13.80"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"$nulls":4},{"v":-2.27,"d":"-2.270"},{"v":-3.64,"d":"-3.640"},-3.783,0,null,"Piperacillin anhydrous"]
[26061,517.28601,"C21H39N7O8","Glu-Lys-Lys-Asn",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-11.11,-12.83,{"v":1.9693465699682844,"d":"1.97"},{"v":1.9999929683353836,"d":"2.00"},20,0,0,0.017,517.29,9,11,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-12.27,"d":"-12.270"},{"v":-11.71,"d":"-11.710"},-11.106,0,"EKKN"]
[26102,518.20128,"C24H30N4O9","Ser-Ser-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.72,-4.99,{"v":0.0306534300333024,"d":"0.03"},{"v":1.523675459375872,"d":"1.52"},13,2,0,0.017,518.2,9,10,null,7.5,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,{"v":-5.78,"d":"-5.780"},{"v":-5.39,"d":"-5.390"},-5.353,0,"SSYY"]
[26104,518.21251,"C23H30N6O8","Ala-Trp-Asp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.56,-5.96,{"v":0.11181576987811687,"d":"0.11"},{"v":1.9999978547175867,"d":"2.00"},14,2,0,0.015,518.21,8,9,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-8.63,"d":"-8.630"},{"v":-9.67,"d":"-9.670"},-9.331,0,"AWDQ"]
[26153,518.28865,"C22H42N6O6S","Gln-Leu-Lys-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-6.03,-7.91,{"v":1.014236613114806,"d":"1.01"},{"v":0.9999999579396747,"d":"1.00"},19,0,0,0.014,518.29,7,8,null,10.2,{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-8.41,"d":"-8.410"},{"v":-6.86,"d":"-6.860"},-6.027,0,"QLKM"]
[26200,519.24752,"C20H37N7O7S","Arg-Met-Val-Asp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-10.18,-8.14,{"v":1.0543640643670795,"d":"1.05"},{"v":1.9998990560652659,"d":"2.00"},17,0,0,0.015,519.25,8,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":5,"d":"5.00"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-9.75,"d":"-9.750"},{"v":-11.01,"d":"-11.010"},-11.262,0,"RMVD"]
[26260,520.2104,"C23H32N6O6S","His-Met-Phe-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-5.32,-5.7,{"v":0.03954384639360999,"d":"0.04"},{"v":1.000081070755734,"d":"1.00"},15,2,0,0.013,520.21,7,8,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-5.88,"d":"-5.880"},{"v":-5.16,"d":"-5.160"},-4.901,0,"HMFS"]
[26301,520.30093,"C25H40N6O6","Asn-Leu-Lys-Phe",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-5.28,-7.09,{"v":0.9505500469962422,"d":"0.95"},{"v":1.0000004065619876,"d":"1.00"},17,1,0,0.013,520.3,7,8,null,10.2,{"v":7,"d":"7.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-6.9,"d":"-6.900"},{"v":-5.66,"d":"-5.660"},-5.281,0,"NLKF"]
[26325,521.19442,"C23H31N5O7S","Ala-Met-Trp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.21,-3.85,{"v":0.11181576977811687,"d":"0.11"},{"v":1.9999024783146273,"d":"2.00"},14,2,0,0.013,521.19,7,8,null,8.1,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":5,"d":"5.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},null,null,{"v":-5.63,"d":"-5.630"},{"v":-6.96,"d":"-6.960"},-7.399,0,"AMWD"]
[26352,521.24856,"C24H35N5O8","Glu-Phe-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-4.38,-4.21,{"v":0.11181576987811687,"d":"0.11"},{"v":1.9999922920583262,"d":"2.00"},16,1,0,0.013,521.25,7,9,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-5.62,"d":"-5.620"},{"v":-7.08,"d":"-7.080"},-7.864,0,"EFVQ"]
[26421,522.22942,"C20H38N6O6S2","Asn-Lys-Met-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-7.22,-8.71,{"v":0.9505500469962422,"d":"0.95"},{"v":1.0000004745614628,"d":"1.00"},19,0,0,0.013,522.23,7,8,null,10.2,{"v":7,"d":"7.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-9.01,"d":"-9.010"},{"v":-8.6,"d":"-8.600"},-7.221,0,"NKMM"]
[26459,522.53758,"C35H70O2","[FA (18:2/17:0)] 1-octadecyl-heptadecanoate",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty esters",null,null,"LMFA07010006",{"$nulls":5},"CEQDKMZQTXZMPE-UHFFFAOYSA-N",{"$nulls":30},0]
[26500,523.24308,"C27H33N5O6","Asn-Phe-Phe-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.53,-3.25,{"v":0.00990099010160122,"d":"0.01"},{"v":0.9999999766919695,"d":"1.00"},12,2,0,{"v":0.01,"d":"0.010"},523.24,5,7,null,7,{"v":-2.6,"d":"-2.60"},{"v":-4.1,"d":"-4.10"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-3.55,"d":"-3.550"},{"v":-3.57,"d":"-3.570"},-3.581,0,"NFFP"]
[26546,524.17546,"C22H28N4O11","Glu-Phe-Asp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-5.46,-5.81,{"v":0.11181576977811687,"d":"0.11"},{"v":3.999910573585599,"d":"4.00"},16,1,0,0.015,524.18,8,12,null,8.1,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":4.9,"d":"4.90"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},null,null,{"v":-9.81,"d":"-9.810"},{"v":-14.11,"d":"-14.110"},-15.851,0,"EFDD"]
[26551,524.20532,"C22H32N6O7S","Cys-Phe-Gln-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-7.12,-6.18,{"v":0.05935094335241253,"d":"0.06"},{"v":1.0909106941135271,"d":"1.09"},16,1,0,0.015,524.21,8,8,null,7.8,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.1,"d":"-7.100"},{"v":-6.74,"d":"-6.740"},{"v":-6.4,"d":"-6.400"},0,"CFQQ"]
[26601,525.17495,"C19H35N5O6S3","Asn-Met-Met-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-5.1,-4.85,{"v":0.009900990101521788,"d":"0.01"},{"v":1.000000705210341,"d":"1.00"},18,0,0,0.011,525.17,6,7,null,7,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-5.12,"d":"-5.120"},{"v":-5.18,"d":"-5.180"},-5.211,0,"NMMM"]
[26658,526.17335,"C22H30N4O9S","Cys-Glu-Glu-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-4.47,-4.85,{"v":0.05683152084009728,"d":"0.06"},{"v":3.0967646368634685,"d":"3.10"},16,1,0,0.015,526.17,8,10,null,7.78,-9.63,{"$nulls":4},3.13,3.69,4.21,9.97,14.39,14.93,15.59,null,-8.35,-11.25,-11.795,0,"CEEF"]
[26683,526.24275,"C27H34N4O7","Asp-Phe-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-1.63,-1.47,{"v":0.1368068886032098,"d":"0.14"},{"v":1.9999934038856741,"d":"2.00"},14,2,0,0.011,526.24,6,8,null,8.2,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-2.89,"d":"-2.890"},{"v":-4.41,"d":"-4.410"},-5.229,0,"DFFV"]
[26726,527.238,"C26H33N5O7","Glu-Trp-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.52,-3.33,{"v":0.11181576977844104,"d":"0.11"},{"v":1.9999893268612225,"d":"2.00"},10,2,0,0.009,527.24,5,8,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-5.1,"d":"-5.10"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.9,"d":"14.90"},{"v":16.2,"d":"16.20"},{"$nulls":4},{"v":-4.76,"d":"-4.760"},{"v":-6.18,"d":"-6.180"},-6.948,0,"EWPP"]
[26790,528.26963,"C26H36N6O6","Asn-Leu-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.84,-3.56,{"v":0.009900990101521788,"d":"0.01"},{"v":0.9999996296508609,"d":"1.00"},12,2,0,0.011,528.27,6,7,null,7,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-3.86,"d":"-3.860"},{"v":-3.88,"d":"-3.880"},-3.884,0,"NLWP"]
[26791,528.26963,"C26H36N6O6","Gln-Trp-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.72,-3.71,{"v":0.0735875562175736,"d":"0.07"},{"v":0.9999985780127301,"d":"1.00"},12,2,0,0.011,528.27,6,7,null,7.9,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-4.68,"d":"-4.680"},{"v":-4.42,"d":"-4.420"},-3.992,0,"QWVP"]
[26851,529.29724,"C21H39N9O7","Arg-Leu-Asn-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.31,-10.4,{"v":1.0543640643670795,"d":"1.05"},{"v":1.0000025712307752,"d":"1.00"},18,0,0,0.017,529.3,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-11.39,"d":"-11.390"},{"v":-10.87,"d":"-10.870"},-10.104,0,"RLNQ"]
[26882,530.18352,"C25H30N4O7S","Asp-Phe-Phe-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-2.36,-2.37,{"v":0.1368068886032098,"d":"0.14"},{"v":2.073583654444057,"d":"2.07"},14,2,0,0.013,530.18,7,8,null,8.2,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":10.1,"d":"10.10"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-3.86,"d":"-3.860"},{"v":-5.29,"d":"-5.290"},-6.104,0,"DFFC"]
[26947,530.39125,"C40H50","[PR] Anhydroeschscholtzxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070025",{"$nulls":5},"PWZXLDMNUZDPKS-VDISQYCASA-N",{"$nulls":30},0]
[26989,531.30166,"C22H41N7O8","Glu-Lys-Lys-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-10.82,-12.55,{"v":1.9693465699682844,"d":"1.97"},{"v":1.999993740619661,"d":"2.00"},21,0,0,0.017,531.3,9,11,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-11.99,"d":"-11.990"},{"v":-11.42,"d":"-11.420"},-10.817,0,"EKKQ"]
[27014,532.13829,"C30H20N4O6","Trichotomine",null,4,null,null,"KEGG",null,null,"C09247",{"$nulls":3},"53472-14-3",null,null,"LOHPAPKRMNSIDN-GKIAHDCUSA-N","C1C(N2C(=CC(=C3C=C4C5=C(CC(N4C3=O)C(=O)O)C6=CC=CC=C6N5)C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O",1.49,0.93,{"v":5.71608675569959e-13,"d":"0.00"},{"v":1.9999981587092448,"d":"2.00"},2,4,0,0.008,532.1382844,4,6,null,-3.245007444,-5.558227117,{"$nulls":4},3.247736978,3.850447281,14.25091442,14.85297517,{"$nulls":4},-2.404,-5.235,-5.563,0]
[27072,532.30362,"C30H44O8","Simplexin",null,4,null,null,"KEGG",null,null,"C09185",{"$nulls":3},"1404-62-2",null,null,"JAQJQYMDHBSCKO-ARLDKPGKSA-N","CCCCCCCCCC12O[C@@H]3C4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C",4.58,4.58,{"v":1.1490197685858163E-12,"d":"0.00"},{"v":0.002559689934744585,"d":"0.00"},10,0,0,0.006,532.3,3,8,null,-3.1,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4.2,"d":"-4.20"},{"v":-4.4,"d":"-4.40"},null,{"v":11.6,"d":"11.60"},{"v":13.3,"d":"13.30"},{"v":14.4,"d":"14.40"},{"$nulls":5},{"v":4.58,"d":"4.580"},{"v":4.58,"d":"4.580"},4.583,0]
[27081,532.4069,"C40H52","&beta;,&chi;-carotene",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-11456",{"$nulls":4},"CC(C=CC=C(C)C=CC1=CC=C(C)C(C)=C1C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C",11.46,11.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},10,1,0,{"v":0,"d":"0.000"},532.41,0,0,{"$nulls":15},{"v":11.85,"d":"11.850"},{"v":11.85,"d":"11.850"},11.854,0]
[27127,533.29955,"C22H43N7O6S","Gln-Lys-Lys-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-7.28,-12.33,{"v":1.9311183564077412,"d":"1.93"},{"v":0.9999996224369142,"d":"1.00"},21,0,0,0.015,533.3,8,9,null,10.5,{"v":9.9,"d":"9.90"},{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},null,null,{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-12.82,"d":"-12.820"},{"v":-10.85,"d":"-10.850"},-8.639,0,"QKKM"]
[27188,534.28357,"C22H42N6O7S","Glu-Lys-Lys-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-9.01,-10.76,{"v":1.9693465699682844,"d":"1.97"},{"v":1.9999933628487765,"d":"2.00"},21,0,0,0.015,534.28,8,10,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-10.17,"d":"-10.170"},{"v":-9.61,"d":"-9.610"},-9.006,0,"EKKM"]
[27213,535.19231,"C24H33N5O5S2","Cys-Met-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.63,-2.75,{"v":0.059350943102767575,"d":"0.06"},{"v":1.0909084886836649,"d":"1.09"},12,2,0,0.011,535.19,6,6,null,7.8,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"v":18.3,"d":"18.30"},null,null,{"v":-3.61,"d":"-3.610"},{"v":-3.35,"d":"-3.350"},-3.055,0,"CMWP"]
[27252,535.3006,"C26H41N5O7","Ile-Leu-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.17,-2.83,{"v":0.1368068886032108,"d":"0.14"},{"v":1.2402545721193465,"d":"1.24"},16,1,0,0.013,535.3,7,8,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-4.11,"d":"-4.110"},{"v":-3.7,"d":"-3.700"},-3.118,0,"ILQY"]
[27280,536.19792,"C21H28N8O9","Glu-Asp-His-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-11.29,-9.52,{"v":0.14465928622544538,"d":"0.14"},{"v":3.000184967228861,"d":"3.00"},16,2,0,0.017,536.2,9,12,null,8.2,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"$nulls":3},{"v":-11.59,"d":"-11.590"},{"v":-13.04,"d":"-13.040"},-14.232,0,"EDHH"]
[27348,536.55323,"C36H72O2","tetradecyl docosanoate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7767",{"$nulls":3},"AVKVDDQTHIQFSC-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC",13.19,14.84,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},34,0,0,{"v":0,"d":"0.000"},536.55,0,1,null,-7,{"$nulls":13},{"v":14.84,"d":"14.840"},{"v":14.84,"d":"14.840"},14.839,0]
[27387,537.25873,"C28H35N5O6","Leu-Trp-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.13,-1.84,{"v":0.11181576977811787,"d":"0.11"},{"v":1.240253953953901,"d":"1.24"},13,3,0,0.013,537.26,7,7,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},null,null,{"v":-3.08,"d":"-3.080"},{"v":-2.63,"d":"-2.630"},-2.094,0,"LWGY"]
[27412,537.34305,"C26H52NO8P","[PC (9:0/9:0)] 1-nonanoyl-2-nonanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011271",{"$nulls":5},"CKGVBFQDYSPMSY-UHFFFAOYSA-N",{"$nulls":30},0]
[27473,538.28251,"C26H42N4O6S","Ile-Ile-Met-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.26,-0.92,{"v":0.13145900002476588,"d":"0.13"},{"v":1.2278715223467254,"d":"1.23"},16,1,0,0.011,538.28,6,7,null,8.18,-3.21,-5.96,{"$nulls":3},3.35,9.53,14.73,15.33,15.98,{"$nulls":3},-2.19,{"v":-1.8,"d":"-1.80"},-1.228,0,"IIMY"]
[27479,538.30881,"C21H38N12O5","Ala-Arg-Arg-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.26,-13.87,{"v":2.0780446365898126,"d":"2.08"},{"v":0.9999984151093194,"d":"1.00"},17,1,0,0.019,538.31,10,13,null,11.2,{"v":10.5,"d":"10.50"},{"v":8.1,"d":"8.10"},{"v":6.5,"d":"6.50"},{"v":-2.8,"d":"-2.80"},null,{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-13.56,"d":"-13.560"},{"v":-11.11,"d":"-11.110"},-9.753,0,"ARRH"]
[27544,539.28562,"C27H37N7O5","Ala-Phe-Phe-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-1.96,-5.08,{"v":1.1068288910424289,"d":"1.11"},{"v":1.0000001800955998,"d":"1.00"},15,2,0,0.013,539.29,7,9,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-4.39,"d":"-4.390"},{"v":-2.7,"d":"-2.700"},-1.984,0,"AFFR"]
[27598,540.31323,"C22H40N10O6","Arg-Lys-Thr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.41,-14.38,{"v":1.9981654304475722,"d":"2.00"},{"v":1.0000781675905732,"d":"1.00"},18,1,0,0.019,540.31,10,12,null,11.3,{"v":10.2,"d":"10.20"},{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,{"v":3.1,"d":"3.10"},{"v":13.1,"d":"13.10"},{"$nulls":6},{"v":-15.11,"d":"-15.110"},{"v":-13.32,"d":"-13.320"},{"v":-11.12,"d":"-11.120"},0,"RKTH"]
[27611,540.4754,"C33H64O5","DG(14:0/16:0/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07011",{"$nulls":4},"NYNQTTOUQMCOEM-HKBQPEDESA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC",11.11,11.11,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},540.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.11,"d":"11.110"},{"v":11.11,"d":"11.110"},11.114,0]
[27653,542.03483,"C18H18N6O8S3","Cefonicid",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C06882",{"$nulls":3},"61270-58-4",3491,null,"DYAIAHUQIPBDIP-AXAPSJFSSA-N","OC(C(=O)N[C@H]1[C@H]2SCC(CSc3nnnn3CS(O)(=O)=O)=C(N2C1=O)C(O)=O)c1ccccc1",-2.53,-3.91,{"v":8.085023820283738e-12,"d":"0.00"},{"v":2.0004428084465267,"d":"2.00"},9,2,0,0.007,542.03,4,11,null,-2.1,{"v":-3.9,"d":"-3.90"},{"v":-4.8,"d":"-4.80"},{"$nulls":3},{"v":-1.4,"d":"-1.40"},{"v":3.1,"d":"3.10"},{"v":12.4,"d":"12.40"},{"v":13.4,"d":"13.40"},{"v":14.2,"d":"14.20"},{"$nulls":3},{"v":-5.73,"d":"-5.730"},{"v":-6.83,"d":"-6.830"},{"v":-6.9,"d":"-6.900"},0]
[27718,543.24415,"C25H33N7O7","Gln-Pro-Tyr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.41,-6.71,{"v":0.0767398653008348,"d":"0.08"},{"v":1.2403327510550224,"d":"1.24"},13,2,0,0.013,543.24,7,9,null,7.9,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-6.33,"d":"-6.330"},{"v":-5.38,"d":"-5.380"},{"v":-5.75,"d":"-5.750"},0,"QPYH"]
[27743,543.34207,"C29H45N5O5","Ile-Ile-Leu-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-0.96,0.24,{"v":0.13954883824290476,"d":"0.14"},{"v":0.9999977166720472,"d":"1.00"},15,2,0,0.011,543.34,6,6,null,8.21,-3.21,{"$nulls":4},3.67,14.78,15.28,15.78,16.36,{"$nulls":3},-0.88,{"v":-0.7,"d":"-0.70"},-0.102,0,"IILW"]
[27778,544.27176,"C20H36N10O8","Arg-Asn-Gln-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-11.73,-12.76,{"v":1.0543640643670795,"d":"1.05"},{"v":1.0000042677764638,"d":"1.00"},19,0,0,0.018,544.27,10,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.3,"d":"14.30"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-13.72,"d":"-13.720"},{"v":-13.27,"d":"-13.270"},-12.519,0,"RNQQ"]
[27810,545.11757,"C17H29N3O13P2","dTDP-L-epivancosamine",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of vancomycin group antibiotics","map01055+C12321","C12321",{"$nulls":6},"HRODALWRJULFHW-FMVYZHRWSA-N","C[C@@H]1OC(C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C(=O)NC1=O",-3.44,-3.05,{"v":0.799239991087921,"d":"0.80"},{"v":2.0594073675242206,"d":"2.06"},8,1,2,0.011,545.12,6,11,null,9.6,{"v":-3.2,"d":"-3.20"},{"v":-3.5,"d":"-3.50"},{"v":-4.2,"d":"-4.20"},{"v":-4.9,"d":"-4.90"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10.2,"d":"10.20"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"$nulls":3},{"v":-2.97,"d":"-2.970"},{"v":-2.97,"d":"-2.970"},-3.066,0]
[27874,546.0652,"C16H24N2O15P2","dTDP-4-oxo-6-deoxy-D-allose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Polyketide sugar unit biosynthesis","map00523+C11926","C11926",{"$nulls":6},"PSXWNITXWWECNY-MCPUFDOLSA-N","C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@H](O)C1=O",-2.04,-4.23,{"v":8.309573444797762e-13,"d":"0.00"},{"v":2.1274868329834247,"d":"2.13"},8,1,2,0.011,546.07,6,12,null,-3.2,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":9.9,"d":"9.90"},{"v":10.8,"d":"10.80"},{"v":13.2,"d":"13.20"},{"v":14.1,"d":"14.10"},{"v":18,"d":"18.00"},null,{"v":-6.47,"d":"-6.470"},{"v":-6.79,"d":"-6.790"},-6.845,0]
[27917,546.25907,"C29H34N6O5","Trp-Trp-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-2.42,-1.63,{"v":0.047726721034203924,"d":"0.05"},{"v":0.9999994658590842,"d":"1.00"},12,4,0,0.013,546.26,7,6,null,7.7,{"$nulls":5},{"v":3.6,"d":"3.60"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.1,"d":"16.10"},{"v":16.6,"d":"16.60"},null,null,{"v":-2.4,"d":"-2.400"},{"v":-2.17,"d":"-2.170"},-1.903,0,"WWVG"]
[27942,546.35565,"C32H50O7","[ST (3:0)] (5Z,7E)-(1S,3R,16R,20S)-16-glutaryloxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020635",{"$nulls":5},"BSFJAECYHQSOSY-ONZABAPRSA-N",{"$nulls":30},0]
[27999,548.08085,"C16H26N2O15P2","dTDP-D-fucose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Polyketide sugar unit biosynthesis","map00523+C07277","C07277",null,null,"DTDP-D-FUCOSE",null,10521,null,"ZOSQFDVXNQFKBY-FQLHZTMTSA-N","C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O",-2.65,-4.85,{"v":1.2317909424902543E-12,"d":"0.00"},{"v":2.0916126919323386,"d":"2.09"},8,1,2,0.013,548.08,7,12,null,-3.2,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},null,{"v":-7.08,"d":"-7.080"},{"v":-7.4,"d":"-7.400"},-7.451,0]
[28009,548.22308,"C24H32N6O9","Asp-Thr-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.78,-5.82,{"v":0.13680688860446874,"d":"0.14"},{"v":2.0000035961588956,"d":"2.00"},15,2,0,0.016,548.22,9,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.37,"d":"-7.370"},{"v":-8.72,"d":"-8.720"},-9.467,0,"DTWQ"]
[28058,549.20709,"C24H31N5O10","Glu-Glu-Ser-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CO)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-5.26,{"v":-5.4,"d":"-5.40"},{"v":0.12377068107038094,"d":"0.12"},{"v":2.999984192825325,"d":"3.00"},16,2,0,0.016,549.21,9,11,null,8.15,-2.84,{"$nulls":4},3.25,3.76,4.25,14.21,14.66,15.05,15.58,null,-8.25,-11.32,-12.411,0,"EESW"]
[28116,550.22097,"C24H34N6O7S","Asp-Lys-Trp-Cys",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-5.95,-6.39,{"v":1.098520384720955,"d":"1.10"},{"v":2.1368021929836583,"d":"2.14"},16,2,0,0.016,550.22,9,9,null,10.4,{"v":8.2,"d":"8.20"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":9.8,"d":"9.80"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-5.95,"d":"-5.950"},{"v":-6.01,"d":"-6.010"},-6.845,0,"DKWC"]
[28141,550.32273,"C25H42N8O6","Arg-Lys-Phe-Thr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-6.31,-11.11,{"v":1.995013121265312,"d":"2.00"},{"v":0.999999263665493,"d":"1.00"},18,1,0,0.016,550.32,9,11,null,11.3,{"v":10.2,"d":"10.20"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-12.04,"d":"-12.040"},{"v":-11.2,"d":"-11.200"},-9.079,0,"RKFT"]
[28179,551.27438,"C29H37N5O6","Ala-Leu-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.38,-1.18,{"v":0.11181576977811787,"d":"0.11"},{"v":1.2402532562172461,"d":"1.24"},13,3,0,0.013,551.27,7,7,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},null,null,{"v":-2.33,"d":"-2.330"},{"v":-1.99,"d":"-1.990"},-1.519,0,"ALWY"]
[28208,551.43148,"C29H62NO6P","[PC methyl(20:2)] 1-eicosyl-2-methyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040070",{"$nulls":5},"BECHJDQWSSAXPS-GDLZYMKVSA-N",{"$nulls":30},0]
[28273,553.20201,"C23H31N5O11","Asn-Glu-Glu-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.31,-6.71,{"v":0.010845859477082422,"d":"0.01"},{"v":3.2360639438656067,"d":"3.24"},17,1,0,0.016,{"v":553.2,"d":"553.20"},9,12,null,7.04,-5.96,{"$nulls":4},3.01,3.58,{"v":4.1,"d":"4.10"},9.51,14.32,14.98,15.65,null,{"v":-10.1,"d":"-10.10"},-13.06,-13.677,0,"NEEY"]
[28304,553.29003,"C29H39N5O6","Gln-Leu-Phe-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-3.05,-2.05,{"v":0.0735875562175736,"d":"0.07"},{"v":0.9999996763404391,"d":"1.00"},16,2,0,0.011,553.29,6,7,null,7.9,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-3.01,"d":"-3.010"},{"v":-2.76,"d":"-2.760"},{"v":-2.34,"d":"-2.340"},0,"QLFF"]
[28340,554.27405,"C29H38N4O7","Glu-Leu-Phe-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-1.14,-0.98,{"v":0.11181576977836806,"d":"0.11"},{"v":1.999991045616183,"d":"2.00"},16,2,0,0.011,554.27,6,8,null,8.1,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-2.37,"d":"-2.370"},{"v":-3.88,"d":"-3.880"},-4.681,0,"ELFF"]
[28404,556.17921,"C25H32O14","Deutzioside pentaacetate",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C11669","LMPR0102070034",{"$nulls":4},41179,"CZTGVICQDJFDKK-OIQLKJBESA-N","CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@@H]4C23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",-0.22,-0.22,{"v":2.2986695404024765E-13,"d":"0.00"},{"v":0,"d":"0.00"},13,0,0,{"v":0,"d":"0.000"},556.18,0,9,null,-3.8,{"v":-4.3,"d":"-4.30"},{"v":-4.8,"d":"-4.80"},{"v":-5.3,"d":"-5.30"},{"v":-6.4,"d":"-6.40"},{"$nulls":9},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},-0.216,0]
[28407,556.20753,"C27H37O10Cl","[FA methyl,oxo,hydroxy(3:0/3:0/3:0)] methyl 5S,6R,7R-triacetoxy-9-oxo-10-chloro-12S-hydroxy-10Z,14Z,17Z-prostatrienoate-cyclo[8R,12S]",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120027",{"$nulls":5},"BSCHSQOJMPJDPL-KYWLMOCBSA-N",{"$nulls":30},0]
[28472,557.35101,"C21H43N13O5","Ala-Arg-Arg-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.8,-15.14,{"v":3.0681090404657163,"d":"3.07"},{"v":0.9999974881198781,"d":"1.00"},19,0,0,{"v":0.02,"d":"0.020"},557.35,11,15,null,11.5,{"v":11,"d":"11.00"},{"v":10.5,"d":"10.50"},{"v":8.1,"d":"8.10"},{"v":-2.8,"d":"-2.80"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-14.44,"d":"-14.440"},{"v":-12.67,"d":"-12.670"},-10.721,0,"ARRR"]
[28525,559.13322,"C18H31N3O13P2","dTDP-D-desosamine",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides__Polyketide sugar unit biosynthesis","map00522+C11911","C11911",{"$nulls":4},29727,null,"FFPCARSBUVGIOB-BKRCCOPCSA-N","C[C@@H]1C[C@@H]([C@@H](O)C(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)O1)N(C)C",-3.57,-3.19,{"v":0.5000000000008605,"d":"0.50"},{"v":2.0910759200040525,"d":"2.09"},9,1,2,0.009,559.13,5,11,null,9,{"v":-3.2,"d":"-3.20"},{"v":-3.8,"d":"-3.80"},{"v":-4.2,"d":"-4.20"},{"v":-5.1,"d":"-5.10"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":12.8,"d":"12.80"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":-3.12,"d":"-3.120"},{"v":-3.12,"d":"-3.120"},-3.421,0,null,"dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose"]
[28539,559.27545,"C26H37N7O7","Glu-Lys-Phe-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.59,-8.04,{"v":1.0806082546837024,"d":"1.08"},{"v":2.000072207369014,"d":"2.00"},18,2,0,0.014,559.28,8,10,null,10.2,{"v":8.2,"d":"8.20"},{"v":6.5,"d":"6.50"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-7.24,"d":"-7.240"},{"v":-6.57,"d":"-6.570"},-7.375,0,"EKFH"]
[28584,560.25544,"C21H36N8O10","Arg-Glu-Gln-Glu",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(O)=O)C(O)=O)=O)=O)=O",-11.71,-11.23,{"v":1.0503891406544263,"d":"1.05"},{"v":2.9999838914189416,"d":"3.00"},20,0,0,0.018,560.26,10,14,null,11.28,7.77,-2.98,{"$nulls":3},2.96,3.56,{"v":4.1,"d":"4.10"},14.99,{"$nulls":4},-13.05,-14.75,-16.039,0,"REQE"]
[28646,561.26594,"C24H35N9O7","Arg-Ser-Tyr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.93,-10.29,{"v":1.0575163735503408,"d":"1.06"},{"v":1.2403312409426155,"d":"1.24"},16,2,0,0.018,561.27,10,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,{"v":3.1,"d":"3.10"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"$nulls":5},{"v":-11.03,"d":"-11.030"},{"v":-9.62,"d":"-9.620"},-8.931,0,"RSYH"]
[28671,562.16864,"C27H30O13","[Fv Hydrox] 2'-Hydroxyaurone 2'-O-glucosyl-(1'''->6'')-glucoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130022",{"$nulls":5},"QKEXFCYHIQKPSV-TXXDBYDDSA-N",{"$nulls":30},0]
[28705,562.28635,"C25H38N8O7","Arg-Gln-Pro-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-8.4,-8.54,{"v":1.0543640643670806,"d":"1.05"},{"v":1.2402535745390246,"d":"1.24"},15,1,0,0.014,562.29,8,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-9.51,"d":"-9.510"},{"v":-9.04,"d":"-9.040"},-8.401,0,"RQPY"]
[28738,563.22361,"C26H37N5O5S2","Met-Met-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.35,-2.16,{"v":0.11181576977821688,"d":"0.11"},{"v":0.9999993977745738,"d":"1.00"},14,2,0,0.009,563.22,5,6,null,8.1,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"v":18.3,"d":"18.30"},{"$nulls":3},{"v":-3.29,"d":"-3.290"},{"v":-3.01,"d":"-3.010"},-2.435,0,"MMWP"]
[28805,564.26561,"C24H36N8O8","Glu-Phe-Asn-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.68,-8.11,{"v":1.1068288910424289,"d":"1.11"},{"v":1.9999965878185242,"d":"2.00"},18,1,0,0.016,564.27,9,12,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-7.68,"d":"-7.680"},{"v":-7.74,"d":"-7.740"},-8.436,0,"EFNR"]
[28845,564.58453,"C38H76O2","eicosanyl octadecanoate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7797",{"$nulls":3},"SOCXDNMHDNVKIL-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",13.98,15.73,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,{"v":0,"d":"0.000"},564.58,0,1,null,-7,{"$nulls":13},{"v":15.73,"d":"15.730"},{"v":15.73,"d":"15.730"},15.729,0]
[28870,565.27076,"C21H39N7O11","Coelichelin",{"$nulls":4},"KEGG",null,null,"C15719",{"$nulls":6},"ZPJLQAOTGYKOBJ-OVYGPGRDSA-N","CC(C(C(=O)N(CCCC(C(=O)O)NC(=O)C(CCCN(C=O)O)N)O)NC(=O)C(CCCN(C=O)O)N)O",-8.69,{"v":-10.8,"d":"-10.80"},{"v":0.10520441483178715,"d":"0.11"},{"v":3.059000522394949,"d":"3.06"},19,0,0,0.016,565.2707551,9,13,null,7.916983987,7.473726324,-5.636942991,-5.636942991,-5.750781602,null,3.207961204,8.255399608,8.589384341,9.014982514,14.8654299,{"$nulls":3},-9.984,-8.479,-10.369,0]
[28930,566.23451,"C25H38N6O5S2","Cys-Lys-Met-Trp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-4.65,-6.17,{"v":1.0210644392205128,"d":"1.02"},{"v":1.136805529885195,"d":"1.14"},17,2,0,0.014,566.23,8,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-6.95,"d":"-6.950"},{"v":-5.95,"d":"-5.950"},-4.646,0,"CKMW"]
[28937,566.26013,"C27H34N8O6","Gln-Trp-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.01,-6.24,{"v":0.0767398654008338,"d":"0.08"},{"v":1.0000799277013825,"d":"1.00"},13,3,0,0.012,566.26,7,8,null,7.9,{"v":6.5,"d":"6.50"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-5.93,"d":"-5.930"},{"v":-4.98,"d":"-4.980"},{"v":-5.23,"d":"-5.230"},0,"QWPH"]
[29002,567.36051,"C24H45N11O5","Arg-Lys-Lys-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.96,-16.82,{"v":2.9150471737395076,"d":"2.92"},{"v":0.9999980047416661,"d":"1.00"},21,1,0,0.018,567.36,10,12,null,11.3,{"v":10.5,"d":"10.50"},{"v":9.9,"d":"9.90"},{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},null,{"v":3.3,"d":"3.30"},{"$nulls":7},{"v":-16.84,"d":"-16.840"},{"v":-14.07,"d":"-14.070"},-11.539,0,"RKKH"]
[29051,568.42803,"C40H56O2","[PR] Deoxymyxol/ ((2'S)-Plectaniaxanthin)",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C15933","LMPR01070185",{"$nulls":5},"OMJAWWPQNWDDBQ-PFLGIBGRSA-N","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@H](C(C)(C)O)O)/C)/C",9.18,9.18,{"v":1.1647445255727498E-12,"d":"0.00"},{"v":2.9349930403729114E-5,"d":"0.00"},13,0,0,0.004,568.428031,2,2,null,-3.116782069,{"v":-3.397369992,"d":"-3.40"},{"$nulls":4},{"v":13.5422221,"d":"13.54"},{"v":15.18202114,"d":"15.18"},{"$nulls":6},9.182,9.182,9.181,0,null,"Deoxymyxol"]
[29069,568.42803,"C40H56O2","[PR] Plectaniaxanthin/ (2'R)-Plectaniaxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070186",{"$nulls":5},"OMJAWWPQNWDDBQ-MKDDNQRQSA-N",{"$nulls":30},0]
[29110,569.26317,"C24H39N7O7S","Arg-Met-Thr-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.49,-7.66,{"v":1.0543640643670806,"d":"1.05"},{"v":1.2402537349082756,"d":"1.24"},17,1,0,0.016,569.26,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-8.64,"d":"-8.640"},{"v":-8.14,"d":"-8.140"},-7.493,0,"RMTY"]
[29136,570.2802,"C28H38N6O7","Asn-Lys-Phe-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.47,-7.1,{"v":0.9621742690648071,"d":"0.96"},{"v":1.284748522422061,"d":"1.28"},17,2,0,0.014,570.28,8,9,null,10.3,{"v":7,"d":"7.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-7.48,"d":"-7.480"},{"v":-6.95,"d":"-6.950"},-5.634,0,"NKFY"]
[29201,572.28193,"C25H36N10O6","Arg-Phe-Asn-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.18,-10.39,{"v":1.05751637355034,"d":"1.06"},{"v":1.000078961918177,"d":"1.00"},17,2,0,0.016,572.28,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":13.1,"d":"13.10"},{"v":15.1,"d":"15.10"},{"$nulls":5},{"v":-11.13,"d":"-11.130"},{"v":-9.72,"d":"-9.720"},-8.925,0,"RFNH"]
[29235,573.2911,"C27H39N7O7","Gln-Leu-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.87,-4.82,{"v":0.07358755636721855,"d":"0.07"},{"v":1.0000003111908053,"d":"1.00"},17,2,0,0.014,573.29,8,8,null,7.9,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-5.84,"d":"-5.840"},{"v":-5.52,"d":"-5.520"},-5.059,0,"QLWQ"]
[29268,574.27511,"C27H38N6O8","Glu-Leu-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-3.94,-3.75,{"v":0.11181576987811687,"d":"0.11"},{"v":1.999993783957796,"d":"2.00"},17,2,0,0.014,574.28,8,9,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-5.2,"d":"-5.200"},{"v":-6.63,"d":"-6.630"},{"v":-7.4,"d":"-7.400"},0,"ELWQ"]
[29331,576.14791,"C27H28O14","[Fv] Okanin 4'-(2'',4'',6''-triacetylglucoside)",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120160",{"$nulls":5},"DUPPPYFIJACNMA-NSNFELOUSA-N",{"$nulls":30},0]
[29375,577.08225,"C15H25N5O15P2","N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D- ribosyl)-4-imidazolecarboxamide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","map00340+C04916","C04916",null,null,"PHOSPHORIBULOSYL-FORMIMINO-AICAR-P",null,7090,null,"BLKFNHOCHNCLII-GHVQHMAVSA-N","NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N\\C=N\\CC(=O)[C@H](O)[C@H](O)COP(O)(O)=O",-7.8,-7.4,{"v":7.1034973137985434E-5,"d":"0.00"},{"v":3.9947078806157674,"d":"3.99"},13,1,2,0.017,577.08,10,16,null,4.8,{"v":3.9,"d":"3.90"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,null,{"v":1,"d":"1.00"},{"v":1.7,"d":"1.70"},{"v":6.1,"d":"6.10"},{"v":6.7,"d":"6.70"},{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},null,null,{"v":-7.7,"d":"-7.700"},{"v":-10.04,"d":"-10.040"},-11.731,0,null,"N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide_5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide_Phosphoribulosyl-formimino-AICAR-phosphate","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[29400,577.37002,"C27H47N9O5","Arg-Lys-Lys-Phe",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-5.88,-13.53,{"v":2.9118948645572473,"d":"2.91"},{"v":0.9999972358393519,"d":"1.00"},21,1,0,0.016,577.37,9,11,null,11.3,{"v":10.5,"d":"10.50"},{"v":9.9,"d":"9.90"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},null,{"v":3.5,"d":"3.50"},{"v":15.4,"d":"15.40"},{"$nulls":6},{"v":-13.9,"d":"-13.900"},{"v":-11.93,"d":"-11.930"},-9.472,0,"RKKF"]
[29456,578.38187,"C33H54O8","[ST hydroxy(3:0)] (5Z,7E)-(1S,3R)-1,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-3-glycoside",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020611",{"$nulls":5},"UCQHUTIFFMTBFB-DAHKFYDDSA-N",{"$nulls":30},0]
[29467,579.15026,"C30H27O12","Pelargonidin 3-(6-p-coumaroyl)glucoside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","map00942+C16368","C16368",null,null,"CPD-7384",{"$nulls":3},"VZPBBOAZFCREMQ-SHPGVJHPSA-O","C1(OC(C(C(C1O)O)O)COC(C=CC2(C=CC(=CC=2)O))=O)OC3(=CC5(=C(C=C(C=C(O=C3C4(C=CC(=CC=4)O))5)O)O))",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},8,4,0,{"v":0,"d":"0.000"},850.3,0,0,{"$nulls":18},0]
[29511,579.55905,"C37H73NO3","sphing-8(Z)-enine-19:0, ceramide",null,4,null,null,"Metacyc","Sphingolipid metabolism",{"$nulls":4},"CPD-9820",{"$nulls":3},"LCQKZDHUYPDPJZ-GYHWCHFESA-N","CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCC=CCCCCCCCCC",10.54,12.04,{"v":1.0025848921924577E-9,"d":"0.00"},{"v":4.6621315238902561E-6,"d":"0.00"},33,0,0,0.005,579.56,3,3,null,null,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":12.04,"d":"12.040"},{"v":12.04,"d":"12.040"},12.043,0]
[29574,580.50668,"C36H68O5","[GL (16:0/17:1)] 1-hexadecanoyl-2-(9Z-heptadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010014",{"$nulls":5},"CNVMYUWURZZCCS-MKNTUCMDSA-N",{"$nulls":30},0]
[29599,581.33257,"C30H43N7O5","Ile-Phe-Phe-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-0.63,-3.76,{"v":1.131820009867522,"d":"1.13"},{"v":1.0000001064619335,"d":"1.00"},17,2,0,0.012,581.33,7,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-3.14,"d":"-3.140"},{"v":-1.47,"d":"-1.470"},-0.667,0,"IFFR"]
[29636,582.33771,"C27H46N6O8","N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11481",{"$nulls":4},"NCCCNCCCCNC(=O)CC(O)(CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1)C(O)=O",-9.57,-12.29,{"v":1.3547672542859672,"d":"1.35"},{"v":1.0208563433672206,"d":"1.02"},23,1,0,0.017,582.34,10,11,null,10,{"v":8.7,"d":"8.70"},{"v":8.1,"d":"8.10"},{"v":-4.2,"d":"-4.20"},{"v":-6.3,"d":"-6.30"},null,{"v":3.5,"d":"3.50"},{"v":10.7,"d":"10.70"},{"v":11.9,"d":"11.90"},{"v":13.4,"d":"13.40"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-13,"d":"-13.000"},{"v":-10.98,"d":"-10.980"},-9.086,0]
[29666,583.22783,"C28H33N5O9","Asp-Thr-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.27,-3.33,{"v":0.13680688860446974,"d":"0.14"},{"v":2.240255937856104,"d":"2.24"},14,3,0,0.015,583.23,9,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":9.5,"d":"9.50"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-4.89,"d":"-4.890"},{"v":-6.22,"d":"-6.220"},-7.072,0,"DTWY"]
[29731,585.22572,"C28H35N5O7S","Met-Trp-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.21,-2.93,{"v":0.11181576977970277,"d":"0.11"},{"v":1.2402568420729292,"d":"1.24"},15,3,0,0.014,585.23,8,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-4.16,"d":"-4.160"},{"v":-3.7,"d":"-3.700"},-3.173,0,"MWSY"]
[29761,586.26522,"C30H34N8O5","His-Phe-Phe-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-2.72,-5.12,{"v":0.0432507905004079,"d":"0.04"},{"v":1.0001982579017819,"d":"1.00"},15,4,0,0.012,586.27,7,8,null,7.6,{"v":6.6,"d":"6.60"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-3.94,"d":"-3.940"},{"v":-2.72,"d":"-2.720"},-3.198,0,"HFFH"]
[29797,587.0666,"C16H23N5O15P2","GDP-4-keto-6-L-deoxygalactose",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C14830",null,"HMDB01391","GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE",{"$nulls":3},"PNHLMHWWFOPQLK-ZQXLIXSRSA-N","C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O",-4.23,-5.82,{"v":1.5848912059974364E-6,"d":"0.00"},{"v":2.0755440292414193,"d":"2.08"},8,2,2,0.014,587.07,8,15,null,3.2,{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.3,"d":"1.30"},{"v":1.9,"d":"1.90"},{"v":10.1,"d":"10.10"},{"v":11.8,"d":"11.80"},{"v":12.5,"d":"12.50"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},null,{"v":-8.05,"d":"-8.050"},{"v":-8.37,"d":"-8.370"},-8.405,0,{"$nulls":4},"Pbcyc",{"$nulls":3},"Humancyc"]
[29857,588.47538,"C37H64O5","DG(14:0/20:4(5Z,8Z,11Z,14Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07025",{"$nulls":4},"WUAKTBJJBHNDEY-BAGRHYESSA-N","CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCC",11.44,11.44,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},588.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.45,"d":"11.450"},{"v":11.45,"d":"11.450"},11.445,0]
[29865,588.47538,"C37H64O5","DG(18",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07330",{"$nulls":4},"CDEBMQMYQOXDIK-ZBKJKIDFSA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",11.44,11.44,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},588.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.45,"d":"11.450"},{"v":11.45,"d":"11.450"},11.445,0]
[29930,590.31044,"C33H42N4O6","I-Urobilin",null,4,null,"Metabolism of Cofactors and Vitamins","KEGG_HMDB","Porphyrin and chlorophyll metabolism","map00860+C05794","C05794",null,"HMDB04160",null,null,5843,null,"KDCCOOGTVSRCHX-RWPZCVJISA-N","CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O",1.16,0.95,{"v":9.9915851430193111E-4,"d":"0.00"},{"v":1.9999802898595749,"d":"2.00"},13,1,0,0.008,590.31,5,7,null,6,{"v":2.1,"d":"2.10"},{"v":1.5,"d":"1.50"},{"$nulls":3},{"v":3.9,"d":"3.90"},{"v":4.5,"d":"4.50"},{"v":13.8,"d":"13.80"},{"v":14.4,"d":"14.40"},{"v":16.6,"d":"16.60"},{"$nulls":3},{"v":0.3,"d":"0.300"},{"v":-2.57,"d":"-2.570"},-3.555,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[29941,590.49103,"C37H66O5","DG(16:0/18:3(6Z,9Z,12Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07104",{"$nulls":4},"YFBCIDURFTWKDQ-OGFNIKLTSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",11.81,11.81,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},33,0,0,{"v":2E-3,"d":"0.002"},590.49,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.81,"d":"11.810"},{"v":11.81,"d":"11.810"},11.806,0]
[29997,592.44916,"C39H60O4","Ubiquinol-6",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc_HMDB","ubiquinone-6 biosynthesis (eukaryotic)",{"$nulls":3},"HMDB12299","UBIQUINOL-30",null,52970,null,"DYOSCPIQEYRQEO-LPHQIWJTSA-N","COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC",11.59,11.59,{"v":3.9820259549708904E-14,"d":"0.00"},{"v":0.09216643342044621,"d":"0.09"},19,1,0,0.003,592.45,2,4,null,-4.7,{"v":-5.1,"d":"-5.10"},{"v":-5.1,"d":"-5.10"},{"v":-5.4,"d":"-5.40"},null,null,{"v":10,"d":"10.00"},{"v":11.9,"d":"11.90"},{"$nulls":6},{"v":11.59,"d":"11.590"},{"v":11.59,"d":"11.590"},11.547,0,{"$nulls":8},"Humancyc",null,"Yeastcyc"]
[30037,593.40565,"C30H60NO8P","[PC (11:0/11:0)] 1,2-diundecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010407",{"$nulls":5},"XCCDCYFQYUARAY-MUUNZHRXSA-N",{"$nulls":30},0]
[30064,594.15847,"C27H30O15","Saponarin",{"$nulls":4},"KEGG_Metacyc","isovitexin and isovitexin glycosides biosynthesis",null,"C08064",null,null,"CPD-10347","20310-89-8",null,null,"HGUVPEBGCAVWID-KETMJRJWSA-N","OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",-2.32,-2.32,{"v":1.1526183924463822E-12,"d":"0.00"},{"v":1.2037939207909656,"d":"1.20"},6,3,0,0.017,594.16,10,15,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":8.5,"d":"8.50"},{"v":9.1,"d":"9.10"},{"v":12,"d":"12.00"},{"v":12.6,"d":"12.60"},{"v":13.1,"d":"13.10"},{"v":13.6,"d":"13.60"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":-2.32,"d":"-2.320"},{"v":-2.36,"d":"-2.360"},-3.193,0,null,"Isovitexin-7-O-beta-D-glucopyranoside"]
[30129,594.53758,"C41H70O2","[ST (14:0)] cholest-5-en-3b-yl (9Z-tetradecenoate)",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01020021",{"$nulls":5},"LAMGDJMPDNVWTB-BJZZQDJASA-N",{"$nulls":30},0]
[30162,596.17412,"C27H32O15","[Fv] Butein 3,2'-diglucoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120102",{"$nulls":5},"FUXWTBSZMHFZRY-ORCRQEGFSA-N",{"$nulls":30},0]
[30196,596.38656,"C40H52O4","[PR] meso-Astaxanthin/ (3S,3'R)-Astaxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070020",{"$nulls":3},602736,null,"MQZIGYBFDRPAKN-GNBIBNSWSA-N",{"$nulls":30},0]
[30258,599.27438,"C33H37N5O6","Phe-Phe-Thr-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-1.81,-1.01,{"v":0.047726721035462855,"d":"0.05"},{"v":1.0000032168690138,"d":"1.00"},14,4,0,0.012,599.27,7,7,null,7.7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-1.79,"d":"-1.790"},{"v":-1.57,"d":"-1.570"},-1.296,0,"FFTW"]
[30287,600.41786,"C40H56O4","9'-cis-Neoxanthin",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Carotenoid biosynthesis","map00906+C13431","C13431","LMPR01070283",null,"CPD-7424","14660-91-4",31146,null,"PGYAYSRVSAJXTE-FTLOKQSXSA-N","CC(/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O",6.69,6.69,{"v":4.671600697772324e-12,"d":"0.00"},{"v":1.1575051493919829E-5,"d":"0.00"},9,0,0,0.005,600.42,3,4,null,-2.7,{"v":-2.7,"d":"-2.70"},{"v":-3.2,"d":"-3.20"},{"v":-4.3,"d":"-4.30"},null,null,{"v":14,"d":"14.00"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":6.69,"d":"6.690"},{"v":6.69,"d":"6.690"},6.692,0]
[30328,601.56936,"C37H67D5O5","[GL hydroxy(17:0/17:0)] 1,3-diheptadecanoyl-2-hydroxy-glycerol (d5)",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010312",{"$nulls":5},"WDSOLIGXMKFAGU-WJZUKHFDSA-N",{"$nulls":30},0]
[30383,604.25331,"C32H36N4O8","Glu-Phe-Phe-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-1.17,-0.97,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402464036040497,"d":"2.24"},16,3,0,0.012,604.25,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},null,null,{"v":-2.43,"d":"-2.430"},{"v":-3.83,"d":"-3.830"},-4.701,0,"EFFY"]
[30395,604.31554,"C28H44N8O5S","Ile-Met-Trp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-1.53,-4.66,{"v":1.131820009867522,"d":"1.13"},{"v":0.9999999766919695,"d":"1.00"},18,2,0,0.013,604.32,8,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-4.05,"d":"-4.050"},{"v":-2.37,"d":"-2.370"},-1.573,0,"IMWR"]
[30460,606.3404,"C33H50O10","[ST oxo(3:0)] (5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-D-glucuronide",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Steroid conjugates ",null,null,"LMST05010020",{"$nulls":5},"USYNZBLVOOXNSN-ARRWHRBTSA-N",{"$nulls":30},0]
[30467,606.52233,"C38H70O5","DG(15:0/20:2(11Z,14Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07080",{"$nulls":4},"MNZKISJSRMZONY-LCEPSDQBSA-N","CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC",12.61,12.61,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},35,0,0,{"v":2E-3,"d":"0.002"},606.52,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.61,"d":"12.610"},{"v":12.61,"d":"12.610"},12.613,0]
[30527,608.30306,"C25H40N10O8","Arg-Asp-Tyr-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.74,-10.92,{"v":2.046944360337473,"d":"2.05"},{"v":2.2402435452421097,"d":"2.24"},19,1,0,0.018,608.3,11,15,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"$nulls":5},{"v":-9.8,"d":"-9.800"},{"v":-8.12,"d":"-8.120"},-7.738,0,"RDYR"]
[30563,610.15338,"C27H30O16","quercetin-3-O-glucoside-7-O-rhamnoside",{"$nulls":4},"Metacyc","quercetin glucoside biosynthesis (Arabidopsis)",{"$nulls":4},"CPD-5521",{"$nulls":3},"OTUCXMIQUNROBJ-UHFFFAOYSA-N","CC1OC(OC2=CC3=C(C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O",-2.6,-1.37,{"v":8.502411061445721e-13,"d":"0.00"},{"v":1.244878597286874,"d":"1.24"},6,3,0,0.016,610.15,10,16,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":8.4,"d":"8.40"},{"v":9.1,"d":"9.10"},{"v":11.7,"d":"11.70"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.37,"d":"-1.370"},{"v":-1.41,"d":"-1.410"},-2.234,0]
[30618,611.29283,"C27H37N11O6","Arg-Tyr-His-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.32,-10.75,{"v":1.062216461989315,"d":"1.06"},{"v":1.2402518144282153,"d":"1.24"},17,3,0,0.016,611.29,10,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"v":-3,"d":"-3.00"},null,{"v":3.1,"d":"3.10"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":-11.22,"d":"-11.220"},{"v":-9.04,"d":"-9.040"},-8.323,0,"RYHH"]
[30659,613.23926,"C30H39N5O5S2","Met-Met-Phe-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-1.86,-0.73,{"v":0.11181576977821688,"d":"0.11"},{"v":0.9999983806347633,"d":"1.00"},17,3,0,{"v":0.01,"d":"0.010"},613.24,6,6,null,8.1,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-1.79,"d":"-1.790"},{"v":-1.59,"d":"-1.590"},{"v":-1.05,"d":"-1.050"},0,"MMFW"]
[30688,614.4699,"C42H62O3","3-heptaprenyl-4-hydroxybenzoate",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc","ubiquinone-7 biosynthesis (eukaryotic) __ ubiquinone-7 biosynthesis (prokaryotic)",{"$nulls":4},"CPD-9852",{"$nulls":3},"PEMFGDIFKKXFRG-PYHSYOTJSA-M","CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=CC(=C1)C(O)=O",11.7,12.96,{"v":7.943282347242815e-16,"d":"0.00"},{"v":1.2402331211269917,"d":"1.24"},21,1,0,0.003,614.47,2,3,null,-6.1,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":11.83,"d":"11.830"},{"v":10.08,"d":"10.080"},9.393,0]
[30726,616.13153,"C22H32FeN4O13","ferric aerobactin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2234",{"$nulls":4},"CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O",-3.03,-3.91,{"v":6.708625907795321e-14,"d":"0.00"},{"v":4.554347758091124,"d":"4.55"},19,0,0,{"v":0.01,"d":"0.010"},834.3,8,13,null,-4.2,-5.7,-5.7,{"$nulls":3},3,{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":8.1,"d":"8.10"},{"v":8.7,"d":"8.70"},{"v":13.4,"d":"13.40"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":-8.91,"d":"-8.910"},{"v":-13.18,"d":"-13.180"},-14.961,0]
[30784,618.26244,"C32H38N6O5S","Met-Trp-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-2.25,-1.06,{"v":0.11181576977811687,"d":"0.11"},{"v":0.999999466301609,"d":"1.00"},13,4,0,{"v":0.01,"d":"0.010"},618.26,6,6,null,8.1,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"v":16.5,"d":"16.50"},{"v":18.3,"d":"18.30"},null,null,{"v":-2.18,"d":"-2.180"},{"v":-1.91,"d":"-1.910"},-1.332,0,"MWWP"]
[30817,619.09281,"C17H27N5O16P2","ADP-D-glycero-D-manno-heptose",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540+C06397","C06397",null,null,"ADP-D-GLYCERO-D-MANNO-HEPTOSE","119-61-9",2343,null,"KMSFWBYFWSKGGR-RXUBOFIYSA-N","Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2OC([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",-8.28,-8.7,{"v":1.2787195303442384E-4,"d":"0.00"},{"v":2.0010053250767883,"d":"2.00"},10,2,2,0.016,619.09,10,17,null,5.1,{"v":3.3,"d":"3.30"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.9,"d":"13.90"},{"$nulls":3},{"v":-9.86,"d":"-9.860"},{"v":-10.05,"d":"-10.050"},-10.056,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[30858,620.53798,"C39H72O5","[GL (17:2/19:0)] 1-(9Z,12Z-heptadecadienoyl)-2-nonadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010058",{"$nulls":5},"AFHDGAZLEDRAOK-YSCVQLGOSA-N",{"$nulls":30},0]
[30910,621.43695,"C32H64NO8P","[PC (12:0/12:0)] 1-dodecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Metacyc_Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010430",null,"CPD-10528",{"$nulls":3},"IJFVSSZAOYLHEE-UHFFFAOYSA-N","CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC",3.06,6.24,{"v":1.0000000000000002,"d":"1.00"},{"v":0.9999999205671828,"d":"1.00"},32,0,1,{"v":2E-3,"d":"0.002"},622.44,1,4,1,-6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":6.25,"d":"6.250"},{"v":6.25,"d":"6.250"},6.246,0]
[30926,622.28635,"C30H38N8O7","Arg-Phe-Trp-Asp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-8.32,-6.25,{"v":1.0543640643670795,"d":"1.05"},{"v":1.9999192091842124,"d":"2.00"},17,3,0,0.014,622.29,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4.9,"d":"4.90"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-7.89,"d":"-7.890"},{"v":-9.18,"d":"-9.180"},{"v":-9.4,"d":"-9.400"},0,"RFWD"]
[30965,624.20542,"C29H36O15","[Fv hydroxy,dimethoxy(9:1)] 5,7-Dihydroxy-3',4'-dimethoxyflavanone 7-rutinoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140387",{"$nulls":5},"GUMSHIGGVOJLBP-JJKAAZFGSA-N",{"$nulls":30},0]
[31017,627.135,"C30H27O15","Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG","Anthocyanin biosynthesis","map00942+C16367","C16367",{"$nulls":6},"CPESTIBYQUOXSA-LHRGPQAGSA-O","C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O",2.79,2.79,{"v":1.0000000000001132,"d":"1.00"},{"v":3.2876632328404485,"d":"3.29"},8,4,0,0.016,627.1349952,10,13,1,-3.954307536,-6.222131762,-6.283760162,-6.304392038,-6.32410736,null,6.031919216,7.335636831,7.991954233,9.219473047,10.64592634,12.14509609,12.71662583,13.4152184,2.679,1.051,-2.512,0]
[31058,629.37616,"C29H47N11O5","Arg-Leu-Trp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-3.83,-8.75,{"v":2.0469443603389683,"d":"2.05"},{"v":0.9999968377323398,"d":"1.00"},19,2,0,0.016,629.38,10,12,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-7.82,"d":"-7.820"},{"v":-6.12,"d":"-6.120"},-5.272,0,"RLWR"]
[31090,631.31904,"C27H41N11O7","Arg-Trp-Asp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.22,-10.51,{"v":2.0469443603383732,"d":"2.05"},{"v":1.9999924315425388,"d":"2.00"},19,2,0,0.017,631.32,11,14,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.8,"d":"-2.80"},{"v":-3.5,"d":"-3.50"},null,{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"$nulls":6},{"v":-9.4,"d":"-9.400"},{"v":-7.71,"d":"-7.710"},-7.217,0,"RWDR"]
[31149,635.14211,"C27H29N3O13S","Aflatoxin B1exo-8,9-epoxide-GSH",null,4,null,"Lipids: Polyketides","KEGG_Lipidmaps","Aflatoxins and related substances",null,"C11278","LMPK10000005",null,null,"68385-50-2",2505,41053,"LYDBAPNRLUDIAS-NCQSKUNESA-N","COc1cc2OC3O[C@@H](SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)C3c2c2OC(=O)C3=C(CCC3=O)c12",-4.17,-4.37,{"v":0.6661394246464694,"d":"0.67"},{"v":2.0000663229525966,"d":"2.00"},12,2,0,0.009,635.14,6,13,null,9.3,{"v":-1.2,"d":"-1.20"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":3.4,"d":"3.40"},{"v":13.2,"d":"13.20"},{"v":14.3,"d":"14.30"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-6.09,"d":"-6.090"},{"v":-7.42,"d":"-7.420"},-7.695,0,null,"8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1"]
[31190,636.47538,"C41H64O5","DG(18",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07288",{"$nulls":4},"PLDSBOAPEPTUPX-VFFLDVDJSA-N","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",11.78,11.78,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},636.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.78,"d":"11.780"},{"v":11.78,"d":"11.780"},11.775,0]
[31215,638.16356,"C32H30O14","[Fv] Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120159",{"$nulls":5},"WKVRKYAYLUKIBW-GPSSJMKTSA-N",{"$nulls":30},0]
[31257,639.30435,"C35H45NO10","Protorifamycin I",null,4,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Lipidmaps","Biosynthesis of ansamycins","map01051+C12246","C12246","LMPK05000007",null,null,"69239-55-0",null,41010,"DWSNNJANRGBGNU-SMGNAMCTSA-N","C[C@H]1\\C=C/C=C(C)\\C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\\C(C)=C/C(CO)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O",1.83,1.83,{"v":6.511886431499272e-12,"d":"0.00"},{"v":1.000022072459971,"d":"1.00"},1,1,0,0.011,639.3,7,10,null,-2.6,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,{"v":6.5,"d":"6.50"},{"v":11.5,"d":"11.50"},{"v":13.9,"d":"13.90"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},{"v":1.79,"d":"1.790"},{"v":0.91,"d":"0.910"},-0.114,0]
[31311,642.41501,"C24H50N16O5","Arg-Arg-Arg-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-8.97,-18.5,{"v":3.9900293139900906,"d":"3.99"},{"v":0.9999974881198781,"d":"1.00"},23,0,0,{"v":0.02,"d":"0.020"},642.42,13,18,null,11.7,{"v":11.3,"d":"11.30"},{"v":10.9,"d":"10.90"},{"v":10.4,"d":"10.40"},{"v":7.7,"d":"7.70"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-17.56,"d":"-17.560"},{"v":-15.79,"d":"-15.790"},{"v":-13.69,"d":"-13.690"},0,"RRRR"]
[31348,644.1367,"C24H29N4O15P","factor &gamma;-F420-1",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7607",{"$nulls":4},"CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=CC2=C1C=C(O)C=C2)C(=O)NC(CCC(O)=O)C(O)=O",-1.97,-4.88,{"v":9.665235797209714e-13,"d":"0.00"},{"v":4.181315952305777,"d":"4.18"},15,3,1,0.014,644.14,9,15,null,-3.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-6,"d":"-6.00"},null,null,{"v":1.8,"d":"1.80"},{"v":3.4,"d":"3.40"},{"v":4.2,"d":"4.20"},{"v":7.3,"d":"7.30"},{"v":9.6,"d":"9.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":15.1,"d":"15.10"},{"v":-8.64,"d":"-8.640"},{"v":-12.06,"d":"-12.060"},-13.872,0]
[31389,646.2778,"C37H42O10","Gniditrin",null,4,null,null,"KEGG",null,null,"C09102",{"$nulls":3},"55306-10-0",null,null,"NEIGQRKMHFDLTK-YUPNYMRISA-N","CCC\\C=C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H](C2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1",5.06,5.06,{"v":1.1490197685858163E-12,"d":"0.00"},{"v":0.002559689934744585,"d":"0.00"},10,1,0,0.005,646.28,3,9,null,-3.1,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4.2,"d":"-4.20"},{"v":-4.4,"d":"-4.40"},null,{"v":11.6,"d":"11.60"},{"v":13.3,"d":"13.30"},{"v":14.4,"d":"14.40"},{"$nulls":5},{"v":5.06,"d":"5.060"},{"v":5.06,"d":"5.060"},5.062,0]
[31436,648.25438,"C32H36N6O9","Glu-Glu-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-2.43,-2.52,{"v":0.1237706810689355,"d":"0.12"},{"v":2.9999745868413084,"d":"3.00"},17,4,0,0.014,648.25,9,10,null,8.15,{"$nulls":5},3.34,3.83,4.32,{"v":14.5,"d":"14.50"},15.01,15.54,null,null,-5.24,-8.43,-9.604,0,"EEWW"]
[31457,648.56928,"C41H76O5","DG(20",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07364",{"$nulls":4},"PAZSROGSZMWHFZ-LWXJMYDFSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC",13.95,13.95,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":2E-3,"d":"0.002"},648.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.95,"d":"13.950"},{"v":13.95,"d":"13.950"},13.947,0]
[31492,649.46825,"C34H68NO8P","[PC (9:0/17:0)] 1-nonanoyl-2-heptadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011261",{"$nulls":5},"RWSUACOHCXFDRP-UHFFFAOYSA-N",{"$nulls":30},0]
[31548,651.34391,"C25H43N14O7","[PK] Capreomycin",null,4,null,"Lipids: Polyketides","Lipidmaps","Non-ribosomal peptide/polyketide hybrids",null,null,"LMPK14000001",{"$nulls":36},0]
[31589,654.26897,"C36H38N4O8","Phe-Tyr-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-0.77,0.14,{"v":0.04772672103420693,"d":"0.05"},{"v":1.8311627654481055,"d":"1.83"},15,4,0,0.012,654.27,8,9,null,7.7,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9,"d":"9.00"},{"v":9.5,"d":"9.50"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,{"v":-0.76,"d":"-0.760"},{"v":-0.38,"d":"-0.380"},-0.374,0,"FYYY"]
[31617,656.42613,"C35H56N6O6","Enalkiren",null,4,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07466",{"$nulls":3},"113082-98-7",null,null,"KQXVERRYBYGQJZ-WRPDIKACSA-N","COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cncn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1",1.95,-1.15,{"v":0.7992406220449236,"d":"0.80"},{"v":4.6205561900554713E-5,"d":"0.00"},18,1,0,0.009,655.42,6,9,null,9.6,{"v":2.8,"d":"2.80"},{"v":-3.2,"d":"-3.20"},{"v":-3.4,"d":"-3.40"},{"v":-4.3,"d":"-4.30"},null,{"v":13.4,"d":"13.40"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-1.04,"d":"-1.040"},{"v":-0.17,"d":"-0.170"},1.273,0,null,"A 64662"]
[31640,659.45258,"C35H66NO8P","PE(14:1(9Z)/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08858",{"$nulls":4},"ZXHZOZOKRSLOIE-HMDBOOPKSA-N","CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(O)(=O)OCCN",8.5,8.49,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},35,0,1,0.003,659.45,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":8.5,"d":"8.500"},{"v":8.36,"d":"8.360"},7.653,0,{"$nulls":8},"hsa","dme"]
[31713,663.4839,"C35H70NO8P","[PC (14:0/13:0)] 1-tetradecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010476",{"$nulls":5},"WAYDMQQYMSEHNI-UHFFFAOYSA-N",{"$nulls":30},0]
[31747,664.50668,"C43H68O5","DG(18",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07294",{"$nulls":4},"ZWECNSICXIEZID-ACRQOEDWSA-N","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",12.66,12.66,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},34,0,0,{"v":2E-3,"d":"0.002"},664.51,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.66,"d":"12.660"},{"v":12.66,"d":"12.660"},12.664,0]
[31788,666.22187,"C24H42O21","fagopyritol B3",{"$nulls":3},"Biosynthesis of Secondary Metabolites","Metacyc","B series fagopyritols biosynthesis",{"$nulls":4},"CPD-8255",{"$nulls":3},"XCUQINBMYSWRHJ-DLRKVQIZSA-N","OCC1OC(OCC2OC(OCC3OC(OC4C(O)C(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O",-10.39,-9.09,{"v":9.976311574842423e-13,"d":"0.00"},{"v":2.7441646618471807E-3,"d":"0.00"},9,0,0,0.023,666.22,15,21,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.6,"d":"13.60"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":-9.1,"d":"-9.100"},{"v":-9.1,"d":"-9.100"},-9.095,0]
[31838,668.28328,"C36H44O12","Filixic acid BBB",null,4,null,null,"KEGG",null,null,"C10693",{"$nulls":3},"4482-83-1",null,null,"CBJLTLWLKQTVHD-UHFFFAOYSA-N","CCCC(=O)C1=C(O)C(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(=O)CCC)=C3O)c(O)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O",6.65,6.64,{"v":8.03538896427299e-14,"d":"0.00"},{"v":4.940101484790002,"d":"4.94"},13,1,0,{"v":0.01,"d":"0.010"},668.28,7,12,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-6.5,"d":"-6.50"},{"v":-6.5,"d":"-6.50"},{"v":-7,"d":"-7.00"},null,{"v":5.1,"d":"5.10"},{"v":5.8,"d":"5.80"},{"v":6.8,"d":"6.80"},{"v":7.3,"d":"7.30"},{"v":7.9,"d":"7.90"},{"v":10.4,"d":"10.40"},{"v":11.7,"d":"11.70"},{"v":18.6,"d":"18.60"},{"v":5.98,"d":"5.980"},{"v":1.7,"d":"1.700"},-4.605,0,null,"Filicin"]
[31879,670.45736,"C37H67O8P","1-18:2-2-16:1-phosphatidate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8369",{"$nulls":3},"NYYJTTZVJDTSGJ-MMRWWMPCSA-L","CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(O)(O)=O",10.11,9.71,{"v":2.393369485522381e-16,"d":"0.00"},{"v":1.998008690876649,"d":"2.00"},35,0,1,0.003,670.46,2,5,null,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":9.26,"d":"9.260"},{"v":8.23,"d":"8.230"},7.112,0]
[31920,672.56928,"C43H76O5","[GL (18:2/22:2)] 1-(9Z,12Z-octadecadienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010203","HMDB07262",{"$nulls":4},"XQABSIGFGYYERB-AFRYFLNXSA-N","CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCC=CCC=CCC",14.11,14.11,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":1E-3,"d":"0.001"},672.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.11,"d":"14.110"},{"v":14.11,"d":"14.110"},14.112,0]
[31922,672.56928,"C43H76O5","[GL (20:1/20:3)] 1-(11Z-eicosenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010164","HMDB07401",{"$nulls":4},"GUCWFGHNWKOBJT-VSVXWRETSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC=CCC=CCC=CCCCCCCCC",14.11,14.11,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":1E-3,"d":"0.001"},672.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.11,"d":"14.110"},{"v":14.11,"d":"14.110"},14.112,0]
[31971,674.36662,"C37H54O11","Cimicifugoside",null,4,null,null,"KEGG",null,null,"C08935",{"$nulls":3},"66176-93-0",null,null,"XUJMHSCMPCZWOV-UJAIUVFWSA-N","C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[C@]3(C)C12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C",2.34,2.34,{"v":9.04268504637851e-13,"d":"0.00"},{"v":0.008423014044049717,"d":"0.01"},4,0,0,0.006,674.37,4,10,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.2,"d":"-4.20"},null,{"v":11.1,"d":"11.10"},{"v":12.3,"d":"12.30"},{"v":13.4,"d":"13.40"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":2.34,"d":"2.340"},{"v":2.34,"d":"2.340"},{"v":2.34,"d":"2.340"},0]
[32018,676.093143,"C22H26N6O15P2","pyridine 3-aldehyde adenine dinucleotide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1223",{"$nulls":3},"JZLSMILGWQIPMM-UHFFFAOYSA-M","NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[N+]2=CC(=CC=C2)C(=O)C=O)C(O)C1O",-10.22,-10.11,{"v":1.0001283885747856,"d":"1.00"},{"v":2.002257699132017,"d":"2.00"},12,3,2,{"v":0.01,"d":"0.010"},677.1,7,16,1,5.1,{"v":3.4,"d":"3.40"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4.2,"d":"-4.20"},null,{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":11.7,"d":"11.70"},{"v":12.6,"d":"12.60"},{"v":13.8,"d":"13.80"},{"$nulls":3},{"v":-10.75,"d":"-10.750"},{"v":-10.93,"d":"-10.930"},-10.935,0]
[32078,677.57233,"C38H80NO6P","[PE methyl(16:2/16:2)] 1,2-dihexadecyl-sn-glycero-3-phospho-N-methylethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02040011",{"$nulls":5},"DLUZETFTJHYZNV-UHFFFAOYSA-N",{"$nulls":30},0]
[32120,680.63188,"C43H84O5","DG(24:0/16:0/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07794",{"$nulls":4},"TYGGMAVESAKUGI-RWYGWLOXSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC",15.56,15.56,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},42,0,0,{"v":1E-3,"d":"0.001"},680.63,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":15.56,"d":"15.560"},{"v":15.56,"d":"15.560"},{"v":15.56,"d":"15.560"},0]
[32144,683.32921,"C34H41N11O5","Arg-Trp-Trp-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.87,-6.98,{"v":1.05751637355034,"d":"1.06"},{"v":1.0000779324430487,"d":"1.00"},17,5,0,0.015,683.33,10,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-7.67,"d":"-7.670"},{"v":-6.39,"d":"-6.390"},-5.621,0,"RWWH"]
[32171,686.25158,"C42H38O9","[Fv] Epicalyxin J",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140550",{"$nulls":3},546580,null,"VIDHFKRYBXNWLN-OMQYIVAFSA-N",{"$nulls":30},0]
[32240,690.41584,"C44H50N8","Quadrigemine A",null,4,null,null,"KEGG",null,null,"C09234",{"$nulls":3},"69937-02-6",null,null,"XRCKDTICIIHERM-UHFFFAOYSA-N","CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CCN(C)C1Nc1ccccc21",5.37,-7.01,{"v":0.05594186746673082,"d":"0.06"},{"v":4.7867306919387233E-6,"d":"0.00"},3,4,0,0.006,690.42,4,8,null,7.6,{"v":7.1,"d":"7.10"},{"v":6.6,"d":"6.60"},{"v":6.1,"d":"6.10"},{"v":-0.7,"d":"-0.70"},null,{"v":14.7,"d":"14.70"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-0.18,"d":"-0.180"},{"v":4.81,"d":"4.810"},5.349,0]
[32278,691.5152,"C37H74NO8P","[PE (12:0/20:0)] 1-dodecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010247",{"$nulls":5},"SUECAGASKWSPSA-UHFFFAOYSA-N",{"$nulls":30},0]
[32319,694.34655,"C38H50N2O10","Elatine",null,4,null,null,"KEGG",null,null,"C08681",{"$nulls":3},"26000-16-8",4768,null,"KOWWOODYPWDWOJ-LVBPXUMQSA-N","CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)C5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)C23)C14",1.74,-1.76,{"v":0.833662469188744,"d":"0.83"},{"v":1.9952623145707755E-10,"d":"0.00"},10,1,0,{"v":0,"d":"0.000"},694.35,0,10,null,9.7,{"v":-2.3,"d":"-2.30"},{"v":-3.7,"d":"-3.70"},{"v":-4.2,"d":"-4.20"},{"v":-4.5,"d":"-4.50"},null,{"v":18.7,"d":"18.70"},{"$nulls":7},{"v":-1.68,"d":"-1.680"},{"v":-0.56,"d":"-0.560"},{"v":0.94,"d":"0.940"},0,null,"Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-,_1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-"]
[32365,696.56928,"C45H76O5","DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07664",{"$nulls":4},"BNUNGIKKBWIWMY-LOGITKRASA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",14.28,14.28,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":1E-3,"d":"0.001"},696.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.28,"d":"14.280"},{"v":14.28,"d":"14.280"},14.277,0]
[32370,696.58453,"C49H76O2","CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Sterol lipids","KEGG_HMDB","Bile acid biosynthesis","map00120+C02530","C02530",null,"HMDB06733",{"$nulls":4},"VOEVEGPMRIYYKC-IWVSHIRDSA-N","CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C",14.53,14.53,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},21,0,0,{"v":0,"d":"0.000"},696.58,0,1,null,-7.1,{"$nulls":13},{"v":14.53,"d":"14.530"},{"v":14.53,"d":"14.530"},{"v":14.53,"d":"14.530"},0,{"$nulls":8},"hsa","dme"]
[32420,699.52026,"C39H74NO7P","PE(P-18:1(9Z)/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11438",{"$nulls":4},"LALFTIIBOJSVNP-OBEJFMRTSA-N","CCCCCCCCC=CCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC",10.67,10.66,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,699.52,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.67,"d":"10.670"},{"v":10.53,"d":"10.530"},9.824,0]
[32477,701.58057,"C40H79NO8","[SP (16:0)] N-(hexadecanoyl)-1-beta-glucosyl-sphinganine",null,4,null,"Lipids: Sphingolipids","Lipidmaps","Neutral glycosphingolipids",null,null,"LMSP0501AA04",{"$nulls":5},"BLGKYYVFGMKTEZ-TWQPPMLVSA-N",{"$nulls":30},0]
[32502,703.25617,"C29H37N9O12","Tetrahydropteroyltri-L-glutamate",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","homoserine and methionine biosynthesis __ methionine biosynthesis II __ methionine biosynthesis III __ superpathway of methionine biosynthesis (by sulfhydrylation) __ superpathway of methionine biosynthesis (transsulfuration)",null,"C04144",null,"HMDB12290","CPD-1301",null,9489,3682,"RXWVHRYZTWZATH-XSLAGTTESA-N","NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1",-6.9,-7.35,{"v":5.0541841491162892E-4,"d":"0.00"},{"v":4.090890809974398,"d":"4.09"},19,2,0,0.017,703.26,12,18,null,5.7,{"v":3.6,"d":"3.60"},{"v":2.7,"d":"2.70"},{"v":-2.9,"d":"-2.90"},null,null,{"v":2.1,"d":"2.10"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"$nulls":3},{"v":-12.43,"d":"-12.430"},{"v":-17.07,"d":"-17.070"},-17.643,0,null,null,"Central","Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[32545,704.63188,"C45H84O5","DG(24:1(15Z)/18:1(9Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07827",{"$nulls":4},"YWEAKUAMAAEMPP-BGUONOPZSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCCCCC",15.72,15.72,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},42,0,0,{"v":1E-3,"d":"0.001"},704.63,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":15.73,"d":"15.730"},{"v":15.73,"d":"15.730"},15.725,0]
[32609,707.24841,"C26H45NO21","Alpha-D-Manp-(1->2)-a-D-Manp-(1->2)-a-D-Manp-(1->3)-b-D-Manp-(1->4)-D-GlcNAcp",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06699",{"$nulls":4},"POROYQINIQHUGJ-APJJTYCFSA-N","CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO",-9.17,-9.17,{"v":1.1009559807923356E-12,"d":"0.00"},{"v":0.005682298192145628,"d":"0.01"},15,0,0,{"v":0.02,"d":"0.020"},707.25,14,21,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.4,"d":"11.40"},{"v":12,"d":"12.00"},{"v":12.4,"d":"12.40"},{"v":12.7,"d":"12.70"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":14.8,"d":"14.80"},{"v":-9.17,"d":"-9.170"},{"v":-9.17,"d":"-9.170"},-9.171,0]
[32610,707.28899,"C38H41N7O5S","Met-Trp-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-0.65,0.48,{"v":0.11181576977811687,"d":"0.11"},{"v":0.9999979701083237,"d":"1.00"},16,6,0,0.011,707.29,8,6,null,8.1,{"$nulls":5},{"v":3.7,"d":"3.70"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"v":16.6,"d":"16.60"},null,null,{"v":-0.58,"d":"-0.580"},{"v":-0.38,"d":"-0.380"},0.153,0,"MWWW"]
[32670,712.47029,"C46H64O6","[PR] 19'-Hexanoyloxyisomytiloxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070058",{"$nulls":5},"LIBOJHYHDLWKKI-XFTVYCRLSA-N",{"$nulls":30},0]
[32701,714.39792,"C40H58O11","Avermectin B1b monosaccharide",null,4,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522+C11965","C11965",{"$nulls":6},"NJTGMYOUKBELLQ-SVNGNTECSA-N","CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O",4.58,4.58,{"v":1.1589737761012046E-12,"d":"0.00"},{"v":3.9506823199705334E-4,"d":"0.00"},4,0,0,0.004,714.4,3,10,null,-3.4,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":12.5,"d":"12.50"},{"v":13.2,"d":"13.20"},{"v":13.8,"d":"13.80"},{"$nulls":5},{"v":4.58,"d":"4.580"},{"v":4.58,"d":"4.580"},4.584,0]
[32766,717.53085,"C39H76NO8P","PE(14:1(9Z)/20:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08866",{"$nulls":4},"HLDSVLSCMIYWMM-CAPKZEEOSA-N","CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(O)(=O)OCCN",10.64,10.63,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,717.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.64,"d":"10.640"},{"v":10.5,"d":"10.500"},9.793,0,{"$nulls":8},"hsa","dme"]
[32808,719.54651,"C39H78NO8P","[PC (13:0/18:0)] 1-tridecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010462",{"$nulls":5},"JCYHLCNGJZYTHB-UHFFFAOYSA-N",{"$nulls":30},0]
[32833,720.49414,"C38H73O10P","PG(16:0/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10571",{"$nulls":4},"NOFOTAHTYLXZNV-DCQLZOMZSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)OC[C@@H](O)CO",10.58,9.02,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},39,0,1,0.004,720.49,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":8.22,"d":"8.220"},{"v":8.2,"d":"8.200"},8.199,0]
[32891,723.52026,"C41H74NO7P","PE(P-18:1(11Z)/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11410",{"$nulls":4},"ADWDFBQPQIEGRZ-XBICFDGKSA-N","CCCCCCC=CCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC",10.84,10.83,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,723.52,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.84,"d":"10.840"},{"v":10.7,"d":"10.700"},9.989,0]
[32900,724.22147,"C33H40O18","Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside",{"$nulls":4},"KEGG",null,null,"C15582",{"$nulls":4},52143,null,"LQYJTXHCPZHHLY-AAMLXSRYSA-N","OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](OC4=C(Oc5ccccc5C4=O)c4ccccc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-3.12,-3.12,{"v":1.9530921609485336E-12,"d":"0.00"},{"v":1.5160695027872594E-3,"d":"0.00"},10,3,0,0.014,724.22,10,18,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":12,"d":"12.00"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":-3.12,"d":"-3.120"},{"v":-3.12,"d":"-3.120"},-3.123,0,null,"Flavonol_3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside"]
[32946,725.53594,"C41H76NO7P","PE(P-18:1(9Z)/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11442",{"$nulls":4},"ULUBTSXVFBWWEF-MFTBTGPPSA-N","CCCCCCCCCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC",11.2,11.19,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},39,0,1,0.003,725.54,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.2,"d":"11.200"},{"v":11.06,"d":"11.060"},10.351,0]
[33007,728.21638,"C32H40O19","[Fv] Viscumneoside V",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140437",{"$nulls":5},"HUBUCUOTSSVULF-WPWLPRNLSA-N",{"$nulls":30},0]
[33032,729.45807,"C38H68NO10P","PS(18:2(9Z,12Z)/14:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12397",{"$nulls":5},"CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC=CCCCC",8.1,7.05,{"v":0.012432735254442632,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},37,0,1,0.004,729.46,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":5.51,"d":"5.510"},{"v":4.93,"d":"4.930"},4.232,0]
[33071,730.59001,"C49H78O4","Ubiquinol",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc_HMDB","UbiquinoneBiosynthesis",{"$nulls":3},"HMDB01060","UBIQUINOL-8",null,null,5974,"FLVUMORHBJZINO-SGHXUWJISA-N","COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1O",12,12,{"v":5.278123783829022e-13,"d":"0.00"},{"v":1.5749847087580872E-4,"d":"0.00"},25,0,0,0.003,730.59,2,4,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-4.6,"d":"-4.60"},{"v":-6.5,"d":"-6.50"},null,null,{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},{"$nulls":6},{"v":12,"d":"12.000"},{"v":12,"d":"12.000"},11.998,0,{"$nulls":3},"Trypanocyc","Pbcyc",null,"Leishcyc",null,"Humancyc",null,null,"Ecocyc"]
[33099,731.54651,"C40H78NO8P","PC(18:1(11Z)/14:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08064",{"$nulls":4},"ZBQGASWGCNJQQT-WYRBGLKBSA-N","CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",7.75,9.43,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},39,0,1,{"v":0,"d":"0.000"},731.55,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.44,"d":"9.440"},{"v":9.44,"d":"9.440"},9.441,0,{"$nulls":8},"hsa","dme"]
[33167,733.56216,"C40H80NO8P","[PE (18:0/17:0)] 1-octadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010207",{"$nulls":5},"GLKTZWLMPCVLAJ-UHFFFAOYSA-N",{"$nulls":30},0]
[33206,736.24208,"C44H36N2O9","(+/-)-Bocconarborine A",null,4,null,null,"KEGG",null,null,"C12196",{"$nulls":6},"MQZDOSAHCDNWQT-JHOUSYSJSA-N","COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC",7.6,7.56,{"v":3.7932341463903642E-7,"d":"0.00"},{"v":1.000000001,"d":"1.00"},6,6,0,{"v":0,"d":"0.000"},736.24,0,11,null,2.5,{"v":1.8,"d":"1.80"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-5.8,"d":"-5.80"},{"v":1,"d":"1.00"},{"v":18,"d":"18.00"},{"$nulls":7},{"v":7.6,"d":"7.600"},{"v":7.6,"d":"7.600"},7.595,0]
[33231,737.49957,"C41H72NO8P","PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09094",{"$nulls":4},"ZKGZYXURTJFGJK-AVNRDTHESA-N","CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCCCCC",10.08,10.08,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,737.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.08,"d":"10.080"},{"v":9.94,"d":"9.940"},9.235,0,{"$nulls":8},"hsa","dme"]
[33292,741.53085,"C41H76NO8P","PC(15:0/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB07941",{"$nulls":4},"VZPPRGZNTVUBLP-UKNPSHDRSA-N","CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC",7.47,9.15,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},38,0,1,{"v":0,"d":"0.000"},741.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.16,"d":"9.160"},{"v":9.16,"d":"9.160"},9.162,0,{"$nulls":8},"hsa","dme"]
[33298,741.53085,"C41H76NO8P","PE(16:0/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08936",{"$nulls":4},"LMWFNZUKABEGHS-CISNCOODSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCCCCCCCC",10.81,10.8,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,741.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.81,"d":"10.810"},{"v":10.67,"d":"10.670"},9.959,0,{"$nulls":8},"hsa","dme"]
[33363,743.54651,"C41H78NO8P","[PE (18:1/18:1)] 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010039",{"$nulls":5},"MWRBNPKJOOWZPW-GPADLTIESA-N",{"$nulls":30},0]
[33417,745.56216,"C41H80NO8P","[PE (18:0/18:1)] 1-octadecanoyl-2-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010046",{"$nulls":5},"JQKOHRZNEOQNJE-CZIZESTLSA-N",{"$nulls":30},0]
[33430,745.59854,"C42H84NO7P","PC(P-18:0/16:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11239",{"$nulls":4},"OIICTMOQBYZCDA-LLLYXHGFSA-N","CCCCCCCCCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC",9.4,11.08,{"v":1.00000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},745.6,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.09,"d":"11.090"},{"v":11.09,"d":"11.090"},11.085,0]
[33472,747.57781,"C41H82NO8P","[PC (20:0/13:0)] 1-eicosanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010999",{"$nulls":5},"CJNXCVHAGWTVKV-LDLOPFEMSA-N",{"$nulls":30},0]
[33537,750.54109,"C40H79O10P","[PG (17:0/17:0)] 1,2-diheptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerols",null,null,"LMGP04010021",{"$nulls":5},"ZBVHXVKEMAIWQQ-AIQPRDSRSA-N",{"$nulls":30},0]
[33562,751.55159,"C43H78NO7P","PE(20:3(5Z,8Z,11Z)/P-18:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09347",{"$nulls":4},"SSRFBEKXNQSNLN-PWQUOMSQSA-N","CCCCCCC=CCCCCCCCCC=CO[C@H](COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",11.73,11.72,{"v":0.05935094310278351,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,751.55,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.73,"d":"11.730"},{"v":11.59,"d":"11.590"},10.879,0,{"$nulls":8},"hsa","dme"]
[33597,753.53085,"C42H76NO8P","PC(14:1(9Z)/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB07915",{"$nulls":4},"MGHZJKXUBUUNJR-PCBJBAEXSA-N","CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",7.56,9.23,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},38,0,1,{"v":0,"d":"0.000"},753.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.24,"d":"9.240"},{"v":9.24,"d":"9.240"},9.244,0,{"$nulls":8},"hsa","dme"]
[33629,754.5595,"C43H78O10","1-18:1-2-16:1-monogalactosyldiacylglycerol",null,4,null,null,"Metacyc","glycolipid desaturation",{"$nulls":4},"CPD-2188",{"$nulls":3},"RVTDOBUXLKASID-AUIMQSQNSA-N","CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCCCCCCCC",8.59,10.4,{"v":1.6560402392985663E-12,"d":"0.00"},{"v":6.9863229682404833E-4,"d":"0.00"},37,0,0,0.005,754.56,4,8,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.1,"d":"-4.10"},null,{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":10.4,"d":"10.400"},{"v":10.4,"d":"10.400"},10.397,0]
[33693,757.19799,"C36H37O18","pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7150",{"$nulls":3},"MEMZMPQVDCOPFS-KGPKZXAWSA-N","C1(OC(C(C(C1O)O)O)COC(C=CC2(C=C(C(=CC=2)O)O))=O)OC3(C=C(C=C4(O=C(C(=CC=34)OC5(C(C(C(C(O5)CO)O)O)O))C6(C=CC(=CC=6)O)))O)",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},11,4,0,{"v":0,"d":"0.000"},849.3,0,0,{"$nulls":18},0]
[33736,757.56216,"C42H80NO8P","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010596",{"$nulls":5},"JLPULHDHAOZNQI-AKMCNLDWSA-N",{"$nulls":30},0]
[33761,759.48389,"C43H70NO8P","PE(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09137",{"$nulls":4},"LAXOJOQXUPOBND-HSHOEZBASA-N","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",9.89,9.88,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},37,0,1,0.003,759.48,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.89,"d":"9.890"},{"v":9.75,"d":"9.750"},9.038,0,{"$nulls":8},"hsa","dme"]
[33818,761.49957,"C43H72NO8P","PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08979",{"$nulls":4},"PMUXXFUNXMXIFC-OOPCQFHCSA-N","CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",10.25,10.24,{"v":0.05935094310276778,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,761.5,2,5,null,7.8,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.25,"d":"10.250"},{"v":10.11,"d":"10.110"},{"v":9.4,"d":"9.400"},0,{"$nulls":8},"hsa","dme"]
[33828,761.49957,"C43H72NO8P","PE(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09391",{"$nulls":4},"AQDRRHLIQNDRRO-POCITVHKSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",10.25,10.24,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,761.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.25,"d":"10.250"},{"v":10.11,"d":"10.110"},{"v":9.4,"d":"9.400"},0,{"$nulls":8},"hsa","dme"]
[33877,762.71014,"C49H94O5","DG(24:1(15Z)/22:0/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07840",{"$nulls":4},"UPVGABFSGSPFCU-SDEAOELPSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC",17.87,17.87,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},47,0,0,{"v":1E-3,"d":"0.001"},762.71,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":17.87,"d":"17.870"},{"v":17.87,"d":"17.870"},17.865,0]
[33935,765.53088,"C43H76NO8P","PE(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09165",{"$nulls":4},"FGAIGMYJGVYYEI-GYEARLHBSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",10.97,10.96,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,765.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.97,"d":"10.970"},{"v":10.83,"d":"10.830"},10.124,0,{"$nulls":8},"hsa","dme"]
[33960,765.56724,"C44H80NO7P","PC(P-16:0/20:4(8Z,11Z,14Z,17Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11221",{"$nulls":4},"FYYVVICAMXUASI-YEHIGFSXSA-N","CCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",8.84,10.52,{"v":1.00000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},39,0,1,{"v":0,"d":"0.000"},765.57,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.53,"d":"10.530"},{"v":10.53,"d":"10.530"},10.526,0]
[33998,767.54651,"C43H78NO8P","PE(20:1(11Z)/18:3(9Z,12Z,15Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09260",{"$nulls":4},"YOMRACGWJSDOIN-ZJCFFPDTSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC",11.34,11.33,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},41,0,1,0.003,767.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.33,"d":"11.330"},{"v":11.19,"d":"11.190"},10.486,0,{"$nulls":8},"hsa","dme"]
[34027,768.39054,"C35H56N6O13","coprogen unloaded (no Fe(III))",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2262",{"$nulls":4},"CC(=O)NC(CCN(O)C(=O)C=C(C)CCO)CC(=O)OCCC(C)=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O",-4,-2.7,{"v":3.2882650686760165E-10,"d":"0.00"},{"v":1.7807182483552606,"d":"1.78"},25,0,0,{"v":0.01,"d":"0.010"},768.39,8,12,null,-0.5,{"v":-1.9,"d":"-1.90"},{"v":-5.5,"d":"-5.50"},{"v":-5.5,"d":"-5.50"},{"v":-5.5,"d":"-5.50"},null,{"v":8.3,"d":"8.30"},{"v":8.8,"d":"8.80"},{"v":9.3,"d":"9.30"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"v":15.5,"d":"15.50"},{"v":17.1,"d":"17.10"},null,{"v":-2.7,"d":"-2.700"},{"v":-2.75,"d":"-2.750"},-3.935,0]
[34092,771.57781,"C43H82NO8P","[PE (20:0/18:2)] 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Metacyc_Lipidmaps_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350","LMGP02010125","HMDB09225","CPD-8383",{"$nulls":3},"CLPMAPXZURYSNH-CNBLIUODSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC",12.06,12.05,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},43,0,1,0.003,771.58,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.06,"d":"12.060"},{"v":11.92,"d":"11.920"},{"v":11.21,"d":"11.210"},0,{"$nulls":8},"hsa","dme"]
[34123,771.61419,"C44H86NO7P","PC(P-18:1(9Z)/18:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11307",{"$nulls":4},"ZOTYCHIFTCFAHC-KOUVQCMKSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC=CCCCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",9.92,11.6,{"v":1.00000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},42,0,1,{"v":0,"d":"0.000"},771.61,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.61,"d":"11.610"},{"v":11.61,"d":"11.610"},11.612,0]
[34159,773.53594,"C45H76NO7P","PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09710",{"$nulls":4},"VMCLUUPLLQFCRY-VJIHGULMSA-N","CCCCCCC=CCCCCCCCCC=CO[C@H](COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.53,11.52,{"v":0.05935094310278351,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},39,0,1,0.003,773.54,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.53,"d":"11.530"},{"v":11.39,"d":"11.390"},10.682,0,{"$nulls":8},"hsa","dme"]
[34223,775.55159,"C45H78NO7P","PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09678",{"$nulls":4},"MKBJNHCATMRUSP-GTTJCIGDSA-N","CCCCCCCCC=CCCCCCCC=CO[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.89,11.88,{"v":0.05935094310278351,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,775.55,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.89,"d":"11.890"},{"v":11.75,"d":"11.750"},11.044,0,{"$nulls":8},"hsa","dme"]
[34226,775.55159,"C45H78NO7P","PE(P-18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11426",{"$nulls":4},"KDXMXWCPOUBKJJ-GUTIQBPVSA-N","CCCCCCCCC=CCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC",11.89,11.88,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,775.55,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.89,"d":"11.890"},{"v":11.75,"d":"11.750"},11.044,0]
[34291,777.53085,"C44H76NO8P","PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08237",{"$nulls":4},"PJFKKIKARAUHQB-PMGQXJSISA-N","CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC",7.72,9.4,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},38,0,1,{"v":0,"d":"0.000"},777.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.41,"d":"9.410"},{"v":9.41,"d":"9.410"},{"v":9.41,"d":"9.410"},0,{"$nulls":8},"hsa","dme"]
[34344,779.54651,"C44H78NO8P","PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08656",{"$nulls":4},"AJLDCHCYUANNSO-WMUBFXSWSA-N","CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.08,9.76,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},39,0,1,{"v":0,"d":"0.000"},779.55,0,4,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.77,"d":"9.770"},{"v":9.77,"d":"9.770"},9.772,0,{"$nulls":8},"hsa","dme"]
[34358,780.466,"C42H68O13","Saikosaponin A",null,4,null,null,"KEGG",null,null,"C08975",{"$nulls":3},"20736-09-8",null,null,"KYWSCMDFVARMPN-MSSMMRRTSA-N","C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O",1.4,1.4,{"v":4.087270478758389e-12,"d":"0.00"},{"v":1.7153016063864684E-3,"d":"0.00"},6,0,0,{"v":0.01,"d":"0.010"},780.47,8,13,null,-2.8,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},null,{"v":11.9,"d":"11.90"},{"v":12.5,"d":"12.50"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":1.4,"d":"1.400"},{"v":1.4,"d":"1.400"},1.395,0]
[34403,781.56216,"C44H80NO8P","[PC (18:2/18:2)] 1,2-di-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010927",{"$nulls":5},"YOGHMRPFWPTTQK-OILZCJRVSA-N",{"$nulls":30},0]
[34465,784.49211,"C42H68N6O6S","Dolastatin 10",null,4,null,null,"KEGG",null,null,"C11280",{"$nulls":3},"110417-88-4",null,null,"OFDNQWIFNXBECV-UHFFFAOYSA-N","CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C",5.07,1.59,{"v":0.09090921724351521,"d":"0.09"},{"v":2.496445316343875E-6,"d":"0.00"},21,2,0,0.003,784.49,2,8,null,8,{"v":2.1,"d":"2.10"},{"v":-0.4,"d":"-0.40"},{"v":-1.4,"d":"-1.40"},{"v":-2.4,"d":"-2.40"},null,{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":2.58,"d":"2.580"},{"v":4.35,"d":"4.350"},5.023,0]
[34490,785.52068,"C42H76NO10P","PS(16:0/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12360",{"$nulls":5},"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC",9.88,8.83,{"v":0.012432735254442632,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},41,0,1,0.004,785.52,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":7.29,"d":"7.290"},{"v":6.71,"d":"6.710"},{"v":6.01,"d":"6.010"},0]
[34524,785.59346,"C44H84NO8P","[PC (18:1/18:1)] 1,2-di-(14Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010853",{"$nulls":5},"JTTIOBYCKZYCLW-YHXTXCGESA-N",{"$nulls":30},0]
[34557,785.62982,"C45H88NO7P","PE(P-18:0/22:1(13Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11389",{"$nulls":4},"RKRYLPRHFNWQBD-NAPHWOKNSA-N","CCCCCCCCCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC",13.7,13.69,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},45,0,1,0.003,785.63,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.7,"d":"13.700"},{"v":13.56,"d":"13.560"},12.853,0]
[34624,787.60911,"C44H86NO8P","[PC (18:0/18:1)] 1-octadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010758",{"$nulls":5},"XCUILKQVAFWKTJ-FBJPSVBBSA-N",{"$nulls":30},0]
[34664,789.53088,"C45H76NO8P","PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09462",{"$nulls":4},"PJIPMLNJEVXIQT-GAHWLXSHSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",11.14,11.13,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,789.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.14,"d":"11.140"},{"v":11,"d":"11.000"},10.289,0,{"$nulls":8},"hsa","dme"]
[34689,789.62476,"C44H88NO8P","[PC (12:0/24:0)] 1-dodecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010449",{"$nulls":5},"IIKFGPGQHMMADZ-HUESYALOSA-N",{"$nulls":30},0]
[34749,791.54651,"C45H78NO8P","PE(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09588",{"$nulls":4},"FNRCOPKWZNIALY-SPCOIMRYSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCC=CCC",11.5,11.49,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},41,0,1,0.003,791.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.5,"d":"11.500"},{"v":11.36,"d":"11.360"},10.651,0,{"$nulls":8},"hsa","dme"]
[34756,791.56763,"C42H82NO10P","[PS (18:0/18:0)] 1,2-dioctadecanoyl-sn-glycero-3-phosphoserine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps_HMDB","Glycerophosphoserines",null,null,"LMGP03010036","HMDB12378",{"$nulls":4},"TZCPCKNHXULUIY-RGULYWFUSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC",10.96,9.91,{"v":0.012432735254442632,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},44,0,1,0.004,791.57,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":8.37,"d":"8.370"},{"v":7.79,"d":"7.790"},7.096,0]
[34821,793.59854,"C46H84NO7P","PC(20:4(8Z,11Z,14Z,17Z)/P-18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08489",{"$nulls":4},"LHWOPLZFGPHCMJ-AMFPDOHCSA-N","CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",9.73,11.41,{"v":1.000000000000016,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},793.6,0,4,1,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.42,"d":"11.420"},{"v":11.42,"d":"11.420"},11.415,0,{"$nulls":8},"hsa","dme"]
[34870,795.57781,"C45H82NO8P","PC(22:4(7Z,10Z,13Z,16Z)/15:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08625",{"$nulls":4},"LQQPLTOJFHDGGJ-LITGPGMESA-N","CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.89,10.57,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},795.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.58,"d":"10.580"},{"v":10.58,"d":"10.580"},10.578,0,{"$nulls":8},"hsa","dme"]
[34888,796.52545,"C44H77O10P","PG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10596",{"$nulls":4},"LVQOWSPRPQUBPY-MCQYTGMZSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",11.79,10.24,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},41,0,1,0.004,796.53,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.44,"d":"9.440"},{"v":9.42,"d":"9.420"},9.418,0]
[34929,798.54109,"C44H79O10P","PG(18:1(11Z)/20:3(5Z,8Z,11Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10623",{"$nulls":4},"YJSQCVAZUKVLFB-XNROCPBCSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COP(O)(=O)OC[C@@H](O)CO",12.16,10.61,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},42,0,1,0.004,798.54,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.81,"d":"9.810"},{"v":9.78,"d":"9.780"},{"v":9.78,"d":"9.780"},0]
[34955,799.64551,"C46H90NO7P","PC(20:0/P-18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08294",{"$nulls":4},"AUALMVXSBBFVSO-MOVUKYBSSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC",10.81,12.49,{"v":1.000000000000016,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},44,0,1,{"v":0,"d":"0.000"},799.65,0,4,1,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.5,"d":"12.500"},{"v":12.5,"d":"12.500"},12.501,0,{"$nulls":8},"hsa","dme"]
[35020,802.47614,"C38H76O13P2","PGP(16:0/16:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13472",{"$nulls":5},"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC",10.81,7.41,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},42,0,2,{"v":0.005,"d":"0.0050"},802.95,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},6.057,{"v":5.15,"d":"5.150"},{"v":3.94,"d":"3.940"},0]
[35054,803.64041,"C45H90NO8P","[PE (20:0/20:0)] 1,2-dieicosanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350","LMGP02010031","HMDB09229",{"$nulls":4},"KPHQJKTZXVNUHH-VZUYHUTRSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC",13.67,13.66,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},47,0,1,{"v":2E-3,"d":"0.002"},803.64,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.67,"d":"13.670"},{"v":13.53,"d":"13.530"},12.823,0,{"$nulls":8},"hsa","dme"]
[35087,804.67843,"C57H88O2","2-decaprenyl-6-methoxyphenol",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc","ubiquinone-10 biosynthesis (eukaryotic) __ ubiquinone-10 biosynthesis (prokaryotic)",{"$nulls":4},"CPD-9865",null,50774,null,"FYLLWSGFAAQKHU-GBBROCKZSA-N","COC1=CC=CC(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C1O",16.36,18.18,{"v":2.053253646518426e-14,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},30,1,0,{"v":1E-3,"d":"0.001"},804.68,1,2,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":18.18,"d":"18.180"},{"v":18.18,"d":"18.180"},18.113,0]
[35150,807.57781,"C46H82NO8P","PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08081",{"$nulls":4},"BHFJAGXKWFRMSK-ZUSAGPHLSA-N","CCCCCC=CCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.97,10.65,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},807.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.66,"d":"10.660"},{"v":10.66,"d":"10.660"},10.661,0,{"$nulls":8},"hsa","dme"]
[35194,809.59346,"C46H84NO8P","PC(18:1(11Z)/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08080",{"$nulls":4},"ILTMNYOFBVFSJD-NIUYMHGESA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC",9.33,11.01,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},42,0,1,{"v":0,"d":"0.000"},809.59,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.02,"d":"11.020"},{"v":11.02,"d":"11.020"},11.023,0,{"$nulls":8},"hsa","dme"]
[35219,810.44018,"C42H66O15","Dianoside A",null,4,null,null,"KEGG",null,null,"C08941",{"$nulls":3},"91652-87-8",null,null,"YYXPXYDYZRXSJH-BEVNDZSHSA-N","CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",1.75,1.68,{"v":1.901429749294487E-12,"d":"0.00"},{"v":1.0017745888707408,"d":"1.00"},8,0,0,0.011,810.44,9,14,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":4.3,"d":"4.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":0.51,"d":"0.510"},{"v":-1.23,"d":"-1.230"},-1.755,0]
[35275,813.45107,"C41H67NO15","Leucomycin A4",null,4,null,null,"KEGG",null,null,"C14057",{"$nulls":3},"18361-46-1",null,null,"XVTMRUKLMXPAKO-RXUUKHTDSA-N","CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C",2.93,-0.52,{"v":0.07358755616845199,"d":"0.07"},{"v":2.3905192271401622E-4,"d":"0.00"},14,0,0,0.004,813.45,3,13,null,7.9,{"v":-1.3,"d":"-1.30"},{"v":-3.3,"d":"-3.30"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":12.7,"d":"12.70"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":18.4,"d":"18.40"},{"v":19,"d":"19.00"},{"$nulls":3},{"v":0.57,"d":"0.570"},{"v":2.31,"d":"2.310"},2.896,0]
[35286,813.53088,"C47H76NO8P","PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09663",{"$nulls":4},"OFUYRANTFBERIU-UDJYKACNSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.3,11.3,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,{"v":2E-3,"d":"0.002"},813.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.3,"d":"11.300"},{"v":11.16,"d":"11.160"},10.454,0,{"$nulls":8},"hsa","dme"]
[35330,814.32593,"C38H54O19","crocetin gentiobiosylglucosyl ester",{"$nulls":4},"KEGG_Metacyc","crocetin esters biosynthesis",null,"C17513",null,null,"CPD-8665",{"$nulls":3},"CZSBHMFVVLYIQQ-DRVLGOCHSA-N","CC(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",-1.94,-1.44,{"v":1.1009559807923356E-12,"d":"0.00"},{"v":3.029319046449415E-3,"d":"0.00"},17,0,0,0.014,814.33,11,17,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.7,"d":"11.70"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":13.9,"d":"13.90"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":-1.44,"d":"-1.440"},{"v":-1.44,"d":"-1.440"},-1.441,0]
[35393,816.75708,"C53H100O5","estolide",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12262",{"$nulls":4},"CCCCCCCCCC(CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCC(C)=O)OC(=O)CCCCCCCC=CCCCCCCCC",17.19,19.07,{"v":3.557403309384817e-16,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},49,0,0,{"v":0,"d":"0.000"},816.76,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":19.07,"d":"19.070"},{"v":19.07,"d":"19.070"},19.071,0]
[35418,817.65606,"C46H92NO8P","[PC (20:0/18:0)] 1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260+C00157","C00157","LMGP01011004","HMDB08267",{"$nulls":4},"PFDOAXXOABJINJ-USYZEHPZSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC",10.78,12.46,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},46,0,1,{"v":0,"d":"0.000"},817.66,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.47,"d":"12.470"},{"v":12.47,"d":"12.470"},{"v":12.47,"d":"12.470"},0,{"$nulls":8},"hsa","dme"]
[35455,818.73634,"C52H98O6","[GL (16:0/16:0/17:1)] 1,2-dihexadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010022",{"$nulls":5},"VYYGQDOPVVYUKW-UKFBYESTSA-N",{"$nulls":30},0]
[35485,819.61419,"C48H86NO7P","PC(o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13422",{"$nulls":5},"CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC",9.88,11.56,{"v":1.0000000000000726,"d":"1.00"},{"v":0.9999999275564092,"d":"1.00"},42,0,1,{"v":0,"d":"0.0000"},820.17,0,4,1,-4.14,-7.06,{"$nulls":4},1.86,{"$nulls":7},11.569,11.569,11.569,0]
[35550,823.60913,"C47H86NO8P","PE(20:0/22:4(7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09240",{"$nulls":4},"CKFHBKOKIQZFQD-BDYBUHBBSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(O)(=O)OCCN",13.11,13.1,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},45,0,1,{"v":2E-3,"d":"0.002"},823.61,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.11,"d":"13.110"},{"v":12.97,"d":"12.970"},12.264,0,{"$nulls":8},"hsa","dme"]
[35580,824.55676,"C46H81O10P","PG(18:0/22:5(7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10613",{"$nulls":4},"VERJFSNAZVEOPC-IFCQHGPPSA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC",12.68,11.13,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},43,0,1,0.004,824.56,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":10.33,"d":"10.330"},{"v":10.31,"d":"10.310"},10.308,0]
[35617,826.47614,"C40H76O13P2","PGP(18:1(9Z)/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13533",{"$nulls":5},"CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCC=C/CCCCCC",10.98,7.58,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},42,0,2,0.0048,826.97,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},6.222,5.315,4.105,0]
[35676,828.49177,"C40H78O13P2","1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate",null,4,null,null,"KEGG",null,null,"C13885",{"$nulls":6},"BKRKPWQBIFVASS-ZCXUNETKSA-N","CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC",11.34,7.94,{"v":3.9835681550819806E-13,"d":"0.00"},{"v":2.9968675179229365,"d":"3.00"},43,0,2,0.005,828.49,4,8,null,-3.4,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":1.4,"d":"1.40"},{"v":2,"d":"2.00"},{"v":6.5,"d":"6.50"},{"v":13.7,"d":"13.70"},{"$nulls":4},{"v":6.58,"d":"6.580"},{"v":5.68,"d":"5.680"},4.467,0,null,"1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol_3'-phosphate"]
[35684,828.70788,"C48H97N2O6P","[SP (25:0)] N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine",null,4,null,"Lipids: Sphingolipids","Lipidmaps","Ceramide phosphocholines (sphingomyelins)",null,null,"LMSP03010027",{"$nulls":5},"JONXXLXMISNQNG-BXMSAMRLSA-N",{"$nulls":30},0]
[35749,830.73634,"C53H98O6","TG(16:1(9Z)/16:0/18:1(11Z))[iso6]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10423",{"$nulls":4},"TVENQJOAVIJNCV-WMKGZJNJSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC",19.09,19.09,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},50,0,0,{"v":0,"d":"0.000"},830.74,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.09,"d":"19.090"},{"v":19.09,"d":"19.090"},19.089,0]
[35760,831.57781,"C48H82NO8P","[PC (18:1/22:6)] 1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260+C00157","C00157","LMGP01010914","HMDB08123",{"$nulls":4},"FPEVDFOXMCHLKL-KFDYCXSYSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC",9.14,10.82,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},831.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.83,"d":"10.830"},{"v":10.83,"d":"10.830"},10.826,0,{"$nulls":8},"hsa","dme"]
[35816,832.75199,"C53H100O6","[GL (16:0/17:0/17:0)] 1-hexadecanoyl-2-heptadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010028",{"$nulls":5},"IXKKDPJAFZUXSF-OMAKRZPHSA-N",{"$nulls":30},0]
[35856,834.52582,"C43H79O13P","PI(16:1(9Z)/18:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09800",{"$nulls":4},"KUIWITMEUHJWDB-IZGNVWOTSA-N","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O",9.16,7.56,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},38,0,1,0.007,834.53,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":6.81,"d":"6.810"},{"v":6.78,"d":"6.780"},6.783,0]
[35883,835.60911,"C48H86NO8P","PC(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08218",{"$nulls":4},"YMTXWKKZUPUPPG-KCLVDFFQSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC",9.86,11.54,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},43,0,1,{"v":0,"d":"0.000"},835.61,0,4,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.55,"d":"11.550"},{"v":11.55,"d":"11.550"},{"v":11.55,"d":"11.550"},0,{"$nulls":8},"hsa","dme"]
[35948,837.62476,"C48H88NO8P","[PC (20:2/20:2)] 2-(2E,4E-eicosadienoyl)-3-(2E,4E-eicosadienoyl)-sn-glycero-1-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011046",{"$nulls":5},"FTJJKOSTFOXMIZ-QIEMXPGYSA-N",{"$nulls":30},0]
[35981,839.64041,"C48H90NO8P","PC(20:0/20:3(5Z,8Z,11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08277",{"$nulls":4},"DRLPGXPQVTVTPF-WZCTXQQESA-N","CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",10.58,12.26,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},45,0,1,{"v":0,"d":"0.000"},839.64,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.27,"d":"12.270"},{"v":12.27,"d":"12.270"},12.274,0,{"$nulls":8},"hsa","dme"]
[36015,841.50618,"C43H73N2O14","[PK] Spiramycin",null,4,null,"Lipids: Polyketides","Lipidmaps","Macrolides and lactone polyketides",null,null,"LMPK04000005",{"$nulls":5},"HQKJVXPZSGRXCT-NUFLVFHKSA-N",{"$nulls":30},0]
[36077,843.67171,"C48H94NO8P","[PC (18:1/22:0)] 1-(9E-octadecenoyl)-2-docosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010881",{"$nulls":5},"VKFMYKGEBZVPJU-YYADALCUSA-N",{"$nulls":30},0]
[36106,845.61458,"C46H88NO10P","1-22:0-2-18:1-phosphatidylserine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8404",{"$nulls":3},"KFQGFVMICAOVBD-NKFKGCMQSA-M","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC",11.06,11.33,{"v":0.012432735254442643,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},47,0,1,0.004,845.61,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":9.79,"d":"9.790"},{"v":9.21,"d":"9.210"},8.512,0]
[36147,847.60913,"C49H86NO8P","PE(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09507",{"$nulls":4},"GVEPBCYVPDPMLO-JRXWFAPSSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",13.28,13.27,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},45,0,1,{"v":2E-3,"d":"0.002"},847.61,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.28,"d":"13.280"},{"v":13.14,"d":"13.140"},12.429,0,{"$nulls":8},"hsa","dme"]
[36202,850.47614,"C42H76O13P2","PGP(18:1(9Z)/18:3(9Z,12Z,15Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13539",{"$nulls":5},"CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC",11.14,7.74,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},42,0,2,0.0047,850.99,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},6.388,{"v":5.48,"d":"5.480"},{"v":4.27,"d":"4.270"},0]
[36214,851.13635,"C25H40N7O18P3S","3-acetoacetyl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"3-ACETOACETYL-COA",{"$nulls":4},"CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N",-7.17,-8.38,{"v":1.2838857436455514E-4,"d":"0.00"},{"v":4.037286932290967,"d":"4.04"},22,2,3,0.011,851.14,9,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":10.4,"d":"10.40"},{"$nulls":3},{"v":-10.34,"d":"-10.340"},{"v":-11.92,"d":"-11.920"},-12.785,0]
[36279,853.152,"C25H42N7O18P3S","3-Hydroxybutanoyl-CoA",{"$nulls":4},"KEGG",null,null,"C05116",{"$nulls":4},1541,null,"QHHKKMYHDBRONY-LRJFFYKASA-N","CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12",-7.32,-8.77,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},22,2,3,0.012,853.15,10,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-10.73,"d":"-10.730"},{"v":-12.31,"d":"-12.310"},-13.151,0]
[36286,853.30634,"C32H55NO25","Lacto-n-fucopentaoseI",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06705",{"$nulls":4},"DTVXXTISAIGIBA-GZPGEGJMSA-N","C[C@@H]1O[C@@H](OC2[C@H](OC3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",-9.89,-9.89,{"v":9.239974671667945e-13,"d":"0.00"},{"v":5.903411650527041E-3,"d":"0.01"},17,0,0,0.019,853.31,16,25,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.2,"d":"13.20"},{"v":13.6,"d":"13.60"},{"v":14.1,"d":"14.10"},{"v":-9.89,"d":"-9.890"},{"v":-9.89,"d":"-9.890"},-9.894,0]
[36346,855.57782,"C50H82NO8P","PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08515",{"$nulls":4},"QXFLCSRGTJSRSB-FHXFQLHXSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",9.3,10.98,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},855.58,0,4,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.99,"d":"10.990"},{"v":10.99,"d":"10.990"},10.991,0,{"$nulls":8},"hsa","dme"]
[36382,856.75199,"C55H100O6","[GL (17:0/17:1/18:2)] 1-heptadecanoyl-2-(9Z-heptadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010106",{"$nulls":5},"NPAHFGCGWUHGQY-QBNSGYKLSA-N",{"$nulls":30},0]
[36437,858.5387,"C42H84O13P2","PGP(18:0/18:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13504",{"$nulls":5},"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC",12.59,9.19,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},46,0,2,0.0047,859.06,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},7.835,6.928,5.718,0]
[36478,859.70301,"C49H98NO8P","[PC (23:0/18:0)] 1-tricosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011130",{"$nulls":5},"RTDPFBUNOKWLKL-QZNUWAOFSA-N",{"$nulls":30},0]
[36507,860.78329,"C55H104O6","[GL (16:1/18:0/18:0)] 1-(9Z-hexadecenoyl)-2,3-dioctadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561+C00422","C00422","LMGL03010082","HMDB05421",{"$nulls":3},4781,"CDKITPQUODTFLF-FQFQCYJKSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC",20.34,20.34,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},53,0,0,{"v":0,"d":"0.000"},860.78,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.34,"d":"20.340"},{"v":20.34,"d":"20.340"},20.341,0,{"$nulls":8},"hsa","dme"]
[36545,862.55713,"C45H83O13P","PI(18:1(11Z)/18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09825",{"$nulls":4},"FTAJUMMOKVEZBE-BPSMPOADSA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC",10.05,8.45,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},40,0,1,0.007,862.56,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":7.69,"d":"7.690"},{"v":7.67,"d":"7.670"},7.672,0]
[36603,865.3157,"C44H51NO17","Cassinine",null,4,null,null,"KEGG",null,null,"C09934",{"$nulls":3},"62948-58-7",null,null,"DSIMUNJDGBYLQE-NGZMAJMFSA-N","CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]3(O[C@@]4(C)COC(=O)c3cccnc13)[C@@H]2C",3.05,2.99,{"v":3.9810706298367762E-7,"d":"0.00"},{"v":0,"d":"0.00"},15,2,0,{"v":0,"d":"0.000"},865.32,0,10,null,2.6,{"v":-4.3,"d":"-4.30"},{"v":-6.3,"d":"-6.30"},{"v":-6.7,"d":"-6.70"},{"v":-7,"d":"-7.00"},{"$nulls":9},{"v":3.05,"d":"3.050"},{"v":3.05,"d":"3.050"},3.046,0]
[36635,866.73634,"C56H98O6","[GL (17:0/18:2/18:3)] 1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010222",{"$nulls":5},"YKYBJYBGJSSOPS-BAIMUXHHSA-N",{"$nulls":30},0]
[36676,868.75199,"C56H100O6","[GL (17:2/18:0/18:0)] 1-(9Z,12Z-heptadecadienoyl)-2,3-di-(9Z-octadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010187",{"$nulls":5},"BMSDHYZLQWTKSQ-LSJAAEOESA-N",{"$nulls":30},0]
[36727,871.14143,"C28H40N7O17P3S","S-Benzoate coenzyme A",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Benzoate degradation via CoA ligation__Ethylbenzene degradation","map00360+C00512","C00512",null,"HMDB02252","BENZOYLCOA","6756-74-7",8952,6574,"VEVJTUNLALKRNO-VBDPZXIHSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1",-5.1,-6.55,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},21,3,3,{"v":0.01,"d":"0.010"},871.14,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-8.51,"d":"-8.510"},{"v":-10.09,"d":"-10.090"},-10.934,0,null,"Benzoyl-CoA","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[36743,872.2123630000001,"C39H40N2O21","celosianin I",{"$nulls":4},"Metacyc","superpathway of betalain biosynthesis __ amaranthin biosynthesis",{"$nulls":4},"CPD-8675",{"$nulls":3},"VYAFZESLHLWKCS-AHJBFHQGSA-L","OCC1OC(OC2=CC3=C(C=C2O)[N+](=CC=C2CC(NC(=C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(OC2OC(C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)=O)C(O)C1O",-4.65,-4.78,{"v":1.000000000000006,"d":"1.00"},{"v":5.083976775473746,"d":"5.08"},14,2,0,0.014,873.22,12,21,1,-5.3,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":1.4,"d":"1.40"},{"v":2.7,"d":"2.70"},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":8.4,"d":"8.40"},{"v":9.4,"d":"9.40"},{"v":18.7,"d":"18.70"},{"v":19.7,"d":"19.70"},{"v":-10.03,"d":"-10.030"},{"v":-13.75,"d":"-13.750"},-14.828,0]
[36782,873.71866,"C50H100NO8P","[PC (17:0/25:0)] 1-heptadecanoyl-2-pentacosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010723",{"$nulls":5},"AZEHGGBGTLWBHT-UHFFFAOYSA-N",{"$nulls":30},0]
[36834,876.42291,"C39H54N15O9","Neuromedin C 1-8",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB13019",null,"157623-03-5",{"$nulls":3},"CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(N)=O",-6.63,-10.82,{"v":0.08611191404804082,"d":"0.09"},{"v":0.005507587432536216,"d":"0.01"},24,4,0,0.0148,876.94,13,11,null,7.9,7,6.42,{"$nulls":3},11.51,11.89,12.18,12.47,12.85,{"$nulls":3},-9.942,-7.324,{"v":-6.66,"d":"-6.660"},0]
[36875,877.18838,"C28H46N7O17P3S","5-Methylhex-4-enoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Geraniol degradation","map00281+C16470","C16470",{"$nulls":6},"BEYYLHUMFMWPLH-AXEMQUGESA-N","CC(=CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C",-5.24,-6.69,{"v":1.1768101873610434E-4,"d":"0.00"},{"v":3.999329409387482,"d":"4.00"},23,2,3,{"v":0.01,"d":"0.010"},877.1883733,9,17,null,5.062066378,3.36761204,-3.870255717,-7.028104838,null,null,0.813679411,1.833404518,2.67877118,5.962582184,12.60795283,{"$nulls":3},-8.646,-10.229,-11.072,0]
[36907,878.73634,"C57H98O6","[GL (16:0/18:3/20:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010394",{"$nulls":5},"RCTFSXXAFDXOOG-ZHQRDAHOSA-N",{"$nulls":30},0]
[36966,880.75199,"C57H100O6","TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10459",{"$nulls":4},"GOEUQPTVSLNGLY-SIPJYBKGSA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC",19.78,19.78,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},51,0,0,{"v":0,"d":"0.000"},880.75,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.78,"d":"19.780"},{"v":19.78,"d":"19.780"},19.782,0]
[37007,882.76764,"C57H102O6","[GL (17:1/18:3/19:0)] 1-(9Z-heptadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-nonadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010332",{"$nulls":5},"ZJDDEUYNBIOFRR-QWTRSRHNSA-N",{"$nulls":30},0]
[37032,884.5415,"C47H81O13P","PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09795",{"$nulls":4},"HNDKJAKTGIPBNM-YTQFFZBCSA-N","CCCCCC=CCC=CCC=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O",9.85,8.25,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},39,0,1,0.007,884.54,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":7.5,"d":"7.500"},{"v":7.48,"d":"7.480"},7.475,0]
[37074,884.78329,"C57H104O6","[GL (16:0/16:1/22:2)] 1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010417",{"$nulls":5},"GLPSWGYMFAIAQL-FOBTXRDNSA-N",{"$nulls":30},0]
[37128,886.79894,"C57H106O6","[GL (16:1/18:0/20:1)] 1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561+C00422","C00422","LMGL03010235","HMDB05424",{"$nulls":4},"MMEBJAFEPYJMGH-MOJLPSOPSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC",20.87,20.87,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},54,0,0,{"v":0,"d":"0.000"},886.8,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.87,"d":"20.870"},{"v":20.87,"d":"20.870"},20.868,0,{"$nulls":8},"hsa","dme"]
[37165,887.73431,"C51H102NO8P","[PC (21:0/22:0)] 1-heneicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011074",{"$nulls":5},"QBLXLMCDYZRFOA-UHFFFAOYSA-N",{"$nulls":30},0]
[37206,888.81459,"C57H108O6","[GL (16:0/17:0/21:0)] 1-(9Z-hexadecenoyl)-2-heptadecanoyl-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010322",{"$nulls":5},"MGUYNDGSMHIGEB-YWGGJCCTSA-N",{"$nulls":30},0]
[37253,890.73634,"C58H98O6","[GL (16:0/17:0/22:6)] 1-hexadecanoyl-2-(9Z-heptadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010714",{"$nulls":5},"ASHYPKAQBLSNHV-FBODCSNYSA-N",{"$nulls":30},0]
[37273,891.67169,"C52H94NO8P","PC(20:4(8Z,11Z,14Z,17Z)/24:1(15Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08487",{"$nulls":4},"RTLKZHPZDAOHIP-UBNNJMENSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",11.64,13.32,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},47,0,1,{"v":0,"d":"0.000"},891.67,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.33,"d":"13.330"},{"v":13.33,"d":"13.330"},13.328,0,{"$nulls":8},"hsa","dme"]
[37308,892.75199,"C58H100O6","[GL (16:0/17:0/22:6)] 1-hexadecanoyl-2-heptadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010648",{"$nulls":5},"AFOLAZWOEZYEBM-PNXBFWNTSA-N",{"$nulls":30},0]
[37364,895.703,"C52H98NO8P","PC(24:0/20:3(5Z,8Z,11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08770",{"$nulls":4},"CJQYOTZFGCMSNR-OLURFXTCSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC",12.36,14.04,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},49,0,1,{"v":0,"d":"0.000"},895.7,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14.05,"d":"14.050"},{"v":14.05,"d":"14.050"},14.052,0,{"$nulls":8},"hsa","dme"]
[37405,897.71866,"C52H100NO8P","[PC (22:1/22:1)] 1,2-di-(13Z-docosenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260+C00157","C00157","LMGP01011110","HMDB08578",{"$nulls":4},"SDEURMLKLAEUAY-JFSPZUDSSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",12.72,14.4,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},50,0,1,{"v":0,"d":"0.000"},897.72,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14.41,"d":"14.410"},{"v":14.41,"d":"14.410"},14.414,0,{"$nulls":8},"hsa","dme"]
[37433,898.79894,"C58H106O6","[GL (17:2/18:0/20:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z-octadecenoyl)-3-eicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010339",{"$nulls":5},"PQBIPDNXIMHJPU-VZZVIXIFSA-N",{"$nulls":30},0]
[37456,899.66153,"C50H94NO10P","1-26:0-2-18:2-phosphatidylserine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8412",{"$nulls":3},"AVAZXVGXHIJYLL-UVHDZWHOSA-M","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCC=CCC=CCCCCC",12.38,12.75,{"v":0.012432735254442643,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},50,0,1,0.003,899.66,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":11.21,"d":"11.210"},{"v":10.62,"d":"10.620"},9.929,0]
[37529,902.22189,"C34H43N6O21P","coenzyme &alpha;-F420-3",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7613",{"$nulls":4},"CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=CC2=C1C=C(O)C=C2)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O)C(O)=O",-3.78,-7.02,{"v":2.521886431508951e-13,"d":"0.00"},{"v":6.181230206802875,"d":"6.18"},25,3,1,0.014,902.22,13,21,null,-3.6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"v":3.1,"d":"3.10"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":4.5,"d":"4.50"},{"v":7.3,"d":"7.30"},{"v":9.6,"d":"9.60"},{"v":13.1,"d":"13.10"},{"v":-13.7,"d":"-13.700"},{"v":-20.24,"d":"-20.240"},-22.683,0]
[37563,902.83024,"C58H110O6","[GL (18:0/18:0/19:0)] 1-octadecanoyl-2-(9Z-octadecenoyl)-3-nonadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010334",{"$nulls":5},"NAOSZALBTBBMRV-GTJVTHKGSA-N",{"$nulls":30},0]
[37604,904.75199,"C59H100O6","[GL (17:1/17:2/22:4)] 1-(9Z-heptadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010848",{"$nulls":5},"UEFHPULXOPHERN-MFGOGSKMSA-N",{"$nulls":30},0]
[37654,906.76764,"C59H102O6","[GL (17:0/17:2/22:4)] 1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010777",{"$nulls":5},"GZAIKJXWYOICMN-PORNBJKXSA-N",{"$nulls":30},0]
[37695,908.78329,"C59H104O6","[GL (17:0/17:2/22:3)] 1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010638",{"$nulls":5},"UBKOHMJMAXISBN-ATNVLDGBSA-N",{"$nulls":30},0]
[37736,910.64516,"C55H91O8P","decaprenyl-phosphoryl-&beta;-D-ribose",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12040",{"$nulls":4},"CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OC1OC(CO)C(O)C1O",12.35,12.45,{"v":1.3393369485511866E-12,"d":"0.00"},{"v":1.0005183299315186,"d":"1.00"},33,0,1,0.004,910.65,4,6,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":1.6,"d":"1.60"},{"v":12.3,"d":"12.30"},{"v":13.8,"d":"13.80"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":11.89,"d":"11.890"},{"v":11.88,"d":"11.880"},11.874,0]
[37738,910.66866,"C59H90O7","Thermocryptoxanthin-13",null,4,null,null,"KEGG",null,null,"C15954",{"$nulls":6},"JEEGARLDXJKPPW-LTDAZHCASA-N","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CCCCCCCCCC(C)C)O)O)O)C)/C)/C",{"v":13.4,"d":"13.40"},{"v":13.4,"d":"13.40"},{"v":6.424155635550505e-13,"d":"0.00"},{"v":6.7596334341250266E-4,"d":"0.00"},25,0,0,0.003,910.6686552,3,6,null,-3.649085098,-3.678638328,-3.947537381,-4.074930666,-4.939574374,null,12.21216607,13.21480793,14.73630621,{"$nulls":5},13.396,13.396,13.396,0]
[37787,912.57275,"C49H85O13P","PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09919",{"$nulls":4},"JKBGMGRETGIHEV-LHACAUHCSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O",10.74,9.14,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},41,0,1,0.007,912.57,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":8.39,"d":"8.390"},{"v":8.37,"d":"8.370"},8.364,0]
[37834,914.49219,"C43H80O16P2","PIP(16:0/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09926",{"$nulls":4},"GGTCSXOVHHAZTG-UXQBZAKQSA-N","CCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",9.04,5.38,{"v":7.982049259873938e-13,"d":"0.00"},{"v":2.9988342881580343,"d":"3.00"},40,0,2,0.008,914.49,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":4.23,"d":"4.230"},{"v":3.08,"d":"3.080"},2.042,0]
[37894,915.289915,"C36H50N7O19P","methenyl-tetrahydrosarcinapterin",{"$nulls":4},"Metacyc","methyl-coenzyme M oxidation to CO2",{"$nulls":4},"CPD-11",{"$nulls":3},"QGOKDCXFEPTZCX-PBDRTIRUSA-K","CC1C2C(C)NC3=C(C(=O)N=C(N)N3)[N+]2=CN1C1=CC=C(CC(O)C(O)C(O)COC2OC(COP(O)(=O)OC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O)C(O)C2O)C=C1",-6.44,-9.51,{"v":1.0000000282814667,"d":"1.00"},{"v":4.996513493303996,"d":"5.00"},22,2,1,0.014,916.3,13,22,1,1.4,{"v":0.5,"d":"0.50"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,null,{"v":2,"d":"2.00"},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":4.4,"d":"4.40"},{"v":6.6,"d":"6.60"},{"v":12.3,"d":"12.30"},{"v":13.9,"d":"13.90"},null,{"v":-14.63,"d":"-14.630"},{"v":-20.01,"d":"-20.010"},-21.268,0]
[37935,916.75199,"C60H100O6","[GL (17:0/18:3/22:5)] 1-heptadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011147",{"$nulls":5},"UBUIEAUNWCKHJN-CFZGWPIOSA-N",{"$nulls":30},0]
[37959,917.21968,"C31H50N7O17P3S","Geranoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Geraniol degradation","map00281+C01920","C01920",null,null,"CPD-1827",null,5330,null,"FWLPCGPDGSQPGT-INWWUXCZSA-N","CC(C)=CCC\\C(C)=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12",-3.88,-5.32,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},24,2,3,{"v":0.01,"d":"0.010"},917.22,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-7.28,"d":"-7.280"},{"v":-8.87,"d":"-8.870"},-9.708,0,null,"cis-Geranyl-CoA"]
[37986,918.76764,"C60H102O6","[GL (17:2/20:2/20:3)] 1-(9Z,12Z-heptadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010865",{"$nulls":5},"RXWUKTUTTKVNEV-GTXOQDAUSA-N",{"$nulls":30},0]
[38055,920.78329,"C60H104O6","[GL (17:0/18:0/22:4)] 1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010992",{"$nulls":5},"AKNZUZRTEOFAGJ-WGVHKXSKSA-N",{"$nulls":30},0]
[38093,922.79894,"C60H106O6","[GL (17:0/18:2/22:3)] 1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010837",{"$nulls":5},"GFCCYYWSDQIQBH-FBSMQNFNSA-N",{"$nulls":30},0]
[38134,924.72069,"C61H96O6","TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10510",{"$nulls":4},"ACBQPKXRQKGWDK-ZPRUNIPGSA-N","CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC",19.39,19.39,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},49,0,0,{"v":0,"d":"0.000"},924.72,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.39,"d":"19.390"},{"v":19.39,"d":"19.390"},19.389,0]
[38180,926.63183,"C55H92O7P2","Undecaprenyl diphosphate",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_HMDB","Peptidoglycan biosynthesis","map00550+C03543","C03543",null,"HMDB01469",null,"31867-59-1",9863,3706,"NTXGVHCCXVHYCL-RDQGWRCRSA-N","CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O",16.89,14.75,{"v":0,"d":"0.00"},{"v":2.9754949974402627,"d":"2.98"},35,0,2,0.003,926.63,3,5,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":7.4,"d":"7.40"},{"$nulls":5},{"v":12.48,"d":"12.480"},{"v":11.85,"d":"11.850"},10.601,0]
[38185,926.73634,"C61H98O6","[GL (18:3/20:3/20:4)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011317",{"$nulls":5},"NZUGCIOVOJPZOH-MDITXENNSA-N",{"$nulls":30},0]
[38235,928.75199,"C61H100O6","[GL (18:2/20:3/20:4)] 1-(9Z,12Z-octadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011240",{"$nulls":5},"KTQJKDYCGLGVKD-YTMABGHZSA-N",{"$nulls":30},0]
[38292,929.78126,"C54H108NO8P","[PE (24:0/25:0)] 1-tetracosanoyl-2-pentacosanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010086",{"$nulls":5},"BYOCQIYDXISPGE-UHFFFAOYSA-N",{"$nulls":30},0]
[38317,930.76764,"C61H102O6","[GL (16:0/20:3/22:5)] 1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011376",{"$nulls":5},"SXPNDSDJCAMVGC-YHZDBAQESA-N",{"$nulls":30},0]
[38360,932.78329,"C61H104O6","[GL (18:3/20:0/20:4)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-eicosanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011091",{"$nulls":5},"KHDITCSMGCKKMC-DQKWXDKHSA-N",{"$nulls":30},0]
[38424,934.79894,"C61H106O6","[GL (16:0/20:5/22:0)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011192",{"$nulls":5},"IXUSYSTUUMOVAF-MHYPJPEVSA-N",{"$nulls":30},0]
[38425,934.79894,"C61H106O6","[GL (16:0/20:4/22:0)] 1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011193",{"$nulls":5},"IORHWEVOWYUXPG-CUWDCKLISA-N",{"$nulls":30},0]
[38485,936.81459,"C61H108O6","[GL (16:0/20:0/22:4)] 1-hexadecanoyl-2-(11Z-eicosenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011139",{"$nulls":5},"CRLFGNHEFRZUBL-IJDLNFBZSA-N",{"$nulls":30},0]
[38516,938.73634,"C62H98O6","[GL (17:0/20:5/22:5)] 1-(9Z-heptadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011753",{"$nulls":5},"ONPKEBIXUMTXKU-QNVPXRIISA-N",{"$nulls":30},0]
[38581,940.75199,"C62H100O6","[GL (17:0/20:4/22:6)] 1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011689",{"$nulls":5},"BWTVFLNFMLGHIC-ZEDWRISXSA-N",{"$nulls":30},0]
[38623,942.52344,"C45H84O16P2","PIP(18:1(9Z)/18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09974",{"$nulls":4},"ISKUBHYPLQMTBH-HTTWJMIOSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",9.92,6.27,{"v":7.982049259873938e-13,"d":"0.00"},{"v":2.9988342881580343,"d":"3.00"},42,0,2,0.007,942.52,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":5.12,"d":"5.120"},{"v":3.97,"d":"3.970"},2.931,0]
[38648,942.86154,"C61H114O6","[GL (18:0/18:2/22:0)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-docosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010897",{"$nulls":5},"VTHDNMHRPKXWMZ-VCHSCQONSA-N",{"$nulls":30},0]
[38706,944.87719,"C61H116O6","[GL (16:0/20:0/22:0)] 1-(9Z-hexadecenoyl)-2-eicosanoyl-3-docosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010824",{"$nulls":5},"VKUAEAODWAXDET-ZKVGIWGASA-N",{"$nulls":30},0]
[38715,944.87719,"C61H116O6","[GL (18:0/19:0/21:0)] 1-(9Z-octadecenoyl)-2-nonadecanoyl-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011033",{"$nulls":5},"ROHSIXGAUODFBA-FBXRAONGSA-N",{"$nulls":30},0]
[38761,946.89284,"C61H118O6","[GL (18:0/19:0/21:0)] 1-octadecanoyl-2-nonadecanoyl-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010960",{"$nulls":5},"QHWVQOIWQSXRRV-QPUWJJAWSA-N",{"$nulls":30},0]
[38822,950.73634,"C63H98O6","[GL (18:3/20:4/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Triradylglycerols",null,null,"LMGL03012023","HMDB10515",{"$nulls":4},"HDVLWZUIDQAXDZ-YSJMQRGUSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",19.92,19.92,{"v":3.6224424322506984E-16,"d":"0.00"},{"v":0,"d":"0.00"},50,0,0,{"v":0,"d":"0.000"},950.74,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.92,"d":"19.920"},{"v":19.92,"d":"19.920"},19.916,0]
[38847,950.83024,"C62H110O6","[GL (17:0/20:0/22:4)] 1-(9Z-heptadecenoyl)-2-eicosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011295",{"$nulls":5},"PUHRYEBWGILDSY-UOBRLAKXSA-N",{"$nulls":30},0]
[38886,952.75199,"C63H100O6","[GL (16:0/22:4/22:6)] 1-(9Z-hexadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012087",{"$nulls":5},"DQYVDSPZECGLKR-DMALIGSMSA-N",{"$nulls":30},0]
[38914,952.84589,"C62H112O6","[GL (16:0/21:0/22:3)] 1-(9Z-hexadecenoyl)-2-heneicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011428",{"$nulls":5},"KMHUWESJGXIKQO-YHUHXTOSSA-N",{"$nulls":30},0]
[38982,956.53312,"C46H72N10O12","Cyanopeptolin A",{"$nulls":4},"KEGG",null,null,"C15742",{"$nulls":6},"XKZZUWLVOGBTLH-UHFFFAOYSA-N","CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C",-5.33,-2.46,{"v":0.9844135449763644,"d":"0.98"},{"v":1.000044092222694,"d":"1.00"},18,1,0,0.009,956.5331178,9,14,null,10.80043023,-2.936837713,-3.462258441,{"$nulls":3},3.664360622,13.39591827,14.21032054,14.73620884,15.27805218,{"$nulls":3},-4.063,-5.508,-5.052,0]
[39021,956.87719,"C62H116O6","[GL (18:0/20:0/21:0)] 1-(9Z-octadecenoyl)-2-(11Z-eicosenoyl)-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011180",{"$nulls":5},"DWJFPKSQJAWKHS-SMNUNCILSA-N",{"$nulls":30},0]
[39046,958.79894,"C63H106O6","[GL (20:0/20:3/20:5)] 1-eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011551",{"$nulls":5},"DEGARZFHWKYSKY-DQYOWWGJSA-N",{"$nulls":30},0]
[39107,960.81459,"C63H108O6","[GL (18:0/20:5/22:0)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011643",{"$nulls":5},"CLKXZBOCERZTFN-UVSCZJQCSA-N",{"$nulls":30},0]
[39113,960.81459,"C63H108O6","[GL (18:2/20:0/22:4)] 1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011675",{"$nulls":5},"UMYZGEDKBWBFQA-UYHCHYCGSA-N",{"$nulls":30},0]
[39178,962.83024,"C63H110O6","[GL (17:2/21:0/22:4)] 1-(9Z,12Z-heptadecadienoyl)-2-heneicosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011813",{"$nulls":5},"UICIIYJVWPAVGD-SKPQVXJNSA-N",{"$nulls":30},0]
[39232,964.84589,"C63H112O6","[GL (18:0/20:2/22:2)] 1-(9Z-octadecenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011591",{"$nulls":5},"PIZKEXJUEDRGCV-VOYVFTIKSA-N",{"$nulls":30},0]
[39245,965.27719,"C33H58N7O18P3S","(S)-3-Hydroxydodecanoyl-CoA",null,null,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Fatty acid elongation in mitochondria__Fatty acid metabolism","map00062+C05262","C05262",null,"HMDB03936","CPD0-2107",null,396,36644,"IJFLXRCJWPKGKJ-AGWWUHEJSA-N","CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12",-3.68,-5.13,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},30,2,3,{"v":0.01,"d":"0.010"},965.28,10,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-7.09,"d":"-7.090"},{"v":-8.67,"d":"-8.670"},-9.517,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[39287,966.86154,"C63H114O6","[GL (18:0/20:3/22:0)] 1-octadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011422",{"$nulls":5},"MJEBHXWSLTWPCM-BRTGUBACSA-N",{"$nulls":30},0]
[39352,970.55475,"C47H88O16P2","PIP(18:1(15Z)/20:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09969",{"$nulls":4},"JWGWABWZMACJHR-UWRIDJATSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",10.81,7.16,{"v":7.982049259873938e-13,"d":"0.00"},{"v":2.9988342881580343,"d":"3.00"},44,0,2,0.007,970.55,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":6.01,"d":"6.010"},{"v":4.86,"d":"4.860"},{"v":3.82,"d":"3.820"},0]
[39377,970.89284,"C63H118O6","[GL (20:0/20:0/20:0)] 1-eicosanoyl-2,3-di-(11Z-eicosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561+C00422","C00422","LMGL03011079","HMDB05418",{"$nulls":4},"QPNVLDQSHXVPMG-JMYPUKFOSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC",23.54,23.54,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},60,0,0,{"v":0,"d":"0.000"},970.89,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":23.54,"d":"23.540"},{"v":23.54,"d":"23.540"},23.535,0,{"$nulls":8},"hsa","dme"]
[39412,972.81459,"C64H108O6","[GL (19:0/20:5/22:3)] 1-nonadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011929",{"$nulls":5},"XNTZNKHGHHEHQX-DCBRJJRYSA-N",{"$nulls":30},0]
[39444,973.28227,"C35H58N7O17P3S","5-cis-8-cis-Tetradecadienoyl-CoA",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB02288",{"$nulls":3},6595,"MJBZUCVXTFUVFY-MURFETPASA-N","CCCCCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N",-2.29,-3.74,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},30,2,3,0.009,973.28,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-5.7,"d":"-5.700"},{"v":-7.28,"d":"-7.280"},-8.121,0]
[39508,976.84589,"C64H112O6","[GL (17:0/22:3/22:3)] 1-heptadecanoyl-2,3-di-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011720",{"$nulls":5},"GJLFDNRFPVLZNE-BNAHWKKFSA-N",{"$nulls":30},0]
[39551,978.76764,"C65H102O6","TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10546",{"$nulls":4},"ZUNWODIBMWYUGB-SQSZVPJQSA-N","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",20.81,20.81,{"v":3.6224424322506984E-16,"d":"0.00"},{"v":0,"d":"0.00"},52,0,0,{"v":0,"d":"0.000"},978.77,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.81,"d":"20.810"},{"v":20.81,"d":"20.810"},20.805,0]
[39576,979.52994,"C46H83N3O15P2","[GP (16:0/18:0/2:0/2:0)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","CDP-Glycerols",null,null,"LMGP13010002",{"$nulls":5},"SUOOPPGQEZMSRO-PAKZJQHWSA-N",{"$nulls":30},0]
[39633,982.79894,"C65H106O6","[GL (20:3/20:4/22:3)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012113",{"$nulls":5},"INLJTRRMVXRCFT-NWOPEQKCSA-N",{"$nulls":30},0]
[39643,982.79894,"C65H106O6","[GL (20:0/20:3/22:6)] 1-(11Z-eicosenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012204",{"$nulls":5},"JPKFIYBZCCTFSZ-XHWBYJPVSA-N",{"$nulls":30},0]
[39692,984.81459,"C65H108O6","[GL (18:0/22:3/22:5)] 1-(9Z-octadecenoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012187",{"$nulls":5},"WRKDQHVEHNVJLR-ALNBRXLKSA-N",{"$nulls":30},0]
[39750,986.83024,"C65H110O6","[GL (18:3/22:0/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012189",{"$nulls":5},"JVGBCYKBEMFOFZ-DXYHKZAHSA-N",{"$nulls":30},0]
[39775,988.84589,"C65H112O6","[GL (20:0/20:5/22:0)] 1-(11Z-eicosenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011986",{"$nulls":5},"SQDWMTIVEDWBGH-LFZOSQGSSA-N",{"$nulls":30},0]
[39813,990.86154,"C65H114O6","[GL (20:2/20:4/22:0)] 1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-docosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011917",{"$nulls":5},"MYDOGIDLRSODOO-IYAMHWEUSA-N",{"$nulls":30},0]
[39842,992.87719,"C65H116O6","[GL (20:0/20:0/22:3)] 1,2-di-(11Z-eicosenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011798",{"$nulls":5},"JWTIQDXWGVDPOC-LDMODJSYSA-N",{"$nulls":30},0]
[39907,996.47412,"C43H83O19P3","PIP2(18:0/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10060",{"$nulls":4},"SNWHXJLJAIUYCO-GQTHYMFFSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.27,3.39,{"v":5.985786944905454e-13,"d":"0.00"},{"v":4.997813929017719,"d":"5.00"},43,0,3,0.008,996.47,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":1.94,"d":"1.940"},{"v":-0.55,"d":"-0.550"},-2.408,0]
[39938,998.48981,"C43H85O19P3","PIP2(16:0/18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10035",{"$nulls":4},"YWQDMMFQDDLESQ-NXVRDOABSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.64,3.75,{"v":5.985786944905454e-13,"d":"0.00"},{"v":4.997813929017719,"d":"5.00"},44,0,3,0.008,998.49,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":2.31,"d":"2.310"},{"v":-0.19,"d":"-0.190"},-2.046,0]
[39974,1000.84589,"C66H112O6","[GL (19:0/22:3/22:5)] 1-nonadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012322",{"$nulls":5},"RIJLPKGKYQHEKM-QFGRJBBESA-N",{"$nulls":30},0]
[40038,1004.87719,"C66H116O6","[GL (20:0/21:0/22:6)] 1-eicosanoyl-2-heneicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012294",{"$nulls":5},"DHNDNQAHNRHGNU-DMWGLHOXSA-N",{"$nulls":30},0]
[40041,1005.17821,"C36H46N7O19P3S","Naphthyl-2-methylene-succinyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","map00624+C14117","C14117",{"$nulls":6},"GZNYDKAZGJZRED-QEVJJUAOSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccc2ccccc2c1",-4.06,-5.59,{"v":1.2787195257650828E-4,"d":"0.00"},{"v":4.998984579727972,"d":"5.00"},24,4,3,{"v":0.01,"d":"0.010"},1005.18,10,19,null,5.1,{"v":3.3,"d":"3.30"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":4.2,"d":"4.20"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":-8.8,"d":"-8.800"},{"v":-12.09,"d":"-12.090"},-13.394,0]
[40106,1008.81459,"C67H108O6","[GL (20:3/22:2/22:6)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012506",{"$nulls":5},"ATKUUTFEKAJEAS-NEOMLOFDSA-N",{"$nulls":30},0]
[40159,1012.84589,"C67H112O6","[GL (20:2/22:0/22:6)] 1-(11Z,14Z-eicosadienoyl)-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012434",{"$nulls":5},"ZDJFUJBCLDPOAC-MVBJAKBLSA-N",{"$nulls":30},0]
[40173,1013.87516,"C60H120NO8P","[PC (26:0/26:0)] 1-hexacosanoyl-2-hexacosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011199",{"$nulls":5},"OMKCPUXMNAEJHZ-UHFFFAOYSA-N",{"$nulls":30},0]
[40218,1017.34511,"C45H61O26","curcumin 4',4''-O-&beta;-D-digentiobioside",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-6626",{"$nulls":4},"C1(C(C(C(C(O1)COC2(C(C(C(C(O2)CO)O)O)O))O)O)O)OC3(=C(C=C(C=C3)C=CC(C=C(O)C=CC6(C=C(OC)C(OC4(OC(C(C(C4O)O)O)COC5(OC(C(C(C5O)O)O)CO)))=CC=6))=O)OC)",-4.32,-4.32,{"v":8.503637768493469e-13,"d":"0.00"},{"v":0.018909433120839588,"d":"0.02"},19,2,0,0.018,830.3,15,26,null,-3.7,-3.7,-3.7,-3.9,-3.9,null,10.8,{"v":11.7,"d":"11.70"},{"v":12.1,"d":"12.10"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.5,"d":"13.50"},{"v":13.9,"d":"13.90"},{"v":14.4,"d":"14.40"},{"v":-4.32,"d":"-4.320"},{"v":-4.32,"d":"-4.320"},-4.325,0]
[40280,1020.90849,"C67H120O6","[GL (21:0/21:0/22:5)] 1,2-diheneicosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012456",{"$nulls":5},"AJFMJBLBUHBJNR-SISDEPQGSA-N",{"$nulls":30},0]
[40305,1022.92414,"C67H122O6","[GL (20:0/22:2/22:2)] 1-eicosanoyl-2,3-di-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012306",{"$nulls":5},"PYHADHHCSQOVDC-YZHRCPKRSA-N",{"$nulls":30},0]
[40339,1027.52991,"C50H83N3O15P2","CDP-DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06991",{"$nulls":4},"VKSATYKCIFBIGQ-DPJFXASKSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC",10.14,8.38,{"v":6.3099346622524529E-9,"d":"0.00"},{"v":2.000259050772111,"d":"2.00"},43,1,2,0.005,1027.53,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":6.04,"d":"6.040"},{"v":5.67,"d":"5.670"},5.662,0]
[40372,1031.28776,"C37H60N7O19P3S","3-Hydroxy-OPC6-CoA",{"$nulls":4},"KEGG",null,null,"C16333",{"$nulls":6},"OMDQVIUYDJAWHX-YILSYMQESA-N","CC/C=C\\C[C@H]1[C@H](CCC1=O)CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O)O",-3.97,-5.42,{"v":1.1768101873610434E-4,"d":"0.00"},{"v":3.999329409387482,"d":"4.00"},29,2,3,{"v":0.01,"d":"0.010"},1031.287753,10,19,null,5.062066378,3.36761204,-3.870255717,-7.028104838,null,null,0.813679411,1.833404518,2.67877118,5.962582184,12.60795283,{"$nulls":3},-7.377,-8.959,-9.803,0]
[40439,1041.30849,"C39H62N7O18P3S","(3S)-3-Hydroxylinoleoyl-CoA",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12477",{"$nulls":5},"CCCCC\\C=C/C\\C=C/CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23",-1.74,-3.19,{"v":2.3506799971623398E-6,"d":"0.00"},{"v":3.9992188823976744,"d":"4.00"},34,2,3,0.0058,1041.93,6,18,null,3.37,0.81,-3.87,-7.03,null,null,1.83,2.68,5.06,5.96,12.61,{"$nulls":3},-5.148,{"v":-6.73,"d":"-6.730"},-7.573,0]
[40479,1044.88736,"C72H116O4","Physalien",null,4,null,null,"KEGG",null,null,"C08609",{"$nulls":3},"144-67-2",null,null,"XACHQDDXHDTRLX-XLVVAOPESA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1",22.19,22.19,{"v":2.496449548596154e-16,"d":"0.00"},{"v":0,"d":"0.00"},42,0,0,{"v":0,"d":"0.000"},1044.89,0,2,null,-6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":12},{"v":22.19,"d":"22.190"},{"v":22.19,"d":"22.190"},22.193,0,null,"Zeaxanthin dipalmitate"]
[40504,1046.48975,"C47H85O19P3","PIP2(20:4(8Z,11Z,14Z,17Z)/18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10137",{"$nulls":4},"JRGVXKMOMYDWIE-IZZOATPASA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.97,4.08,{"v":5.985786944905454e-13,"d":"0.00"},{"v":4.997813929017719,"d":"5.00"},44,0,3,0.008,1046.49,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":2.64,"d":"2.640"},{"v":0.14,"d":"0.140"},-1.715,0]
[40564,1052.1073,"C28H48N2O32S4","Keratan",{"$nulls":4},"KEGG_Metacyc_HMDB","Glycosaminoglycan degradation","map00531+C00573","C00573",null,"HMDB01165","KERATAN",{"$nulls":3},"KXCLCNHUUKTANI-RBIYJLQWSA-N","CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O",-15.29,-17.42,{"v":4.393369485521766e-13,"d":"0.00"},{"v":4.005619426620654,"d":"4.01"},20,0,0,0.012,1052.11,13,28,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":-2.6,"d":"-2.60"},{"v":-2.2,"d":"-2.20"},{"v":-1.8,"d":"-1.80"},{"v":-1.4,"d":"-1.40"},{"v":11.3,"d":"11.30"},{"v":12.3,"d":"12.30"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":-17.42,"d":"-17.420"},{"v":-17.42,"d":"-17.420"},-17.419,0,null,"Keratan sulfate_Kerato sulfate_Keratan 6'-sulfate_Kerato 6'-sulfate",{"$nulls":6},"hsa","dme"]
[40571,1053.54553,"C52H85N3O15P2","CDP-DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06985",{"$nulls":4},"RNRRBCONAMXMKQ-FUYMUNIHSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",10.66,8.91,{"v":6.3099346622524529E-9,"d":"0.00"},{"v":2.000259050772111,"d":"2.00"},44,1,2,0.005,1053.55,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":6.57,"d":"6.570"},{"v":6.2,"d":"6.200"},6.189,0]
[40636,1083.43786,"C46H65N15O12S2","Arg-vasopressin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C13662",{"$nulls":3},"113-79-1",null,null,"KBZOIRJILGZLEJ-UHFFFAOYSA-N","NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O",-8.26,-12.17,{"v":1.0352939857810215,"d":"1.04"},{"v":0.2402626890934022,"d":"0.24"},19,2,0,0.013,1083.44,14,16,null,10.9,{"v":7.7,"d":"7.70"},{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},null,null,{"v":9.5,"d":"9.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-11.28,"d":"-11.280"},{"v":-9.58,"d":"-9.580"},-8.644,0,null,"Argipressin_8-L-Arginine vasopressin",{"$nulls":6},"hsa","dme"]
[40685,1108.25415,"C41H57N7O21P3S","18E-20-oxo-20-CoA-LTB4",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12609",{"$nulls":5},"CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC\\C=C/C[C@H](O)\\C=C\\C=C\\C=C/[C@H](O)CCCC([O-])=O",{"v":-3.9,"d":"-3.90"},-5.37,{"v":2.2451726690492067E-6,"d":"0.00"},{"v":4.998860166724337,"d":"5.00"},34,2,3,{"v":6.3E-3,"d":"0.0063"},1108.91,7,21,null,3.35,0.81,-7.03,{"$nulls":3},1.83,2.67,4.53,5.18,5.98,{"$nulls":3},-8.212,-11.572,-13.197,0]
[40703,1120.08768,"C48H32O32","Mallotusinic acid",null,4,null,null,"KEGG",null,null,"C10235",{"$nulls":3},"66421-47-4",null,null,"IHHYLDUUGFQCFR-PDRZNIRRSA-N","C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O",2.75,2.42,{"v":3.611724030172823e-15,"d":"0.00"},{"v":4.949667813517486,"d":"4.95"},6,5,0,0.015,1120.087669,17,26,null,-5.554812305,-6.528047728,-6.7312041,-6.760671684,-6.772773592,null,3.443811783,5.618161687,6.610903583,7.429197352,8.143507817,10.10363548,10.63736398,11.15657927,0.449,-3.504,-8.081,0]
[40744,1145.5281,"C56H75N9O17","Aeruginopeptin 95A",{"$nulls":4},"KEGG_Metacyc",null,null,"C15744",null,null,"CPD-10382",{"$nulls":3},"BIEZHRIRLVWXFT-FDAUJORUSA-N","CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3=CC=C(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)CC3=CC=C(O)C=C3)C(C)O)C(C)OC1=O)C2=O",-1.82,-1.55,{"v":5.69416409167633e-13,"d":"0.00"},{"v":0.5238377045613652,"d":"0.52"},19,3,0,0.011,1145.53,13,16,null,-3.5,{"v":-3.6,"d":"-3.60"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":-1.55,"d":"-1.550"},{"v":-1.56,"d":"-1.560"},-1.789,0]
[40770,1177.09042,"C85H140O","[PR (17:0)] alpha-dihydroheptadecaprenol",null,4,null,"Lipids: Prenols","Lipidmaps","Polyprenols",null,null,"LMPR03070002",{"$nulls":5},"JHHNQEWLIKGELH-GIXGKHMPSA-N",{"$nulls":30},0]
[40835,1228.57244,"C56H92O29","Digitonin",{"$nulls":4},"KEGG_Metacyc",null,null,"C00765",null,null,"CPD0-1629","11024-24-1",4548,null,"UVYVLBIGDKGWPX-QYLWGQLPSA-N","C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)C2[C@@H]1C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",-3.64,-3.64,{"v":8.503637768493469e-13,"d":"0.00"},{"v":0.005604156697259537,"d":"0.01"},18,0,0,0.014,1228.61,17,28,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":11.9,"d":"11.90"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.2,"d":"14.20"},{"v":-3.64,"d":"-3.640"},{"v":-3.64,"d":"-3.640"},-3.638,0]
[40865,1264.83838,"C65H120N2O21","Ganglioside GM3 (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11924",{"$nulls":4},"YMCDOXNQLVDSQL-YDWRATFZSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",8.48,7.73,{"v":1.597426216641126e-12,"d":"0.00"},{"v":1.0018548066772666,"d":"1.00"},51,0,0,0.011,1264.84,14,21,null,-3.2,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":2.8,"d":"2.80"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":5.87,"d":"5.870"},{"v":4.99,"d":"4.990"},4.949,0]
[40902,1307.42074,"C46H75N11O29P2","UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12272",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(C)NC(=O)C(N)CO)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O)C(O)=O",-13.76,-15.82,{"v":0.030653430032073523,"d":"0.03"},{"v":4.16658761373144,"d":"4.17"},35,1,2,0.015,1307.42,19,27,null,7.5,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":9.7,"d":"9.70"},{"v":12.6,"d":"12.60"},{"v":14.1,"d":"14.10"},null,{"v":-20.58,"d":"-20.580"},{"v":-21.84,"d":"-21.840"},{"v":-21.78,"d":"-21.780"},0]
[40965,1366.90649,"C70H130N2O23","Tetrahexosylceramide(d18",null,4,null,null,"KEGG_HMDB",null,null,"C03272",null,"HMDB04966",{"$nulls":3},7219,"FLMFNAJOWBHBBY-NLJQPXDCSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",7.94,7.94,{"v":1.1659951036581785E-12,"d":"0.00"},{"v":0.002735472797040338,"d":"0.00"},53,0,0,0.011,1366.91,15,23,null,-3.5,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.7,"d":"13.70"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":7.94,"d":"7.940"},{"v":7.94,"d":"7.940"},7.939,0,null,"Globoside_Globoside I_N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide_N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide"]
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[41101,1501.00354,"C85H146O17P2","CL(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,4,null,null,"HMDB",{"$nulls":4},"HMDB10271",{"$nulls":4},"SLFHGVWXYFMBGR-GYZRGGCHSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCCCCCC",25.43,22.33,{"v":3.9871421862266905E-13,"d":"0.00"},{"v":2.000019753925041,"d":"2.00"},80,0,2,{"v":2E-3,"d":"0.002"},1501,3,9,null,-3.4,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.2,"d":"-7.20"},{"v":-7.7,"d":"-7.70"},null,{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":20.73,"d":"20.730"},{"v":20.68,"d":"20.680"},20.676,0]
[41145,1529.91809,"C74H135N3O29","Ganglioside GD3 (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11863",{"$nulls":4},"RBGHSEPWFCKRML-WJTIAGGISA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",5.39,3.81,{"v":1.0014297492954771E-12,"d":"0.00"},{"v":2.001931171818815,"d":"2.00"},57,0,0,0.012,1529.92,19,29,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":0.1,"d":"0.100"},{"v":-1.59,"d":"-1.590"},-1.665,0]
[41208,1625.42104,"C98H192O16","Gentiobiosyl-caldarchaeol",null,4,null,null,"KEGG",null,null,"C13874",{"$nulls":6},"CRTNZTPGZOLYIO-UAVYQUDZSA-N","CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1",25.65,25.65,{"v":2.7019035177966386E-12,"d":"0.00"},{"v":1.7997686310149252E-3,"d":"0.00"},8,0,0,0.005,1625.42,8,16,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.65,"d":"25.650"},{"v":25.65,"d":"25.650"},25.652,0,null,"Glcbeta1-6Glcbeta-caldarchaeol"]
[41233,1663.49236,"C72H85N19O18S5","Thiostrepton",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12054",{"$nulls":3},"1393-48-2",null,null,"NSFFHOGKXHRQEW-BBLSKFGHSA-N",{"$nulls":30},0]
[41270,1751.88294,"C79H137N3O39","Ganglioside GD1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11822",{"$nulls":4},"SQELTNKUJQPYGM-NHYUQTRCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-2.07,-3.65,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},54,0,0,0.014,1751.88,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-7.36,"d":"-7.360"},{"v":-9.06,"d":"-9.060"},{"v":-9.13,"d":"-9.130"},0]
[41300,1797.2194,"C94H178N2O25P2","Diphosphoryl hexaacyl lipid A",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C13908",null,"HMDB13244","CPD0-1283",{"$nulls":3},"GZQKNULLWNGMCW-NZGSIBBDSA-N","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(CO)C1OP(O)(O)=O",23.97,19.69,{"v":1.251188643149895e-12,"d":"0.00"},{"v":3.9972035225805955,"d":"4.00"},88,0,2,0.006,1797.22,10,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":18.97,"d":"18.970"},{"v":16.49,"d":"16.490"},14.671,0]
[41366,1890.0238,"C89H155N3O39","Ganglioside GD1a (d18:1/22:1(13Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11800",{"$nulls":4},"NQDQXWSCFDFFRA-YFRKACMQSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",2.01,0.53,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},63,0,0,0.013,1890.02,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-3.2,"d":"-3.200"},{"v":-4.97,"d":"-4.970"},-5.046,0]
[41374,1894.05505,"C89H159N3O39","Ganglioside GD1a (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11784",{"$nulls":4},"DQRCZYCJJBNLPN-KXHCPGHMSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.58,1.09,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},65,0,0,0.013,1894.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.63,"d":"-2.630"},{"v":-4.4,"d":"-4.400"},-4.478,0]
[41375,1894.05505,"C89H159N3O39","Ganglioside GD1b (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11814",{"$nulls":4},"FFLXOTPQJRSSQT-IDECAOSRSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.58,1,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},65,0,0,0.013,1894.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.71,"d":"-2.710"},{"v":-4.41,"d":"-4.410"},-4.478,0]
[41376,1895.78952,"C77H121N15O40","two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2278",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC2C(NC(C)=O)C(OC(CO)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)OC2C(CO)OC(OC3C(CO)OC=C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C2O)C(O)=O)C(O)=O",-18.51,-17.4,{"v":0.7597469266482091,"d":"0.76"},{"v":5.000110247751974,"d":"5.00"},27,0,0,0.014,1895.79,27,41,null,9.5,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":4.5,"d":"4.50"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,{"v":-23.38,"d":"-23.380"},{"v":-29.65,"d":"-29.650"},-30.878,0]
[41377,1906.05505,"C90H159N3O39","Ganglioside GD1a (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11801",{"$nulls":4},"MNTFXAGZXPYGRC-YEBNWHJXSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.82,1.33,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},65,0,0,0.013,1906.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.39,"d":"-2.390"},{"v":-4.16,"d":"-4.160"},-4.239,0]
[41378,1906.05505,"C90H159N3O39","Ganglioside GD1b (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11831",{"$nulls":4},"RESBXTKIRCMLMO-LAKDMKEDSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.82,1.24,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},65,0,0,0.013,1906.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.47,"d":"-2.470"},{"v":-4.17,"d":"-4.170"},-4.239,0]
[41379,1908.07068,"C90H161N3O39","Ganglioside GD1a (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11786",{"$nulls":4},"VVJUDUSOXNWHNU-IBVQTXLTSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.02,1.54,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},66,0,0,0.013,1908.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.18,"d":"-2.180"},{"v":-3.96,"d":"-3.960"},-4.033,0]
[41380,1908.07068,"C90H161N3O39","Ganglioside GD1b (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11816",{"$nulls":4},"DSPNGJHSAHRHHA-CEBONKLUSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.02,1.44,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},66,0,0,0.013,1908.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.27,"d":"-2.270"},{"v":-3.96,"d":"-3.960"},-4.033,0]
[41381,1908.95679,"C86H148N4O42","Ganglioside GT2 (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12038",{"$nulls":4},"CXIPYVKKEZGSTG-ATMAGAQZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-1.81,-4.23,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},60,0,0,0.014,1908.96,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-9.79,"d":"-9.790"},{"v":-12.3,"d":"-12.300"},{"v":-12.4,"d":"-12.400"},0]
[41382,1910.97241,"C86H150N4O42","Ganglioside GT2 (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12023",{"$nulls":4},"YZYYIYDIXYXMHE-NEHGNHFSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-1.61,-4.03,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},61,0,0,0.014,1910.97,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-9.59,"d":"-9.590"},{"v":-12.09,"d":"-12.090"},-12.194,0]
[41383,1911.56206,"C88H99Cl2N9O35","teicoplanin",{"$nulls":4},"KEGG_Metacyc",null,null,"C13588",null,null,"CPD-12251","91032-36-9",599869,null,"BJNLLBUOHPVGFT-PKMGYIMSSA-N","CC(C)CCCCCCC(=O)NC1C(O)C(O)C(CO)OC1OC1=C2OC3=C(Cl)C=C(C=C3)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C3NC(=O)C(NC(=O)CNC(=O)C4NC(=O)C(NC(=O)C(N)C5=CC(OC6=CC(O)=CC4=C6)=C(O)C=C5)C(O)C4=C(Cl)C=C(OC1=CC=C2)C=C4)C1=CC(=C(O)C(O)=C1)C1=C(C=C(O)C=C1OC1OC(CO)C(O)C(O)C1O)C(NC3=O)C(O)=O",-7.05,-4.95,{"v":0.019562303872682013,"d":"0.02"},{"v":3.319691120005922,"d":"3.32"},19,7,0,0.014,1911.56,26,33,null,7.3,{"v":-4,"d":"-4.00"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6.3,"d":"-6.30"},null,{"v":3,"d":"3.00"},{"v":8.2,"d":"8.20"},{"v":8.6,"d":"8.60"},{"v":9,"d":"9.00"},{"v":9.5,"d":"9.50"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},null,{"v":-5.64,"d":"-5.640"},{"v":-5.17,"d":"-5.170"},-6.555,0,null,"Teicoplanin A2-3_Teichomycin A2 factor 3"]
[41384,1913.80009,"C77H123N15O41","two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2245",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(O)=O)C3NC(C)=O)C(O)C2NC(C)=O)C(CO)OC=C1NC(C)=O)C(O)=O",-20.8,-19.74,{"v":1.4763299315499328,"d":"1.48"},{"v":5.999948624506883,"d":"6.00"},54,0,0,0.015,1913.8,28,43,null,9.8,{"v":9.2,"d":"9.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.3,"d":"3.30"},{"v":3.7,"d":"3.70"},{"v":4.1,"d":"4.10"},{"v":4.5,"d":"4.50"},null,null,{"v":-25.6,"d":"-25.600"},{"v":-32.01,"d":"-32.010"},{"v":-33.42,"d":"-33.420"},0]
[41385,1917.0824,"C95H158N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12307",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",1.4,2.35,{"v":0.024503367550903425,"d":"0.02"},{"v":3.0001350546089887,"d":"3.00"},65,0,2,0.009,1917.08,17,24,null,7.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.38,"d":"-0.380"},{"v":-0.59,"d":"-0.590"},-0.508,0]
[41386,1918.05505,"C91H159N3O39","Ganglioside GD1a (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11803",{"$nulls":4},"QMEHCUHNJMRKDY-CKMGJTTCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.9,1.41,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},65,0,0,0.013,1918.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.31,"d":"-2.310"},{"v":-4.08,"d":"-4.080"},-4.157,0]
[41387,1918.05505,"C91H159N3O39","Ganglioside GD1b (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11833",{"$nulls":4},"CHTHKZZTIZPTKZ-DLFUAFOZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.9,1.32,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},65,0,0,0.013,1918.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.39,"d":"-2.390"},{"v":-4.08,"d":"-4.080"},-4.157,0]
[41388,1918.06642,"C95H157N9O27P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05899","C05899",{"$nulls":7},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",5.86,4.11,{"v":0.7597469266485253,"d":"0.76"},{"v":4.000128089199066,"d":"4.00"},64,0,2,0.009,1918.07,17,25,null,9.5,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":0.33,"d":"0.330"},{"v":-1.52,"d":"-1.520"},{"v":-1.86,"d":"-1.860"},0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine"]
[41389,1918.06642,"C95H157N9O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12306",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",3.03,3.83,{"v":0.2007600089136693,"d":"0.20"},{"v":4.000124317011093,"d":"4.00"},65,0,2,0.009,1918.07,17,25,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":4,"d":"4.00"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":0.15,"d":"0.150"},{"v":-1.81,"d":"-1.810"},-2.646,0]
[41390,1919.05044,"C95H156N8O28P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","map00550+C05898","C05898",null,null,"C6",{"$nulls":3},"OXJNZXDFVLDLEI-MBCYCBSHSA-N","CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",6.66,4.8,{"v":0.7597469266485253,"d":"0.76"},{"v":5.000107839707841,"d":"5.00"},64,0,2,0.009,1919.05,17,26,null,9.5,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":4.2,"d":"4.20"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},null,{"v":-0.37,"d":"-0.370"},{"v":-3.87,"d":"-3.870"},-4.568,0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,"Trypanocyc",{"$nulls":7},"Ecocyc"]
[41391,1919.05044,"C95H156N8O28P2","[PR (11:0/2:0)] GlcNAcbeta1-4MurNAc-(L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala)-alpha-undecaprenyl diphosphate",null,4,null,"Lipids: Prenols","Lipidmaps","Polyprenols",null,null,"LMPR03030003",{"$nulls":5},"OXJNZXDFVLDLEI-CVWVNBRTSA-N",{"$nulls":30},0]
[41392,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11788",{"$nulls":4},"MKJACYGBYGJOQA-BKWVKNBSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",3.11,1.62,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.1,"d":"-2.100"},{"v":-3.87,"d":"-3.870"},-3.951,0]
[41393,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11802",{"$nulls":4},"XNMBEUWCODPGQO-FALZKPHYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.26,1.78,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.94,"d":"-1.940"},{"v":-3.72,"d":"-3.720"},-3.795,0]
[41394,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11818",{"$nulls":4},"VQZDLSBHQJDYTA-LZEBTDHCSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",3.11,1.53,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.18,"d":"-2.180"},{"v":-3.88,"d":"-3.880"},-3.951,0]
[41395,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11832",{"$nulls":4},"HWIGKNFOWOATAM-NLRALXJMSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.26,1.68,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.03,"d":"-2.030"},{"v":-3.72,"d":"-3.720"},-3.795,0]
[41396,1922.08643,"C91H163N3O39","Ganglioside GD1a (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11787",{"$nulls":4},"JKYOIFZTMUOSGI-JCCJOWFWSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.47,1.98,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},67,0,0,0.012,1922.09,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.74,"d":"-1.740"},{"v":-3.51,"d":"-3.510"},-3.589,0]
[41397,1922.08643,"C91H163N3O39","Ganglioside GD1b (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11817",{"$nulls":4},"FJWOZBNPOVVUMR-BUCBEGDSSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.47,1.89,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},67,0,0,0.012,1922.09,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.82,"d":"-1.820"},{"v":-3.52,"d":"-3.520"},-3.589,0]
[41398,1931.09805,"C96H160N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12242",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",1.79,2.57,{"v":0.11181576977868429,"d":"0.11"},{"v":3.0001360854003494,"d":"3.00"},65,0,2,0.009,1931.1,17,24,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.85,"d":"-0.850"},{"v":-0.83,"d":"-0.830"},-0.213,0]
[41399,1934.08643,"C92H163N3O39","Ganglioside GD1a (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11804",{"$nulls":4},"VNOGEKBIJNCOGZ-YPCOHMEWSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.71,2.22,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},67,0,0,0.012,1934.09,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.5,"d":"-1.500"},{"v":-3.27,"d":"-3.270"},{"v":-3.35,"d":"-3.350"},0]
[41400,1934.08643,"C92H163N3O39","Ganglioside GD1b (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11834",{"$nulls":4},"PZSYSMHXFWKBCW-RGCSIOLHSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.71,2.13,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},67,0,0,0.012,1934.09,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.58,"d":"-1.580"},{"v":-3.28,"d":"-3.280"},{"v":-3.35,"d":"-3.350"},0]
[41401,1936.10205,"C92H165N3O39","Ganglioside GD1a (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11789",{"$nulls":4},"RMTYTLGNMZXJKB-IODUINSTSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.91,2.43,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},68,0,0,0.012,1936.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.29,"d":"-1.290"},{"v":-3.07,"d":"-3.070"},-3.144,0]
[41402,1936.10205,"C92H165N3O39","Ganglioside GD1b (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11819",{"$nulls":4},"KITHRJKYUGAVPE-PNRCCYMMSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.91,2.33,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},68,0,0,0.012,1936.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.38,"d":"-1.380"},{"v":-3.07,"d":"-3.070"},-3.144,0]
[41403,1936.98816,"C88H152N4O42","Ganglioside GT2 (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12039",{"$nulls":4},"GWXCWXJFJNAEPC-XFXYCPSNSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.93,-3.34,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},62,0,0,0.013,1936.99,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.9,"d":"-8.900"},{"v":-11.41,"d":"-11.410"},-11.511,0]
[41404,1939.00378,"C88H154N4O42","Ganglioside GT2 (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12024",{"$nulls":4},"DQJGLVYHIANDHO-ZLRJHYQJSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-0.72,-3.14,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},63,0,0,0.013,1939,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.7,"d":"-8.700"},{"v":-11.2,"d":"-11.200"},-11.305,0]
[41405,1945.1137,"C97H162N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12271",{"$nulls":4},"CC(N)C(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O",2.33,3.13,{"v":0.2007600089136693,"d":"0.20"},{"v":3.0001360854003494,"d":"3.00"},65,0,2,0.009,1945.11,17,24,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.45,"d":"-0.450"},{"v":-0.48,"d":"-0.480"},0.317,0]
[41406,1946.08643,"C93H163N3O39","Ganglioside GD1a (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11806",{"$nulls":4},"TVWNDOQQVDIXCC-KBXCMVFVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.79,2.3,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},67,0,0,0.012,1946.09,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.42,"d":"-1.420"},{"v":-3.19,"d":"-3.190"},-3.268,0]
[41407,1946.08643,"C93H163N3O39","Ganglioside GD1b (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11836",{"$nulls":4},"WVCRPCDGSVVCSC-KCPOUSNCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.79,2.21,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},67,0,0,0.012,1946.09,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.5,"d":"-1.500"},{"v":-3.2,"d":"-3.200"},-3.268,0]
[41408,1947.43339,"C105H207O26PS","[GL (2:0/2:0)] 3-HSO3-Gal-alpha1-6-Man-beta1-2-Glc-alpha1-1-[sn-2,3-di-O-phytanylglycerol]-6-[phospho-sn-2,3-di-O-phytanylglycerol]",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Glycosyldiradylglycerols",null,null,"LMGL05030001",{"$nulls":5},"DYWLSVLBXPQWDF-YFZAFBMCSA-N",{"$nulls":30},0]
[41409,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11791",{"$nulls":4},"OAYVLJAJAMDGMT-JJMMOYHWSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",4,2.51,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.21,"d":"-1.210"},{"v":-2.99,"d":"-2.990"},-3.062,0]
[41410,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11805",{"$nulls":4},"WFQFKAAUCBYTBX-MCVAOONNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",4.15,2.67,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.06,"d":"-1.060"},{"v":-2.83,"d":"-2.830"},-2.906,0]
[41411,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11821",{"$nulls":4},"UAKVFUWDGIZDMA-HLIYLXEFSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",4,2.42,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.29,"d":"-1.290"},{"v":-2.99,"d":"-2.990"},-3.062,0]
[41412,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11835",{"$nulls":4},"TVWSWGWMCGEDPH-BDFULNGHSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",4.15,2.57,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.14,"d":"-1.140"},{"v":-2.83,"d":"-2.830"},-2.906,0]
[41413,1950.11768,"C93H167N3O39","Ganglioside GD1a (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11790",{"$nulls":4},"VTRZUMPKUJFOOD-QWEKPPOCSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",4.36,2.87,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},69,0,0,0.012,1950.12,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-0.85,"d":"-0.850"},{"v":-2.62,"d":"-2.620"},{"v":-2.7,"d":"-2.700"},0]
[41414,1950.11768,"C93H167N3O39","Ganglioside GD1b (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11820",{"$nulls":4},"VSMVHWJQLPPLQA-KDUBURPXSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",4.36,2.78,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},69,0,0,0.012,1950.12,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-0.93,"d":"-0.930"},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},0]
[41415,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12041",{"$nulls":4},"CLNUHLBTYWIOBD-DZOHYVGASA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-0.4,-2.82,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},63,0,0,0.013,1963,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.38,"d":"-8.380"},{"v":-10.88,"d":"-10.880"},-10.984,0]
[41416,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12042",{"$nulls":4},"MAPUJQBLKRIDLU-USKZPDSVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-0.4,-2.82,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},63,0,0,0.013,1963,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.38,"d":"-8.380"},{"v":-10.88,"d":"-10.880"},-10.984,0]
[41417,1963.15063,"C93H154N22O24","alamethicin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-6601",{"$nulls":3},"SFQRKNMLOAVJGS-UHFFFAOYSA-N","CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(C)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1",-11.72,-8.23,{"v":0.24025307335204216,"d":"0.24"},{"v":1.0000159443586891,"d":"1.00"},54,1,0,0.011,1963.15,22,25,null,8.5,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":13.9,"d":"13.90"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},null,{"v":-9.34,"d":"-9.340"},{"v":-9.23,"d":"-9.230"},-8.462,0]
[41418,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12026",{"$nulls":4},"QENDXOKQCMYBLC-SEDDFROXSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-0.19,-2.61,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.17,"d":"-8.170"},{"v":-10.67,"d":"-10.670"},-10.778,0]
[41419,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12027",{"$nulls":4},"OHZCWYMRVQPGSL-ZKXIINSGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-0.19,-2.61,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.17,"d":"-8.170"},{"v":-10.67,"d":"-10.670"},-10.778,0]
[41420,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12040",{"$nulls":4},"XUXNJXVKBOUSKQ-WHOJPQMCSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.04,-2.45,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.02,"d":"-8.020"},{"v":-10.52,"d":"-10.520"},-10.622,0]
[41421,1966.83069,"C87H138O49","Saponoside D",{"$nulls":4},"KEGG",null,null,"C08977",{"$nulls":3},"29741-72-8",null,null,"WIJVRDXENCOVLH-ALYUEFILSA-N","CC1OC(OC2C(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)OC2C(O)=O)C(O)C(O)C1O",-7.23,-7.62,{"v":6.035701647175931e-13,"d":"0.00"},{"v":1.0046871764443075,"d":"1.00"},26,0,0,0.013,1966.83,26,48,null,-3.9,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":3.3,"d":"3.30"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":19.5,"d":"19.50"},{"v":-9.38,"d":"-9.380"},{"v":-10.65,"d":"-10.650"},-10.753,0]
[41422,1967.03503,"C90H158N4O42","Ganglioside GT2 (d18:0/18:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12025",{"$nulls":4},"YDHWQUGESQERCH-OWUJQMNRSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.17,-2.25,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},65,0,0,0.013,1967.04,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-7.81,"d":"-7.810"},{"v":-10.31,"d":"-10.310"},-10.416,0]
[41423,1967.9791,"C86H160N3O40P3","phosphatidylethanolamine-KDO2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"PHOSPHATIDYLETHANOLAMINE-KDO2",{"$nulls":3},"KRXYYUZJVIKNHD-FSGBJRFRSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(CO)OP(O)(=O)OCCN)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",5.41,6.47,{"v":0.059350943102767575,"d":"0.06"},{"v":6.996992394382372,"d":"7.00"},77,0,3,0.011,1967.98,21,35,null,7.8,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.8,"d":"1.80"},{"v":2.3,"d":"2.30"},{"v":2.9,"d":"2.90"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},null,{"v":2.77,"d":"2.770"},{"v":-0.77,"d":"-0.770"},-5.066,0,{"$nulls":11},"Ecocyc"]
[41424,1971.75162,"C126H235O12P","6-O-cis-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-105",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",37.95,41.26,{"v":1.9355328276197157E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},105,0,1,0.003,1971.75,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":40.69,"d":"40.690"},{"v":40.68,"d":"40.680"},40.682,0]
[41425,1983.75162,"C127H235O12P","6-O-cis-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-107",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",38.83,41.89,{"v":1.849451003495663E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},106,0,1,0.003,1983.75,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":41.33,"d":"41.330"},{"v":41.31,"d":"41.310"},41.314,0]
[41426,1984.8372,"C80H128N16O42","two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2283",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC=C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-21.35,-20.29,{"v":1.4763299315499328,"d":"1.48"},{"v":5.999948624506883,"d":"6.00"},56,0,0,0.015,1984.84,29,44,null,9.8,{"v":9.2,"d":"9.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.3,"d":"3.30"},{"v":3.7,"d":"3.70"},{"v":4.1,"d":"4.10"},{"v":4.5,"d":"4.50"},null,null,{"v":-26.17,"d":"-26.170"},{"v":-32.56,"d":"-32.560"},-33.957,0]
[41427,1985.76727,"C127H237O12P","6-O-trans-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-106",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",38.28,41.55,{"v":1.9355328276197157E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},105,0,1,0.003,1985.77,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":40.98,"d":"40.980"},{"v":40.97,"d":"40.970"},40.969,0]
[41428,1988.11951,"C98H163N11O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12295",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",0.85,1.74,{"v":0.024503367550903425,"d":"0.02"},{"v":3.0001360854003494,"d":"3.00"},67,0,2,0.009,1988.12,18,25,null,7.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-1.07,"d":"-1.070"},{"v":-1.18,"d":"-1.180"},-1.046,0]
[41429,1989.10353,"C98H162N10O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12302",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",2.49,3.24,{"v":0.2007600089136693,"d":"0.20"},{"v":4.00012800737746,"d":"4.00"},67,0,2,0.009,1989.1,18,26,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":-0.54,"d":"-0.540"},{"v":-2.42,"d":"-2.420"},-3.186,0]
[41430,1990.08754,"C98H161N9O29P2","N-acetylmuramoyl-L-alanyl-D-glutamyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"D-aspartate-peptidoglycan",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",3.34,3.78,{"v":0.2007600089136693,"d":"0.20"},{"v":5.00011545624653,"d":"5.00"},67,0,2,0.009,1990.09,18,27,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},null,{"v":-1.65,"d":"-1.650"},{"v":-4.96,"d":"-4.960"},-5.903,0]
[41431,1993.05066,"C92H160N4O42","Ganglioside GT2 (d18:1/20:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12043",{"$nulls":4},"CHRBPSBIOXUTLA-YBUOZEFUSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.85,-1.56,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},66,0,0,0.013,1993.05,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-7.13,"d":"-7.130"},{"v":-9.63,"d":"-9.630"},-9.733,0]
[41432,1995.06641,"C92H162N4O42","Ganglioside GT2 (d18:0/20:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12028",{"$nulls":4},"MIOYXQUDLLYMSX-PXRKAMQGSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.06,-1.36,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},67,0,0,0.013,1995.07,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.92,"d":"-6.920"},{"v":-9.42,"d":"-9.420"},-9.527,0]
[41433,1997.76727,"C128H237O12P","6-O-trans-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-108",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",39.16,42.18,{"v":1.849451003495663E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},106,0,1,0.003,1997.77,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":41.61,"d":"41.610"},{"v":41.6,"d":"41.600"},41.601,0]
[41434,1999.22485,"C108H180N2O27P2","(Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12118","CPD-5161",{"$nulls":3},"ZTJFEYPCTFISRM-FSEKKYFOSA-N","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",17.52,15.34,{"v":1.0148064605072734E-12,"d":"0.00"},{"v":2.0018511862678343,"d":"2.00"},65,0,2,0.008,1999.22,15,24,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"v":13.1,"d":"13.100"},{"v":12.77,"d":"12.770"},12.765,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41435,2016.15081,"C100H167N11O27P2","UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12269",{"$nulls":4},"CC(N)C(=O)NC(C)C(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O",1.79,2.6,{"v":0.11181576977868429,"d":"0.11"},{"v":3.0001360854003494,"d":"3.00"},67,0,2,0.009,2016.15,18,25,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.78,"d":"-0.780"},{"v":-0.75,"d":"-0.750"},-0.174,0]
[41436,2019.06641,"C94H162N4O42","Ganglioside GT2 (d18:1/22:1(13Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12045",{"$nulls":4},"VTIMJSPYDHZGEK-QCCLTYJESA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",1.38,-1.04,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},67,0,0,0.013,2019.07,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.6,"d":"-6.600"},{"v":-9.1,"d":"-9.100"},-9.206,0]
[41437,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:0/22:1(13Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12030",{"$nulls":4},"LEZUQRIZTZAAJO-RXJPGOFYSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",1.59,-0.83,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},68,0,0,0.013,2021.08,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.39,"d":"-6.390"},{"v":-8.89,"d":"-8.890"},{"v":-9,"d":"-9.000"},0]
[41438,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:1/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12044",{"$nulls":4},"NCLVXQUNPSTIDF-GPFBZZAFSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.74,-0.68,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},68,0,0,0.013,2021.08,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.24,"d":"-6.240"},{"v":-8.74,"d":"-8.740"},-8.844,0]
[41439,2023.09766,"C94H166N4O42","Ganglioside GT2 (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12029",{"$nulls":4},"KPWVHHMGDZAYJJ-NCYGHUESSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.95,-0.47,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},69,0,0,0.013,2023.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.03,"d":"-6.030"},{"v":-8.53,"d":"-8.530"},-8.638,0]
[41440,2027.13764,"C96H176N2O38P2","Lauroyl-KDO2-lipid IV(A)",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540+C06251","C06251",null,null,"KDO2-LAUROYL-LIPID-IVA",{"$nulls":3},"JVUUYJGQIVCMIU-IGOFECNGSA-N","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",14.97,9.11,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},84,0,2,0.009,2027.14,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":4.68,"d":"4.680"},{"v":0.53,"d":"0.530"},-1.382,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[41441,2027.13764,"C96H176N2O38P2","[SL (12:0)] Dodecanoyl-Kdo2-Lipid IVA",null,4,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000002",{"$nulls":5},"JVUUYJGQIVCMIU-BKRVPYRZSA-N",{"$nulls":30},0]
[41442,2035.09766,"C95H166N4O42","Ganglioside GT2 (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12046",{"$nulls":4},"OKFNRRKYNNLVHN-FGNREWQUSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.19,-0.23,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},69,0,0,0.013,2035.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.79,"d":"-5.790"},{"v":-8.29,"d":"-8.290"},-8.399,0]
[41443,2035.44906,"C110H208N2O26P2","Diphosphoryl heptaacyl lipid A",null,4,null,null,"KEGG",null,null,"C13909",{"$nulls":6},"VOXDTCSXQHOYKC-FHXZEESPSA-N","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",30.89,26.61,{"v":1.251188643149895e-12,"d":"0.00"},{"v":3.9972031966137416,"d":"4.00"},104,0,2,0.004,2035.45,9,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.89,"d":"25.890"},{"v":23.41,"d":"23.410"},21.592,0]
[41444,2035.44906,"C110H208N2O26P2","hepta-acylated KDO2-lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"HEPTA-ACYLATED-LIPID-A",{"$nulls":3},"FKGIQBXWASHJRH-JYIPIDLLSA-J","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",25.71,26.61,{"v":1.251188643149895e-12,"d":"0.00"},{"v":3.9972031966137416,"d":"4.00"},104,0,2,0.004,2035.45,9,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.89,"d":"25.890"},{"v":23.41,"d":"23.410"},21.592,0,{"$nulls":11},"Ecocyc"]
[41445,2037.03396,"C91H166N2O43P2","heptosyl-KDO2-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"HEPTOSYL-KDO2-LIPID-IVA",{"$nulls":3},"MLJZTFUCNAYCPC-FABIGJLNSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C(O)CO)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",3.66,1.47,{"v":3.2541877267624927E-13,"d":"0.00"},{"v":5.997505462382244,"d":"6.00"},76,0,2,0.012,2037.03,24,39,null,-3.7,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.3,"d":"12.30"},{"v":13.9,"d":"13.90"},{"v":-2.96,"d":"-2.960"},{"v":-7.03,"d":"-7.030"},-8.927,0]
[41446,2037.11328,"C95H168N4O42","Ganglioside GT2 (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12031",{"$nulls":4},"NQKAPANTZYMMJG-JKNXPPOTSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.39,-0.03,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},70,0,0,0.013,2037.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.59,"d":"-5.590"},{"v":-8.09,"d":"-8.090"},-8.193,0]
[41447,2042.97839,"C90H154N4O47","Ganglioside GT1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11977",{"$nulls":4},"ACCBJOPUSBTZKZ-XKNNDQPFSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.47,-6.78,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},61,0,0,0.014,2042.98,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-12.35,"d":"-12.350"},{"v":-14.95,"d":"-14.950"},{"v":-15.06,"d":"-15.060"},0]
[41448,2042.97839,"C90H154N4O47","Ganglioside GT1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12007",{"$nulls":4},"FVJJFMIANVFLIU-ZQUVQEDXSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.47,-6.89,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},61,0,0,0.014,2042.98,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-12.45,"d":"-12.450"},{"v":-14.96,"d":"-14.960"},{"v":-15.06,"d":"-15.060"},0]
[41449,2044.99402,"C90H156N4O47","Ganglioside GT1b (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11962",{"$nulls":4},"KVAWQOQNWXVEJE-RWNAXQEVSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.27,-6.57,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},62,0,0,0.014,2044.99,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-12.14,"d":"-12.140"},{"v":-14.74,"d":"-14.740"},-14.854,0]
[41450,2044.99402,"C90H156N4O47","Ganglioside GT1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11992",{"$nulls":4},"BCOJXUFVPLLSEM-HGKPJSJHSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.27,-6.69,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},62,0,0,0.014,2044.99,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-12.25,"d":"-12.250"},{"v":-14.75,"d":"-14.750"},-14.854,0]
[41451,2045.14098,"C100H166N12O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12243",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-0.36,0.37,{"v":0.059350943103335,"d":"0.06"},{"v":3.0001360854003494,"d":"3.00"},69,0,2,0.009,2045.14,19,26,null,7.8,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-2.83,"d":"-2.830"},{"v":-2.8,"d":"-2.800"},-2.396,0]
[41452,2047.09766,"C96H166N4O42","Ganglioside GT2 (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12048",{"$nulls":4},"UOLRWXAEDHDFAY-WPXJORRJSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.27,-0.15,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},69,0,0,0.013,2047.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.71,"d":"-5.710"},{"v":-8.21,"d":"-8.210"},-8.317,0]
[41453,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12033",{"$nulls":4},"HJLJMZDNJZEHFU-XGQAVTQPSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.48,0.06,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},70,0,0,0.013,2049.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.5,"d":"-5.500"},{"v":-8.01,"d":"-8.010"},-8.111,0]
[41454,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12047",{"$nulls":4},"ROPTZEMBZSOFJO-NIJJYPASSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.63,0.21,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},70,0,0,0.013,2049.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.35,"d":"-5.350"},{"v":-7.85,"d":"-7.850"},-7.955,0]
[41455,2051.12891,"C96H170N4O42","Ganglioside GT2 (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12032",{"$nulls":4},"ZIHPECXGZKONJB-XAJUQGRYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.84,0.42,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},71,0,0,0.013,2051.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.14,"d":"-5.140"},{"v":-7.64,"d":"-7.640"},-7.749,0]
[41456,2051.87998,"C130H250O15","trehalose-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-833",{"$nulls":3},"DJUMKUNMJWRLAX-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",37.76,43.55,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},116,0,0,0.004,2051.88,8,13,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":43.55,"d":"43.550"},{"v":43.55,"d":"43.550"},43.549,0]
[41457,2063.12891,"C97H170N4O42","Ganglioside GT2 (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12049",{"$nulls":4},"NRLFQIRXANZWGK-LWKHFFDISA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.08,0.66,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},71,0,0,0.013,2063.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.9,"d":"-4.900"},{"v":-7.4,"d":"-7.400"},{"v":-7.51,"d":"-7.510"},0]
[41458,2065.02887,"C92H166N2O44P2","&alpha;-KDO-(2->8)-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12281",{"$nulls":4},"CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)COC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",4.95,1.6,{"v":2.511886431508951e-13,"d":"0.00"},{"v":6.9970700480011345,"d":"7.00"},77,0,2,0.012,2065.03,24,40,null,-3.6,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":13.1,"d":"13.10"},{"v":-4.68,"d":"-4.680"},{"v":-9.6,"d":"-9.600"},-11.538,0]
[41459,2065.02887,"C92H166N2O44P2","&alpha;-KDO-(2->4)-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12284",{"$nulls":4},"CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(OC5(CC(O)C(O)C(O5)C(O)CO)C(O)=O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",4.95,1.62,{"v":2.511886431508951e-13,"d":"0.00"},{"v":6.9970700480011345,"d":"7.00"},77,0,2,0.012,2065.03,24,40,null,-3.6,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":13.1,"d":"13.10"},{"v":-4.66,"d":"-4.660"},{"v":-9.6,"d":"-9.600"},-11.538,0]
[41460,2065.14453,"C97H172N4O42","Ganglioside GT2 (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12034",{"$nulls":4},"WBSYAWRUZWUWAI-OEECYSFZSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.28,0.86,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},72,0,0,0.013,2065.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.7,"d":"-4.700"},{"v":-7.2,"d":"-7.200"},-7.304,0]
[41461,2071.00952,"C92H158N4O47","Ganglioside GT1b (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11978",{"$nulls":4},"NFGNPIPTXSVTHU-HAPCLDASSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.59,-5.89,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},63,0,0,0.014,2071.01,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-11.46,"d":"-11.460"},{"v":-14.06,"d":"-14.060"},-14.171,0]
[41462,2071.00952,"C92H158N4O47","Ganglioside GT1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12008",{"$nulls":4},"HRBUVLHIHBDWMS-XZUUOONESA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.59,-6,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},63,0,0,0.014,2071.01,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-11.56,"d":"-11.560"},{"v":-14.07,"d":"-14.070"},-14.171,0]
[41463,2073.02539,"C92H160N4O47","Ganglioside GT1b (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11963",{"$nulls":4},"WMXIROHNLYFMEP-FSERSMBBSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.38,-5.68,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},64,0,0,0.014,2073.03,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-11.25,"d":"-11.250"},{"v":-13.85,"d":"-13.850"},-13.965,0]
[41464,2073.02539,"C92H160N4O47","Ganglioside GT1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11993",{"$nulls":4},"LTMIGSBJGKEJHJ-QXCUEDHHSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.38,-5.8,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},64,0,0,0.014,2073.03,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-11.36,"d":"-11.360"},{"v":-13.86,"d":"-13.860"},-13.965,0]
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[41466,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12036",{"$nulls":4},"CXTLZMPDZVHUII-TVMDAYAPSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.36,0.95,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},72,0,0,0.013,2077.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.61,"d":"-4.610"},{"v":-7.12,"d":"-7.120"},-7.221,0]
[41467,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12050",{"$nulls":4},"TVRZXCILWOMSRO-DVGDKVEESA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.52,1.1,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},72,0,0,0.013,2077.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.46,"d":"-4.460"},{"v":-6.96,"d":"-6.960"},-7.065,0]
[41468,2079.16016,"C98H174N4O42","Ganglioside GT2 (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12035",{"$nulls":4},"SAHZQJAHPRCGKV-OPGDSLMSSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.73,1.31,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},73,0,0,0.013,2079.16,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.25,"d":"-4.250"},{"v":-6.75,"d":"-6.750"},-6.859,0]
[41469,2081.18458,"C100H182N2O38P2","KDO2-(palmitoleoyl)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"KDO2-PALMITOLEOYL-LIPID-IVA",{"$nulls":3},"GUGOELZTMNFFOJ-MHGVWHNGSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",12.4,10.53,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},87,0,2,0.009,2081.18,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.1,"d":"6.100"},{"v":1.94,"d":"1.940"},0.034,0]
[41470,2083.20023,"C100H184N2O38P2","KDO(2)-lipid IV(A) with palmitoleoyl",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2265",{"$nulls":4},"CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",12.66,10.89,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},88,0,2,0.009,2083.2,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.46,"d":"6.460"},{"v":2.3,"d":"2.300"},0.396,0]
[41471,2083.20023,"C100H184N2O38P2","KDO2-lipid IVB",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-3861",{"$nulls":3},"WEHGITRIUDENCL-UHFFFAOYSA-H","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(O)C(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",12.66,10.91,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},88,0,2,0.009,2083.2,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.49,"d":"6.490"},{"v":2.31,"d":"2.310"},0.396,0]
[41472,2099.04102,"C94H162N4O47","Ganglioside GT1b (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11979",{"$nulls":4},"KHAIKXXVGYNNAC-KXQHUFPQSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.7,-5,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},65,0,0,0.014,2099.04,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.57,"d":"-10.570"},{"v":-13.17,"d":"-13.170"},-13.282,0]
[41473,2099.04102,"C94H162N4O47","Ganglioside GT1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12009",{"$nulls":4},"MSKGBSJDJGTXOM-YDSTVFRNSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.7,-5.11,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},65,0,0,0.014,2099.04,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.68,"d":"-10.680"},{"v":-13.18,"d":"-13.180"},-13.282,0]
[41474,2101.05664,"C94H164N4O47","Ganglioside GT1b (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11964",{"$nulls":4},"CAUMPXVYVMAYRQ-AWKZXDPKSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.79,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.36,"d":"-10.360"},{"v":-12.96,"d":"-12.960"},-13.076,0]
[41475,2101.05664,"C94H164N4O47","Ganglioside GT1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11994",{"$nulls":4},"HHILOZWIFXVQCA-QQXUBARGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.47,"d":"-10.470"},{"v":-12.97,"d":"-12.970"},-13.076,0]
[41476,2107.56777,"C96H107O53","Ternatin A1",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","map00942+C16302","C16302",null,null,"CPD-7865",{"$nulls":3},"VELNJBNYLCFDCI-YQPKVBFISA-O","C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC5=CC(=CC(=C5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)/C=C/C9=CC=C(C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)C1=C(C=C2C(=CC(=CC2=[O+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O",-2.37,-2.79,{"v":1.0000000000004472,"d":"1.00"},{"v":3.880657723086083,"d":"3.88"},42,7,0,0.013,2107.567753,27,47,1,-3.954056412,-3.954137423,-3.954137423,-3.954307535,-5.562027027,null,3.293447099,6.035455907,7.388618586,8.031962211,11.75669142,12.1826261,12.53480014,12.96076552,{"v":-4.68,"d":"-4.680"},-7.619,-11.076,0]
[41477,2125.05664,"C96H164N4O47","Ganglioside GT1b (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11981",{"$nulls":4},"NKBPMMKRELBZCV-NTZCPLOZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-2.17,-4.47,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},66,0,0,0.014,2125.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.04,"d":"-10.040"},{"v":-12.64,"d":"-12.640"},-12.755,0]
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[41488,2129.08789,"C96H168N4O47","Ganglioside GT1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11995",{"$nulls":4},"JVGHFHUVVURMAY-MHSRRGGYSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.6,-4.02,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},68,0,0,0.014,2129.09,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-9.58,"d":"-9.580"},{"v":-12.08,"d":"-12.080"},-12.187,0]
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[41490,2150.22241,"C99H159N31O23","Dynorphin A",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12935",null,"80448-90-4",{"$nulls":3},"CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC([NH3+])=N)NC(=O)[C@H](CCCNC([NH3+])=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C([O-])=O",-15.48,-24.71,{"v":4.847801665323426,"d":"4.85"},{"v":1.9999933297252863,"d":"2.00"},71,4,0,0.0144,2151.52,31,29,null,12.37,11.9,11.44,10.47,9.89,null,3.07,3.74,{"$nulls":6},-27.306,-27.404,-24.062,0]
[41491,2155.10352,"C98H170N4O47","Ganglioside GT1b (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11983",{"$nulls":4},"SUCXWFQEQMKKJX-FUAANAIRSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.92,-3.22,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},69,0,0,0.013,2155.1,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-8.79,"d":"-8.790"},{"v":-11.39,"d":"-11.390"},-11.504,0]
[41492,2155.10352,"C98H170N4O47","Ganglioside GT1c (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12013",{"$nulls":4},"PRZJLXKQFIDOEE-YQEWJALBSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.92,-3.34,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},69,0,0,0.013,2155.1,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-8.9,"d":"-8.900"},{"v":-11.4,"d":"-11.400"},-11.504,0]
[41493,2157.11914,"C98H172N4O47","Ganglioside GT1b (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11968",{"$nulls":4},"SDFCIPGOAFIMPG-VLTFPFDUSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.71,-3.02,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},70,0,0,0.013,2157.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-8.59,"d":"-8.590"},{"v":-11.19,"d":"-11.190"},-11.298,0]
[41494,2157.11914,"C98H172N4O47","Ganglioside GT1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11998",{"$nulls":4},"BYTSAXURWGSJRZ-LKTNDZCISA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.71,-3.13,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},70,0,0,0.013,2157.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-8.69,"d":"-8.690"},{"v":-11.19,"d":"-11.190"},-11.298,0]
[41495,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05895","C05895",{"$nulls":6},"CXIOLGPNCLFPPI-SUNKJSOLSA-N","CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C",0.17,-1.84,{"v":0.06456377106505092,"d":"0.06"},{"v":3.0001436823058243,"d":"3.00"},73,0,2,{"v":0.01,"d":"0.010"},2159.183903,21,28,null,7.838974703,-3.517894924,-3.634043346,{"$nulls":3},1.704749559,2.97896119,3.619154305,12.87654484,13.95184768,14.43785605,14.93400528,null,-5.042,-5.012,-4.607,0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[41496,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05891","C05891",{"$nulls":37},0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine"]
[41497,2159.18391,"C104H172N14O30P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12297",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-2.51,-1.84,{"v":0.059350943103335,"d":"0.06"},{"v":3.0001360854003494,"d":"3.00"},73,0,2,{"v":0.01,"d":"0.010"},2159.18,21,28,null,7.8,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-5.04,"d":"-5.040"},{"v":-5.01,"d":"-5.010"},-4.607,0]
[41498,2161.27759,"C114H190N2O32P2","(Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12119","CPD-5162",{"$nulls":3},"BKUXVZCTYBVOAV-JLQUOVFMSA-N","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",15.75,13.57,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.002369228696831,"d":"2.00"},68,0,2,0.008,2161.28,18,29,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.3,"d":"14.30"},{"v":11.33,"d":"11.330"},{"v":11,"d":"11.000"},10.994,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
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[41500,2181.11914,"C100H172N4O47","Ganglioside GT1c (d18:1/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12015",{"$nulls":4},"ZDXYPTWIOUNKFT-MEPXFHFISA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",-0.39,-2.81,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},70,0,0,0.013,2181.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-8.37,"d":"-8.370"},{"v":-10.87,"d":"-10.870"},-10.977,0]
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[41508,2197.15039,"C101H176N4O47","Ganglioside GT1c (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12016",{"$nulls":4},"ZCKPPVGLRBYAFX-ZWQMNXMYSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.42,-2,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},72,0,0,0.013,2197.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.56,"d":"-7.560"},{"v":-10.06,"d":"-10.060"},{"v":-10.17,"d":"-10.170"},0]
[41509,2199.16626,"C101H178N4O47","Ganglioside GT1b (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11971",{"$nulls":4},"ZYVWBKWDMQJPLL-GEPFCUMRSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.62,-1.68,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},73,0,0,0.013,2199.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.25,"d":"-7.250"},{"v":-9.85,"d":"-9.850"},-9.964,0]
[41510,2199.16626,"C101H178N4O47","Ganglioside GT1c (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12001",{"$nulls":4},"CUSMRVXVPFOPPC-YNGQHZKQSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.62,-1.8,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},73,0,0,0.013,2199.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.36,"d":"-7.360"},{"v":-9.86,"d":"-9.860"},-9.964,0]
[41511,2203.17374,"C105H172N14O32P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05900","C05900",{"$nulls":37},0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D-alanine"]
[41512,2209.15039,"C102H176N4O47","Ganglioside GT1b (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11988",{"$nulls":4},"CPOIWIZYTKOAQA-BESYSKKZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.5,-1.81,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},72,0,0,0.013,2209.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.37,"d":"-7.370"},{"v":-9.98,"d":"-9.980"},-10.087,0]
[41513,2209.15039,"C102H176N4O47","Ganglioside GT1c (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12018",{"$nulls":4},"LWUIKSGTHLJGQX-OHGDQUHKSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.5,-1.92,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},72,0,0,0.013,2209.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.48,"d":"-7.480"},{"v":-9.98,"d":"-9.980"},-10.088,0]
[41514,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11973",{"$nulls":4},"RCCVWQHFEBKVDQ-UMVIONLXSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.7,-1.6,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.17,"d":"-7.170"},{"v":-9.77,"d":"-9.770"},-9.881,0]
[41515,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11987",{"$nulls":4},"GMOZRMZVTWWELV-RKBWIHCYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.86,-1.44,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.01,"d":"-7.010"},{"v":-9.61,"d":"-9.610"},-9.725,0]
[41516,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12003",{"$nulls":4},"FMTAOWPZEPQGCG-ZDKNWTAISA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.7,-1.71,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.27,"d":"-7.270"},{"v":-9.78,"d":"-9.780"},-9.882,0]
[41517,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12017",{"$nulls":4},"IAWNZHMRBJMGSX-ZOAAOFDGSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.86,-1.56,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.12,"d":"-7.120"},{"v":-9.62,"d":"-9.620"},-9.726,0]
[41518,2213.18189,"C102H180N4O47","Ganglioside GT1b (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11972",{"$nulls":4},"RXWJTMZFFSEFGQ-COOPMRMFSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.07,-1.24,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},74,0,0,0.013,2213.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.81,"d":"-6.810"},{"v":-9.41,"d":"-9.410"},-9.519,0]
[41519,2213.18189,"C102H180N4O47","Ganglioside GT1c (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12002",{"$nulls":4},"NEYDRJMRZKGFMA-QELNAKMKSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.07,-1.35,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},74,0,0,0.013,2213.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.91,"d":"-6.910"},{"v":-9.41,"d":"-9.410"},{"v":-9.52,"d":"-9.520"},0]
[41520,2222.78296,"C84H138N6O62","Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06625",{"$nulls":4},"RDUPXSKIKTZZLY-FKVHUISKSA-N",{"$nulls":30},0]
[41521,2225.18189,"C103H180N4O47","Ganglioside GT1b (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11989",{"$nulls":4},"LOSZEGAFXPCEHI-OWOAWMPGSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.31,-1,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},74,0,0,0.013,2225.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.57,"d":"-6.570"},{"v":-9.17,"d":"-9.170"},-9.281,0]
[41522,2225.18189,"C103H180N4O47","Ganglioside GT1c (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12019",{"$nulls":4},"MVVASPSUGQOULR-RYWQWFQNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.31,-1.11,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},74,0,0,0.013,2225.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.67,"d":"-6.670"},{"v":-9.18,"d":"-9.180"},-9.281,0]
[41523,2227.19751,"C103H182N4O47","Ganglioside GT1b (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11974",{"$nulls":4},"DVUKLBZZEFOHTI-PPOXVLJDSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.51,-0.79,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},75,0,0,0.013,2227.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.36,"d":"-6.360"},{"v":-8.96,"d":"-8.960"},-9.075,0]
[41524,2227.19751,"C103H182N4O47","Ganglioside GT1c (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12004",{"$nulls":4},"OUFDDAGCYLYPKD-YYDRNDETSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.51,-0.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},75,0,0,0.013,2227.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.47,"d":"-6.470"},{"v":-8.97,"d":"-8.970"},-9.075,0]
[41525,2237.18189,"C104H180N4O47","Ganglioside GT1b (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11991",{"$nulls":4},"FWSLPIRUQOOPBO-FQLLHZBDSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.39,-0.92,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},74,0,0,0.013,2237.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.49,"d":"-6.490"},{"v":-9.09,"d":"-9.090"},-9.198,0]
[41526,2237.18189,"C104H180N4O47","Ganglioside GT1c (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12021",{"$nulls":4},"VOYOERBQVMMBLE-JHIHPOKJSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.39,-1.03,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},74,0,0,0.013,2237.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.59,"d":"-6.590"},{"v":-9.09,"d":"-9.090"},-9.198,0]
[41527,2237.33601,"C110H202N2O39P2","Di[3-deoxy-D-manno-octulosonyl]-lipid A",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540+C06026","C06026",null,null,"KDO2-LIPID-A",null,4476,null,"DIXUKJUHGLIZGU-ZKUMOPDFSA-N","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",21,15.14,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},98,0,2,0.008,2237.34,18,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":10.72,"d":"10.720"},{"v":6.56,"d":"6.560"},4.649,0,null,"KDO2-lipid (A)",null,"TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[41528,2237.33601,"C110H202N2O39P2","[SL] Kdo2-lipid A",null,4,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000001",{"$nulls":3},27963,null,"DIXUKJUHGLIZGU-RBBLMZRZSA-N",{"$nulls":30},0]
[41529,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11976",{"$nulls":4},"PAFLFFXYQZIXGP-JLUASTOASA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.59,-0.71,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.28,"d":"-6.280"},{"v":-8.88,"d":"-8.880"},-8.992,0]
[41530,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11990",{"$nulls":4},"JQTGOYSMVTZWOO-HAIQAUEDSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.75,-0.56,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.12,"d":"-6.120"},{"v":-8.72,"d":"-8.720"},-8.836,0]
[41531,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12006",{"$nulls":4},"KEYCKIGVOLAROR-RPHGXXEFSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.59,-0.82,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.39,"d":"-6.390"},{"v":-8.89,"d":"-8.890"},-8.992,0]
[41532,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12020",{"$nulls":4},"HDNXAPIIVMAATF-JSBKFMPVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.75,-0.67,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.23,"d":"-6.230"},{"v":-8.73,"d":"-8.730"},-8.836,0]
[41533,2241.21314,"C104H184N4O47","Ganglioside GT1b (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11975",{"$nulls":4},"FXUXPQMJHIBGHT-RUYNZECFSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.96,-0.35,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},76,0,0,0.013,2241.21,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-5.92,"d":"-5.920"},{"v":-8.52,"d":"-8.520"},{"v":-8.63,"d":"-8.630"},0]
[41534,2241.21314,"C104H184N4O47","Ganglioside GT1c (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12005",{"$nulls":4},"GZLMBIJQZKTHPV-OTCHOCBWSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.96,-0.46,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},76,0,0,0.013,2241.21,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.02,"d":"-6.020"},{"v":-8.53,"d":"-8.530"},{"v":-8.63,"d":"-8.630"},0]
[41535,2285.08717,"C100H178N2O51P2","&alpha;-KDO-(2->8)-[&alpha;-KDO-(2->4)]-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12285",{"$nulls":4},"CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)COC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",3.44,-0.78,{"v":0,"d":"0.00"},{"v":7.996989617020943,"d":"8.00"},82,0,2,0.012,2285.09,28,47,{"$nulls":7},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.1,"d":"2.10"},{"v":2.6,"d":"2.60"},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":-8.91,"d":"-8.910"},{"v":-14.58,"d":"-14.580"},{"v":-16.55,"d":"-16.550"},0]
[41536,2291.38295,"C114H208N2O39P2","KDO2-lipid A, cold adapted",null,4,null,null,"Metacyc",{"$nulls":5},"KDO2-LIPID-IVA-COLD",{"$nulls":3},"YMYMIWUIGJUAIZ-LSPGFKFTSA-H","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",17.82,16.56,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},101,0,2,0.008,2291.38,18,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":12.13,"d":"12.130"},{"v":7.97,"d":"7.970"},6.066,0]
[41537,2303.27368,"C70H97N5O71S5","Chondroitin4-sulfate",{"$nulls":4},"KEGG_HMDB","Glycosaminoglycan degradation","map00531+C00634","C00634",null,"HMDB00652",{"$nulls":4},"PNOCSDIJELBTOO-BHQNPOKRSA-D",{"$nulls":30},0,null,"Chondroitin 4-sulfate_Chondroitin sulfate A_Chondroitin 4'-sulfate",{"$nulls":6},"hsa","dme"]
[41538,2323.33057,"C120H200N2O37P2","(Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12120","CPD-5163",{"$nulls":3},"ZPOXKQAYDHFPSN-ZPURKIBVSA-N","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",13.98,11.8,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0025681235960864,"d":"2.00"},71,0,2,0.009,2323.33,21,34,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.2,"d":"14.20"},{"v":9.56,"d":"9.560"},{"v":9.23,"d":"9.230"},9.223,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41539,2334.07373,"C101H171N5O55","Ganglioside GQ1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11947",{"$nulls":4},"ZGPDFGRHCXLZIF-VMHGIPKVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-6.88,-10.02,{"v":5.254187726762292e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},68,0,0,0.015,2334.07,34,55,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-17.44,"d":"-17.440"},{"v":-20.85,"d":"-20.850"},-20.991,0]
[41540,2336.08936,"C101H173N5O55","Ganglioside GQ1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11932",{"$nulls":4},"PRXZEZLIUMABNY-MTPISVLLSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-6.67,-9.81,{"v":5.254187726762292e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},69,0,0,0.015,2336.09,34,55,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-17.23,"d":"-17.230"},{"v":-20.64,"d":"-20.640"},-20.785,0]
[41541,2360.34453,"C112H208N3O42P3","phosphoethanolamine-Kdo2-lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-11653",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(CO)OP(O)(=O)OCCN)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",15.45,17.65,{"v":0.059350943102767575,"d":"0.06"},{"v":6.996992394382372,"d":"7.00"},103,0,3,0.008,2360.34,19,35,null,7.8,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.8,"d":"1.80"},{"v":2.3,"d":"2.30"},{"v":2.9,"d":"2.90"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},null,{"v":13.94,"d":"13.940"},{"v":10.4,"d":"10.400"},6.109,0]
[41542,2362.10498,"C103H175N5O55","Ganglioside GQ1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11948",{"$nulls":4},"PUCYGCLZNTWDHA-JSVSWJNXSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-5.99,-9.13,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},70,0,0,0.014,2362.11,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-16.55,"d":"-16.550"},{"v":-19.96,"d":"-19.960"},-20.102,0]
[41543,2364.12061,"C103H177N5O55","Ganglioside GQ1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11933",{"$nulls":4},"BIHZHBDPQQPHIM-IJTFOAQWSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-5.78,-8.92,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},71,0,0,0.014,2364.12,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-16.34,"d":"-16.340"},{"v":-19.75,"d":"-19.750"},-19.896,0]
[41544,2390.13648,"C105H179N5O55","Ganglioside GQ1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11949",{"$nulls":4},"FDXGDZUSPYPDEG-VPQBDDDGSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-5.1,-8.24,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},72,0,0,0.014,2390.14,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.66,"d":"-15.660"},{"v":-19.07,"d":"-19.070"},-19.213,0]
[41545,2392.1521,"C105H181N5O55","Ganglioside GQ1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11934",{"$nulls":4},"JGBVSNZOIAPDIV-IZZPKBJDSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-4.89,-8.03,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2392.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.46,"d":"-15.460"},{"v":-18.86,"d":"-18.860"},-19.007,0]
[41546,2416.1521,"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11951",{"$nulls":4},"OIQDHZKSBJYFLC-XILXVHDLSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-4.57,-7.71,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
[41547,2416.1521,"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11952",{"$nulls":4},"GEPUWRLCEOWUON-UCMLJJANSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.57,-7.71,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
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[41549,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11937",{"$nulls":4},"JJBYYLTXFGMHOK-NJMTUCJSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.36,-7.51,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.93,"d":"-14.930"},{"v":-18.33,"d":"-18.330"},{"v":-18.48,"d":"-18.480"},0]
[41550,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11950",{"$nulls":4},"BITZGAGOHCTQMK-KNSFWQNXSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-4.21,-7.35,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.77,"d":"-14.770"},{"v":-18.18,"d":"-18.180"},-18.324,0]
[41551,2420.18335,"C107H185N5O55","Ganglioside GQ1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11935",{"$nulls":4},"SZMGIWUOPZPSQP-VFOFNJQWSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-4,-7.15,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},75,0,0,0.014,2420.18,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.57,"d":"-14.570"},{"v":-17.97,"d":"-17.970"},-18.118,0]
[41552,2431.41504,"C117H216N2O45P2","heptosyl-KDO2-lipid A",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-929",{"$nulls":3},"QIMAILQIFJFDOU-QSECYARKSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",12.76,12.65,{"v":1.6579778747877764E-13,"d":"0.00"},{"v":5.036272634130369,"d":"5.04"},102,0,2,0.009,2431.42,23,39,null,-3.9,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":10.07,"d":"10.070"},{"v":6.8,"d":"6.800"},4.923,0,{"$nulls":11},"Ecocyc"]
[41553,2446.19898,"C109H187N5O55","Ganglioside GQ1c (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11953",{"$nulls":4},"RWEKXNHIQHNUFY-QYIRSSOTSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-3.32,-6.46,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},76,0,0,0.014,2446.2,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-13.88,"d":"-13.880"},{"v":-17.29,"d":"-17.290"},-17.434,0]
[41554,2448.2146,"C109H189N5O55","Ganglioside GQ1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11938",{"$nulls":4},"VXMSRMPRWVALSI-VWFXNOPZSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-3.11,-6.26,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},77,0,0,0.014,2448.21,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-13.68,"d":"-13.680"},{"v":-17.08,"d":"-17.080"},-17.228,0]
[41555,2448.76952,"C88H149N2O74P","oligosaccharide phosphate",{"$nulls":4},"KEGG_Metacyc",null,null,"C03632",null,null,"GLUCOSYL3-MANNOSYL9-N-ACETYLGLUCOSA",{"$nulls":3},"ZRARWAFUFJIPIQ-XPBGTQQFSA-L","CC(=O)NC1C(O)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C2O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OP(O)(O)=O)OC1CO",-31.56,-28.7,{"v":5.517850823587716E-13,"d":"0.00"},{"v":2.0031067705412853,"d":"2.00"},44,0,1,0.018,2448.77,45,73,null,-3.9,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":-29.1,"d":"-29.100"},{"v":-30.19,"d":"-30.190"},-31.258,0]
[41556,2472.2146,"C111H189N5O55","Ganglioside GQ1c (d18:1/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11955",{"$nulls":4},"CIDVSSPVUACBLX-JHVCRTFZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",-2.79,-5.94,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},77,0,0,0.014,2472.21,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-13.36,"d":"-13.360"},{"v":-16.76,"d":"-16.760"},-16.907,0]
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[41559,2476.24585,"C111H193N5O55","Ganglioside GQ1c (d18:0/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11939",{"$nulls":4},"WNNMZKKGAWOKSX-WJCNVEPPSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-2.22,-5.37,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},79,0,0,0.014,2476.25,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.79,"d":"-12.790"},{"v":-16.19,"d":"-16.190"},-16.339,0]
[41560,2485.3833,"C126H210N2O42P2","(Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12121","CPD-5164",{"$nulls":3},"WMSWZXXUBKPOOZ-CPZBINJNSA-N","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",12.21,10.03,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0026484281288472,"d":"2.00"},74,0,2,{"v":0.01,"d":"0.010"},2485.38,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":7.79,"d":"7.790"},{"v":7.46,"d":"7.460"},7.452,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
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[41562,2490.26148,"C112H195N5O55","Ganglioside GQ1c (d18:0/23:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11941",{"$nulls":4},"SYWOETIEUCTYNV-UOYKXGMQSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.78,-4.92,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},80,0,0,0.014,2490.26,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.34,"d":"-12.340"},{"v":-15.75,"d":"-15.750"},-15.895,0]
[41563,2499.45248,"C120H220N4O45P2","L-Ara4N-modified KDO2-Lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"L-ARA4N-MODIFIED-KDO2-LIPID-A",{"$nulls":3},"RYVJLJVPSMBXLB-SWFLZAEGSA-L","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(=O)OC3OCC(N)C(O)C3O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(=O)OC1OCC(N)C(O)C1O",10.84,11.42,{"v":0.7975647071145865,"d":"0.80"},{"v":4.000992342360681,"d":"4.00"},102,0,2,0.009,2499.45,22,39,null,9.1,{"v":8.5,"d":"8.50"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,null,{"v":1.1,"d":"1.10"},{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":2.8,"d":"2.80"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},null,null,{"v":7.12,"d":"7.120"},{"v":4.92,"d":"4.920"},{"v":5.75,"d":"5.750"},0,{"$nulls":11},"Ecocyc"]
[41564,2500.24585,"C113H193N5O55","Ganglioside GQ1c (d18:1/24:1(15Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11958",{"$nulls":4},"TXMPPKHRKYDPIW-NIOXSAECSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",-1.9,-5.05,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},79,0,0,0.014,2500.25,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.47,"d":"-12.470"},{"v":-15.87,"d":"-15.870"},-16.018,0]
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[41569,2518.29297,"C114H199N5O55","Ganglioside GQ1c (d18:0/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11944",{"$nulls":4},"LVJYFZMFHUACMV-ZKFMYSRJSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.89,-4.03,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},82,0,0,0.014,2518.29,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.45,"d":"-11.450"},{"v":-14.86,"d":"-14.860"},-15.006,0]
[41570,2528.2771,"C115H197N5O55","Ganglioside GQ1c (d18:1/26:1(17Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11961",{"$nulls":4},"PCICGYBIBGIYRA-IUWLHXSCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",-1.01,-4.16,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},81,0,0,0.013,2528.28,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.58,"d":"-11.580"},{"v":-14.98,"d":"-14.980"},-15.129,0]
[41571,2530.29297,"C115H199N5O55","Ganglioside GQ1c (d18:0/26:1(17Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11946",{"$nulls":4},"AVEFIEYMDCFNCH-XOOKDONOSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",-0.81,-3.95,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},82,0,0,0.013,2530.29,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.37,"d":"-11.370"},{"v":-14.78,"d":"-14.780"},-14.923,0]
[41572,2530.29297,"C115H199N5O55","Ganglioside GQ1c (d18:1/26:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11960",{"$nulls":4},"MRMOLQSJSJISNF-WIHPQNJESA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.65,-3.8,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},82,0,0,0.013,2530.29,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.22,"d":"-11.220"},{"v":-14.62,"d":"-14.620"},-14.767,0]
[41573,2532.30859,"C115H201N5O55","Ganglioside GQ1c (d18:0/26:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11945",{"$nulls":4},"RKMKIQQJJBVECI-WAHZSMFXSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.45,-3.59,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},83,0,0,0.013,2532.31,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.01,"d":"-11.010"},{"v":-14.42,"d":"-14.420"},-14.561,0]
[41574,2552.03506,"C119H154N21O40Cl","Ramoplanin A2",{"$nulls":4},"KEGG",null,null,"C12008",{"$nulls":3},"81988-88-7",null,null,"KGZHFKDNSAEOJX-WIFQYKSHSA-N",{"$nulls":30},0]
[41575,2623.47842,"C124H228N2O51P2","heptosyl2-KDO2-lipid A",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-930",{"$nulls":3},"MVLFKXQHQYOOOH-JMRRDJIDSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",9.98,10.25,{"v":1.3990524629936687E-13,"d":"0.00"},{"v":5.036272634130369,"d":"5.04"},106,0,2,{"v":0.01,"d":"0.010"},2623.48,27,45,null,-4,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":7.67,"d":"7.670"},{"v":4.4,"d":"4.400"},2.522,0,{"$nulls":11},"Ecocyc"]
[41576,2647.43628,"C132H220N2O47P2","(Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12122","CPD-5165",{"$nulls":3},"IOYSGTVJJKIUCN-MGGUUVKLSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41577,2681.24446,"C123H202N2O57P2","(O16 antigen)x2 undecaprenyl diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2268",{"$nulls":4},"CC1OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(OC3C(OCC4OC(OC5C(O)C(C)OC(OC6C(O)C(COC7OC(CO)C(O)C(O)C7O)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6NC(C)=O)C5OC(C)=O)C(O)C(O)C4O)OC(C(O)CO)C3O)C2NC(C)=O)C(OC(C)=O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1O",-3.59,-0.88,{"v":7.030963962144516e-13,"d":"0.00"},{"v":2.0039167098002477,"d":"2.00"},71,0,2,0.011,2681.24,29,52,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.7,"d":"11.70"},{"v":12,"d":"12.00"},{"v":12.3,"d":"12.30"},{"v":12.6,"d":"12.60"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":-3.11,"d":"-3.110"},{"v":-3.43,"d":"-3.430"},-3.433,0]
[41578,2701.4291,"C124H227N2O54P3","phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2240",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",10.58,7.94,{"v":0,"d":"0.00"},{"v":7.99553101633367,"d":"8.00"},108,0,3,{"v":0.01,"d":"0.010"},2701.43,27,47,{"$nulls":7},{"v":0.4,"d":"0.40"},{"v":0.9,"d":"0.90"},{"v":1.4,"d":"1.40"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.5,"d":"5.50"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":3.18,"d":"3.180"},{"v":-2.2,"d":"-2.200"},-4.952,0]
[41579,2728.12333,"C111H173N21O58","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2288",{"$nulls":4},"CC(NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C2CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)C(OC(CO)C3OC3OC(CO)C(O)C(O)C3NC(C)=O)OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C5O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N2)C(NC(C)=O)C3O)C(O)=O)C(O)=O)C(O)=O",-25.03,-23.56,{"v":0.7597469266479578,"d":"0.76"},{"v":6.999921651920653,"d":"7.00"},33,0,0,0.014,2728.12,38,59,null,9.5,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":4,"d":"4.00"},{"v":4.3,"d":"4.30"},{"v":4.6,"d":"4.60"},null,{"v":-32.55,"d":"-32.550"},{"v":-41.93,"d":"-41.930"},-43.706,0]
[41580,2746.1339,"C111H175N21O59","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2266",{"$nulls":4},"CC(NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC4OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C4NC(C)=O)C(O)=O)C(=O)NC(C)C(O)=O)C(NC(C)=O)C5O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-22.47,-21.46,{"v":0,"d":"0.00"},{"v":7.999873680045026,"d":"8.00"},52,0,0,0.014,2746.13,39,61,{"$nulls":7},{"v":2.9,"d":"2.90"},{"v":3.3,"d":"3.30"},{"v":3.5,"d":"3.50"},{"v":3.8,"d":"3.80"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":-33.37,"d":"-33.370"},{"v":-46,"d":"-46.000"},-48.282,0]
[41581,2748.29923,"C127H203N9O52P2","(enterobacterial common antigen)x3 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2139",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(OC7OC(CO)C(OC8OC(C(OC9OC(C)C(NC(C)=O)C(O)C9O)C(O)C8NC(C)=O)C(O)=O)C(O)C7NC(C)=O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",-1.56,-1.1,{"v":0,"d":"0.00"},{"v":4.999987084435958,"d":"5.00"},68,0,2,{"v":0.01,"d":"0.010"},2748.3,27,49,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.7,"d":"2.70"},{"v":3.1,"d":"3.10"},{"v":3.5,"d":"3.50"},{"v":3.9,"d":"3.90"},{"v":19,"d":"19.00"},{"v":19.4,"d":"19.40"},{"v":19.9,"d":"19.90"},{"v":-8.57,"d":"-8.570"},{"v":-12.77,"d":"-12.770"},{"v":-13.13,"d":"-13.130"},0]
[41582,2785.53125,"C130H238N2O56P2","glucosyl-heptosyl2-KDO2-lipid A",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-932",{"$nulls":3},"HDKHSFRFZFJRSI-MVTQOQRPSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.86,8.48,{"v":1.3990524629936687E-13,"d":"0.00"},{"v":5.036272634130369,"d":"5.04"},109,0,2,0.011,2785.53,30,50,null,-4,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":5.9,"d":"5.900"},{"v":2.63,"d":"2.630"},0.751,0,{"$nulls":11},"Ecocyc"]
[41583,2799.16045,"C114H178N22O59","three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2296",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C2CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)C(OC(CO)C3OC3OC(CO)C(O)C(O)C3NC(C)=O)OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C5O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N2)C(NC(C)=O)C3O)C(O)=O)C(O)=O)C(O)=O",-25.57,-24.11,{"v":0.7597469266479578,"d":"0.76"},{"v":6.999925755464964,"d":"7.00"},35,0,0,0.014,2799.16,39,60,null,9.5,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},null,{"v":-33.12,"d":"-33.120"},{"v":-42.48,"d":"-42.480"},-44.243,0]
[41584,2809.48901,"C138H230N2O52P2","(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12123","CPD-5166",{"$nulls":3},"VNYRSEASZNQGSH-UDMAQEQJSA-N","CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O",1.25,-0.92,{"v":6.990524629936669e-13,"d":"0.00"},{"v":2.003520586245748,"d":"2.00"},67,0,2,0.012,2497.21,30,49,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.7,"d":"11.70"},{"v":12.1,"d":"12.10"},{"v":12.4,"d":"12.40"},{"v":12.7,"d":"12.70"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":-3.17,"d":"-3.170"},{"v":-3.49,"d":"-3.490"},-3.499,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41585,2812.68361,"C182H354O17","trehalose-cis-methoxy-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-852",{"$nulls":3},"RZQKBZRYWGQSEN-BNGQEBJNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",56.03,64.13,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},166,0,0,0.003,2812.68,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":64.13,"d":"64.130"},{"v":64.13,"d":"64.130"},64.131,0]
[41586,2836.68361,"C184H354O17","trehalose-cis-keto-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-854",{"$nulls":3},"JMEGKOQDFJPDPC-WRBGCHAJSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",57.79,65.39,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},168,0,0,0.003,2836.68,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":65.39,"d":"65.390"},{"v":65.39,"d":"65.390"},65.394,0]
[41587,2840.71491,"C184H358O17","trehalose-trans-methoxy-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-853",{"$nulls":3},"ZYSAHCDSMVTKLN-OJVQPHEVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",56.69,64.71,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},166,0,0,0.003,2840.71,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":64.71,"d":"64.710"},{"v":64.71,"d":"64.710"},64.705,0]
[41588,2843.40643,"C130H212N16O49P2","a peptidoglycan dimer (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12260",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",-1.64,-2.25,{"v":0,"d":"0.00"},{"v":7.999926935240949,"d":"8.00"},90,0,2,0.011,2843.41,31,48,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.1,"d":"3.10"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},{"v":-13.83,"d":"-13.830"},{"v":-23.29,"d":"-23.290"},-24.721,0]
[41589,2844.75418,"C131H229N39O31","Melitten",{"$nulls":4},"KEGG",null,null,"C11198",{"$nulls":3},"20449-79-0",null,null,"VDXZNPDIRNWWCW-UHFFFAOYSA-N",{"$nulls":30},0,null,"Melittin"]
[41590,2864.71491,"C186H358O17","trehalose-trans-keto-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-855",{"$nulls":3},"AGNTXTQVQGWABR-CVAONIELSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",58.45,65.97,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},168,0,0,0.003,2864.71,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":65.97,"d":"65.970"},{"v":65.97,"d":"65.970"},65.968,0]
[41591,2865.49758,"C130H239N2O59P3","glucosyl-heptosyl2-KDO2-lipid A-phosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-933",{"$nulls":3},"ATJQATNWENUQDP-STDFDQCESA-G","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.52,6.09,{"v":1.995262314968843e-14,"d":"0.00"},{"v":7.0160112234832175,"d":"7.02"},111,0,3,0.011,2865.5,31,52,null,-4.7,{"$nulls":5},{"v":0.3,"d":"0.30"},{"v":0.8,"d":"0.80"},{"v":1.4,"d":"1.40"},{"v":2.8,"d":"2.80"},{"v":5.4,"d":"5.40"},{"v":5.9,"d":"5.90"},{"v":6.4,"d":"6.40"},{"v":10.7,"d":"10.70"},{"v":3.17,"d":"3.170"},{"v":-1.53,"d":"-1.530"},-4.073,0,{"$nulls":11},"Ecocyc"]
[41592,2893.49249,"C131H239N2O60P3","heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2238",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.79,5.54,{"v":0,"d":"0.00"},{"v":7.99553101633367,"d":"8.00"},112,0,3,0.011,2893.49,31,53,{"$nulls":7},{"v":0.4,"d":"0.40"},{"v":0.9,"d":"0.90"},{"v":1.4,"d":"1.40"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.5,"d":"5.50"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":0.78,"d":"0.780"},{"v":-4.6,"d":"-4.600"},-7.353,0]
[41593,2907.53297,"C135H224N20O45P2","a peptidoglycan dimer (tetrapeptide)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12308",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-12.85,-9.81,{"v":0.060159456289213736,"d":"0.06"},{"v":4.000146198925178,"d":"4.00"},95,0,2,0.011,2907.53,31,44,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":3.9,"d":"3.90"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-13.14,"d":"-13.140"},{"v":-13.12,"d":"-13.120"},-12.895,0]
[41594,2911.46903,"C135H220N16O49P2","a peptidoglycan dimer (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12231",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",-0.16,-0.59,{"v":0,"d":"0.00"},{"v":7.999926935240949,"d":"8.00"},93,0,2,0.011,2911.47,31,48,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.1,"d":"3.10"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},{"v":-12.17,"d":"-12.170"},{"v":-21.63,"d":"-21.630"},-23.061,0]
[41595,2931.58065,"C136H210N40O31S","Cosyntropin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C06926",{"$nulls":3},"16960-16-0",3901,null,"ZOEFCCMDUURGSE-CQVUSSRSSA-N",{"$nulls":30},0]
[41596,2971.54175,"C144H240N2O57P2","(Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12124","CPD-5167",{"$nulls":3},"YRUUGXZUKTWFST-JNAUNXQKSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41597,2973.45882,"C131H240N2O63P4","phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2239",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.45,4.83,{"v":0,"d":"0.00"},{"v":7.994117923274776,"d":"7.99"},114,0,4,0.011,2973.46,32,55,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":3.43,"d":"3.430"},{"v":-1.79,"d":"-1.790"},-5.132,0]
[41598,2977.2558,"C120H192N24O63","three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2213",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC=C(NC(C)=O)C5OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C4O)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-24.08,-23.12,{"v":0,"d":"0.00"},{"v":7.999880293997301,"d":"8.00"},85,0,0,0.014,2977.26,43,66,{"$nulls":7},{"v":2.9,"d":"2.90"},{"v":3.3,"d":"3.30"},{"v":3.5,"d":"3.50"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.1,"d":"4.10"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":-35.12,"d":"-35.120"},{"v":-47.72,"d":"-47.720"},-49.938,0]
[41599,3049.6072,"C141H234N22O47P2","a peptidoglycan dimer (E. faeciums)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12310",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-14.01,-11.06,{"v":0.060159456289213736,"d":"0.06"},{"v":4.00014851260324,"d":"4.00"},99,0,2,0.011,3049.61,33,46,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-14.52,"d":"-14.520"},{"v":-14.28,"d":"-14.280"},-13.971,0]
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[41602,3137.5273,"C137H252N2O68P4","glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-935",{"$nulls":3},"KVWQNVQKBUIDJM-PTTXZDEDSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.4,2.14,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},117,0,4,0.011,3137.53,36,60,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":0.73,"d":"0.730"},{"v":-4.62,"d":"-4.620"},-7.774,0,{"$nulls":11},"Ecocyc"]
[41603,3193.51713,"C139H252N2O70P4","kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2257",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",5.95,3.35,{"v":0,"d":"0.00"},{"v":7.994117923274776,"d":"7.99"},119,0,4,0.011,3193.52,36,62,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":1.95,"d":"1.950"},{"v":-3.28,"d":"-3.280"},-6.616,0]
[41604,3295.64746,"C156H260N2O67P2","Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12232","CPD-5169",{"$nulls":3},"MLMXJWWXMCLAMG-FTSRHZIGSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41605,3299.58012,"C143H262N2O73P4","galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-936",{"$nulls":3},"UGEYOASCEBOEQO-OZMVRWPHSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",2.28,0.37,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},120,0,4,0.012,3299.58,39,65,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-1.04,"d":"-1.040"},{"v":-6.39,"d":"-6.390"},-9.544,0,{"$nulls":11},"Ecocyc"]
[41606,3339.57503,"C145H262N2O74P4","inner core oligosaccharide lipid A (E coli)",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2295",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.92,2.62,{"v":0,"d":"0.00"},{"v":7.994117923274776,"d":"7.99"},121,0,4,0.011,3339.58,38,66,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":1.22,"d":"1.220"},{"v":-4,"d":"-4.000"},{"v":-7.34,"d":"-7.340"},0]
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[41609,3355.81871,"C149H246N44O42S","Sermorelin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C08192",{"$nulls":3},"86168-78-7",null,null,"WGWPRVFKDLAUQJ-UHFFFAOYSA-N",{"$nulls":30},0]
[41610,3391.73598,"C153H252N28O53P2","a peptidoglycan dimer (S. aureus)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12259",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-20.8,-18.22,{"v":0.1424691998103998,"d":"0.14"},{"v":4.00014851260324,"d":"4.00"},111,0,2,0.011,3391.74,39,52,null,8.1,{"v":7.5,"d":"7.50"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-22.46,"d":"-22.460"},{"v":-21.95,"d":"-21.950"},-21.091,0]
[41611,3429.71332,"C145H240N44O48S2","Calcitonin",{"$nulls":4},"KEGG",null,null,"C06865",{"$nulls":3},"9007-12-09",null,null,"BBBFJLBPOGFECG-UHFFFAOYSA-N",{"$nulls":30},0,null,"Cibacalcin",{"$nulls":6},"hsa","dme"]
[41612,3457.7002,"C162H270N2O72P2","(Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12117","CPD-5170",{"$nulls":3},"AALOZWVGCDVETJ-XSNQQLSJSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41613,3461.63294,"C149H272N2O78P4","galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-937",{"$nulls":3},"LAPWODNPRHFJAO-PBHKDITNSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",0.16,-1.4,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},123,0,4,0.012,3461.63,42,70,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-2.81,"d":"-2.810"},{"v":-8.16,"d":"-8.160"},-11.315,0,{"$nulls":11},"Ecocyc"]
[41614,3501.62786,"C151H272N2O79P4","glucosyl-inner core oligosaccharide lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2247",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",2.8,0.77,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},124,0,4,0.012,3501.63,41,71,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-0.64,"d":"-0.640"},{"v":-5.99,"d":"-5.990"},-9.145,0]
[41615,3623.68577,"C155H282N2O83P4","galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-938",{"$nulls":3},"NZUSHJLKDNVQEI-PHOGZBPFSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-1.95,-3.17,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},126,0,4,0.012,3623.69,45,75,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-4.58,"d":"-4.580"},{"v":-9.93,"d":"-9.930"},-13.086,0,{"$nulls":11},"Ecocyc"]
[41616,3663.68068,"C157H282N2O84P4","galactosyl-glucosyl-inner core oligosaccharide lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2258",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",0.68,-1,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},127,0,4,0.012,3663.68,44,76,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-2.41,"d":"-2.410"},{"v":-7.76,"d":"-7.760"},-10.915,0]
[41617,3815.74915,"C162H294N2O89P4","Lipid A-core",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-939",{"$nulls":3},"WGXIKJCOUPNGSG-UHNYCSQFSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-4.74,-5.57,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},130,0,4,0.013,3815.75,49,81,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-6.98,"d":"-6.980"},{"v":-12.34,"d":"-12.340"},-15.487,0,{"$nulls":11},"Ecocyc"]
[41618,3899.74679,"C162H299N2O92P5","lipid A-core 1-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1151",{"$nulls":3},"HFRHLBATQRPVOL-UHNYCSQFSA-H","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(=O)OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-6.11,-11.36,{"v":1.5886564694485517E-14,"d":"0.00"},{"v":6.215117139807856,"d":"6.22"},132,0,3,0.013,3899.75,52,85,null,-5.1,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":0.7,"d":"0.70"},{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":3.2,"d":"3.20"},{"v":5.8,"d":"5.80"},{"v":7.4,"d":"7.40"},{"v":9.5,"d":"9.50"},{"v":16.5,"d":"16.50"},{"v":-15.57,"d":"-15.570"},{"v":-18.36,"d":"-18.360"},-20.443,0,{"$nulls":11},"Ecocyc"]
[41619,4290.82471,"C175H317N5O101P6","LPScore",null,4,null,null,"HMDB",null,null,"c0338",null,"HMDB13471","CPD0-2271",null,59309,null,null,"CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O",1.54,-7.86,{"v":0,"d":"0.00"},{"v":7.9956266609984485,"d":"8.00"},145,0,6,0.0123,4293.21,53,91,{"$nulls":7},0.4,0.88,1.31,1.82,2.36,5.46,5.97,6.5,-10.664,-14.511,-17.185,0]
[41620,4536.71,"C198H320N28O87P2","a peptidoglycan with L,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11999",{"$nulls":34},0]
[41621,4536.71,"C198H320N28O87P2","a peptidoglycan with D,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12000",{"$nulls":34},0]
[41622,4604.828,"C203H328N28O87P2","a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12261",{"$nulls":34},0]
[41623,5224.16846,"C211H376N8O126P6","LPS-o-antigen",{"$nulls":4},"HMDB",null,null,"C00338",null,"HMDB13470","CPD0-2294",null,16412,null,null,"CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O",-8.18,-17.58,{"v":0,"d":"0.00"},{"v":7.9956266609984485,"d":"8.00"},163,0,6,{"v":0.013,"d":"0.0130"},5227.06,68,116,{"$nulls":7},0.4,0.88,1.31,1.82,2.36,5.46,5.97,6.5,-20.382,-24.229,-26.903,0,null,"Lipopolysaccharide_LPS",{"$nulls":6},"hsa","dme"]

{"sheet":"GCstds","index":11,"n_rows":59,"n_cols":121,"rows_kept":59,"hidden":true,"merged":[[0,10,0,19],[0,110,0,119]]}
["ID","Metabolite","Std Retention time (RT)","Database RT","Std amount (nmol)","Std Peak Intensity","Response Factor","Derivative","MW","Quant ion","Qual ions",{"$nulls":98},"Quant ion intensity","Qual ion intensity (relative to quant = 100)"]
["Pyruvate","Pyruvate",null,6.55,10,null,{"$f":"IFERROR(F2/E2,\"\")","v":0},"O,O",232,217,131,189,{"$nulls":97},100,24,8]
["Alanine","L-alanine",null,6.73,10,null,{"$f":"IFERROR(F3/E3,\"\")","v":0},"N,O",233,116,190,100,218,86,59,{"$nulls":94},100,7,4,3,2,8]
["Glycine","glycine",null,9.07,10,null,0,"N,O",219,102,204,176,59,{"$nulls":96},100,10,9,11]
["Oxalic acid","oxalate",null,7.046,5,null,0,"O,O",234,190,133,219,66,52,{"$nulls":95},100,92,68,138,196]
["Valine","l-valine",null,8.02,10,null,0,"N,O",261,144,218,100,246,{"$nulls":96},100,22,6,2]
["Leucine","l-leucine",null,8.65,10,null,0,"N,O",275,158,232,218,100,102,260,{"$nulls":94},100,6,4,5,5,2]
["orthophosphate","orthophosphate",null,8.67,null,null,"","3O",314,299,314,211,133,283,207,{"$nulls":94},100,19,9,10,5,5]
["Isoleucine","L-isoleucine",null,8.89,10,null,0,"N,O",275,158,218,232,260,100,{"$nulls":95},100,22,6,2,6]
["Proline","l-Proline",null,8.96,10,null,0,"N,O",259,142,216,100,244,{"$nulls":96},100,7,2,1]
["Succinic acid","succinate",null,9.12,5,null,0,"2O",262,247,129,55,172,{"$nulls":96},100,66,76,25]
["nor-Leucine","l-norleucine",null,9.17,10,null,0,"N,O",275,158,232,218,100,260,{"$nulls":95},100,5,4,4,2]
["Fumaric acid","fumarate",null,9.51,5,null,0,"2O",260,245,143,83,133,115,{"$nulls":95},100,13,13,7,5]
["Serine","l-serine",null,9.63,10,null,0,"N,2O",321,204,218,100,278,306,188,133,116,{"$nulls":92},100,60,17,8,5,8,8,5]
["Threonine","l-threonine",null,9.9,10,null,0,"N,O,O",335,218,117,291,101,320,203,{"$nulls":94},100,67,39,30,7,10]
["Erythrose","D-erythrose",null,10.59,10,null,0,"3O, OMO",365,205,117,133,161,103,{"$nulls":95},100,73,23,27,23]
["Malic acid","(S)-malate",null,10.96,5,null,0,"3O",350,233,245,133,335,189,307,265,175,101,{"$nulls":91},100,56,61,23,38,13,13,28,31]
["Aspartic acid","L-aspartate",null,11.29,10,null,0,"N,2O",349,232,218,100,306,202,188,117,{"$nulls":93},100,24,28,3,10,8,6]
["Methionine","l-methionine",null,11.29,10,null,0,"N,O",293,176,128,219,293,250,160,{"$nulls":94},100,41,16,11,8,3]
["5-oxoproline/Glutamine","L-Glutamine",null,11.34,10,null,0,"N,O",273,156,230,258,{"$nulls":97},100,13,13]
["γ-Aminobutyric acid (GABA)","4-aminobutanoate",null,11.41,5,null,0,"2N,O",319,174,304,59,86,100,216,133,{"$nulls":93},100,41,4,6,4,4,4]
["α-Ketoglutaric acid","2-Oxoglutarate",null,11.84,5,null,0,"2O,OMO",318,198,304,288,156,229,244,186,170,112,89,{"$nulls":90},100,46,48,68,24,15,40,22,22,63]
["Phosphoenolpyruvate ","phosphoenolpyruvate",null,12.08,4,null,0,"3O",384,369,211,299,217,{"$nulls":96},100,43,37,35]
["Glutamic  acid","L-Glutamate",null,12.27,10,null,0,"N,2O",362,246,128,348,156,230,363,218,320,258,204,100,{"$nulls":89},100,22,8,8,7,4,5,2,2,3,7]
["Phenylalanine","l-phenylalanine",null,12.36,10,null,0,"N,O",309,218,192,266,100,91,294,{"$nulls":94},100,74,8,15,15,3]
["Tartaric acid","(R,R)-Tartaric acid",null,12.41,5,null,0,"4O",438,292,219,423,189,305,333,277,175,133,321,263,{"$nulls":89},100,50,20,27,19,8,9,8,21,5,4]
["Xylose","D-xylose",null,12.59,1,null,0,"4O,OMO",467,103,217,307,189,277,160,{"$nulls":94},100,100,100,29,25,25]
["Arabinose","D-arabinose",null,12.65,1,null,0,"4O,OMO",467,103,217,307,189,277,160,{"$nulls":94},100,100,100,26,24,21]
["Asparagine","L-Asparagine",null,12.74,10,null,0,"2N,O",348,231,116,132,188,218,202,141,258,333,348,159,100,{"$nulls":88},100,131,62,45,24,17,19,9,9,8,10,30]
["Rhamnose","D-rhamnose",null,13.15,1,null,0,"4O,OMO",481,117,160,227,321,219,{"$nulls":95},100,87,60,25,24]
["β-glycerophosphate (glycerol 2-phosphate)","Glycerol 2-phosphate",null,13.23,5,null,0,"4O",460,243,299,211,445,389,129,315,{"$nulls":93},100,78,32,13,12,22,18]
["Putrescine","putrescine",null,13.37,5,null,0,"4N",376,174,214,361,200,{"$nulls":96},100,10,3,6]
["cis-aconitic acid","cis-aconitate",null,13.43,5,null,0,"3O",390,229,375,285,211,133,346,300,215,97,272,257,67,{"$nulls":88},100,79,37,35,29,12,9,23,13,8,8,26]
["Dihydroxyacetone phosphate (DHAP)","Glycerone phosphate",null,13.495,5,null,0,"3O,OMO",415,400,315,299,173,89,{"$nulls":95},100,136,104,38,34]
["α-glycerophosphate (glycerol 3-phosphate)","sn-Glycerol 3-phosphate",null,13.55,5,null,0,"4O",460,357,299,445,315,370,211,{"$nulls":94},100,88,21,22,19,15]
["3-phosphoglycerate (PGA)","3-Phospho-D-glycerate",null,13.95,5,null,0,"4O",474,357,299,387,227,315,459,211,{"$nulls":93},100,78,51,37,37,37,22]
["Isocitric acid","isocitrate",null,14.05,5,null,0,"4O",477,273,375,363,347,465,305,319,{"$nulls":93},100,19,21,20,10,9,7]
["Ornithine","l-ornithine",null,14.05,10,null,0,"3N,O",420,142,174,200,420,258,100,214,330,405,303,{"$nulls":90},100,60,12,29,9,7,11,5,4,6]
["3-phosphoglyceraldehyde (GAP)","DL-Glyceraldehyde 3-phosphate",null,14.13,10,null,0,"5O",460,103,299,343,173,129,211,75,{"$nulls":93},100,16,12,16,21,9,35]
["Fructose ","D-fructose",null,14.5,1,null,0,"5O,OMO",569,307,103,217,227,364,{"$nulls":95},100,100,100,26,15]
["Mannose","D-mannose",null,14.67,1,null,0,"5O,OMO",569,319,205,160,217,{"$nulls":96},100,100,63,46]
["Galactose","D-galactose",null,14.67,1,null,0,"5O,OMO",569,319,205,160,217,103,{"$nulls":95},100,100,49,65,31]
["Glucose","D-glucose",null,14.72,1,null,0,"5O,OMO",569,319,205,160,217,103,{"$nulls":95},100,100,68,49,29]
["Lysine","l-lysine",null,14.92,10,null,0,"3N,O",434,174,317,156,230,128,434,419,200,218,186,{"$nulls":90},100,70,37,25,26,6,2,9,9,4]
["Histidine","L-Histidine",null,14.93,10,null,0,"2N,O",371,154,254,218,356,371,238,226,100,{"$nulls":92},100,45,10,7,2,4,3,5]
["scyllo-inositol","scyllo-inositol",null,15.78,1,null,0,"6O",612,318,305,217,191,204,393,367,291,265,133,129,103,{"$nulls":88},100,75,64,36,34,7,3,6,6,11,10,6]
["myo-inositol","myo-inositol",null,16.29,1,null,0,"6O",606,305,217,318,191,265,204,{"$nulls":94},100,113,113,83,38,113,97]
["Ribose 5-phosphate","D-ribose 5-phosphate",null,16.4,1,null,0,"5O,OMO",619,315,217,299,357,459,403,{"$nulls":94},100,46,62,16,15,13]
["Ribulose 5-phosphate","D-ribulose 5-phosphate",null,16.49,1,null,0,"5O,OMO",617,357,299,387,315,217,207,{"$nulls":94},100,25,3,6,1,6]
["Tryptophan","L-tryptophan",null,17.17,20,null,0,"N,O",348,202,348,231,130,219,291,{"$nulls":94},100,1.4,2.8,4.2,2.1,2.5]
["Fructose 1-phosphate","D-fructose 1-phosphate",null,17.78,1,null,0,"6O,OMO",719,173,299,315,387,217,354,414,103,{"$nulls":92},41,53,44,100,31,9,9,53]
["Fructose 6-phosphate","D-fructose 6-phosphate",null,17.85,1,null,0,"6O,OMO",719,315,217,299,459,357,103,{"$nulls":94},100,68,43,9,18,20]
["Glucose 6-phosphate","D-glucose 6-phosphate",null,17.93,1,null,0,"6O,OMO",719,387,299,315,357,160,217,471,{"$nulls":93},100,60,37,40,47,23,3]
["myo-inositol 3-phosphate","1D-myo-Inositol 3-phosphate",null,18.61,1,null,0,"7O",764,318,315,299,387,217,191,433,{"$nulls":93},100,69,54,41,16,13,6]
["Sucrose ","sucrose",null,20.03,1,null,0,"8O",918,361,217,437,271,103,129,169,451,319,{"$nulls":91},100,90,38,30]
["Trehalose","alpha,alpha-Trehalose",null,20.65,1,null,0,"8O",918,361,191,217,204,271,103,129,169,243,331,319,{"$nulls":89},100,90,70,35]
[null,"6-phospho-D-gluconate",null,17.76,{"$nulls":5},357,299,387,315,217,471,{"$nulls":94},53,74,100,43,19,10]
[null,"D-gluconic acid",null,15.56,{"$nulls":5},333,292,319,305,205,217,423,435,359,{"$nulls":91},100,79,47,38,34,32,19,15,15]
[null,"tetradecanoic acid",null,14.23,{"$nulls":5},285,300,117,129,145,75,55,{"$nulls":93},100,3,113,57,30,92,27]

{"sheet":"RTcalculator","index":12,"n_rows":191,"n_cols":35,"rows_kept":191,"merged":[[7,14,7,16]]}
[{"$f":"\"Compound Name  (MW \" & O10 & \" to \" & Q10 & \")\"","v":"Compound Name  (MW 70 to 400)"},"standard RT","calculated RT","% error","logD (9)","neg (9)","pos (9)","ROTATABLE BONDS","Phosphates","HBD/MW","logk (exptl)","logk (calc)",null,"MLR Equation",{"$f":"$J$1","v":"HBD/MW"},{"$f":"$I$1","v":"Phosphates"},{"$f":"$H$1","v":"ROTATABLE BONDS"},{"$f":"$G$1","v":"pos (9)"},{"$f":"$F$1","v":"neg (9)"},{"$f":"$E$1","v":"logD (9)"},"constant",null,"Compound Name          (if not in RTcalculator)","standard RT",null,"Pathway","Group RT",null,"Map","Group RT",null,"Property",null,"limit","Group    RT"]
["Serotonin",4.28,{"v":8.636767358860078,"d":"8.64"},{"v":1.0179362987990836,"d":"102%"},{"v":0.245,"d":"0.2"},{"v":0.3338605760478349,"d":"0.3"},0.9090909090909123,2,0,0.017,{"v":-1.0861897686695525,"d":"-1.09"},{"v":0.5300338389306155,"d":"0.53"},null,"co-efficient",{"v":11.637671353212363,"d":"11.64"},{"v":0.14355447172919408,"d":"0.14"},{"v":-0.07754776264075428,"d":"-0.08"},{"v":0.4085843957506705,"d":"0.41"},{"v":-0.12020513839893976,"d":"-0.12"},{"v":-0.14537583020013684,"d":"-0.15"},{"v":0.19159742658298906,"d":"0.19"},null,"Taurocholate",4.55,null,"Glycerophosphocholines",4,null,"Lipids: Fatty Acyls",4,null,"logP",">",0,4]
["Melatonin",4.62,{"v":5.8708713110823885,"d":"5.87"},{"v":0.270751366035149,"d":"27%"},{"v":1.148,"d":"1.1"},{"v":1.8360815781138914E-7,"d":"0.0"},1.2590839009549229E-10,4,0,0.009,{"v":-0.8124939381925116,"d":"-0.81"},{"v":-0.18074605689007367,"d":"-0.18"},null,"std error",{"v":4.353490625805339,"d":"4.35"},{"v":0.08613979037017691,"d":"0.09"},{"v":0.016471057575832223,"d":"0.02"},{"v":0.05800976091387446,"d":"0.06"},{"v":0.05783233940748949,"d":"0.06"},{"v":0.018182672890480298,"d":"0.02"},{"v":0.08660028322612269,"d":"0.09"},null,"FMN",9.72,null,"Glycerophosphoethanolamines",4,null,"Lipids: Glycerolipids",4,null,"correction:",null,null,"+"]
["Phenylhydrazine",5.12,{"v":6.869148901698236,"d":"6.87"},{"v":0.3416306448629367,"d":"34%"},{"v":1.365,"d":"1.4"},{"v":0,"d":"0.0"},1.994864287215303E-4,1,0,0.019,{"v":-0.5108256237659907,"d":"-0.51"},{"v":0.13680891847202256,"d":"0.14"},null,"r-square",{"v":0.5444475897160755,"d":"0.54"},{"v":0.3346841094117294,"d":"0.33"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Folate",12.51,null,"Glycerophosphoserines",4,null,"Lipids: Glycerophospholipids",4,null,"pos (9)",">",0.5,0]
["Nicotinate",6.97,{"v":8.684529648932617,"d":"8.68"},{"v":0.24598703714958647,"d":"25%"},{"v":-3.108,"d":"-3.1"},{"v":0.9999993690430536,"d":"1.0"},1.5848680739949e-05,1,0,0.008,{"v":0.1639241916542384,"d":"0.16"},{"v":0.53878052799893,"d":"0.54"},null,"F stat",{"v":36.4516817636653,"d":"36"},183,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Acetyl-CoA",9.93,null,"CDP-Glycerols",4,null,"Lipids: Sphingolipids",4,null,"neg (9)",">",0.5,0]
["Pyridoxine",7.78,{"v":7.838526553017385,"d":"7.84"},{"v":0.007522693189895168,"d":"1%"},{"v":-1.096,"d":"-1.1"},{"v":0.2847510421754078,"d":"0.3"},3.9794874631281967E-4,2,0,0.018,{"v":0.3585481883204127,"d":"0.36"},{"v":0.37124595277276773,"d":"0.37"},null,"ss",{"v":24.498472472311015,"d":"24.5"},{"v":20.498461915968207,"d":"20.50"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"S-glutathionyl-L-cysteine",12.7,null,"Glycerophosphonocholines",4,null,"Lipids: Sterol lipids",4,null,"cation",">",0,0]
["riboflavin",8.31,{"v":7.166270849621316,"d":"7.17"},{"v":-0.13763287008167077,"d":"-14%"},{"v":-2.604,"d":"-2.6"},{"v":0.9902363039083546,"d":"1.0"},4.477410011223244e-12,5,0,0.013,{"v":0.46804859440993224,"d":"0.47"},{"v":0.2146755108550058,"d":"0.21"},null,"# stds =",{"$f":"COUNTIF($B:$B,\">0\")","v":190},{"$nulls":3},"Accuracy windows",{"$nulls":3},"Glutathione disulfide",12.72,null,"Glycerophosphonoethanolamines",4,null,"Lipids: Prenols",4]
["Glycerol",8.93,{"v":9.56643025370416,"d":"9.57"},{"v":0.07126878540920052,"d":"7%"},{"v":-1.839,"d":"-1.8"},{"v":2.5828623137136005E-5,"d":"0.0"},2.3981071705513384E-12,2,0,0.033,{"v":0.5825647209209671,"d":"0.58"},{"v":0.6878881029633012,"d":"0.69"},null,"Column:","pHILIC_Scotmet",{"$nulls":3},"within","<20%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.2\")-COUNTIF($D:$D,\">0.2\"))/$O$7","v":{"v":0.7631578947368421,"d":"76%"}},null,"Bis-gamma-glutamylcystine",12.96,null,"Sphingoid bases",4,null,"Lipids: Saccharolipids",4]
["Adenine",9.06,{"v":8.202139315098414,"d":"8.20"},{"v":-0.09468660981253715,"d":"-9%"},{"v":-0.593,"d":"-0.6"},{"v":0.047726721034203834,"d":"0.0"},1.9948646854224734E-4,0,0,0.015,{"v":0.6049987937832404,"d":"0.60"},{"v":0.44671487414082134,"d":"0.45"},null,"Dead volume RT=",3.2,"min",null,null,"within","<30%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.3\")-COUNTIF($D:$D,\">0.3\"))/$O$7","v":{"v":0.8894736842105263,"d":"89%"}},null,"NADH",10.39,null,"Phosphonosphingolipids",4,null,"Lipids: Polyketides",4]
["Creatinine",9.22,{"v":10.248511737545854,"d":"10.25"},{"v":0.11155224919152425,"d":"11%"},{"v":-4.22,"d":"-4.2"},{"v":0.9996020512556951,"d":"1.0"},1.2589437795261182E-6,0,0,0.009,{"v":0.6319364495150489,"d":"0.63"},{"v":0.7896656836762063,"d":"0.79"},null,"MW range:",70,"to",400,null,"within","<40%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.4\")-COUNTIF($D:$D,\">0.4\"))/$O$7","v":{"v":0.9473684210526315,"d":"95%"}},null,"Adenosine 2',5'-bisphosphate",12.39,null,"Basic glycosphingolipids",4]
["L-Phenylalanine",9.39,{"v":8.372856055734816,"d":"8.37"},{"v":-0.10832203879288435,"d":"-11%"},{"v":-1.442,"d":"-1.4"},{"v":0.999999683772334,"d":"1.0"},0.7152527510491987,3,0,0.012,{"v":0.6597842768908239,"d":"0.66"},{"v":0.4802741547575642,"d":"0.48"},null,"pH=",9,{"$nulls":3},"within","<50%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.5\")-COUNTIF($D:$D,\">0.5\"))/$O$7","v":{"v":0.9631578947368421,"d":"96%"}},{"$nulls":4},"Amphoteric glycosphingolipids",4]
["L-Leucine",9.87,{"v":8.96893412796513,"d":"8.97"},{"v":-0.09129340142197266,"d":"-9%"},{"v":-1.827,"d":"-1.8"},{"v":0.9999993690430536,"d":"1.0"},0.7597469266479578,3,0,0.015,{"v":0.7344690501218513,"d":"0.73"},{"v":0.5893365271277738,"d":"0.59"},{"$nulls":13},"Acylaminosugars",4]
["4-Aminobenzoate",10.49,{"v":8.76919362240803,"d":"8.77"},{"v":-0.16404255267797613,"d":"-16%"},{"v":-2.653,"d":"-2.7"},{"v":0.9999369082463725,"d":"1.0"},5.0118698243875519E-7,1,0,0.015,{"v":0.8233527362148858,"d":"0.82"},{"v":0.5540994620926005,"d":"0.55"},{"$nulls":13},"Acylaminosugar glycans",4]
["Inosine",9.96,{"v":8.720252747594555,"d":"8.72"},{"v":-0.12447261570335796,"d":"-12%"},{"v":-2.76,"d":"-2.8"},{"v":0.5576419355462333,"d":"0.6"},3.185531846895122E-10,2,0,0.015,{"v":0.7478720802491919,"d":"0.75"},{"v":0.5452728370428118,"d":"0.55"},{"$nulls":13},"Amino fatty acids",4]
["2-Phenylglycine",7.78,{"v":8.645583946691959,"d":"8.65"},{"v":0.1112575766956245,"d":"11%"},{"v":-1.948,"d":"-1.9"},{"v":0.9999998415107059,"d":"1.0"},0.44268836623770746,2,0,0.013,{"v":0.3585481883204127,"d":"0.36"},{"v":0.5316541854004808,"d":"0.53"},{"$nulls":13},"Nitro fatty acids",4]
["Selenomethionine",10.28,{"v":9.074134763107272,"d":"9.07"},{"v":-0.11730206584559602,"d":"-12%"},{"v":-2.885,"d":"-2.9"},{"v":0.9999999601892845,"d":"1.0"},0.7597469266479578,4,0,0.01,{"v":0.7941230978999473,"d":"0.79"},{"v":0.607407965013888,"d":"0.61"},{"$nulls":13},"Fatty acyl carnitines",4]
["L-Methionine",10.32,{"v":8.896815432651557,"d":"8.90"},{"v":-0.13790548133221345,"d":"-14%"},{"v":-2.434,"d":"-2.4"},{"v":0.999999683772334,"d":"1.0"},0.7597469266479578,4,0,0.013,{"v":0.7997569156182036,"d":"0.80"},{"v":0.5767565128800012,"d":"0.58"},{"$nulls":13},"Ceramide phosphocholines (sphingomyelins)",4]
["Imidazole-4-acetate",10.11,{"v":9.373945692015552,"d":"9.37"},{"v":-0.07280458041389198,"d":"-7%"},{"v":-3.798,"d":"-3.8"},{"v":1.0000949781537825,"d":"1.0"},0.006270012341433839,2,0,0.016,{"v":0.7698188279738976,"d":"0.77"},{"v":0.657187319995812,"d":"0.66"},{"$nulls":13},"Ceramide phosphoethanolamines",4]
["L-Tryptophan",10.49,{"v":8.490092066749908,"d":"8.49"},{"v":-0.19064899268351693,"d":"-19%"},{"v":-1.356,"d":"-1.4"},{"v":0.9999997468680645,"d":"1.0"},0.7152527510491987,3,0,0.015,{"v":0.8233527362148858,"d":"0.82"},{"v":0.5026848398355585,"d":"0.50"},{"$nulls":13},"Ceramide phosphoinositols",4]
["N-Acetyl-D-glucosamine",10.49,{"v":10.12627635259577,"d":"10.13"},{"v":-0.034673369628620596,"d":"-3%"},{"v":-3.221,"d":"-3.2"},{"v":2.0993731222348237E-3,"d":"0.0"},1.6011983136460687E-10,2,0,0.023,{"v":0.8233527362148858,"d":"0.82"},{"v":0.7721715361287188,"d":"0.77"},{"$nulls":13},"Basic peptide",16]
["Cytidine",10.66,{"v":9.204956057588886,"d":"9.20"},{"v":-0.1364956794006674,"d":"-14%"},{"v":-2.798,"d":"-2.8"},{"v":2.6529954957265836E-4,"d":"0.0"},6.3109345828196283E-9,2,0,0.016,{"v":0.8464046044099885,"d":"0.85"},{"v":0.6294343280623371,"d":"0.63"},{"$nulls":13},"Hydrophobic peptide",10]
["Guanine",11.06,{"v":8.395386390246017,"d":"8.40"},{"v":-0.2409234728529822,"d":"-24%"},{"v":-0.878,"d":"-0.9"},{"v":0.5604639429455527,"d":"0.6"},6.312748271905502E-9,0,0,0.02,{"v":0.8986357966354342,"d":"0.90"},{"v":0.4846201893128613,"d":"0.48"},{"$nulls":13},"Acidic peptide",16]
["L-Valine",10.96,{"v":10.02518173654833,"d":"10.03"},{"v":-0.08529363717624736,"d":"-9%"},{"v":-2.179,"d":"-2.2"},{"v":0.9999994988130175,"d":"1.0"},0.7992399910868981,2,0,0.017,{"v":0.8858315243894467,"d":"0.89"},{"v":0.7574681589765112,"d":"0.76"},{"$nulls":13},"Polar peptide",14]
["L-Proline",11.15,{"v":11.827156538977968,"d":"11.83"},{"v":0.06073152815945902,"d":"6%"},{"v":-2.707,"d":"-2.7"},{"v":0.9999999205671828,"d":"1.0"},0.995013121263312,1,0,0.017,{"v":0.9100211188605597,"d":"0.91"},{"v":0.9917641553632673,"d":"0.99"},{"$nulls":13},"Nonpolar peptide",13]
["sn-glycero-3-Phosphocholine",11.91,{"v":8.820193168660024,"d":"8.82"},{"v":-0.259429624797647,"d":"-26%"},{"v":-4.039,"d":"-4.0"},{"v":2.0000252899891366,"d":"2.0"},1.0000000000013982,8,1,0.008,{"v":1.0013209810587307,"d":"1.00"},{"v":0.5632152251569186,"d":"0.56"}]
["L-Threonine",12.01,{"v":11.683797526783474,"d":"11.68"},{"v":-0.027160905346921387,"d":"-3%"},{"v":-3.876,"d":"-3.9"},{"v":1.000000841509706,"d":"1.0"},0.5000000000012589,2,0,0.025,{"v":1.012736630142407,"d":"1.01"},{"v":0.9750073613106393,"d":"0.98"}]
["trans-4-Hydroxy-L-proline",12.03,{"v":14.055542600286936,"d":"14.06"},{"v":0.16837428098810778,"d":"17%"},{"v":-3.862,"d":"-3.9"},{"v":1.0000012191131114,"d":"1.0"},0.9754966324509229,1,0,0.023,{"v":1.0150042048101875,"d":"1.02"},{"v":1.221524978483222,"d":"1.22"}]
["L-Histidine",12.18,{"v":10.711462269209633,"d":"10.71"},{"v":-0.12056960022909413,"d":"-12%"},{"v":-3.582,"d":"-3.6"},{"v":1.000079347081583,"d":"1.0"},0.6673967670944777,3,0,0.019,{"v":1.0318490725084273,"d":"1.03"},{"v":0.8532793466320364,"d":"0.85"}]
["N2-Acetyl-L-lysine",12.26,{"v":9.97247262359784,"d":"9.97"},{"v":-0.18658461471469495,"d":"-19%"},{"v":-3.942,"d":"-3.9"},{"v":0.9999921826732733,"d":"1.0"},0.9406490569603281,6,0,0.016,{"v":1.0407183102492068,"d":"1.04"},{"v":0.7497154428742757,"d":"0.75"}]
["D-Glucosamine",12.43,{"v":11.456200576055432,"d":"11.46"},{"v":-0.07834267288371424,"d":"-8%"},{"v":-3.111,"d":"-3.1"},{"v":0.00209754994277266,"d":"0.0"},0.13680688860484033,1,0,0.028,{"v":1.05930823870908,"d":"1.06"},{"v":0.947813693218775,"d":"0.95"}]
["L-Glutamine",12.3,{"v":11.087715257188052,"d":"11.09"},{"v":-0.09855973518796335,"d":"-10%"},{"v":-4.295,"d":"-4.3"},{"v":0.9999999372032051,"d":"1.0"},0.6661394246831225,4,0,0.021,{"v":1.0451236037171237,"d":"1.05"},{"v":0.9021557086164298,"d":"0.90"}]
["Taurine",12.36,{"v":10.392794235499615,"d":"10.39"},{"v":-0.1591590424353062,"d":"-16%"},{"v":-2.994,"d":"-3.0"},{"v":0.9999999999683772,"d":"1.0"},0.6661394245831225,2,0,0.016,{"v":1.051695368880358,"d":"1.05"},{"v":0.809928914455944,"d":"0.81"}]
["L-Aspartate",11.97,{"v":15.429923982304633,"d":"15.43"},{"v":0.2890496225818406,"d":"29%"},{"v":-7.071,"d":"-7.1"},{"v":1.9998740731870366,"d":"2.0"},0.7992399910868981,3,0,0.023,{"v":1.0081859965784106,"d":"1.01"},{"v":1.3407349241998907,"d":"1.34"}]
["L-Asparagine",12.43,{"v":11.180643547785662,"d":"11.18"},{"v":-0.10051137990461284,"d":"-10%"},{"v":-4.99,"d":"-5.0"},{"v":0.9999999794328271,"d":"1.0"},0.20076000891561377,3,0,0.023,{"v":1.05930823870908,"d":"1.06"},{"v":0.9138682434903189,"d":"0.91"}]
["beta-Alanine",12.56,{"v":12.294280885085294,"d":"12.29"},{"v":-0.02115598048683965,"d":"-2%"},{"v":-3.323,"d":"-3.3"},{"v":0.9999874109043694,"d":"1.0"},0.9522732789657962,2,0,0.022,{"v":1.0732944806838198,"d":"1.07"},{"v":1.0444949319779995,"d":"1.04"}]
["Glycine",12.73,{"v":12.814338621313743,"d":"12.81"},{"v":0.006625186277591711,"d":"1%"},{"v":-3.725,"d":"-3.7"},{"v":0.9999998004738083,"d":"1.0"},0.6131368201531426,1,0,0.027,{"v":1.09129390786043,"d":"1.09"},{"v":1.1001047807343713,"d":"1.10"}]
["dGMP",12.05,{"v":11.017622575190233,"d":"11.02"},{"v":-0.08567447508794755,"d":"-9%"},{"v":-6.553,"d":"-6.6"},{"v":2.0573696412427864,"d":"2.1"},5.01203618131973e-08,4,1,0.014,{"v":1.0172666492141575,"d":"1.02"},{"v":0.8932296800106674,"d":"0.89"}]
["L-Serine",12.75,{"v":12.467985132274164,"d":"12.47"},{"v":-0.02211881315496755,"d":"-2%"},{"v":-4.325,"d":"-4.3"},{"v":1.0000005309569564,"d":"1.0"},0.4426883662389664,2,0,0.029,{"v":1.093390344686958,"d":"1.09"},{"v":1.0634151925631365,"d":"1.06"}]
["Ethanolamine phosphate",12.41,{"v":9.476494581083838,"d":"9.48"},{"v":-0.2363823866975151,"d":"-24%"},{"v":-3.732,"d":"-3.7"},{"v":1.9968476591939641,"d":"2.0"},0.059350943102767575,3,1,0.021,{"v":1.0571390404615346,"d":"1.06"},{"v":0.673660827104158,"d":"0.67"}]
["L-Citrulline",12.79,{"v":10.46542544955158,"d":"10.47"},{"v":-0.1817493784557013,"d":"-18%"},{"v":-4.252,"d":"-4.3"},{"v":1.0000003016607908,"d":"1.0"},0.6131368201730952,5,0,0.023,{"v":1.0975700790896659,"d":"1.10"},{"v":0.8199760470368787,"d":"0.82"}]
["meso-2,6-Diaminoheptanedioate",13.81,{"v":13.92612831417768,"d":"13.93"},{"v":0.00840900175073709,"d":"1%"},{"v":-6.026,"d":"-6.0"},{"v":1.9999995387972576,"d":"2.0"},1.4763299315499328,6,0,0.021,{"v":1.1986461428202109,"d":"1.20"},{"v":1.2095318535939654,"d":"1.21"}]
["Putrescine",12.86,{"v":17.02640048306614,"d":"17.03"},{"v":0.3239813750440234,"d":"32%"},{"v":-3.287,"d":"-3.3"},{"v":0,"d":"0.0"},1.8575308001901676,3,0,0.023,{"v":1.1048428384187456,"d":"1.10"},{"v":1.4634290332364195,"d":"1.46"}]
["L-2,4-Diaminobutanoate",14.46,{"v":13.859243495664428,"d":"13.86"},{"v":-0.04154609296926507,"d":"-4%"},{"v":-4.241,"d":"-4.2"},{"v":0.999999683772334,"d":"1.0"},1.1186108097823584,3,0,0.025,{"v":1.2581058129058635,"d":"1.26"},{"v":1.2032766397781596,"d":"1.20"}]
["Thiamin",19.39,{"v":10.565054142661122,"d":"10.57"},{"v":-0.45512871879004013,"d":"-46%"},{"v":-3.098,"d":"-3.1"},{"v":3.1627778474022975E-7,"d":"0.0"},1.0003161278080859,4,0,0.008,{"v":1.621242957883863,"d":"1.62"},{"v":0.8335955914275972,"d":"0.83"}]
["L-Lysine",12.3,{"v":13.916233388700125,"d":"13.92"},{"v":0.1314010885122052,"d":"13%"},{"v":-4.122,"d":"-4.1"},{"v":0.9999994988130175,"d":"1.0"},1.667526030014995,5,0,0.021,{"v":1.0451236037171237,"d":"1.05"},{"v":1.2086089211001436,"d":"1.21"}]
["L-Arginine",19.82,{"v":13.498974538510097,"d":"13.50"},{"v":-0.3189215671791071,"d":"-32%"},{"v":-4.002,"d":"-4.0"},{"v":0.99999974881142,"d":"1.0"},1.5560542912517317,5,0,0.023,{"v":1.6474559796216213,"d":"1.65"},{"v":1.1688935211055946,"d":"1.17"}]
["Spermidine",11.72,{"v":15.873463342281603,"d":"15.87"},{"v":0.3543910701605463,"d":"35%"},{"v":-4.259,"d":"-4.3"},{"v":0,"d":"0.0"},2.114739717541086,7,0,0.021,{"v":0.9792655310355434,"d":"0.98"},{"v":1.3763594969990196,"d":"1.38"}]
["Phenolsulfonphthalein",5.03,{"v":5.109208167427456,"d":"5.11"},{"v":0.015747150581999086,"d":"2%"},{"v":3.851,"d":"3.9"},{"v":0.5236700684500671,"d":"0.5"},1.999999999999998e-15,2,0,0.006,{"v":-0.5588348429523513,"d":"-0.56"},{"v":-0.5164622257333941,"d":"-0.52"}]
["Thymidine",6.87,{"v":7.6709136783738,"d":"7.67"},{"v":0.11658132145179043,"d":"12%"},{"v":-1.164,"d":"-1.2"},{"v":0.0909232648954021,"d":"0.1"},1.7040530789268115E-12,2,0,0.012,{"v":0.13704085226079793,"d":"0.14"},{"v":0.3344419802532491,"d":"0.33"}]
["MOPS",6.71,{"v":7.5397926982769565,"d":"7.54"},{"v":0.12366508171042571,"d":"12%"},{"v":-3.316,"d":"-3.3"},{"v":0.9999999999,"d":"1.0"},0.007880683850330295,4,0,0.005,{"v":0.09246522767209342,"d":"0.09"},{"v":0.30467577179185756,"d":"0.30"}]
["Pyruvate",7.64,{"v":9.179284666791117,"d":"9.18"},{"v":0.20147705062710966,"d":"20%"},{"v":-3.462,"d":"-3.5"},{"v":0.9999992056723962,"d":"1.0"},2.5118864315095717E-19,1,0,0.011,{"v":0.3275035666384523,"d":"0.33"},{"v":0.6251501300637643,"d":"0.63"}]
["Deoxyuridine",7.98,{"v":7.970181863433842,"d":"7.97"},{"v":-1.2303429280900358E-3,"d":"-0%"},{"v":-1.592,"d":"-1.6"},{"v":0.1663517048028733,"d":"0.2"},1.6850571395470558E-12,2,0,0.013,{"v":0.4012897366976837,"d":"0.40"},{"v":0.39923362087381864,"d":"0.40"}]
["4-Coumarate",7.58,{"v":7.4693497997415506,"d":"7.47"},{"v":-0.01459765174913582,"d":"-1%"},{"v":-1.797,"d":"-1.8"},{"v":1.240243073452041,"d":"1.2"},9.99999999999999e-16,2,0,0.012,{"v":0.31389791458267385,"d":"0.31"},{"v":0.2883107341170461,"d":"0.29"}]
["pyrazinoate",8.34,{"v":9.393245622408267,"d":"9.39"},{"v":0.12628844393384503,"d":"13%"},{"v":-3.944,"d":"-3.9"},{"v":0.9999974881198781,"d":"1.0"},1.000251188543151E-10,1,0,0.008,{"v":0.4739022696613927,"d":"0.47"},{"v":0.6603084726601001,"d":"0.66"}]
["(R)-3-Hydroxybutanoate",8.58,{"v":9.654450680185876,"d":"9.65"},{"v":0.12522735200301588,"d":"13%"},{"v":-3.881,"d":"-3.9"},{"v":0.9999750812928181,"d":"1.0"},2.5118864315032726E-12,2,0,0.019,{"v":0.5195375643680121,"d":"0.52"},{"v":0.7016191109779786,"d":"0.70"}]
["3',5'-Cyclic AMP",8.7,{"v":10.17598859603179,"d":"10.18"},{"v":0.16965386161284945,"d":"17%"},{"v":-3.695,"d":"-3.7"},{"v":1.0002510627837589,"d":"1.0"},1.2650765132516707E-4,1,1,0.009,{"v":0.5415972824327441,"d":"0.54"},{"v":0.7793232420565119,"d":"0.78"}]
["Uridine",9.3,{"v":8.830798110468296,"d":"8.83"},{"v":-0.05045181607867797,"d":"-5%"},{"v":-2.493,"d":"-2.5"},{"v":0.16660024117050515,"d":"0.2"},1.412115345810194e-12,2,0,0.016,{"v":0.6451379613735847,"d":"0.65"},{"v":0.5651003825951991,"d":"0.57"}]
["D-glucose",12.17,{"v":10.807285530866555,"d":"10.81"},{"v":-0.11197325136675805,"d":"-11%"},{"v":-2.935,"d":"-2.9"},{"v":0.00521543999404706,"d":"0.0"},1.6164181328814924E-12,1,0,0.028,{"v":1.0307348662650238,"d":"1.03"},{"v":0.8659556007839473,"d":"0.87"}]
["Orotate",9.21,{"v":11.049298441945028,"d":"11.05"},{"v":0.19970667122095845,"d":"20%"},{"v":-4.831,"d":"-4.8"},{"v":1.1663620180929894,"d":"1.2"},9.99999999999999e-16,1,0,0.019,{"v":0.6302739387414353,"d":"0.63"},{"v":0.8972733475419967,"d":"0.90"}]
["L-Rhamnose",10.18,{"v":9.938894824494536,"d":"9.94"},{"v":-0.02368420191605733,"d":"-2%"},{"v":-1.888,"d":"-1.9"},{"v":0.005207576314286856,"d":"0.0"},6.562288499378406e-13,0,0,0.024,{"v":0.7798981069686002,"d":"0.78"},{"v":0.7447451290466304,"d":"0.74"}]
["Xanthine",10.22,{"v":8.123498015958498,"d":"8.12"},{"v":-0.20513718043458926,"d":"-21%"},{"v":-0.46,"d":"-0.5"},{"v":0.5021024010941026,"d":"0.5"},1.9952623149649015E-12,0,0,0.02,{"v":0.7856124082320389,"d":"0.79"},{"v":0.430868446926158,"d":"0.43"}]
["3,4-Dihydroxyphenylacetate",11.09,{"v":8.35954818024397,"d":"8.36"},{"v":-0.2462084598517611,"d":"-25%"},{"v":-2.697,"d":"-2.7"},{"v":1.3340560807897424,"d":"1.3"},1.0023744672545423E-15,2,0,0.018,{"v":0.902445325052102,"d":"0.90"},{"v":0.4776982038857944,"d":"0.48"}]
["Pyridoxal phosphate",14.64,{"v":8.974134850619889,"d":"8.97"},{"v":-0.3870126468155814,"d":"-39%"},{"v":-5.329,"d":"-5.3"},{"v":2.9041039802355004,"d":"2.9"},1.2589095632202545E-5,4,1,0.012,{"v":1.273965176145971,"d":"1.27"},{"v":0.5902376259631554,"d":"0.59"}]
["Phthalate",11.39,{"v":9.837163039540593,"d":"9.84"},{"v":-0.1363333591272526,"d":"-14%"},{"v":-5.46,"d":"-5.5"},{"v":1.9996830778747665,"d":"2.0"},0,2,0,0.012,{"v":0.9397630880592973,"d":"0.94"},{"v":0.7295338093028219,"d":"0.73"}]
["D-Gluconic acid",11.58,{"v":12.36932171815154,"d":"12.37"},{"v":0.06816249724970115,"d":"7%"},{"v":-6.936,"d":"-6.9"},{"v":1.0002956525691282,"d":"1.0"},1.8170613640262061E-12,5,0,0.031,{"v":0.9626971046883106,"d":"0.96"},{"v":1.0527125062407625,"d":"1.05"}]
["UMP",11.28,{"v":11.799098871568004,"d":"11.80"},{"v":0.046019403507801857,"d":"5%"},{"v":-7.217,"d":"-7.2"},{"v":2.1646052945794154,"d":"2.2"},4.1211534581119404E-13,4,1,0.015,{"v":0.926241062727323,"d":"0.93"},{"v":0.9885066055879109,"d":"0.99"}]
["L-Glutamate",11.77,{"v":13.74498341573888,"d":"13.74"},{"v":0.16779808120126422,"d":"17%"},{"v":-6.936,"d":"-6.9"},{"v":1.9999799683421324,"d":"2.0"},0.7597469266479578,4,0,0.02,{"v":0.9851169228040076,"d":"0.99"},{"v":1.19249943141058,"d":"1.19"}]
["IMP",11.96,{"v":11.629865200674722,"d":"11.63"},{"v":-0.02760324409074239,"d":"-3%"},{"v":-7.484,"d":"-7.5"},{"v":2.55605536033019,"d":"2.6"},2.008616502297528E-10,4,1,0.014,{"v":1.0070450951426193,"d":"1.01"},{"v":0.9686299716501898,"d":"0.97"}]
["Methylmalonate",11.83,{"v":10.805337858526926,"d":"10.81"},{"v":-0.0866155656359319,"d":"-9%"},{"v":-5.995,"d":"-6.0"},{"v":1.9980083946016056,"d":"2.0"},0,2,0,0.017,{"v":0.9920936952896555,"d":"0.99"},{"v":0.8656995407605815,"d":"0.87"}]
["CMP",11.92,{"v":12.369163388595076,"d":"12.37"},{"v":0.03768149233180172,"d":"4%"},{"v":-7.521,"d":"-7.5"},{"v":1.9982698163399113,"d":"2.0"},3.98143286751444e-09,4,1,0.015,{"v":1.0024684281152072,"d":"1.00"},{"v":1.052695238777769,"d":"1.05"}]
["(R)-2-Hydroxyglutarate",11.92,{"v":12.046235766671927,"d":"12.05"},{"v":0.010590248881873083,"d":"1%"},{"v":-7.863,"d":"-7.9"},{"v":1.9999871679081436,"d":"2.0"},1.5848931924608597E-13,4,0,0.02,{"v":1.0024684281152072,"d":"1.00"},{"v":1.0168412216334581,"d":"1.02"}]
["L-Cysteate",12.42,{"v":12.930853649025662,"d":"12.93"},{"v":0.04113153373797605,"d":"4%"},{"v":-7.058,"d":"-7.1"},{"v":1.9999999841311158,"d":"2.0"},0.38686317984685736,3,0,0.018,{"v":1.0582242277628215,"d":"1.06"},{"v":1.1121508162566678,"d":"1.11"}]
["D-ribose 5-phosphate",12.21,{"v":13.201145680365306,"d":"13.20"},{"v":0.08117491239683086,"d":"8%"},{"v":-7.029,"d":"-7.0"},{"v":2.0035353661484145,"d":"2.0"},4.0504020678694546E-13,3,1,0.022,{"v":1.0351842618145657,"d":"1.04"},{"v":1.139548844662479,"d":"1.14"}]
["Malonate",12.31,{"v":11.961066591862837,"d":"11.96"},{"v":-0.028345524625277316,"d":"-3%"},{"v":-6.809,"d":"-6.8"},{"v":1.9992060510332508,"d":"2.0"},0,2,0,0.019,{"v":1.046221901466186,"d":"1.05"},{"v":1.0071668447927973,"d":"1.01"}]
["D-Galacturonate",12.76,{"v":13.703431117405346,"d":"13.70"},{"v":0.07393660794712745,"d":"7%"},{"v":-6.141,"d":"-6.1"},{"v":1.0052059914336062,"d":"1.0"},6.045664382837939E-13,1,0,0.026,{"v":1.094436917257629,"d":"1.09"},{"v":1.1885511670653235,"d":"1.19"}]
["Fumarate",12.42,{"v":12.08065872928876,"d":"12.08"},{"v":-0.027322163503320396,"d":"-3%"},{"v":-7.063,"d":"-7.1"},{"v":1.9999717194989661,"d":"2.0"},0,2,0,0.017,{"v":1.0582242277628215,"d":"1.06"},{"v":1.0207249256733184,"d":"1.02"}]
["D-glucose 6-phosphate",12.72,{"v":14.288545985582404,"d":"14.29"},{"v":0.12331336364641536,"d":"12%"},{"v":-7.659,"d":"-7.7"},{"v":2.0036303411928764,"d":"2.0"},6.562288499378406e-13,3,1,0.023,{"v":1.090244038997593,"d":"1.09"},{"v":1.2427618725535163,"d":"1.24"}]
["D-Galactarate",12.98,{"v":15.861960262771582,"d":"15.86"},{"v":0.22203083688532987,"d":"22%"},{"v":-10.143,"d":"-10.1"},{"v":2.000302961584457,"d":"2.0"},4.992899097191461e-13,5,0,0.029,{"v":1.1171886742410453,"d":"1.12"},{"v":1.3754514340054995,"d":"1.38"}]
["Phosphoenolpyruvate",13.02,{"v":14.185395671226978,"d":"14.19"},{"v":0.08950811606966039,"d":"9%"},{"v":-8.818,"d":"-8.8"},{"v":2.998997011635569,"d":"3.0"},0,3,1,0.018,{"v":1.1212703125606938,"d":"1.12"},{"v":1.2334159146108892,"d":"1.23"}]
["cis-Aconitate",13.25,{"v":15.274509203710743,"d":"15.27"},{"v":0.15279314744986736,"d":"15%"},{"v":-11.07,"d":"-11.1"},{"v":2.999967313309165,"d":"3.0"},0,4,0,0.017,{"v":1.1444218246994038,"d":"1.14"},{"v":1.3279457432514734,"d":"1.33"}]
["Gallate",14.36,{"v":9.426501890337079,"d":"9.43"},{"v":-0.3435583641826547,"d":"-34%"},{"v":-3.166,"d":"-3.2"},{"v":1.563575287775155,"d":"1.6"},9.95740572603882e-16,1,0,0.024,{"v":1.249185147147484,"d":"1.25"},{"v":0.6656638709687905,"d":"0.67"}]
["Dopamine",5.98,{"v":8.801326021536275,"d":"8.80"},{"v":0.4717936490863334,"d":"47%"},{"v":-0.202,"d":"-0.2"},{"v":0.09103496760333342,"d":"0.1"},0.6661394245831235,2,0,0.02,{"v":-0.14069988210313514,"d":"-0.14"},{"v":0.5598525494652487,"d":"0.56"}]
["Thiopurine S-methylether",6.33,{"v":6.253885779032451,"d":"6.25"},{"v":-0.01202436350198242,"d":"-1%"},{"v":1.106,"d":"1.1"},{"v":0,"d":"0.0"},2.5128864308786244E-10,1,0,0,{"v":-0.022117805253619106,"d":"-0.02"},{"v":-0.04673600415644394,"d":"-0.05"}]
["5'-Methylthioadenosine",6.58,{"v":6.9698227195331555,"d":"6.97"},{"v":0.059243574397136074,"d":"6%"},{"v":-0.609,"d":"-0.6"},{"v":3.2612801385838359E-4,"d":"0.0"},1.2637788156036068E-4,3,0,0.01,{"v":0.054724899689246466,"d":"0.05"},{"v":0.1638771665520652,"d":"0.16"}]
["Nicotinamide",6.87,{"v":7.368585472381792,"d":"7.37"},{"v":0.07257430456794639,"d":"7%"},{"v":-0.394,"d":"-0.4"},{"v":3.9809132225250454E-5,"d":"0.0"},3.981057115591552E-6,1,0,0.008,{"v":0.13704085226079793,"d":"0.14"},{"v":0.26442595320235496,"d":"0.26"}]
["4-(beta-Acetylaminoethyl)imidazole",7.19,{"v":7.062329882673538,"d":"7.06"},{"v":-0.017756622715780598,"d":"-2%"},{"v":-1.016,"d":"-1.0"},{"v":1.2589238269029688E-6,"d":"0.0"},6.31056996491987e-07,3,0,0.007,{"v":0.2206404210960912,"d":"0.22"},{"v":0.18811978812748056,"d":"0.19"}]
["Pyridoxal",7.65,{"v":7.04330601200627,"d":"7.04"},{"v":-0.07930640365931114,"d":"-8%"},-0.8,{"v":0.909092904349243,"d":"0.9"},1.2589096632202546E-5,2,0,0.012,{"v":0.329753286372468,"d":"0.33"},{"v":0.183182127023784,"d":"0.18"}]
["6-Methylaminopurine",7.71,{"v":7.523914616224179,"d":"7.52"},{"v":-0.024135588038368506,"d":"-2%"},{"v":-0.294,"d":"-0.3"},{"v":0.059350943102767686,"d":"0.1"},1.5846423599501377E-4,1,0,0.013,{"v":0.343146343708906,"d":"0.34"},{"v":0.301010343297172,"d":"0.30"}]
["Deoxyadenosine",7.86,{"v":7.7373901526373,"d":"7.74"},{"v":-0.015599217221717638,"d":"-2%"},{"v":-1.19,"d":"-1.2"},{"v":1.4174302538962229E-5,"d":"0.0"},1.2650765282983377E-4,2,0,0.012,{"v":0.37586463833187367,"d":"0.38"},{"v":0.3492011807070826,"d":"0.35"}]
["Pantothenate",8.02,{"v":8.588259474147922,"d":"8.59"},{"v":0.07085529602841922,"d":"7%"},{"v":-4.853,"d":"-4.9"},{"v":1.0001754940868732,"d":"1.0"},1.7449674048971462E-12,6,0,0.018,{"v":0.40962311825682785,"d":"0.41"},{"v":0.5210716053683223,"d":"0.52"}]
["Uracil",8.17,{"v":8.576090385991096,"d":"8.58"},{"v":0.04970506560478529,"d":"5%"},{"v":-0.923,"d":"-0.9"},{"v":0.13682273728394975,"d":"0.1"},3.1622776601683696E-15,0,0,0.018,{"v":0.4402690303028564,"d":"0.44"},{"v":0.5188106061442003,"d":"0.52"}]
["Picolinic acid",8.33,{"v":8.384368965440785,"d":"8.38"},{"v":0.00652688660753725,"d":"1%"},{"v":-2.72,"d":"-2.7"},{"v":0.9999999900000001,"d":"1.0"},3.1612779762961771E-4,1,0,0.008,{"v":0.4719548493769972,"d":"0.47"},{"v":0.48249732060059203,"d":"0.48"}]
["thymine",21.66,{"v":8.165751151682693,"d":"8.17"},{"v":-0.6230031785926734,"d":"-62%"},{"v":-0.499,"d":"-0.5"},{"v":0.09091909080909191,"d":"0.1"},9.9999999999999e-15,0,0,0.016,{"v":1.7524554192690251,"d":"1.75"},{"v":0.4394137656104466,"d":"0.44"}]
["Adenosine",8.58,{"v":8.555963293026272,"d":"8.56"},{"v":-2.8014809992690176E-3,"d":"-0%"},{"v":-2.091,"d":"-2.1"},{"v":3.3030210016857996E-4,"d":"0.0"},1.2637788255036067E-4,2,0,0.015,{"v":0.5195375643680121,"d":"0.52"},{"v":0.5150597645692659,"d":"0.52"}]
["Hypoxanthine",9.47,{"v":7.738623809241607,"d":"7.74"},{"v":-0.18282747526487791,"d":"-18%"},{"v":-0.436,"d":"-0.4"},{"v":0.6661406835069493,"d":"0.7"},5.0120285132728382E-7,0,0,0.015,{"v":0.6726255448391485,"d":"0.67"},{"v":0.3494730305779812,"d":"0.35"}]
["5-Oxoproline",9.43,{"v":10.392965021743265,"d":"10.39"},{"v":0.10211718152102497,"d":"10%"},{"v":-4.413,"d":"-4.4"},{"v":1.0000039621633954,"d":"1.0"},1.584893192435992e-11,1,0,0.015,{"v":0.6662255229936808,"d":"0.67"},{"v":0.8099526582487607,"d":"0.81"}]
["HEPES",9.39,{"v":7.843113354987448,"d":"7.84"},{"v":-0.16473766187567118,"d":"-16%"},{"v":-3.962,"d":"-4.0"},{"v":1.0000002511384614,"d":"1.0"},0.04772687952666033,5,0,0.008,{"v":0.6597842768908239,"d":"0.66"},{"v":0.37223431310325106,"d":"0.37"}]
["L-Kynurenine",9.85,{"v":8.304654447888925,"d":"8.30"},{"v":-0.15688787331076898,"d":"-16%"},{"v":-2.329,"d":"-2.3"},{"v":1.0000000635838855,"d":"1.0"},0.5000019952583339,4,0,0.014,{"v":0.7314660448620817,"d":"0.73"},{"v":0.4670019505657702,"d":"0.47"}]
["Betaine",10.15,{"v":10.083470338552296,"d":"10.08"},{"v":-6.5546464480497205E-3,"d":"-1%"},{"v":-3.861,"d":"-3.9"},{"v":1.9999998004738082,"d":"2.0"},1,2,0,0,{"v":0.7755908497710199,"d":"0.78"},{"v":0.7659721246410734,"d":"0.77"}]
["cytosine",10.33,{"v":8.797837642857536,"d":"8.80"},{"v":-0.14832162218223277,"d":"-15%"},{"v":-1.201,"d":"-1.2"},{"v":0.1368068886032098,"d":"0.1"},6.3294862570876431E-6,0,0,0.018,{"v":0.8011604246205236,"d":"0.80"},{"v":0.5592295781620166,"d":"0.56"}]
["L-isoleucine",10.6,{"v":8.98488806005761,"d":"8.98"},{"v":-0.15236905093796127,"d":"-15%"},{"v":-1.735,"d":"-1.7"},{"v":0.9999993690430536,"d":"1.0"},0.7992399910868981,3,0,0.015,{"v":0.838329190404443,"d":"0.84"},{"v":0.5920982006194879,"d":"0.59"}]
["Methylcysteine",10.48,{"v":9.415569366583531,"d":"9.42"},{"v":-0.10156780853210584,"d":"-10%"},{"v":-2.752,"d":"-2.8"},{"v":0.99999974881142,"d":"1.0"},0.6131368201531426,3,0,0.015,{"v":0.8219800524029137,"d":"0.82"},{"v":0.6639065226396659,"d":"0.66"}]
["Ala-Gly",10.48,{"v":10.882276542438749,"d":"10.88"},{"v":0.03838516626323937,"d":"4%"},{"v":-4.888,"d":"-4.9"},{"v":0.9999953862597946,"d":"1.0"},0.20076000891312185,3,0,0.021,{"v":0.8219800524029137,"d":"0.82"},{"v":0.8757651182254621,"d":"0.88"}]
["Guanosine",11.05,{"v":9.244347858169974,"d":"9.24"},{"v":-0.1634074336497762,"d":"-16%"},{"v":-2.732,"d":"-2.7"},{"v":0.0596812448867085,"d":"0.1"},6.3097850213955241E-8,2,0,0.018,{"v":0.8973627219886362,"d":"0.90"},{"v":0.6359727872454461,"d":"0.64"}]
["dAMP",10.46,{"v":10.208370337560053,"d":"10.21"},{"v":-0.024056373082212968,"d":"-2%"},{"v":-5.912,"d":"-5.9"},{"v":1.9980186951965688,"d":"2.0"},1.2650765183023187E-4,4,1,0.012,{"v":0.819229019031024,"d":"0.82"},{"v":0.7839543874036318,"d":"0.78"}]
["1-Aminocyclopropane-1-carboxylate",10.95,{"v":11.513050534481172,"d":"11.51"},{"v":0.05142014013526692,"d":"5%"},{"v":-2.998,"d":"-3.0"},{"v":0.9999998415107059,"d":"1.0"},0.7152527510491987,1,0,0.02,{"v":0.8845420335595746,"d":"0.88"},{"v":0.9546758236952217,"d":"0.95"}]
["N(pi)-Methyl-L-histidine",10.95,{"v":9.903280398532733,"d":"9.90"},{"v":-0.09559083118422526,"d":"-10%"},{"v":-3.36,"d":"-3.4"},{"v":0.99999990000001,"d":"1.0"},0.6671384255821234,3,0,0.012,{"v":0.8845420335595746,"d":"0.88"},{"v":0.7394462084918328,"d":"0.74"}]
["L-Carnitine",11.22,{"v":9.98752028672336,"d":"9.99"},{"v":-0.10984667676262397,"d":"-11%"},{"v":-4.351,"d":"-4.4"},{"v":2.0000157730958934,"d":"2.0"},1.0000000000002511,4,0,0.006,{"v":0.9187876120727422,"d":"0.92"},{"v":0.7519348642857603,"d":"0.75"}]
["Eflornithine",11.47,{"v":9.971885679526977,"d":"9.97"},{"v":-0.13061153622258267,"d":"-13%"},{"v":-3.353,"d":"-3.4"},{"v":0.9999998415107059,"d":"1.0"},0.9602113607698118,5,0,0.016,{"v":0.9494836992299189,"d":"0.95"},{"v":0.7496287729770249,"d":"0.75"}]
["L-Tyrosine",6.02,{"v":8.696256090497176,"d":"8.70"},{"v":0.44456081237494627,"d":"44%"},{"v":-1.859,"d":"-1.9"},{"v":1.1368067886032198,"d":"1.1"},0.6131368201531436,3,0,0.017,{"v":-0.12641392485565892,"d":"-0.13"},{"v":0.5409163398252462,"d":"0.54"}]
["4-Trimethylammoniobutanoate",11.32,{"v":9.975639767920066,"d":"9.98"},{"v":-0.11875973781624857,"d":"-12%"},{"v":-3.432,"d":"-3.4"},{"v":0.9999683782233667,"d":"1.0"},1,4,0,0.007,{"v":0.9311793443679057,"d":"0.93"},{"v":0.7501829831910956,"d":"0.75"}]
["S-Adenosyl-L-homocysteine",11.18,{"v":9.093769427897206,"d":"9.09"},{"v":-0.18660380788039305,"d":"-19%"},{"v":-4.268,"d":"-4.3"},{"v":1.0003260646019,"d":"1.0"},0.7598734342994722,7,0,0.013,{"v":0.9137876016560365,"d":"0.91"},{"v":0.6107449539443524,"d":"0.61"}]
["AMP",10.95,{"v":11.379384590920381,"d":"11.38"},{"v":0.03921320465026317,"d":"4%"},{"v":-6.815,"d":"-6.8"},{"v":1.9983348229941984,"d":"2.0"},1.2650765151469331E-4,4,1,0.014,{"v":0.8845420335595746,"d":"0.88"},{"v":0.9384661045949853,"d":"0.94"}]
["Glycylglycine",11.49,{"v":11.554626744631488,"d":"11.55"},{"v":0.005624607887857933,"d":"1%"},{"v":-5.555,"d":"-5.6"},{"v":0.9999973389193222,"d":"1.0"},0.11181576977812946,3,0,0.023,{"v":0.9518991593415227,"d":"0.95"},{"v":0.9596646767531952,"d":"0.96"}]
["Phenol",5.07,{"v":6.637939392832163,"d":"6.64"},{"v":0.30925826288602803,"d":"31%"},{"v":1.63,"d":"1.6"},{"v":0.09090909090909091,"d":"0.1"},3.1622776601683696E-15,0,0,0.011,{"v":-0.5372123789391856,"d":"-0.54"},{"v":0.07172146838765424,"d":"0.07"}]
["L-Alanine",12.23,{"v":11.984132325732102,"d":"11.98"},{"v":-0.020103652842837196,"d":"-2%"},{"v":-3.092,"d":"-3.1"},{"v":0.999999683772334,"d":"1.0"},0.7597469266479578,1,0,0.022,{"v":1.0374015576232134,"d":"1.04"},{"v":1.0097961392528654,"d":"1.01"}]
["Choline phosphate",11.83,{"v":9.819957433916912,"d":"9.82"},{"v":-0.16991061420820697,"d":"-17%"},{"v":-2.79,"d":"-2.8"},{"v":1.9984176021299442,"d":"2.0"},1,4,1,0.011,{"v":0.9920936952896555,"d":"0.99"},{"v":0.726938130200647,"d":"0.73"}]
["dCMP",11.55,{"v":11.056384640593281,"d":"11.06"},{"v":-0.04273726055469434,"d":"-4%"},{"v":-6.618,"d":"-6.6"},{"v":1.9980187007292727,"d":"2.0"},3.98113495900787E-8,4,1,0.013,{"v":0.9591107290570834,"d":"0.96"},{"v":0.8981757214268965,"d":"0.90"}]
["L-2-Aminoadipate",11.83,{"v":12.230522058947379,"d":"12.23"},{"v":0.03385647159318504,"d":"3%"},{"v":-6.483,"d":"-6.5"},{"v":1.9999747817666365,"d":"2.0"},0.7597469266479578,5,0,0.019,{"v":0.9920936952896555,"d":"0.99"},{"v":1.0374593697889767,"d":"1.04"}]
["L-homoserine",12.31,{"v":11.78247490830424,"d":"11.78"},{"v":-0.04285337869177587,"d":"-4%"},{"v":-4.171,"d":"-4.2"},{"v":0.9999999674032312,"d":"1.0"},0.6131368201571237,3,0,0.025,{"v":1.046221901466186,"d":"1.05"},{"v":0.9865715129515514,"d":"0.99"}]
["N-Acetylornithine",12.4,{"v":10.603741080732101,"d":"10.60"},{"v":-0.14485959026354023,"d":"-14%"},{"v":-4.089,"d":"-4.1"},{"v":0.9999938489556598,"d":"1.0"},0.8881842302849788,5,0,0.017,{"v":1.0560526742493137,"d":"1.06"},{"v":0.8388346141066464,"d":"0.84"}]
["4-Aminobutanoate",12.61,{"v":11.078399325019843,"d":"11.08"},{"v":-0.12145921292467536,"d":"-12%"},{"v":-3.142,"d":"-3.1"},{"v":0.9999683782233667,"d":"1.0"},0.9406490568972323,3,0,0.019,{"v":1.0786221437916073,"d":"1.08"},{"v":0.9009739420874817,"d":"0.90"}]
["L-Cystathionine",13.05,{"v":12.765765434817606,"d":"12.77"},{"v":-0.021780426450758218,"d":"-2%"},{"v":-6.413,"d":"-6.4"},{"v":1.9999996206766035,"d":"2.0"},1.3336624691834378,7,0,0.018,{"v":1.1243206453783168,"d":"1.12"},{"v":1.0950398144344131,"d":"1.10"}]
["agmatine",10.95,{"v":19.77012598587323,"d":"19.77"},{"v":0.8054909576139936,"d":"81%"},{"v":-4.41,"d":"-4.4"},{"v":0,"d":"0.0"},1.8629419860847174,4,0,0.031,{"v":0.8845420335595746,"d":"0.88"},{"v":1.644450624855137,"d":"1.64"}]
["Spermine",11.89,{"v":15.126332229689416,"d":"15.13"},{"v":0.2721894221774108,"d":"27%"},{"v":-5.233,"d":"-5.2"},{"v":0,"d":"0.0"},2.4071422313129487,11,0,0.02,{"v":0.9990221294716198,"d":"1.00"},{"v":1.3155979381031773,"d":"1.32"}]
["Choline",17.87,{"v":14.249163665771537,"d":"14.25"},{"v":-0.20262094763449714,"d":"-20%"},{"v":-4.662,"d":"-4.7"},{"v":9.99990000099999e-06,"d":"0.0"},1.000000000000631,2,0,0.01,{"v":1.5226537823492097,"d":"1.52"},{"v":1.239203928938207,"d":"1.24"}]
["1-Aminopropan-2-ol",18.18,{"v":11.783561992823875,"d":"11.78"},{"v":-0.35183927432211903,"d":"-35%"},{"v":-1.595,"d":"-1.6"},{"v":5.0118698243875413E-7,"d":"0.0"},0.7992399910888934,1,0,0.027,{"v":1.5435651682833924,"d":"1.54"},{"v":0.9866981682217631,"d":"0.99"}]
["L-Ornithine",17.24,{"v":15.481014567652116,"d":"15.48"},{"v":-0.10202931742157094,"d":"-10%"},{"v":-4.366,"d":"-4.4"},{"v":0.9999994988130175,"d":"1.0"},1.667526030014995,4,0,0.023,{"v":1.478759588791984,"d":"1.48"},{"v":1.3449037290161558,"d":"1.34"}]
["5-Methoxytryptamine",4.75,{"v":7.818053416007586,"d":"7.82"},{"v":0.6459059823173865,"d":"65%"},{"v":0.501,"d":"0.5"},{"v":3.9810716896860536E-9,"d":"0.0"},0.8631931113968028,3,0,0.011,{"v":-0.7248958788745258,"d":"-0.72"},{"v":0.36682246797345225,"d":"0.37"}]
["Biotin",8.1,{"v":7.454079667733148,"d":"7.45"},{"v":-0.07974325089714218,"d":"-8%"},{"v":-3.174,"d":"-3.2"},{"v":1.0000065035432597,"d":"1.0"},1.2589254117783173E-11,5,0,0.012,{"v":0.4260843953108999,"d":"0.43"},{"v":0.2847276345198868,"d":"0.28"}]
["L-2,3-Diaminopropanoate",12.52,{"v":13.78078193571097,"d":"13.78"},{"v":0.10070143256477394,"d":"10%"},{"v":-4.223,"d":"-4.2"},{"v":0.9999998741074747,"d":"1.0"},0.8032052767060504,2,0,0.029,{"v":1.069011818891819,"d":"1.07"},{"v":1.1958885208604975,"d":"1.20"}]
["1,3-Diaminopropane",13.5,{"v":15.18992323273888,"d":"15.19"},{"v":0.12517949872139844,"d":"13%"},{"v":-3.011,"d":"-3.0"},{"v":0,"d":"0.0"},1.3032071453851621,2,0,0.027,{"v":1.1689930854299093,"d":"1.17"},{"v":1.320915756605979,"d":"1.32"}]
["Lipoate",4.57,{"v":6.216254874984643,"d":"6.22"},{"v":0.36023082603602685,"d":"36%"},{"v":-1.369,"d":"-1.4"},{"v":0.9999683782233667,"d":"1.0"},0,5,0,0.005,{"v":-0.8483400699656473,"d":"-0.85"},{"v":-0.05913485560963627,"d":"-0.06"}]
["Phenylacetylglycine",5.88,{"v":7.585533054944086,"d":"7.59"},{"v":0.2900566419972935,"d":"29%"},{"v":-3.01,"d":"-3.0"},{"v":0.9999902512885791,"d":"1.0"},1.5848931924585992E-12,4,0,0.01,{"v":-0.17733401528291565,"d":"-0.18"},{"v":0.3151603719014208,"d":"0.32"}]
["Phenylpyruvate",6.22,{"v":6.8991651845081385,"d":"6.90"},{"v":0.10919054413314129,"d":"11%"},{"v":-1.626,"d":"-1.6"},{"v":0.9999980841744832,"d":"1.0"},1.584893192461111e-19,3,0,0.006,{"v":-0.05789397841890273,"d":"-0.06"},{"v":0.14495635857855452,"d":"0.14"}]
["D-Threose",9.1,{"v":9.809049088141052,"d":"9.81"},{"v":0.07791748221330243,"d":"8%"},{"v":-1.674,"d":"-1.7"},{"v":5.069467518748292E-3,"d":"0.0"},4.567026184409921e-13,0,0,0.025,{"v":0.6118015411059928,"d":"0.61"},{"v":0.7252889741238138,"d":"0.73"}]
["succinate semialdehyde",9.06,{"v":8.726316381127697,"d":"8.73"},{"v":-0.036830421509084256,"d":"-4%"},{"v":-4.067,"d":"-4.1"},{"v":0.9999879120913518,"d":"1.0"},9.999999999999999e-17,3,0,0.01,{"v":0.6049987937832404,"d":"0.60"},{"v":0.5463706682465987,"d":"0.55"}]
["N-Acetylglutamine",9.42,{"v":9.396580559224109,"d":"9.40"},{"v":-2.4861402097548805E-3,"d":"-0%"},{"v":-5.441,"d":"-5.4"},{"v":0.9999941885733677,"d":"1.0"},1.9830003627475703E-10,5,0,0.016,{"v":0.6646190969454071,"d":"0.66"},{"v":0.6608468073949852,"d":"0.66"}]
["3-(4-Hydroxyphenyl)pyruvate",7.07,{"v":7.551457459324922,"d":"7.55"},{"v":0.06809865054100733,"d":"7%"},{"v":-2.343,"d":"-2.3"},{"v":1.0001574642053623,"d":"1.0"},1.2589254117940078E-13,3,0,0.011,{"v":0.19010369723600948,"d":"0.19"},{"v":0.307360027299496,"d":"0.31"}]
["D-Ribose",10.59,{"v":10.060278398765053,"d":"10.06"},{"v":-0.05002092551793641,"d":"-5%"},{"v":-2.304,"d":"-2.3"},{"v":5.1203238883917035E-3,"d":"0.0"},1.4050402067859453E-12,1,0,0.027,{"v":0.8369769251544295,"d":"0.84"},{"v":0.7625972140190064,"d":"0.76"}]
["L-Gulono-1,4-lactone",11.27,{"v":9.588970793618014,"d":"9.59"},{"v":-0.1491596456417024,"d":"-15%"},{"v":-2.746,"d":"-2.7"},{"v":2.5815897442098583E-3,"d":"0.0"},1.5659125315923663E-12,2,0,0.022,{"v":0.9250026724761766,"d":"0.93"},{"v":0.691422380449876,"d":"0.69"}]
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["N-Acetylneuraminate",11.08,{"v":11.741600099954809,"d":"11.74"},{"v":0.059711200356932205,"d":"6%"},{"v":-7.095,"d":"-7.1"},{"v":1.0080186735126682,"d":"1.0"},4.004689150388979E-10,5,0,0.023,{"v":0.9011770940641068,"d":"0.90"},{"v":0.9817975457783922,"d":"0.98"}]
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{"sheet":"Targeted","index":16,"n_rows":1,"n_cols":12,"rows_kept":1}
["Exact Mass (optional)","Rtexpected (optional)","Formula (optional)","Isomers","Name","Confidence","KEGGid#","Mass found","RT found","ppm","Isomeric peaks","PeakID"]

{"sheet":"Method","index":17,"n_rows":42,"n_cols":14,"rows_kept":42}
["Experiment Title:",{"$nulls":5},"Group Name:"]
["Metabolomics Approach:",{"$nulls":9},"Analytical details:"]
["Experiment Date (s): ",{"$nulls":9},"Scotmed ID#:"]
["Conducted by:",{"$nulls":9},"Date analysed:"]
["Experiment setup:","Groups:",{"$nulls":8},"Analysed by:"]
[null,"Timepoints:",{"$nulls":8},"Instrument:"]
[null,"treatment/dosage:",{"$nulls":8},"Location:"]
[null,"Replicates:",{"$nulls":8},"Last calibration:"]
["Additional samples:","Medium controls",{"$nulls":8},"Methodfile:"]
[null,"solvent blank",{"$nulls":8},"Tunefile:"]
[null,"spent medium",{"$nulls":8},"Polarity:"]
[null,"others ",{"$nulls":8},"Resolution:"]
[{"$nulls":10},"ACG target:"]
["Number of samples:",{"$nulls":9},"max inject time:",null,null,"ms"]
["Sample ID numbers:",null,"see SampleLOG tab",{"$nulls":7},"low mass limit:"]
[{"$nulls":10},"high mass limit:"]
["Biological details:",{"$nulls":9},"spray voltage (kV)"]
["Species:",{"$nulls":3},"Growth medium:",null,null,"Batch:",null,null,"Capillary voltage (V)"]
["Strain:",{"$nulls":3},"Medium additives:",null,null,"Serum Batch:",null,null,"Tube voltage (V)"]
["Characteristics:",{"$nulls":3},"Growth temperature:",{"$nulls":5},"Skimmer voltage (V)"]
["life-cycle stage:",{"$nulls":3},"CO2 concentration",{"$nulls":5},"HESI temp",null,"o C"]
["source/stabilate #:",{"$nulls":3},"Growth container:",{"$nulls":5},"Capillary temp (C)",null,"o C"]
["Experiment medium",{"$nulls":9},"Sheath gas"]
["Isotopes",{"$nulls":9},"Aux gas"]
["Drugs/additives",{"$nulls":9},"Sweep gas"]
["Quenching/Extraction details:",{"$nulls":5},"Storage details:",{"$nulls":3},"Autosampler temp:",null,"o C"]
["Ave cell density:",{"$nulls":5},"Storage temp:",{"$nulls":3},"Injection volume:",null,"uL"]
["# cells per sample:",null,"volume:",{"$nulls":3},"Storage time:",{"$f":"L4-C3","v":0},"days",null,"LC column:"]
["Quenching/cooling step:",{"$nulls":5},"Transport temp:",{"$nulls":3},"column diameter:",null,"mm"]
["# washing steps:",{"$nulls":5},"Transport time: ",null,"hours",null,"column length:",null,"mm"]
["washing solution:",{"$nulls":5},"Storage vessel:",{"$nulls":3},"pore size:",null,"um"]
["Centrifugation:",{"$nulls":5},"Storage gas:",{"$nulls":3},"column temp:",null,"o C"]
["Extraction solvent:",{"$nulls":9},"flow rate:",null,"uL/min"]
["Solvent volume:",{"$nulls":5},"Internal Standards","Conc",null,null,"Solvent A:"]
["Mixing procedure:",{"$nulls":9},"Solvent B:"]
["concentration/purification:",{"$nulls":9},"Gradient:","Time (min)","%B"]
["removal of solids/protein:"]
["final sample volume:"]
[]
[]
[]
["Additional Comments: "]

{"sheet":"Samples","index":18,"n_rows":1,"n_cols":12,"rows_kept":1}
["ID#","Study name","Date Prepared","Sampletype","Celltype","drug/condition","Timepoint","Isotope labels","replicate","filename","vial","comments"]

{"sheet":"TOOLS","index":19,"n_rows":5,"n_cols":12,"rows_kept":5}
["This page contains useful formulas to look up information about specific metabolites. They are standard Excel formula's, so feel free to copy them to other cells!"]
[]
["Enter mass here:","Lookup mass in Database","Exact Mass calculator","Calculate mass error","Database lookup from formula","DB lookup from name","Formula Validity","Atom count","Nat. Isotope abundance","m/z observed","Adduct Mass","Formula Reactor"]
["Mass","Formula","Exact Mass","ppm","Metabolite","cRT","5 Au rules","C","C","Pos","NaAdduct","C6H12O6"]
[146.0689,{"$f":"FormulaMATCH(A5,settings!$E$25)","v":"C5H10N2O3"},{"$f":"exactmass(B5)","v":146.069143},{"$f":"ppmcalc(A5,,B5)","v":{"v":-1.7,"d":"-1.70"}},{"$f":"INDEX(DB,MATCH(B5,DBform,0),MATCH($E$4,DBheaders,0))","v":"L-Glutamine"},{"$f":"INDEX(DB,MATCH(E5,DBname,0),MATCH($F$4,DBheaders,0))","v":11.087715257188052},{"$f":"Formulavalid(B5)","v":"VALID"},{"$f":"Atomcount(B5,$H$4)","v":5},{"$f":"IsotopeAbundance(B5,$I$4)","v":0.055611729019211305},{"$f":"A5+proton","v":147.076176},{"$f":"A5+NaAdduct","v":168.05084000000002},{"$f":"FormulaReactor(B5,L4,\"H2O\")","v":"C11H20N2O8"}]

{"sheet":"Example","index":20,"n_rows":3506,"n_cols":29,"rows_kept":3506,"hidden":true}
[null,"RT","cmwIV616","cmwIV627","cmwIV637","mIV590","mIV606","mIV626","mIV636","QCnif1","QCnif2","QCnif3","QCnif4","0cIV586","0cIV617","0cIV628","1cIV588","1cIV619","1cIV630","2cIV602","2cIV622","2cIV632","5cIV604","5cIV624","5cIV634","relation.id","relation.ship","codadw","charge"]
[238.098459962354,1425.77391516644,6838.6982421875,10113.013671875,8696.720703125,{"v":24905986,"d":"2.49E+07"},{"v":26608320,"d":"2.66E+07"},{"v":26979674,"d":"2.70E+07"},{"v":23179140,"d":"2.32E+07"},{"v":38491672,"d":"3.85E+07"},{"v":36479944,"d":"3.65E+07"},{"v":38123004,"d":"3.81E+07"},{"v":38088136,"d":"3.81E+07"},{"v":32788720,"d":"3.28E+07"},{"v":33128602,"d":"3.31E+07"},{"v":43831532,"d":"4.38E+07"},{"v":46574416,"d":"4.66E+07"},{"v":35256880,"d":"3.53E+07"},{"v":35594260,"d":"3.56E+07"},{"v":42142704,"d":"4.21E+07"},{"v":36804060,"d":"3.68E+07"},{"v":28953594,"d":"2.90E+07"},{"v":34890628,"d":"3.49E+07"},{"v":30016864,"d":"3.00E+07"},{"v":39650456,"d":"3.97E+07"},0,"bp",0.995668227812051,1]
[476.197298317356,1421.18349609375,0,0,0,6308663,6442552,6616845,5444489,{"v":11917064,"d":"1.19E+07"},{"v":10917852,"d":"1.09E+07"},{"v":11794656,"d":"1.18E+07"},{"v":11713721,"d":"1.17E+07"},{"v":10316257,"d":"1.03E+07"},9736233,{"v":14687194,"d":"1.47E+07"},{"v":15515553,"d":"1.55E+07"},{"v":10473692,"d":"1.05E+07"},{"v":10937824,"d":"1.09E+07"},{"v":13210279,"d":"1.32E+07"},{"v":10513270,"d":"1.05E+07"},8089173.5,9869503,8155587,{"v":12470035,"d":"1.25E+07"},0,"2-mer",0.993825383715112]
[260.08035711472,1422.01348080842,1892.21203613281,2917.15454101562,3114.30322265625,4789902,4814965,4933402.5,4349256,5845398.5,5937172.5,5886605.5,6336553,5535687,5492684,6587051,6553813.5,5928231.5,5841194,6511168,5640412,5435991,5634122,4917500.5,6653736.5,0,"2M+Na",0.996369157271455]
[239.101525016379,1426.08086362092,705.717529296875,805.468017578125,1147.73132324218,2197768.5,2332279.25,2403132.25,2009132.875,3280089,3164832.25,3379023,3349316.75,2914591.75,2992124.75,3911269.5,4019229.5,3162376,3145414,3725165.75,3244708.75,2529279.75,3004324.75,2561025,3505109.5,0,"bp|C13 isotope #1",0.995057789881579]
[477.200391207349,1420.70100097656,0,0,0,1072777.125,1176004.375,1163604.25,941127.6875,2142861.75,2032056.75,2155238.75,2136401.5,1890386.75,1800670.75,2718285,2860343.75,1914579.125,1977626.375,2494257,1945551.75,1416277.625,1879816.875,1463898.875,2308018.25,0,"2-mer|C13 isotope #1",0.992143272695899]
[498.178917800347,1422.01599731445,0,0,0,1187411.125,1100009.25,1229800,1037035.0625,2042987.125,1800735.75,2064937.75,1963613.25,1678544.625,1557688.125,2447633.5,2496220.75,1774890.125,1887399.25,2384901.25,1805064,1341724.875,1623698.5,1365073,2085825.5,0,"potential bp",0.99226571998506]
[240.093924953444,1422.71349487304,0,0,0,1076159.75,1161126.5,1162527.25,993303,1641732.25,1641246.125,1656386.5,1659001.5,1470645,1476321.5,1903173.5,2022699.875,1522465.625,1560420,1890864.125,1573943.5,1284009.875,1498807.375,1361783.625,1788098.875,0,"halogen (F) exchange (hydroxy)",0.994860579865555]
[736.275943467399,1422.57299804687,0,0,0,592214.5625,594312.25,643959.9375,526173.8125,1047804.5625,934087.3125,1085780.875,1029791.375,859922,816077.375,1390220.875,1467261.375,915809.25,970723.6875,1342729.25,899599.0625,704172.5,799784,696910.4375,1127288,0,"potential bp|C13 isotope #2",0.986319695751989]
[478.192406607304,1422.1544921875,0,0,0,457745.3125,467074.53125,491999.0625,397025.625,909178.5,809088.9375,938131.8125,938866.1875,783555.1875,769258.875,1089982.125,1158411.125,801576.75,855903,1032695.5625,824527.75,608866.8125,781132.3125,608386.6875,962654.1875,0,"2-mer|N15 isotope #2",0.990176160456137]
[499.182487456826,1423.40549316406,0,0,0,165244.109375,145180.640625,166471.46875,145278.28125,294168.4375,264049.34375,287297.5,306863.09375,241868.671875,232935.6875,343811.875,361951.5625,252478.15625,261021.46875,334214.875,252618.921875,201776.90625,231469.859375,194522.15625,297450.21875,0,"potential bp|C13 isotope #1",0.983649054925174]
[715.297082783159,1419.9369934082,0,0,0,106401,115058.578125,117918.9921875,89806.9609375,236079.6875,218656.0625,242971.078125,233174.4375,196309.046875,179409.890625,290670.34375,333541.78125,204603.53125,215496.890625,262715.0625,194953.640625,139659.21875,206197.578125,142829.328125,245278.421875,0,"potential bp",0.976574747952122]
[240.101521125113,1424.16400146484,0,0,0,129678.625,142444.859375,153716.75,124847.3046875,202470.578125,200901.015625,211222.484375,202500.1875,184520.484375,184853.0625,256673.4375,268935.03125,191253.859375,192831.90625,228184.125,182784.890625,157629.109375,193277.765625,173054.921875,207764.71875,0,"bp|O18 isotope #1",0.986192858965009]
[476.173516236557,1420.8455078125,0,0,0,96693.078125,82704.8671875,81104.4765625,66431.234375,179565.25,156498.046875,163393.4375,160261.390625,134245.234375,124368.8125,202703.1875,179037.8125,156626,148222.421875,194317.59375,146641.390625,106637.9140625,130066.9140625,107539.1328125,177037.140625,0,"potential bp",0.980947129486532]
[479.195678536175,1421.67599487304,0,0,0,76916.625,77784.5,80213.203125,61494.54296875,145318.59375,134646.765625,150156.78125,151210.828125,124054.9296875,116563.7109375,191575.8125,183522.9375,117975.53125,144330.390625,154544.71875,124965.4140625,97399.84375,119878.65625,96145.2734375,162562.015625,0,"potential bp",0.979699461904421]
[500.173951970766,1422.36799316406,0,0,0,76023.9609375,75375.4765625,82078.9921875,67134.6171875,125196.203125,115281.015625,116489.84375,134247.796875,99200.03125,113349.171875,157707.453125,191144.796875,122217.1953125,121808.546875,163762.15625,114058.7109375,90239.0625,107784.6875,89897.8359375,129569.46875,0,"potential bp|N15 isotope #2",0.981223937401613]
[952.389929250292,1420.98000488281,0,0,0,56523.28125,62298.3515625,58171.95703125,59200.796875,132542.5,127054.28125,122444.7734375,130868.9296875,104924.4609375,111681.3203125,158950.125,179274.515625,118624.03125,135546.96875,150395.515625,102892.1875,69502.9375,105096.7578125,83479.6875,134564.09375,0,"4-mer",0.963843440359927]
[241.097058577471,1422.08649291992,0,0,0,75018.5078125,81141.0703125,79117.1484375,62820.85546875,118772.703125,112139.3046875,118533.2421875,124287.0703125,104646.6015625,109090.0390625,138118.765625,149342.640625,100218.921875,112399.0078125,125438.1953125,118819.859375,92248.46875,98803.2734375,85378.859375,122316.734375,0,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.988334118763465]
[716.288943100737,1420.70448608398,0,0,0,44407.65625,45699.45703125,53501.203125,40363.67578125,101389.421875,86684.921875,92232.78125,90918.2109375,98817.78125,76719.953125,130706.203125,131616.359375,84083.7578125,95706.625,102511.4453125,85619.953125,71092.609375,69125.0234375,60538.71875,125877.8984375,0,"potential bp",0.960093392479783]
[953.392346204738,1420.9114868164,0,0,0,26319.634765625,32442.38671875,29866.236328125,21448.11328125,69577.6328125,62240.74609375,56862.43359375,58941.2421875,54160.91015625,49407.56640625,80322.734375,94104.328125,60353.77734375,65886.9375,79629.7578125,49466.1640625,33824.66015625,44385.9140625,36327.77734375,59916.17578125,0,"4-mer|C13 isotope #1",0.965825907132707]
[628.21897399901,1421.31249389648,0,0,0,31522.01953125,26211.189453125,36825.296875,24804.3984375,54647.48046875,43966.3515625,60425.91015625,52386.2109375,46045.79296875,40274.1484375,84114.5859375,81518.8984375,41901.35546875,60188.3125,67315.8359375,48558.1328125,36147.9765625,37508.65234375,36273.48046875,66405.4921875,0,"potential bp",0.917384978844135]
[514.155736136039,1420.77499389648,0,0,0,16317.126953125,19442.2265625,24790.81640625,14562.37890625,50300.01171875,45723.8203125,63814.07421875,26097.87109375,46103.22265625,47702.06640625,70376.6328125,81528.4453125,56946.2578125,49147.765625,61084.3046875,42609.671875,50066.8984375,38302.71484375,31409.6171875,70232.8671875,0,"potential bp",0.949142904957906]
[639.209575568609,1423.89350585937,0,0,0,22474.28515625,23177.26953125,26341.75,21481.37890625,39634.58984375,35770.89453125,34884.07421875,42519.5546875,34388.640625,26508.162109375,48504.78515625,67021.625,36237.12890625,44631.296875,48172.83984375,38062.09765625,24418.568359375,33816.96875,30239.76171875,62892.1953125,0,"potential bp",0.899141534680123]
[781.241980654995,1420.43349609375,0,0,0,39454.69140625,34552.48828125,41511.83984375,30559.12890625,47958.796875,49806.6328125,51664.078125,45151.453125,48609.19921875,38227.515625,48848.2265625,66019.78125,48901.421875,46478.9609375,48892.0625,41341.51171875,49589.87109375,43157.9140625,43049.83984375,45281.69140625,0,"potential bp",0.919174323486902]
[734.268058076943,1425.77301635742,0,0,0,40260.140625,35942.03515625,42034.3359375,32070.6484375,41447.6796875,44058.5703125,50902.453125,54464.390625,44337.73046875,41995.8671875,58088.58203125,55034.453125,52838.78125,45756.64453125,45408.4921875,51116.328125,27280.724609375,51223.41015625,50396.703125,64392.39453125,0,"potential bp",0.833322662041847]
[498.146849667563,1421.11600341796,0,0,0,23536.3359375,23215.525390625,23289.677734375,17333.806640625,39728.12890625,38570.5234375,40964.21484375,36228.1171875,28914.53515625,25769.37890625,46134.7265625,54170.61328125,32920.81640625,35179.8828125,45924.45703125,26254.4765625,31598.6171875,33411.8515625,25188.837890625,37821.421875,0,"potential bp",0.969869110077634]
[509.169732408094,1425.08000488281,0,0,0,16233.009765625,16946.658203125,19229.55859375,16085.9228515625,31363.412109375,38785.421875,52018.06640625,33119.2890625,24398.7421875,29572.14453125,38528.21875,47509.734375,28618.7734375,28648.84375,47338.55078125,32554.349609375,24419.7734375,27671.67578125,21568.986328125,42346.0703125,0,"potential bp",0.913127550318403]
[739.275064415166,1420.20799560546,0,0,0,19811.1015625,21431.65234375,21557.84765625,14928.5859375,32116.625,29533.12890625,32193.671875,31045.0703125,24797.5546875,28524.189453125,46010.83203125,47791.40234375,30433.96484375,32610.96484375,36795.74609375,29924.693359375,20487.716796875,26678.87109375,24214.744140625,35590.93359375,0,"potential bp",0.902985904560033]
[725.279518772414,1425.27849731445,0,0,0,22723.88671875,30577.63671875,25735.96484375,22766.208984375,31229.3828125,31476.42578125,30533.095703125,36683.69140625,31287.490234375,30006.875,45262.3359375,34918.58203125,34507.828125,32002.166015625,36029.875,29639.599609375,24473.326171875,30550.392578125,31276.8828125,39986.80859375,0,"potential bp",0.813498272168675]
[501.178294656089,1422.64300537109,0,0,0,14412.4189453125,15119.5595703125,15318.2197265625,12049.8857421875,22083.9296875,25313.63671875,33708.703125,23456.623046875,21385.458984375,17684.982421875,31987.294921875,30804.939453125,22242.06640625,29452.845703125,28228.275390625,23105.966796875,15948.6376953125,22701.85546875,13598.794921875,37169.29296875,0,"potential bp",0.941556248807569]
[661.692999024323,1424.86399536132,0,0,0,20009.12890625,26583.66796875,27987.46875,25383.810546875,21567.275390625,26456.61328125,29814.025390625,29474.025390625,29999.26171875,23667.642578125,28213.609375,26470.564453125,27121.9296875,26811.37890625,34809.87890625,25369.140625,23326.16015625,26055.96875,20241.412109375,22375.71484375,0,"potential bp",0.801480744855214]
[241.105489964148,1422.92048950195,0,0,0,23230.958984375,20226.583984375,21086.673828125,17898.8671875,29101.23046875,24892.9921875,26696.7265625,30392.05078125,26219.951171875,24674.57421875,34377.00390625,33028.265625,26097.748046875,27961.73828125,26861.1953125,26429.2578125,21431.380859375,25979.14453125,22903.509765625,28948.068359375,0,"potential bp",0.943334192622423]
[80.9683595841926,1421.53450927734,0,0,0,12884.9560546875,13368.7685546875,13331.8857421875,11158.357421875,22803.6328125,22389.771484375,24428.21484375,24297.607421875,20536.62109375,20797.357421875,29756.02734375,31060.5625,21666.416015625,22590.951171875,26597.4921875,20463.494140625,16233.337890625,19539.400390625,16731.78515625,26546.564453125,0,"fragment?",0.990239928714419]
[263.078400138194,1420.98701171875,0,0,0,16255.4697265625,15522.3193359375,16644.232421875,13840.234375,20664.0078125,21731.890625,23229.203125,21021.23828125,19738.248046875,19237.912109375,25124.30078125,27233.0859375,19501.658203125,20369.5078125,27950.33984375,20019.369140625,17530.876953125,16006.7880859375,16699.162109375,23872.365234375,0,"potential bp",0.936872112039657]
[302.11036734203,1422.92300415039,0,0,0,18853.396484375,17814.3671875,18432.162109375,14483.7275390625,23814.099609375,20919.75390625,20638.19140625,24580.21875,20803.591796875,21655.609375,27661.76171875,22526.7890625,20333.712890625,22591.970703125,23389.8203125,26263.45703125,15863.4072265625,20599.419921875,20821.205078125,23986.646484375,0,"potential bp",0.908902058200607]
[460.166979859689,1421.54750061035,0,0,0,0,0,0,0,17277.123046875,15462.775390625,19151.4140625,17056.52734375,14370.2607421875,18276.48828125,15696.8662109375,21683.203125,24041.3046875,16590.298828125,16565.1875,22496.29296875,20096.916015625,15334.482421875,15286.0107421875,22638.72265625,0,"potential bp",0.897800015786143]
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[80.0096848943401,500.667132833729,630.10107421875,905.16064453125,609.205139160156,875280.4375,500076.5625,618139.375,373870.75,1101290.25,1245768.75,1471412.125,1587617.75,396972.59375,624694.25,954105.3125,1459670,1486319.625,1449385.375,1360720.875,1121769.375,1295763.5,855422.625,906750.375,1784008.25,1,"halogen (F) exchange (hydroxy)",0.995286941243206]
[79.0171749082149,499.727606731912,411.512603759765,460.646179199218,335.275177001953,376834.5,206877.90625,270268.71875,160001.953125,467535,550183.3125,607760.75,693727.875,172012.703125,271429.15625,431952.875,641949.375,649520.1875,633461.9375,601458.4375,485790.6875,543868.5,351193.25,386066.5625,757153.5625,1,"bp|C13 isotope #1",0.989863664727438]
[119.040587471364,498.645738684612,738.965087890625,649.681335449218,490.813507080078,362110.65625,211211.296875,265962.40625,155845.453125,535708.375,624904.125,656273.8125,655793.0625,274711.5625,392337.78125,508482.46875,608948.5625,702701.8125,663623.75,628064.6875,615759.875,628619.125,476699.15625,458772.75,737322.875,1,"2M+ACN+H",0.995102525386964]
[156.0278737212,502.6999539462,386.678619384765,312.109771728515,0,152947.875,49207.08203125,77667.3046875,30586.02734375,278795.5,336207.34375,356071.28125,472742.78125,41634.31640625,115117.3515625,233126.671875,427969.625,467320.75,448946.1875,410029.59375,300737,345830.6875,189545.140625,221945.859375,612136,1,"DMSO",0.990233695161495]
[80.0180527642667,499.211949157714,0,0,0,36984.515625,15113.365234375,22182.525390625,14788.6201171875,38748.59765625,43187.17578125,44727.65625,52167.3984375,14580.1279296875,22722.0546875,35401.53515625,50083.23046875,56127.1953125,53173.84765625,55529.48828125,40927.375,46858.5390625,30751.970703125,33595.28125,65003.41015625,1,"bp|O18 isotope #1",0.965850068103523]
[258.085142164844,501.4718460083,0,0,0,25786.142578125,16060.5234375,17251.25,15815.255859375,43733.921875,44124.796875,51197.1640625,54687.0625,25600.57421875,22893.5546875,32370.212890625,47216.3203125,39677.34375,34667.0390625,31144.544921875,26630.14453125,25646.880859375,16138.6220703125,18087.443359375,40643.15625,1,"potential bp",0.978460039737501]
[158.023593422587,498.698800659179,0,0,0,10086.080078125,4127.21630859375,5521.0703125,3197.00048828125,18072.455078125,25071.27734375,23732.974609375,27535.30859375,4268.74462890625,10111.435546875,16575.19921875,32839.37890625,26707.404296875,33542.60546875,35072.97265625,26393.45703125,22928.5625,13494.9580078125,17808.6171875,34551.1796875,1,"DMSO|S34 isotope #1",0.970289612278238]
[121.036320705886,499.376097106933,0,0,0,13523.7236328125,8300.4765625,10228.6484375,6373.31494140625,21574.16796875,24339.67578125,25532.16796875,23960.60546875,11275.181640625,15391.9873046875,22778.212890625,26889.701171875,28677.171875,25757.916015625,27446.564453125,20340.9453125,21981.0859375,18706.51953125,21783.236328125,28438.349609375,1,"2M+ACN+H|S34 isotope #1",0.970440798350247]
[120.043878478544,500.599299621582,0,0,0,10588.1123046875,6625.71826171875,8108.97119140625,5879.43408203125,16295.1884765625,18790.2890625,21304.8671875,20516.068359375,10875.10546875,12267.9365234375,18096.560546875,22957.59375,19924.619140625,21703.32421875,20774.30078125,19739.998046875,18561.08984375,15671.294921875,15172.671875,23192.984375,1,"2M+ACN+H|C13 isotope #1",0.964419329965678]
[81.0131373598779,500.649549865722,0,0,0,11647.921875,10206.10546875,13280.470703125,8334.673828125,13726.1259765625,20406.171875,22428.599609375,20243.470703125,6497.80859375,11066.8505859375,14034.779296875,22916.521484375,20463.451171875,22618.86328125,18075.29296875,17965.220703125,14541.828125,14725.9580078125,12029.513671875,22865.689453125,1,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.931242187501258]
[126.508783156974,498.68235168457,0,0,0,16806.009765625,8148.77978515625,10164.8505859375,6168.04248046875,20856.82421875,11687.98828125,16287.8896484375,17180.3984375,6233.0185546875,6567.5478515625,6252.95703125,14820.62109375,15487.1630859375,15293.05859375,12941.125,8958.33203125,12212.96484375,6639.91845703125,8591.5908203125,14178.73828125,1,"potential bp",0.888357349268202]
[138.014002549591,499.443252563476,0,0,0,18211.48828125,9930.0400390625,11566.841796875,7381.60400390625,13584.255859375,13650.8720703125,13768.15234375,20012.4921875,7172.93603515625,8685.94140625,10452.3525390625,11784.8056640625,14183.7314453125,13334.3466796875,12944.5810546875,12706.8720703125,12714.845703125,9746.689453125,11898.9990234375,16110.0830078125,1,"potential bp",0.942247953869977]
[157.031187907149,503.281246948242,0,0,0,8014.9033203125,1856.25952148437,3066.19116210937,1216.48876953125,11098.3271484375,12027.7998046875,14197.666015625,15205.14453125,2108.19384765625,4842.306640625,7358.84130859375,13343.2744140625,17044.826171875,16054.7587890625,13108.2373046875,9103.12890625,11399.9072265625,5740.765625,7805.27685546875,16537.978515625,1,"DMSO|C13 isotope #1",0.841845046280152]
[146.069010285959,1137.02047293526,0,2443.61254882812,0,{"v":17245612,"d":"1.72E+07"},{"v":14033278,"d":"1.40E+07"},{"v":15724151,"d":"1.57E+07"},{"v":13256062,"d":"1.33E+07"},{"v":21107708,"d":"2.11E+07"},{"v":22492738,"d":"2.25E+07"},{"v":24412980,"d":"2.44E+07"},{"v":25675512,"d":"2.57E+07"},{"v":23190878,"d":"2.32E+07"},{"v":18529114,"d":"1.85E+07"},{"v":23267150,"d":"2.33E+07"},{"v":31144866,"d":"3.11E+07"},{"v":23666304,"d":"2.37E+07"},{"v":22287482,"d":"2.23E+07"},{"v":27422586,"d":"2.74E+07"},{"v":19449084,"d":"1.94E+07"},{"v":16103153,"d":"1.61E+07"},{"v":19650650,"d":"1.97E+07"},{"v":14136473,"d":"1.41E+07"},{"v":21193568,"d":"2.12E+07"},2,"bp",0.988804826076593,1]
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[147.072163537801,1136.54599609375,0,0,0,966609.1875,786889.8125,861287.75,756526.25,1164514.75,1259424.625,1397094,1432994.75,1313571.25,1033931.875,1292607.125,1702091.25,1271964.375,1222678.125,1559459.875,1066588.125,884864.1875,1098229.375,795634.1875,1209355.375,2,"bp|C13 isotope #1",0.989833769972413]
[168.050793590318,1136.6917406165,496.223754882812,680.695678710937,497.362762451171,549234.1875,537085.3125,594849.25,542621.5,564420.5,550400,570526.125,577863.4375,580499.125,548908.4375,410901,428107.1875,615356.0625,522764.125,457155.96875,554110,573849.4375,578740.8125,514301.03125,504001.84375,2,"2M+Na",0.993375151047867]
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[170.068845166253,1135.8217295771,612.572204589843,402.28857421875,580.00634765625,235648.125,218336.3125,245043.203125,184320.140625,294873.53125,318066.4375,388050.09375,361612.375,304141.5,292909.6875,335530.65625,440252.5625,283340.5,307610.1875,355011.53125,250370.390625,218760.546875,269499.1875,201232.984375,304006.75,2,"potential bp",0.990289623238641]
[100.063688675673,1133.74304729959,27430.40625,27930.798828125,27726.318359375,231689.265625,188993.671875,226586.453125,180194.5625,262159.3125,265317.8125,308624.65625,309053.28125,281476.5625,241700.671875,291708.4375,379624.40625,287697.03125,267126.0625,322995.6875,227868.265625,203262.921875,243809.015625,185384.84375,273619.8125,2,"formic acid",0.988651890845539]
[130.045848664259,1136.68799438476,0,0,0,202784.84375,174770.53125,188979.296875,153188.609375,256749.015625,272301.9375,296150.625,304324.78125,284310.625,231271.59375,290707,377178.6875,255537.109375,238123.265625,323765.8125,214021.359375,185695.40625,222159.9375,174122.25,255078,2,"minus nh3|C13 isotope #1",0.989990907382835]
[148.072902516588,1137.54699096679,0,0,0,83998.6015625,71655.15625,75133.4921875,71595.765625,104088.0546875,111830.2421875,122699.1328125,110631.78125,115093.8359375,101557.5234375,115791.125,152189.921875,107325.8984375,109381.734375,132244.96875,89561.34375,82811.09375,89442.625,75367.8828125,109666.7578125,2,"bp|O18 isotope #1",0.985920368828818]
[292.137843247793,1136.46749877929,0,0,0,34613.62109375,31986.005859375,42706.33984375,30478.396484375,67324.3515625,68043.0078125,73818.0078125,70211.0234375,54614.9921875,50385.60546875,57451.40625,103840.5625,65890.390625,62359.19921875,82607.734375,46849.95703125,45174.98828125,53040.2890625,33650.03515625,57070.3515625,2,"2-mer",0.973630347603191]
[476.15442235332,1137.0439880371,0,0,0,48587.77734375,41859.59375,52264.83984375,41903.33984375,52443.1171875,54725.03515625,60051.4765625,64797.24609375,47647.4375,46812.05859375,50603.66015625,75159.2109375,54179.7890625,51058.95703125,59038.7109375,46486.18359375,41741.1796875,53150.3359375,37135.16015625,47653.80859375,2,"potential bp",0.970822907107928]
[448.12988592405,1140.28348999023,0,0,0,19216.5625,16695.607421875,18802.53515625,19184.69140625,40922.8203125,42411.00390625,47951.55078125,41061.32421875,37648.390625,32946.6328125,44481.28515625,63874.2734375,35080.03515625,41147.53125,49031.25390625,32851.046875,25277.064453125,34125.7890625,19914.162109375,51410.8515625,2,"potential bp",0.973962359975931]
[330.084806967243,1136.17700195312,0,0,0,33043.859375,23037.357421875,31613.109375,28544.8203125,30248.177734375,35510.640625,40376.8984375,36706.3125,28262.9765625,26382.591796875,31301.994140625,30953.46875,33290.95703125,30053.810546875,32792.1875,29789.55078125,27482.103515625,26327.650390625,22813.76171875,27153.1953125,2,"potential bp",0.976639024593647]
[594.198804532074,1138.70099487304,0,0,0,9148.2216796875,7317.69970703125,7208.97216796875,4398.22314453125,19766.10546875,24147.1796875,24921.958984375,25089.15625,16782.533203125,15337.2666015625,24436.765625,35766.1171875,15957.8046875,20117.181640625,30601.30859375,13949.7646484375,10328.76953125,14971.87890625,9366.0703125,24256.708984375,2,"potential bp",0.955052854057066]
[131.046672485633,1137.47600097656,0,0,0,18719.763671875,15663.6376953125,16924.365234375,14340.4658203125,22260.716796875,20939.615234375,24769.94921875,25661.5859375,23234.7421875,18616.296875,26007.935546875,33755.9296875,22817.052734375,20268.28125,26879.935546875,23643.3828125,18279.865234375,21648.412109375,15700.994140625,24567.0390625,2,"minus nh3|O18 isotope #1",0.97294808333762]
[151.024227920486,1136.27049560546,0,0,0,24831.0390625,26897.0546875,31836.568359375,26000.318359375,25339.880859375,29389.275390625,27969.005859375,31192.755859375,31537.72265625,28244.44140625,18681.15234375,25647.5,26128.255859375,28994.89453125,26686.951171875,25088.759765625,30951.28515625,30354.83984375,24076.572265625,26287.197265625,2,"salt (Na<>NH4)",0.965710263072251]
[150.040221400783,1134.91049804687,0,0,0,25759.416015625,29615.76171875,31744.443359375,26225.04296875,27698.35546875,27271.962890625,30163.7578125,27458.73828125,27768.72265625,26399.279296875,21025.447265625,22322.345703125,28212.99609375,25944.025390625,24987.98828125,30752.38671875,26105.771484375,28996.337890625,27010.91796875,28560.57421875,2,"potential bp",0.97441523027592]
[171.072134311798,1137.12000732421,0,0,0,12129.25,12541.4111328125,13389.650390625,9836.767578125,14087.482421875,16590.13671875,18706.103515625,17211.603515625,16099.2109375,18294.3828125,19420.615234375,28318.09375,15664.3173828125,16054.1689453125,22637.375,14300.595703125,11894.7138671875,16081.5546875,11228.0390625,18588.685546875,2,"potential bp|C13 isotope #1",0.968884337396366]
[460.176695212033,1137.77750854492,0,0,0,15996.4365234375,9696.021484375,12315.345703125,12276.080078125,13307.744140625,20155.091796875,17985.81640625,24698.86328125,15981.2119140625,18546.666015625,16882.482421875,27535.474609375,15716.7861328125,15612.125,18616.66796875,16637.15234375,9853.34765625,18883.904296875,10796.46875,16845.654296875,2,"potential bp",0.94281811895605]
[346.05724313582,1136.54548950195,0,0,0,20229.0859375,15359.240234375,19670.38671875,15854.0654296875,21984.345703125,22025.794921875,25464.892578125,26795.228515625,26856.130859375,15902.3837890625,22331.134765625,26888.654296875,24033.955078125,15505.5341796875,24197.052734375,17601.806640625,19877.158203125,22495.76171875,15252.8271484375,21065.59375,2,"potential bp",0.959062876550766]
[169.054087155982,1136.05249633789,0,0,0,20183.568359375,19936.06640625,24093.458984375,22018.455078125,20941.794921875,24067.81640625,24164.259765625,20340.66796875,20919.90625,19610.14453125,18280.015625,19563.474609375,25791.171875,20577.380859375,19810.615234375,19692.853515625,21775.533203125,21530.974609375,19885.884765625,21907.19921875,2,"2M+Na|C13 isotope #1",0.969762846619397]
[492.126829534253,1136.54149780273,0,0,0,14291.5634765625,11837.5703125,14942.39453125,12597.9345703125,21495.591796875,16711.26953125,21702.115234375,25062.158203125,17837.130859375,13673.0087890625,18465.3125,25471.078125,17266.541015625,15558.33984375,22475.978515625,17137.3359375,13994.041015625,14641.5185546875,9253.29296875,18114.3984375,2,"potential bp",0.94663915252699]
[406.098709904853,1132.59562683105,0,0,0,0,0,0,0,8213.294921875,11433.4033203125,15570.998046875,15652.228515625,17292.224609375,12721.4267578125,15867.4677734375,24344.732421875,15520.193359375,11599.533203125,14853.0283203125,10818.0634765625,8843.3779296875,8873.1337890625,4879.39453125,9200.3056640625,2,"potential bp",0.939581427009724]
[314.107149446281,1136.60649414062,0,0,0,11007.9033203125,10261.822265625,15236.572265625,11676.0732421875,15808.310546875,16448.017578125,15999.8203125,18241.4609375,15820.912109375,15100.912109375,16795.314453125,18318.228515625,13666.94140625,16049.1142578125,23394.58203125,13012.5634765625,12713.2333984375,12536.2958984375,11092.55859375,15696.6435546875,2,"potential bp",0.939839214572345]
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[524.367206035884,582.711944580078,0,0,0,6261.513671875,5815.34375,6755.4365234375,4619.37841796875,15774.1904296875,19138.833984375,16113.453125,21565.998046875,20792.6015625,12751.1298828125,13753.85546875,16355.076171875,11883.6337890625,8889.7939453125,20610.408203125,11779.9248046875,10628.5556640625,23325.6875,9197.4921875,13555.3994140625,8,"potential bp|C13 isotope #1",0.968388160398631]
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[183.511170511444,577.156474866365,0,0,0,6438.82763671875,8131.5625,5517.70703125,5120.419921875,10034.53125,5196.2919921875,9737.7138671875,8399.37890625,6158.08642578125,0,4796.74267578125,6961.8056640625,5157.64306640625,4590.7685546875,7246.125,2900.4228515625,4968.5556640625,3584.32153320312,4659.92578125,5974.80859375,8,"potential bp",0.931013096175416]
[178.06813794824,577.29819946289,0,0,0,2519.482421875,3122.85424804687,2858.29052734375,2636.21997070312,7288.10400390625,8030.1015625,7891.14697265625,7715.62451171875,5855.03369140625,5217.9951171875,9839.607421875,9153.1435546875,6272.66748046875,5347.23388671875,6837.66552734375,5411.35205078125,4605.76904296875,5786.71533203125,4972.7353515625,7019.67626953125,8,"2M+ACN+H|C13 isotope #1",0.950304775861106]
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[152.025349466847,2193.45998216711,496028.25,504902.59375,487373.75,569407.5,519040.5,504558.375,514234.71875,565175.125,569896.1875,534828.4375,614902.3125,535042.8125,542899.0625,568856.375,605251.25,578664.9375,533800.875,578579.25,561207.625,568215.25,561964.1875,533329.0625,505696.40625,9,"potential bp|N15 isotope #1",0.995641771778957]
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[129.514597121,2189.07608695652,127856.5859375,129636.0390625,143579.859375,156501.921875,122286.0859375,164937.15625,154762.828125,171381.921875,148927.03125,149592.296875,166643.0625,156771.890625,167109.3125,160346.3125,160747.734375,163291.703125,150555.390625,175580.875,167005.96875,173771.671875,164733.078125,159776.546875,145522.96875,9,"potential bp",0.981743101019695]
[109.514341665829,2193.72609544836,135722.734375,133477.8125,147002.75,145313,161738.765625,151205.15625,123928.7109375,83228.078125,112181.1875,128062.75,158423.578125,115015.2578125,108880.4140625,113651.5703125,106114.5078125,110290.578125,106282.2890625,113037.0234375,102064.59375,120452.875,96039.9765625,108254.421875,113626.4609375,9,"potential bp",0.975716199653908]
[127.011835925914,2194.50869352921,103168.53125,111746.484375,114316.1796875,122969.4140625,125598.3125,123674.2109375,107720.921875,115181.9375,119141.0703125,106594.7109375,119852.3671875,118649.109375,139169.203125,121518.1796875,139871.265625,142581.921875,124057.5390625,127492.296875,129810.5078125,134491,129825.421875,121246.890625,128673.265625,9,"potential bp",0.98609863123855]
[127.011833005765,2191.83041779891,101524,108785.7109375,114316.1796875,120187.4375,125598.3125,123674.2109375,107720.921875,115181.9375,119141.0703125,115877.2734375,119852.3671875,122450.390625,107814,98358.328125,139871.265625,142581.921875,124057.5390625,127492.296875,112163.2421875,134491,129825.421875,121246.890625,123253.0234375,9,"potential bp",0.975141508566455]
[127.011833632976,2196.52476435122,103168.53125,111746.484375,114316.1796875,122969.4140625,125598.3125,123674.2109375,107720.921875,115181.9375,119141.0703125,115877.2734375,119852.3671875,107270.8046875,113353.2421875,40748.59765625,139871.265625,142581.921875,124057.5390625,127492.296875,129810.5078125,134491,129825.421875,121246.890625,128673.265625,9,"potential bp",0.907049691788994]
[108.015092356818,2193.12260105298,90544.5390625,87999.6015625,100592.8046875,103891.125,90930.2578125,88205.03125,108895,61366.94921875,79450.7734375,87728.2734375,102065.171875,81388.8828125,70755.7109375,75402.2578125,73626.4453125,69108.0859375,69360.7578125,78407.3984375,81504.2578125,93290.6640625,81336.40625,74975.4453125,74885.046875,9,"potential bp",0.967331576579733]
[266.005409973463,2192.22213612432,68585.59375,57843.05078125,54636.44140625,71485.1171875,63357,55506.875,64881.17578125,78440.21875,69399.71875,74013.6015625,75051.7421875,68362.1015625,72046.8828125,75864.796875,78645.2421875,70589.609375,66207.828125,71073.3828125,77314.640625,72549.1875,73481.71875,66287.0703125,73122.0859375,9,"potential bp|N15 isotope #1",0.975581950319122]
[265.008457772489,2192.94170346467,50171.671875,46324.515625,51585.4609375,55377.5390625,49676.3359375,46839.42578125,46233.5,60262.37890625,55989.3515625,56535.55859375,66207.8203125,54283.1484375,59020.6796875,61765.0390625,65044.27734375,55000.7578125,53559.765625,60232.8984375,59107.5234375,53654.6875,62583.28125,73119.4140625,48120.53125,9,"potential bp",0.94792379348241]
[102.042886356616,2193.46867569633,40385.62109375,37396.27734375,32885.85546875,48433.42578125,47653.3828125,38247.42578125,43587.8125,53009.2109375,57810.1640625,47147.5390625,42940.19140625,47476.3046875,51122.97265625,48253.453125,48680.734375,47091.51953125,59125.90234375,45087.328125,42202.0078125,39632.9296875,48201.0859375,55294.515625,40474.05078125,9,"potential bp",0.917650878898603]
[222.981262119764,2192.87519106657,43901.31640625,37193.13671875,41426.17578125,50938.91796875,42022.640625,43771.21875,41883.89453125,50980.35546875,49484.91796875,44247.3359375,54771.28125,48022.38671875,51316.984375,51583.7109375,55625.890625,52577.55078125,47089.14453125,51483.23046875,50131.59765625,56714.609375,53692.41796875,53067.07421875,46201.421875,9,"potential bp",0.949331311336855]
[295.957676687579,2196.47562839673,49236.87109375,40996.42578125,54505.546875,49898.3046875,50483.48046875,48173.4609375,51080.1640625,38466.89453125,49035.484375,50517.80078125,56065.234375,42230.76171875,41166.703125,41158.03125,44242.078125,44401.98828125,38434.31640625,51955.28125,47274.62109375,55149.5703125,42067.734375,42834.28515625,40783.15625,9,"potential bp",0.933384425616165]
[130.51335842576,2191.10388714334,34661.99609375,39110.75390625,38228.109375,40728.44140625,43320.46484375,37787.15625,33536.57421875,44482.01953125,40346.15625,34427.05078125,36839.3984375,37317.57421875,38581.5703125,40550.13671875,50949.9921875,48296.87109375,34624.859375,42453.625,41951.80078125,44641.45703125,49452.1484375,45820.3203125,38282.4296875,9,"potential bp",0.925385567576402]
[101.026586965863,2370.65520974864,{"v":15415630,"d":"1.54E+07"},{"v":15431963,"d":"1.54E+07"},{"v":15265126,"d":"1.53E+07"},{"v":16618690,"d":"1.66E+07"},{"v":15444970,"d":"1.54E+07"},{"v":15354357,"d":"1.54E+07"},{"v":14689427,"d":"1.47E+07"},{"v":15692765,"d":"1.57E+07"},{"v":15968595,"d":"1.60E+07"},{"v":15275054,"d":"1.53E+07"},{"v":16217496,"d":"1.62E+07"},{"v":15838961,"d":"1.58E+07"},{"v":16174893,"d":"1.62E+07"},{"v":15891598,"d":"1.59E+07"},{"v":14950989,"d":"1.50E+07"},{"v":14921048,"d":"1.49E+07"},{"v":15316492,"d":"1.53E+07"},{"v":15612115,"d":"1.56E+07"},{"v":15894279,"d":"1.59E+07"},{"v":16513534,"d":"1.65E+07"},{"v":15844128,"d":"1.58E+07"},{"v":16407118,"d":"1.64E+07"},{"v":15495130,"d":"1.55E+07"},10,"bp",0.857208663209803,1]
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[167.008620445073,2372.45348590353,151026.6875,177243.1875,142262.984375,217646.96875,184385.328125,153712.140625,172313.78125,215248.78125,230164.453125,169279.640625,182728.8125,232119.109375,256385.703125,248938.1875,184142.4375,213563.203125,201425.53125,227644.15625,227371.515625,235256.03125,243122.09375,245554.15625,228677.015625,10,"potential bp|C13 isotope #1",0.838165476582262]
[119.058209777641,1100.75826362941,2214.70141601562,2868.7568359375,2416.13354492187,4042993.25,3578339.5,3642338.5,3131786.5,{"v":10892889,"d":"1.09E+07"},{"v":11427369,"d":"1.14E+07"},{"v":11418000,"d":"1.14E+07"},{"v":11855180,"d":"1.19E+07"},{"v":13781599,"d":"1.38E+07"},{"v":12280989,"d":"1.23E+07"},{"v":12726862,"d":"1.27E+07"},{"v":16518531,"d":"1.65E+07"},{"v":12939550,"d":"1.29E+07"},{"v":12196151,"d":"1.22E+07"},{"v":14233902,"d":"1.42E+07"},{"v":11274540,"d":"1.13E+07"},{"v":10584324,"d":"1.06E+07"},{"v":10921589,"d":"1.09E+07"},{"v":10430188,"d":"1.04E+07"},{"v":12712035,"d":"1.27E+07"},11,"bp",0.990705000725878,1]
[133.037386602042,1099.22783096976,981.129577636718,1919.20190429687,1411.63952636718,1002776.25,813355.4375,920226.6875,724174.0625,1426968.75,1547292.25,1560251.75,1610131.75,1503599.5,1384095.125,1769247.125,2261591,1561407.75,1486832.125,1736301.25,1253693,972497,952859.375,957542.125,1804725,11,"oxidation>H2O elimination",0.98980132913622]
[101.047630098422,1098.60218346637,4761.73486328125,4271.76123046875,3496.5224609375,390009.6875,350071.1875,353323.75,294145.53125,998413.3125,1119132.375,1071365,1124959.375,1331888.875,1123171,1224480.125,1602343.5,1162263.875,1154849.125,1353645.5,1080061.25,1003910.75,1056657.25,923206.5,1237206.75,11,"minus h2o",0.991182318536608]
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[73.0528023599875,1100.64261527683,14214.8505859375,13125.744140625,11964.716796875,338526.90625,310060.71875,309691.75,257340.53125,867982.9375,913296.875,921030.0625,976137.8125,1101508.5,957627,1046971.625,1315894.875,983091.1875,957909.9375,1164308.5,919694.125,867851.75,889414.5,781840.1875,1014986.75,11,"formic acid",0.990037476224989]
[120.061414107873,1099.94150390625,0,0,0,176239.53125,159564.734375,157117.4375,133643.609375,476063.875,484154.8125,492626.875,530551.875,620260.875,532494.75,570111.375,748165.6875,562439.4375,507440.96875,605353.75,475994.15625,448837.21875,487842.84375,448173.5,558967.5,11,"bp|C13 isotope #1",0.988598190388416]
[131.069349650831,1102.7900024414,0,0,0,71164.7890625,98479.0078125,95383.171875,57388.7890625,170314.234375,117258.46875,129534.234375,155776.59375,219292.171875,199409.296875,171089.03125,212741.8125,116133.9375,109178,192393.515625,182320.109375,309584.21875,208326.59375,318352.125,161213.15625,11,"potential bp",0.977144937753242]
[87.0320857430139,1101.29131283967,1895.75341796875,1869.91198730468,2323.220703125,88054.21875,82547.234375,77767.921875,65296.82421875,116675.2890625,125067.671875,135061.328125,129805.8671875,120643.8046875,111048.484375,149627.796875,177419.765625,126912.171875,119981.15625,134229.09375,99140.96875,71899.4453125,75084.2421875,72253.015625,154646.234375,11,"methanol",0.985178805889826]
[379.087614523011,1096.13938140869,0,0,0,0,0,0,0,47544.0390625,66375.3828125,71123.5390625,76649.3203125,98173.6953125,90835.6328125,102816.15625,132860.65625,94535.5,64503.75390625,90591.8203125,60373.42578125,52990.1796875,48491.38671875,27813.314453125,66908.9609375,11,"potential bp",0.97089496123421]
[121.062239196266,1100.00149536132,0,0,0,19487.404296875,17501.638671875,17391.93359375,13885.49609375,52036.9140625,54212.8203125,55725.70703125,58834.15625,68752.5234375,67746.3046875,66775.015625,87871.453125,63101.76171875,60808.890625,75057.71875,54548.484375,44496.30078125,53908.9453125,47879.6875,56382.11328125,11,"bp|O18 isotope #1",0.9791293549555]
[115.026957958368,1098.90100708007,0,0,0,28148.009765625,22539.912109375,25024.998046875,20254.0546875,33472.66796875,39109.765625,43289.97265625,42882.97265625,41012.41796875,37337.95703125,52142.85546875,65710.7109375,40908.25,41200.83203125,52020.48828125,32603.8671875,21031.931640625,22830.10546875,22155.748046875,49368.828125,11,"fragment?",0.976110307822847]
[134.040590737962,1098.72650146484,0,0,0,31166.955078125,26363.3203125,31443.658203125,26748.525390625,46546.5078125,49686.90234375,52308.84375,54079.8515625,48703.81640625,42743.2265625,55252.94921875,64977.7109375,51407.8984375,45224.3828125,52985.8203125,39334.56640625,26699.845703125,26087.03125,32058.279296875,51432.23046875,11,"oxidation>H2O elimination|C13 isotope #1",0.980073781531106]
[102.05091324694,1098.39800415039,0,0,0,12292.146484375,10750.427734375,10427.10546875,10052.7353515625,35137.9453125,31974.173828125,32705.4921875,32787.66796875,39305.1796875,32644.857421875,41742,48876.04296875,32964.12890625,33170.37890625,44778.07421875,32685.25390625,29599.79296875,33145.88671875,30143.720703125,33691.578125,11,"minus h2o|C13 isotope #1",0.975349047523253]
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[623.226665786817,1101.1700012207,0,0,0,4556.51416015625,5529.689453125,5155.30712890625,3735.48803710937,23636.28515625,18793.650390625,18585.111328125,18747.84375,21572.40625,17699.671875,25653.380859375,32960.859375,17385.091796875,21046.783203125,25580.23046875,21261.712890625,13243.64453125,20721.703125,12404.3701171875,21834.943359375,11,"potential bp",0.937710454142343]
[140.042242851665,1105.53600463867,0,0,0,20148.36328125,19246.61328125,21689.767578125,19219.416015625,22790.8359375,20655.61328125,20915.56640625,23899.380859375,21096.1171875,27223.080078125,25603.953125,23459.17578125,26326.314453125,18764.1875,25052.91796875,25027.427734375,22440.09765625,23609.095703125,22677.169921875,18381.064453125,11,"potential bp",0.961284206402049]
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[240.09397626983,1472.87299804687,0,0,0,241556.234375,236973.71875,233485.984375,194313.1875,589599.875,405635.46875,442115.65625,451034.34375,366890.90625,330971.25,509602.125,566094.5,362137.53125,383527.28125,481439.1875,468420.375,322218.46875,441423.0625,330982.34375,481868.625,13,"halogen (F) exchange (hydroxy)",0.985399361180166]
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[261.083610442838,1471.62050170898,0,0,0,106707.90625,99623.15625,105665.7578125,88842.390625,219276.96875,175540.84375,162814.65625,165861.390625,138303.078125,128948.140625,176591.078125,210008.859375,140914.625,149381.828125,190256.84375,174891.484375,121140.8671875,168706.234375,159130.859375,164179.796875,13,"2M+Na|C13 isotope #1",0.975191034411876]
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[276.054209706146,1474.24650268554,0,0,0,41112.31640625,36150.75,40026.56640625,33093.1015625,103483.546875,73254.8125,83812.8046875,80290.90625,49385.6640625,47934.98046875,94000.3984375,107942.8671875,67072.0390625,69477.8359375,103148.171875,83268.640625,52761.23828125,83278.65625,62472.62109375,86240.2890625,13,"2M+K",0.96249405541915]
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[129.04255250631,1081.64318292791,1245.61083984375,1362.67724609375,0,289411.8125,269658.625,270333.21875,213202.296875,632869.1875,680878.1875,713475.25,707667,958281,598106.9375,770723.625,1132604.625,571646.25,602751.6875,859250.125,488096.625,509101.28125,786686.5,482472.65625,749326,15,"minus h2o",0.990518587123321]
[148.056283455629,1076.48099365234,0,0,0,172163.953125,148794.84375,151921.25,119356.9140625,366943.53125,406554.71875,382704.3125,407023.15625,564566.875,338666.5625,354847.3125,546380.125,348292,348530.03125,523538,266684.9375,286694.90625,481594.59375,281337.9375,430242.90625,15,"bp|C13 isotope #1",0.988339269338889]
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[149.056971839577,1076.87300415039,0,0,0,20697.947265625,15212.2080078125,16745.927734375,12898.8017578125,38463.86328125,40758.85546875,42361.234375,50654.984375,65205.40625,40518.0703125,37692.47265625,57762.26953125,34636.46875,38833.9609375,52920.6015625,33590.54296875,33287.21484375,58096.9296875,31109.333984375,40163.4609375,15,"bp|O18 isotope #1",0.978665231157851]
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[349.226649097134,1720.44116928998,0,0,0,0,1509.53393554687,0,0,7841.76806640625,8837.7998046875,10418.3115234375,9198.7509765625,9471.111328125,7630.49755859375,9468.9501953125,12859.8203125,7936.58251953125,6822.48779296875,11654.7080078125,6706.48291015625,6067.4599609375,9192.8974609375,5525.67041015625,11506.271484375,21,"2-mer|C13 isotope #1",0.940686151947564]
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[545.5165250629,307.409134928385,0,0,0,0,0,0,0,6941.59423828125,3584.20239257812,2180.09448242187,0,32908.48046875,26932.435546875,38064.3046875,23741.279296875,34362.26953125,27318.51953125,22399.017578125,32512.52734375,32886.609375,38797.26171875,44993.8984375,41672.6953125,28,"547.53-H2",0.96197506700077]
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[400.333954913999,310.070195007324,594.692260742187,1922.98303222656,0,1666.53173828125,972.076599121093,0,0,25253.302734375,22711.6640625,18029.888671875,12271.9267578125,21579.177734375,31818.25,41448.890625,14617.021484375,28683.431640625,16527.53515625,11990.3515625,33657.6796875,25828.677734375,22242.8828125,29430.251953125,28712.76953125,28,"398.32+H2",0.946551359874538]
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[517.485706008425,307.521438598632,0,0,0,0,0,0,0,7293.212890625,4071.27001953125,2480.556640625,2762.4482421875,20448.107421875,19871.998046875,34231.19921875,13665.5810546875,28816.41015625,25742.21875,18445.84375,27418.57421875,32278.046875,21002.859375,31079.80078125,35338.2265625,28,"519.50-H2",0.954512409257269]
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[560.495954963664,308.872749328613,0,0,0,0,0,0,0,7818.34765625,4176.5869140625,2608.00048828125,1614.34826660156,30856.9375,20613.3828125,29325.234375,19601.091796875,26027.919921875,17714.00390625,10316.265625,28260.099609375,23355.921875,33679.6015625,27864.87109375,24368.611328125,28,"561.51-H2|C13 isotope #1",0.964374008431854]
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[804.539188172067,305.799688339233,0,0,0,0,0,0,0,11207.888671875,9896.275390625,9206.7587890625,9532.783203125,27047.037109375,16739.796875,30142.115234375,16734.8828125,14458.4521484375,11358.2880859375,10762.6015625,25945.458984375,16990.67578125,17141.62109375,21726.451171875,12633.4580078125,28,"potential bp|C13 isotope #2",0.929698973003681]
[583.552828222137,308.361915588378,0,0,0,0,0,0,0,0,0,0,0,25943.798828125,17663.572265625,23416.03515625,22387.9609375,22295.3203125,15614.6416015625,23304.576171875,24943.2421875,26463.1875,29891.095703125,27887.876953125,28781.158203125,28,"581.54+H2",0.947312510918604]
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[579.530164440029,305.5664789109,7470.935546875,8669.412109375,8822.873046875,9829.88671875,5932.3193359375,5951.41064453125,7372.365234375,2996.0771484375,1869.18908691406,0,0,14692.001953125,12045.0888671875,25596.46484375,13141.6708984375,20099.087890625,19239.716796875,9474.1708984375,23257.384765625,28798.810546875,14992.4462890625,21446.89453125,23225.759765625,28,"potential bp|C13 isotope #1",0.949818665471014]
[506.48915013288,307.815734863281,0,0,0,0,0,0,0,4247.33251953125,1784.58825683593,1295.203125,0,16454.28125,15115.8349609375,21424.55078125,15167.736328125,24559.12890625,17825.751953125,18493.017578125,19329.791015625,16305.0703125,27866.673828125,24543.31640625,24616.96875,28,"methanol|C13 isotope #1",0.957077820172978]
[1090.03665515707,306.152837117513,0,0,0,0,0,0,0,0,0,0,0,19017.728515625,14816.6826171875,12414.6484375,10864.611328125,14030.517578125,11541.05859375,12486.0869140625,12071.9033203125,10888.767578125,27528.349609375,21376.830078125,19744.72265625,28,"potential bp",0.911093611604086]
[618.520217374644,306.058138760653,9929.8828125,7587.6455078125,10556.103515625,6152.0498046875,10684.8671875,4210.06689453125,7042.671875,3623.50366210937,1967.37780761718,2411.1357421875,0,18427.703125,16604.8359375,22273.84765625,16215.8349609375,21940.541015625,15798.3828125,10309.5595703125,24451.400390625,18299.279296875,22930.009765625,27302.283203125,18728.0078125,28,"620.54-H2",0.932731169143172]
[642.519542278863,306.878802490234,0,0,0,0,0,0,0,3380.08203125,2465.0087890625,2531.2451171875,0,19559.25390625,16391.87109375,26885.85546875,17487.556640625,20817.244140625,16658.462890625,4858.0986328125,23909.6953125,13995.2001953125,23736.75390625,27158.759765625,23818.1015625,28,"644.54-H2",0.945635390988738]
[607.561515977339,304.875901794433,3474.44384765625,4505.9794921875,4502.572265625,5003.48388671875,3491.736328125,3213.12329101562,3279.87915039062,2671.88891601562,0,0,0,17564.74609375,15663.994140625,24489.548828125,16032.650390625,25061.04296875,20853.525390625,13937.060546875,26714.0078125,26649.921875,17656.20703125,23714.904296875,25653.63671875,28,"potential bp|C13 isotope #1",0.96217121375634]
[670.551913132248,304.532863071986,0,0,0,0,0,0,0,3000.65307617187,1236.13293457031,0,0,17854.037109375,14276.61328125,20375.4296875,12722.556640625,22045.544921875,18765.4921875,7917.1298828125,25161.21875,21396.958984375,22396.0546875,23339.37890625,25578.185546875,28,"668.54+H2",0.946122128066073]
[668.535947482128,305.843668619791,0,0,0,0,0,0,0,2716.8427734375,1455.53942871093,1225.52062988281,0,19088.30078125,14035.328125,21189.97265625,14183.279296875,20534.126953125,17441.109375,11997.15234375,23661.13671875,15550.7783203125,22448.025390625,23454.994140625,25564.072265625,28,"666.52+H2",0.966349315838037]
[1046.98688838297,306.97430889423,0,0,0,0,0,0,0,1378.31616210937,0,0,0,12033.2822265625,17149.869140625,21832.974609375,10524.9345703125,20961.794921875,21474.490234375,10928.42578125,20647.744140625,19496.7890625,22656.892578125,24144.171875,24732.009765625,28,"potential bp",0.82225731652505]
[1104.05208672745,306.019503275553,0,0,0,0,0,0,0,0,0,0,0,15135.619140625,9103.78515625,10792.13671875,10191.3564453125,8558.001953125,10856.7021484375,12743.99609375,10138.8623046875,7148.33935546875,23500.51171875,12558.216796875,12877.66796875,28,"potential bp",0.837820455692795]
[666.519974723924,304.924309363732,0,0,0,0,0,0,0,2595.40600585937,0,0,0,11556.4365234375,8287.7119140625,14366.90625,10789.75390625,13415.0078125,10384.4521484375,6232.24755859375,13352.8251953125,11533.0859375,16605.7421875,23095.421875,19100.35546875,28,"668.54-H2",0.928846587604309]
[557.529132019518,308.802154541015,0,0,0,0,0,0,0,2091.39526367187,0,0,0,17701.291015625,12729.125,17166.216796875,13773.9345703125,17394.234375,16482.3125,14681.3818359375,17096.125,16247.0068359375,23088.2578125,19255.908203125,20989.38671875,28,"plus h2o|C13 isotope #2",0.955363359454348]
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[151.04656992156,864.836395263671,0,0,0,100701.3984375,103424.734375,120848.7578125,82403.875,86412.3671875,95813.5546875,97040.8828125,101853.203125,99118.1796875,91183.34375,133809.234375,138597.15625,103701.78125,92990.0546875,140542.734375,116821.578125,172774.9375,150883.8125,158571.859375,122920.6796875,41,"halogen (F) exchange (hydroxy)",0.988546304388006]
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[133.027666890232,864.394799804687,0,0,0,8221.5625,8793.55078125,10049.3134765625,6364.17626953125,7535.8642578125,7539.57470703125,7736.1728515625,8287.4501953125,8826.8505859375,7093.35546875,10131.4921875,12249.681640625,8534.3837890625,7762.58935546875,10880.4794921875,9036.7197265625,13718.6240234375,10540.0546875,12233.240234375,10882.017578125,41,"minus nh3|C13 isotope #1",0.971696839602299]
[134.020171448206,865.718099975585,0,0,0,6949.033203125,6579.85986328125,7576.36962890625,4709.57373046875,6071.6005859375,5889.25537109375,6349.3857421875,7223.08642578125,7268.0556640625,5878.2099609375,7793.28173828125,9760.7705078125,6787.05419921875,7130.466796875,9775.890625,8660.279296875,10937.4248046875,10487.4443359375,9967.1650390625,7897.6865234375,41,"minus nh3|S34 isotope #1",0.96486921173326]
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[132.089789509518,1730.25999915081,1391.32495117187,1703.99243164062,1716.55981445312,146865.421875,121710.375,131631.5,105993.5703125,402691.46875,387305.28125,409232.96875,460060.75,346184.84375,400693.1875,495666.84375,520792.125,527621.0625,478161.96875,496235.75,498950.78125,451714.375,346718.1875,435779.1875,592342.8125,43,"methylation (-H2O)",0.992699487599064]
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[128.094860290598,1729.33653192934,2065.57690429687,1651.61596679687,1606.81921386718,11573.4853515625,9444.005859375,9866.81640625,8931.814453125,14954.5537109375,17731.845703125,20134.720703125,20067.83984375,16450.97265625,15010.9345703125,21071.71484375,25013.912109375,16758.689453125,16589.169921875,23992.0546875,14875.267578125,12372.5986328125,15897.9580078125,11217.5068359375,19361.900390625,43,"minus h2o",0.98494161409926]
[130.082137533559,1727.96399536132,0,0,0,9437.2919921875,8007.85400390625,9125.9423828125,8270.4150390625,14872.8564453125,16313.55078125,17744.158203125,15753.8388671875,14179.423828125,14251.9794921875,19941.92578125,22432.814453125,13564.68359375,14943.3603515625,19728.01953125,12258.6826171875,12193.931640625,16008.44921875,11836.91796875,18950.40234375,43,"minus nh3|C13 isotope #1",0.97037629582879]
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[147.102315143863,1729.03800659179,0,0,0,7314.27392578125,6447.1220703125,7940.99853515625,6189.494140625,11342.123046875,11884.2109375,12987.9150390625,12357.5419921875,9759.025390625,11160.6689453125,15403.7958984375,15613.3798828125,10781.857421875,12836.0810546875,14873.052734375,10212.328125,8736.7744140625,10082.6025390625,10705.755859375,14533.7197265625,43,"bp|N15 isotope #1",0.957509738782779]
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[234.06462323305,1728.49998779296,0,0,0,2045.77221679687,2105.98315429687,2244.62817382812,1862.22741699218,3978.18725585937,3882.46826171875,5256.45556640625,4806.61083984375,3941.62719726562,3126.0185546875,4752.8388671875,5463.2998046875,3759.38305664062,3802.01904296875,4410.52783203125,3290.001953125,2104.53881835937,2502.7099609375,2046.96765136718,4233.3759765625,43,"potential bp",0.810061512598149]
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[472.138802314265,268.669348675271,19579.56640625,249025.765625,203540.328125,19588.3828125,16319.6767578125,305398.5,167358.734375,476770.53125,513528.34375,503442.375,603942.6875,38277.79296875,234559.484375,302412.8125,24234.44140625,254748.375,284834.53125,26802.228515625,293691.875,313332.3125,34243.609375,317090.09375,304718.84375,44,"2M+Na",0.979886569998381]
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[467.183484238303,267.56313025433,9915.87890625,114401.140625,135511.1875,6146.91748046875,10637.2099609375,205896.625,117340.3828125,320801.875,332341.09375,348297.84375,254841.265625,33385.48046875,177058.5,221371.53125,21118.2421875,272779.78125,220510.90625,38873.82421875,257765.03125,301838.65625,35273.3515625,241709.890625,311105.0625,44,"2M+NH3",0.976653149064951]
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[922.292198413111,268.306332058376,0,17565.16796875,13097.0078125,0,0,28767.9296875,8811.0703125,206698.15625,148136.984375,158419.09375,155204.484375,2224.9267578125,58327.9921875,105238.140625,0,88513.78125,97908.6796875,1438.87915039062,119946.59375,118496.578125,0,111975.046875,147697.421875,44,"potential bp",0.946427333229702]
[901.313535308423,267.88712310791,0,15968.3447265625,10682.1318359375,0,0,25358.46484375,8092.55029296875,149655.078125,112806.3671875,125794.6953125,120527.25,0,19560.513671875,44799.66015625,0,34358.40234375,49059.0078125,0,46183.3359375,58527.55078125,0,50510.6796875,79758.3046875,44,"2-mer|C13 isotope #1",0.943945850039652]
[473.142163501632,268.420257568359,3845.11181640625,39080.3359375,34023.4609375,3786.26879882812,3135.123046875,54964.22265625,27743.130859375,86020.5078125,94710.421875,89159.4375,114326.9140625,7946.99267578125,38151.33203125,54264.0390625,4999.90087890625,43194.3984375,50444.859375,5684.01318359375,51144.28125,52973.38671875,6250.32470703125,55777.24609375,54857.6015625,44,"2M+Na|C13 isotope #1",0.972458092871666]
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[468.186799836623,268.111694335937,2086.62768554687,19328.478515625,19829.24609375,1481.0966796875,2216.21118164062,32104.67578125,18977.201171875,61803.7421875,58478.7734375,61500.5390625,47204.59375,6541.1552734375,30370.482421875,41460.3515625,4171.0966796875,48480.140625,37915.125,8044.626953125,46200.95703125,55512.33984375,6301.6455078125,41596.50390625,55118.828125,44,"2M+NH3|C13 isotope #1",0.959114316800485]
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[488.112648821725,268.813953218005,978.244812011718,9704.9892578125,6138.73974609375,0,0,9788.3271484375,5107.07177734375,18952.455078125,21906.693359375,19886.984375,22680.466796875,2747.26342773437,12853.1552734375,12709.0380859375,1743.04614257812,11003.6708984375,11723.044921875,2333.93432617187,12612.1015625,14524.1318359375,2445.994140625,13045.779296875,12894.4443359375,44,"2M+K",0.967117679766703]
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[474.144222029531,268.565946960449,0,6827.8095703125,4004.974609375,0,0,7084.375,3425.82641601562,12213.533203125,11986.232421875,11536.8349609375,15935.5888671875,1384.17736816406,6169.12060546875,6066.65087890625,1178.49035644531,6307.80029296875,6107.7607421875,1161.18310546875,7617.37109375,7629.78271484375,1186.44421386718,8377.8896484375,8816.8779296875,44,"2M+Na|C13 isotope #2",0.957108772714912]
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[157.956654358192,1344.07392153532,269633.34375,267366.28125,280612.59375,762628.25,728707.6875,776506.875,700733.625,843357.25,849553.125,866360.75,863034.3125,750752.8125,769247.5625,948036.9375,1033047,778645.3125,806801.5,918023.5,764422.125,684730.0625,770892.6875,670548.0625,941867.1875,50,"sodium-formate",0.993327426564597]
[130.995863162346,1337.23043690557,186138.703125,187943.484375,189884.140625,561037.625,539284.5,586339.6875,537994.75,681100.0625,706091.6875,662630.125,684873.75,602760.0625,631031.875,767053.5,824034.8125,618609.0625,638365.1875,712419,628081.6875,512954,615419.625,522451.0625,729599.9375,50,"2M+ACN+H",0.99513138903626]
[130.995856725468,1343.76521632982,186138.703125,187943.484375,189884.140625,526147.75,539284.5,586339.6875,537994.75,610853.9375,655548.25,637720.1875,654500,602760.0625,631031.875,710166.875,734692,585071.5,610836.75,633209.9375,595702.0625,512954,615419.625,522451.0625,659343.4375,50,"2M+ACN+H",0.98662697679081]
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[293.931377524187,1345.54912533967,121056.5703125,120466.3515625,131662.1875,428537.53125,422417.5625,462605.0625,411370.71875,502830.0625,510306.46875,508663.40625,515084.75,446956.9375,443763.59375,564868.875,591496.0625,465408.65625,477791.5625,520529.28125,433631.90625,374326,440980,390122.34375,536531.5,50,"potential bp",0.984578979788912]
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[497.893526033589,1343.54390285326,20350.59375,19592.560546875,22932.5078125,158149.34375,157180.78125,175924.6875,157317.25,225580.953125,201251.59375,213132.25,209877.59375,172218.5625,158055.953125,252052.796875,291328.0625,172769.046875,201140.546875,238716.484375,173629.75,129616.2890625,179779.734375,138618.75,233782.078125,50,"potential bp",0.977103222929055]
[565.880774539584,1344.30130137567,13431.642578125,10986.7001953125,12783.2978515625,106394.1953125,100008.890625,114540.75,99110.0703125,150580.03125,140405.015625,143905.046875,149396.921875,112589.6171875,101843.9609375,173960.578125,201193.03125,117589.8125,129698.7578125,161005.6875,119043.65625,87917.0859375,101863.140625,87459.296875,162594.6875,50,"potential bp",0.980219577964282]
[633.867760805899,1343.52173913043,6547.1826171875,4854.6982421875,7168.25732421875,75946.828125,74725.296875,81595.9375,66335.6171875,104429.859375,103381.8984375,113366.1953125,105111.09375,89053.890625,76780.3515625,131912.671875,155304.734375,79634.2578125,93101.2578125,123774.90625,89479.9296875,62715.9453125,86565.09375,62649.33984375,116279.3203125,50,"potential bp",0.957169843363542]
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[198.983003142365,1339.58652662194,3914.46606445312,3779.66259765625,4763.2470703125,27203.15234375,26987.912109375,31159.173828125,26465.064453125,37799.75390625,36390.53515625,37841.40234375,38934.71484375,32176.330078125,34070.28515625,48562.71875,57593.046875,30933.06640625,38503.37890625,45298.78515625,31718.435546875,25388.0390625,32274.15234375,25948.189453125,46138.16796875,50,"potential bp",0.979677410789756]
[226.947097974798,1345.11303710937,10345.09765625,9575.8916015625,10563.4013671875,30795.34375,30535.904296875,32965.65234375,27087.263671875,39424.6015625,37560.76953125,38331.07421875,37328.33203125,31611.068359375,30385.859375,41485.8359375,45792.72265625,30763.951171875,35718.72265625,41566.17578125,32689.87109375,30190.984375,27289.76953125,29097.51171875,37046.42578125,50,"potential bp|C13 isotope #1",0.985729525819381]
[362.922022335514,1342.29174273947,4435.36767578125,3253.53247070312,3652.08862304687,15224.390625,13383.3583984375,16574.9453125,13458.2109375,18927.064453125,17516.94921875,19336.31640625,17746.310546875,15573.6337890625,16137.060546875,19417.298828125,23396.16796875,14694.6748046875,16535.359375,17065.052734375,14606.73046875,12334.439453125,14201.130859375,13269.25390625,18185.029296875,50,"potential bp|C13 isotope #1",0.964984193531865]
[131.999078804701,1337.9378343665,4496.83935546875,4476.78857421875,4655.1220703125,14032.359375,12962.93359375,13782.3115234375,13417.3076171875,17829.583984375,17592.451171875,18081.84765625,19390.013671875,15753.158203125,16411.513671875,22038.259765625,23066.560546875,16419.18359375,16235.029296875,21035.583984375,17465.056640625,13417.681640625,16575.9453125,13527.470703125,20310.201171875,50,"2M+ACN+H|C13 isotope #1",0.964091404793742]
[90.9725751607364,1344.46737538213,5772.17578125,5475.8046875,6570.81396484375,15475.94140625,14614.103515625,15831.0986328125,13201.267578125,17674.173828125,17873.810546875,17483.546875,17950.900390625,17283.939453125,15472.4765625,19236.0859375,20225.462890625,17323.123046875,17567.30859375,17687.42578125,14688.763671875,15285.5888671875,16186.287109375,13848.505859375,16985.69921875,50,"bp|C13 isotope #1",0.977561647324768]
[158.959790979961,1342.74391240658,4176.4775390625,3991.07763671875,4769.296875,11878.78515625,11938.7568359375,13373.3271484375,11221.1005859375,15258.1513671875,13337.3876953125,14399.13671875,14991.830078125,13161.3291015625,12678.927734375,16154.384765625,16852.330078125,12595.640625,12609.18359375,15313.0693359375,12082.1611328125,10938.7197265625,12525.283203125,12127.197265625,14987.806640625,50,"sodium-formate|C13 isotope #1",0.97429002231897]
[227.94789187247,1342.14825174082,3799.63159179687,3033.26489257812,3422.0576171875,9870.171875,10352.3466796875,11647.9892578125,9938.7734375,12330.3525390625,12072.255859375,13085.05078125,12833.529296875,10217.1357421875,9630.2802734375,13684.5517578125,15365.7080078125,10525.8994140625,12201.759765625,13058.0966796875,11340.609375,8883.95703125,9131.3984375,8880.296875,13578.580078125,50,"potential bp|O18 isotope #1",0.958555107137968]
[91.9735417971347,1342.92304793648,1966.16931152343,2078.89233398437,2195.60400390625,5431.037109375,4253.24951171875,5614.7548828125,5001.138671875,6123.69873046875,5853.630859375,6345.49755859375,6439.46533203125,5124.87548828125,5904.0556640625,6927.583984375,7993.31982421875,6411.60400390625,6265.43798828125,7444.505859375,4982.2275390625,3945.31103515625,6061.17041015625,5102.451171875,6369.0537109375,50,"bp|O18 isotope #1",0.97251852947405]
[704.580772651997,506.291688919067,0,0,0,0,0,0,0,401734.34375,349486.9375,254035.828125,208156.9375,2040874.125,649050,359707.34375,2019443.5,748748,575918.5,2134255.5,414585.09375,527842.8125,1570227.5,149965.140625,475247.25,51,"bp",0.965519042081963,1]
[705.585695417208,506.300378799438,0,0,0,0,0,0,0,150443.265625,134355.90625,104492.4921875,72537.9140625,821336.4375,230511.078125,135312.25,790587.625,302322.59375,234654.921875,786878.875,169318.25,197053.3125,621066.75,87345,221030.921875,51,"hydrogen",0.970730937158243]
[718.597644726547,504.061502456665,0,0,0,0,0,0,0,86977.265625,70076.140625,62141.76953125,46555.84375,486784.1875,123522.2421875,70017.0234375,464628.59375,168912.5625,145961.203125,485355.875,96018.3671875,127956.890625,357406.25,57656.35546875,143342.1875,51,"methylation (-H2O)",0.955902367144206]
[191.151929939085,1019.62972889775,406558.75,2111889.5,2133058.75,139337.015625,85790.2734375,492344.75,872577.5625,535208.125,571813.5625,585439.125,642417.0625,80660.109375,383194.90625,242717.953125,38833.640625,422495.625,402725.1875,48806.84375,426851.5625,467499.53125,68083.015625,531751.1875,315108.40625,52,"bp",0.991019583627666,1]
[129.151701569482,750.673050590183,48073.453125,444651.28125,393789.5,104532.75,83096.921875,824919.3125,561575.125,1712673.25,1961723.5,2048373,2062049.625,99717.1953125,767512.5625,742806,105178.390625,201798.296875,773572.5625,121164.40625,762961.0625,887859.375,107226.984375,701360.0625,880030.625,53,"bp",0.984035489604068,1]
[130.154962416645,749.63608982252,3118.74145507812,38039.40234375,29931.83984375,6648.34423828125,4967.79443359375,70026.1171875,45616.14453125,146689.0625,169012.8125,178714.6875,173902.359375,6183.40380859375,60297.12890625,60323.46875,6364.15771484375,77112.609375,71264.9296875,6889.0859375,62343.2890625,76038.2734375,8438.45703125,57049.5859375,81411.6484375,53,"bp|C13 isotope #1",0.982361102750005]
[294.279721778844,747.544161283052,0,0,0,0,0,1162.51037597656,0,8396.7587890625,9948.2939453125,12160.845703125,8829.8837890625,0,1508.73010253906,1503.2392578125,0,2447.25708007812,3730.50756835937,0,1385.99462890625,1998.3349609375,0,1697.43957519531,2644.7744140625,53,"potential bp",0.955162391006938]
[519.428739474476,747.89160563151,0,0,0,0,0,1802.38549804687,1122.65930175781,4678.2666015625,5068.74365234375,4814.57958984375,5036.74267578125,0,2482.67041015625,2212.2451171875,406.582427978515,2845.11669921875,3481.1943359375,0,2765.24072265625,2660.19653320312,0,2596.09326171875,3065.72290039062,53,"potential bp",0.944283536648647]
[296.276776741506,746.223432268415,0,0,0,0,0,0,0,2599.3857421875,3430.462890625,2866.67358398437,3042.04223632812,0,0,0,0,0,1122.56750488281,0,0,798.903198242187,0,0,1009.45281982421,53,"potential bp|S34 isotope #1",0.95758148009256]
[204.089570259809,827.700900268554,0,0,0,697438.4375,737854.125,784888.1875,520446.3125,1001846.3125,1171348.75,1267052.625,1258421.625,1227990.875,959657.75,1658375.125,2028673.125,1185587.5,1093826.875,1775223,1065923,816952.6875,1080444.375,718251.25,1328139.875,54,"bp",0.986206159757631,1]
[187.063028424297,828.163201904296,0,0,0,154077.578125,155656.203125,162579.609375,100643.7890625,210360.015625,256361.984375,282241.90625,263675.875,270829,205455.03125,351132.53125,411735,215469.75,232501.21875,363272.15625,226239.671875,169889.578125,211018.03125,140565.671875,273031.78125,54,"minus nh3",0.9764992632395]
[205.092785766996,828.229205322265,0,0,0,72790.859375,74050.8046875,75402.796875,46212.88671875,96092.03125,122953.78125,131799.90625,117364.9453125,117194.7421875,90691.5234375,178448.8125,221799.953125,110643.515625,109918.4921875,174936.40625,100276.875,77233.6015625,109092.828125,70560.6875,129649.6796875,54,"bp|C13 isotope #1",0.975898643944277]
[172.12088031588,829.771046514096,696.625732421875,650.241882324218,799.962829589843,62264.2421875,70203.4453125,55737.0859375,56271.734375,79923.4921875,100514.2578125,110339.03125,97404.265625,106466.8046875,93542.453125,139915.828125,152978.09375,103117.2109375,96388.3125,111856.421875,81211.125,60244.41015625,71495.9609375,55093.83984375,112689.015625,54,"fragment?",0.97950105392577]
[217.150235965145,832.821295166015,0,0,0,7719.595703125,6447.642578125,7899.8193359375,8204.484375,17495.70703125,23208.958984375,21600.359375,20370.826171875,18145.439453125,18219.033203125,29618.7265625,39295.40234375,19345.302734375,23122.1328125,29120.232421875,18411.537109375,12737.328125,12793.8037109375,13313.5107421875,30932.16015625,54,"potential bp",0.952294305995775]
[188.066246917226,828.001809692382,0,0,0,12018.1533203125,12054.6689453125,15506.0048828125,9353.6494140625,19480.095703125,21240.779296875,22864.029296875,22529.71875,20767.62890625,18267.427734375,29604.130859375,38568.95703125,19093.048828125,24136.623046875,29730.29296875,20744.046875,13848.9912109375,17035.912109375,14502.9423828125,23003.8984375,54,"minus nh3|C13 isotope #1",0.968287307197397]
[226.071324593215,828.223196411132,0,0,0,11962.7421875,16179.5703125,16110.6513671875,7895.6474609375,17701.435546875,21767.212890625,23144.291015625,19554.208984375,22237.216796875,18923.53125,29002.52734375,35461.23828125,16094.4453125,19309.615234375,27747.3359375,17722.841796875,14821.8212890625,17357.708984375,13047.9365234375,25489.5078125,54,"2M+Na",0.958674626867359]
[248.119003231349,832.79280090332,0,0,0,7481.474609375,7335.7841796875,8180.65966796875,10442.712890625,11947.05859375,15774.4599609375,15308.9921875,14180.197265625,13661.0478515625,12237.5732421875,21513.185546875,30838.97265625,15138.658203125,13163.8681640625,24031.517578125,13384.193359375,8229.857421875,12546.57421875,8217.0185546875,18997.1015625,54,"potential bp",0.965684861273496]
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[727.549252118314,414.657558441162,0,0,0,0,0,0,0,540626.4375,243892.28125,168732.796875,111182.3828125,791897.5,828277,1126815,719550.125,908463.625,808914.8125,775334.375,997778.5,934622.8125,861848.25,1107564.625,1123211.75,87,"bp",0.965250182487377,1]
[728.552737053062,414.641703886144,0,695.724792480468,0,0,0,0,0,220073.796875,101097.3984375,65707.6328125,45787.46484375,359653.15625,372068.875,518607.46875,312095.6875,403412.34375,349032.09375,337719,450865.46875,433676.5,371659.21875,478094.78125,492292.5,87,"730.57-H2",0.974294050377472]
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[610.129723174976,1402.21798706054,0,0,0,94921.7578125,99382.3203125,98291.265625,89198.5078125,98171.703125,109989.3046875,107276.6796875,110112.921875,99205.21875,65330.765625,117880.171875,113387.6796875,91006.5234375,109632.140625,125626.4140625,87846.34375,92267.71875,82346.78125,106997.359375,116503.265625,88,"potential bp",0.965270961143923]
[283.065605688895,1402.70900268554,0,0,0,67001.46875,59349.6484375,62804.42578125,64747.80859375,69735.921875,70041.4921875,76558.7109375,78642.71875,61651.21484375,60725.2578125,67928.546875,84592.5390625,69046.7109375,70364.171875,76472.859375,69450.125,63822.08984375,59945.74609375,64641.05859375,69460.1796875,88,"bp|C13 isotope #1",0.977029992076251]
[870.207830756752,1404.78999023437,0,0,0,40891.515625,41890.9453125,43337.6796875,38435.25,48387.62890625,44441.03515625,46655.2734375,51280.03515625,45883.08984375,34395.12109375,56638.35546875,50481.12109375,38017.8359375,45118.65625,52259.52734375,40539.6328125,45377.62890625,40537.0390625,37218.73828125,45176.9375,88,"potential bp",0.95475140683037]
[706.175599768007,1405.8544921875,0,0,0,39176.4140625,45249.296875,43042.62109375,35047.84765625,46504.5390625,40579.96875,37862.44140625,35493.6953125,41938.7421875,26571.8515625,36218.5625,42539.578125,31892.349609375,45239.25,45608.6171875,34087.33984375,38297.12109375,29594.548828125,29825.984375,36193.90625,88,"potential bp",0.952227360369746]
[284.057868663866,1404.64099731445,0,0,0,32241.291015625,32258.08984375,33082.2265625,27975.259765625,34165.29296875,35397.53515625,36788.8515625,39618.62890625,39530.5234375,31589.525390625,35204.890625,37179.92578125,32636.919921875,36364.7421875,38356.87890625,32798.2578125,33577.19921875,29796.115234375,29737.7109375,35799.12109375,88,"halogen (F) exchange (hydroxy)",0.971513740153103]
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[576.13661612829,1405.71049804687,0,0,0,21776.83984375,20283.82421875,24047.537109375,20014.005859375,21583.86328125,24380.763671875,20599.572265625,21178.31640625,20413.080078125,15573.4560546875,25530.88671875,29152.494140625,24811.345703125,22031.267578125,26181.099609375,18663.76953125,16433.6875,19752.90234375,19491.46875,25483.546875,88,"potential bp",0.923120379882086]
[544.137377894094,1408.3919921875,0,0,0,19324.10546875,20431.15234375,22204.875,18805.564453125,20487.501953125,28139.724609375,20626.65625,26220.90234375,19645.279296875,16923.578125,22483.251953125,21728.80078125,15192.6953125,21175.2109375,22746.22265625,20446.681640625,19696.029296875,18538.3515625,18403.736328125,19315.61328125,88,"potential bp|N15 isotope #2",0.868956911623897]
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[124.082989884555,464.896563986073,56363.765625,39482.15234375,48526.453125,52576.73828125,46013.625,44415.0625,45199.01953125,29565.033203125,24532.75,24784.341796875,27604.216796875,38881.86328125,23357.419921875,22512.97265625,29083.671875,30966.9296875,27259.115234375,34649.38671875,28785.04296875,36701.6796875,35868.12109375,24681.337890625,31032.267578125,101,"bp|C13 isotope #1",0.917178152307526]
[158.020343715056,608.787234351748,0,436.523559570312,0,560012,592586.25,872288.5625,615822.375,734561.3125,646658.875,743055.6875,765348.5,590298.5,239658.546875,598531.6875,543808.5625,554909.5,538783.125,568574.75,578682.375,440587.0625,408764.21875,618801.9375,549380.875,102,"bp",0.995642030926821,1]
[158.020346507264,610.841696166992,0,0,0,560012,592586.25,872288.5625,615822.375,734561.3125,646658.875,743055.6875,765348.5,590298.5,239658.546875,598531.6875,543808.5625,554909.5,538783.125,568574.75,578682.375,440587.0625,408764.21875,618801.9375,549380.875,102,"centroid artefact",0.997037083051653]
[294.058736168436,608.390298461914,0,0,0,274629.90625,324620.59375,482405.5,333058.96875,287618.8125,211382.734375,217099.234375,242440.453125,205016.296875,77566.53125,198146.984375,216885.0625,188103.6875,185445.796875,214874.828125,213853.6875,165813.296875,148668.53125,203049.84375,198817.390625,102,"potential bp",0.987910390937977]
[173.994146821307,609.932794189453,0,0,0,41539.796875,47641.1171875,71046.6015625,46440.15625,67492.515625,57624.0703125,62779.55859375,65105.8125,57068.234375,15451.9150390625,55606.421875,55230.50390625,49082.92578125,46804.796875,55378.98828125,54007.765625,32342.2109375,31526.83203125,53712.234375,46579.62109375,102,"salt (Na<>K)",0.982525753948175]
[173.994147384525,609.932794189453,0,0,0,41539.796875,47641.1171875,71046.6015625,46440.15625,67492.515625,57624.0703125,62779.55859375,65105.8125,57068.234375,15451.9150390625,55606.421875,55230.50390625,49082.92578125,46804.796875,55378.98828125,54007.765625,32342.2109375,31526.83203125,53712.234375,46579.62109375,102,"salt (Na<>K)",0.987097515734728]
[159.023552674507,608.277850341796,0,0,0,22067.861328125,28174.1796875,35916.57421875,25116.623046875,32112.154296875,26418.498046875,28536.748046875,27994.83203125,25269.341796875,10372.09765625,28277.505859375,22781.751953125,21863.130859375,22274.083984375,24406.654296875,25923.001953125,18100.259765625,10331.8154296875,23256.7734375,16487.140625,102,"bp|C13 isotope #1",0.97599119992383]
[199.046555400973,603.254797363281,0,0,0,19053.341796875,23429.154296875,35230.5234375,24284.775390625,27262.4140625,28663.37890625,28319.099609375,31587.990234375,22391.171875,10351.8359375,25951.91796875,23065.287109375,20802.50390625,19104.810546875,20958.822265625,21389.173828125,16420.22265625,15812.125,23096.75,21617.99609375,102,"2M+ACN+H",0.978976715320267]
[730.597169994781,508.76420135498,0,0,0,6563.91943359375,5219.470703125,4229.3759765625,2409.8740234375,220947.84375,180208.640625,147880.671875,98506.3984375,654929.5,621774.75,428966.0625,648901.1875,733276.25,649821.25,637977.1875,481000.40625,675878.125,575064.5625,404525.75,870895.1875,103,"bp",0.965549312330756,1]
[731.600679143622,508.369952392578,0,0,0,2930.47265625,1804.34875488281,2310.06909179687,1045.76416015625,96759.484375,81979.421875,67410.1171875,44350.03515625,270065.21875,272591.59375,173660.96875,269953.8125,310799.125,291130.75,287772.96875,209885.78125,292994.8125,230286.875,169030.265625,362988.0625,103,"729.59+H2",0.968270318797965]
[728.581384068788,509.866316945929,0,0,0,0,1206.32141113281,1106.23596191406,851.477294921875,87867.6015625,102064.9140625,84857.03125,61585.0703125,129904.796875,172874.296875,121656.9609375,126708.171875,189330.828125,158197.078125,117429.3984375,135842.34375,174836.34375,112095.6015625,97976.4296875,204749.78125,103,"double bond",0.972147478304714]
[729.585810372064,507.365566253662,0,0,0,0,0,0,0,38201.28515625,43538.4296875,34509.9921875,28424.802734375,54158.05859375,73314.4296875,50062.96875,54486.51171875,77982.875,71274.28125,52832.66015625,62367.01953125,74945.421875,46506.74609375,49895.42578125,103192.9453125,103,"731.60-H2",0.9503382706949]
[744.612271654016,505.804378509521,0,0,0,0,0,0,0,11920.6845703125,13442.998046875,8347.8466796875,8372.4990234375,39284.47265625,35930.8046875,30229.828125,46467.76953125,60037.3046875,49985.48046875,48102.40625,30399.603515625,46631.140625,38014.9921875,25057.53515625,60410.14453125,103,"methylation (-H2O)",0.92571087238324]
[745.615894989321,504.746503557477,0,0,0,0,0,0,0,7976.7431640625,6383.49169921875,0,0,20261.373046875,17452.5390625,13269.275390625,22305.64453125,27692.412109375,23246.392578125,21905.548828125,15089.654296875,25840.892578125,20396.361328125,13249.1064453125,34151.4140625,103,"methylation (-H2O)|C13 isotope #1",0.918759480218117]
[758.630376631471,503.731464092548,0,0,0,0,0,0,0,3252.39428710937,0,0,0,13795.978515625,11883.1337890625,12783.015625,17474.96875,16288.5,13764.21875,17293.654296875,10056.4443359375,15127.478515625,11684.3330078125,8628.6806640625,20662.0703125,103,"natural alkane chains",0.844835446250255]
[738.563749818788,508.693565368652,0,0,0,0,0,0,0,11114.841796875,12853.7724609375,12735.5693359375,14845.1103515625,11975.8720703125,11939.38671875,10111.955078125,12175.6494140625,14778.0556640625,13690.212890625,12864.1640625,9950.0595703125,15056.7333984375,9660.46875,12615.53515625,15832.6025390625,103,"potential bp",0.859595375835559]
[253.153515104466,1070.50649414062,0,0,0,426178.28125,396361.78125,374125.40625,307731.8125,606684.9375,741100.5625,806100.8125,776532.9375,570384.875,648041,807250.375,647070.8125,565616.125,556511.5,738225.1875,687036.3125,540874.0625,508304.4375,468510.6875,857655.6875,104,"bp",0.985310374703482,1]
[526.150986837435,1068.39450073242,0,0,0,61657.921875,62146.9375,59931.25390625,45407.125,93839.65625,100949.6796875,100926.4375,103230.859375,72479.359375,80618.53125,117619.7578125,120381.703125,75820.21875,107225.765625,102833.8984375,84765.8203125,57972.75,79194.9140625,68596.4140625,103786.3046875,104,"potential bp",0.975010265511033]
[527.154526364475,1068.67098999023,0,0,0,11836.9580078125,10827.388671875,11132.830078125,10027.5126953125,19687.349609375,20654.4375,17786.16015625,19662.841796875,15282.8740234375,15558.703125,21440.890625,25056.943359375,14886.6826171875,19332.154296875,19229.419921875,13332.7236328125,11898.4345703125,17049.310546875,12646.1103515625,24049.216796875,104,"potential bp|C13 isotope #1",0.948150250385498]
[415.170079133327,1069.64799194335,0,0,0,4095.87915039062,3736.03247070312,4158.6767578125,3936.1142578125,7514.05029296875,7288.88037109375,8201.19921875,7944.4560546875,7040.7705078125,5923.36376953125,10552.2978515625,13946.7861328125,8163.974609375,7682.2529296875,10233.23828125,6458.45751953125,4765.16748046875,6456.74951171875,4515.94140625,8663.2705078125,104,"potential bp",0.958020058077476]
[332.05074474348,1068.67998504638,0,0,0,0,0,0,0,6998.1279296875,8253.765625,6391.353515625,9709.2353515625,4643.38232421875,8320.3369140625,5601.66748046875,5083.6083984375,7679.42529296875,5590.376953125,6134.34375,6547.47216796875,6149.27001953125,5201.59619140625,6028.55615234375,5721.67626953125,104,"potential bp",0.833151306168868]
[253.153486561117,1093.92750854492,0,0,0,383650.4375,364202.96875,389970.125,290947.21875,606684.9375,741100.5625,806100.8125,776532.9375,666384.1875,648041,480981.6875,236614.21875,701888.9375,758293.5625,256182.34375,687036.3125,540874.0625,595788.625,580171.6875,857655.6875,105,"bp",0.980272420573225,1]
[240.429257482829,1794.04502105712,0,0,0,0,0,0,0,427078.21875,466964.96875,412503.96875,461442.03125,847947.1875,700642.8125,677269,645654.9375,496628.4375,453744.84375,582786.8125,411166.9375,376001.84375,613548.8125,390238.5,461234.78125,106,"bp",0.988362376935634,1]
[360.644071803251,1793.55375671386,0,0,0,0,0,0,0,133026.484375,133664.15625,130633.4609375,144947.0625,303085.4375,229079.796875,224305.796875,233233.0625,165164.75,132021.796875,197263.21875,113106.046875,121799.4375,206459.71875,105737.7578125,138765.03125,106,"potential bp",0.970960936567391]
[253.078063239099,1796.21249389648,0,0,0,0,0,0,0,36183.07421875,33696.09375,31539.568359375,38977.7421875,68631.2578125,58182.41796875,56730.67578125,56085.73828125,34813.890625,34099.26171875,52973.16796875,31740.974609375,32513.552734375,58325.24609375,37546.1875,37360.9609375,106,"potential bp",0.982388258896992]
[379.617577847603,1794.33937835693,0,0,0,0,0,0,0,11953.9833984375,10489.8232421875,9773.9150390625,10307.5908203125,21717.267578125,16251.33203125,18033.595703125,17370.767578125,13397.1708984375,11918.63671875,13224.69921875,10309.58984375,11815.0849609375,18732.3359375,9125.9091796875,9381.431640625,106,"potential bp",0.959490409519989]
[253.412539313016,1794.34438323974,0,0,0,0,0,0,0,10658.892578125,11716.060546875,11077.6533203125,9995.73046875,20292.111328125,18742.22265625,18439.08203125,21016.728515625,11360.4560546875,12332.5361328125,12776.310546875,10205.009765625,12169.8779296875,12519.63671875,11515.916015625,9812.0263671875,106,"potential bp",0.914756001113992]
[247.752228582427,1793.26187896728,0,0,0,0,0,0,0,8448.185546875,10137.1025390625,7181.45556640625,10308.3369140625,15897.1162109375,15797.93359375,10814.2998046875,17259.2890625,10521.2509765625,11472.0341796875,12469.416015625,9470.8564453125,8310.94921875,12194.8310546875,7709.59716796875,8538.66015625,106,"potential bp",0.946818301622781]
[219.418526437078,1794.63187408447,0,0,0,0,0,0,0,5178.90234375,4732.09033203125,4965.92626953125,6604.263671875,9369.8916015625,11875.7431640625,7349.67822265625,8250.1728515625,6499.1435546875,5288.09814453125,8089.0673828125,4480.7578125,4676.814453125,7624.787109375,5761.96142578125,7445.8271484375,106,"fragment?",0.926029441960379]
[721.287626841515,1793.75437164306,0,0,0,0,0,0,0,4311.9541015625,4724.52392578125,5615.59423828125,5423.56103515625,10947.337890625,8311.3720703125,8849.5615234375,9135.7529296875,6479.31005859375,5710.05322265625,9605.1318359375,4349.2158203125,4852.2451171875,6985.6064453125,3982.99633789062,5989.0283203125,106,"3-mer",0.915165388444787]
[372.622948907666,1794.3450012207,0,0,0,0,0,0,0,6636.26123046875,6992.4404296875,5454.70068359375,5426.16064453125,9903.82421875,7232.91796875,9031.9775390625,6721.19677734375,5005.0185546875,6109.88916015625,7771.8583984375,5332.115234375,5062.4267578125,9180.4453125,5240.19775390625,5616.42236328125,106,"potential bp",0.886327867746101]
[296.122737659146,1794.14499664306,0,0,0,0,0,0,0,3193.10815429687,3822.78198242187,5048.8974609375,4056.630859375,5755.40234375,5341.83154296875,6003.20703125,5483.462890625,4028.96411132812,4725.3408203125,5276.16845703125,3568.57299804687,3115.68603515625,5971.89013671875,4080.89477539062,3259.11865234375,106,"potential bp",0.932765651103489]
[175.095516913856,1192.78150024414,0,0,0,176948.578125,156760.078125,162322.375,116282.3125,516242.90625,562092.125,633835.3125,603687.625,434220.28125,539558.4375,840343.125,802118.3125,630252.1875,662674.1875,647069.6875,563272.8125,421175.21875,342530.0625,386203.84375,801615.4375,107,"bp",0.987346316726768,1]
[158.068962563314,1194.10347847316,636.9765625,540.390991210937,670.513305664062,35561.90234375,33898.53125,31800.169921875,23753.556640625,137090.921875,149033.640625,169169.421875,162537.953125,111716.171875,135876.453125,224938.90625,212453.9375,151345.234375,168011.609375,158500.71875,140267.84375,111797.1015625,83854.5,99987.0234375,225660.171875,107,"minus nh3",0.984655396715607]
[285.143257847775,1198.2944946289,0,0,0,29337.140625,22751.52734375,23556.787109375,16060.75390625,94383.375,104661.53125,103023.203125,110133.640625,65991.4296875,87914.9765625,155647.21875,149427.140625,94150.734375,110566.4609375,118546.703125,91257.109375,68418.5546875,61814.9140625,63750.375,133550.109375,107,"potential bp",0.982282136605683]
[197.077326632749,1190.32550048828,0,0,0,22450.107421875,25652.9609375,25187.05859375,16626.255859375,74471.796875,91043.1796875,89747.4453125,105346.9609375,57724.37109375,75499.1171875,119038.6328125,106427.2734375,103028.5625,93707.0078125,100310.265625,89581.96875,78696.9375,46767.875,51797.625,133730.4375,107,"2M+Na",0.971882815506034]
[218.089876071103,1194.9405090332,0,0,0,41300.53515625,28008.236328125,32534.412109375,22749.408203125,59958.08203125,71520.265625,71118.703125,68640.109375,58711.27734375,60125.5234375,86740.3828125,90884.203125,58781.5390625,71786.6328125,79060.2421875,53140.7890625,43548.0859375,42072.6015625,43239.8046875,86324.1796875,107,"potential bp",0.979191028992465]
[331.55411677737,1195.1118774414,0,0,0,0,0,0,0,51464.33203125,55762.859375,58466.61328125,59935.25,27464.849609375,61096.421875,57132.3203125,57391.31640625,65074.4921875,57594.4296875,56704.91015625,64443.50390625,61499.109375,53446.53515625,61981.15234375,68611.0390625,107,"potential bp",0.972955746923093]
[176.098683541279,1192.22251586914,0,0,0,7196.64990234375,6168.45654296875,5703.28076171875,4556.21240234375,21281.65625,25513.41796875,29614.37109375,26611.255859375,21200.22265625,23996.974609375,40954.078125,34155.83203125,27202.0234375,31210.67578125,29304.486328125,23988.474609375,19092.2109375,14609.3056640625,17705.61328125,35318.95703125,107,"bp|C13 isotope #1",0.976928455144169]
[243.121586532512,1192.23301391601,0,0,0,9537.8359375,8132.5302734375,8211.23828125,5208.08837890625,21998.857421875,23483.76953125,22025.583984375,23266.263671875,19295.021484375,18056,32704.875,37492.0625,20900.978515625,21124.6328125,28211.025390625,19772.5234375,15716.3798828125,15896.3671875,13447.2314453125,26181.556640625,107,"potential bp",0.979674016582322]
[213.551223714887,1197.25562286376,0,0,0,0,0,0,0,9134.6357421875,11163.7666015625,8310.0263671875,10641.2802734375,11286.560546875,11079.4736328125,10310.0166015625,9314.763671875,10593.529296875,10107.0185546875,10470.33984375,9553.380859375,9266.4326171875,15499.5009765625,12232.54296875,7669.19482421875,107,"potential bp",0.956662575109829]
[286.146449411479,1198.52448730468,0,0,0,3476.33520507812,2578.46899414062,2620.68237304687,2201.41430664062,8496.30078125,11663.5107421875,10737.193359375,10339.7119140625,8387.2373046875,11058.5224609375,12730.8115234375,14144.2900390625,9738.19140625,10178.7265625,12386.8701171875,10615.873046875,7920.673828125,7745.07861328125,6864.93115234375,11296.84375,107,"potential bp|C13 isotope #1",0.965872830575065]
[147.547592166663,1192.37098388671,0,0,0,6651.95849609375,5895.81982421875,5495.728515625,4239.13525390625,9982.8203125,8888.1904296875,10512.125,7865.8564453125,4156.677734375,9417.7236328125,11534.3193359375,8367.6591796875,9228.3466796875,9288.6396484375,7571.08984375,9140.15234375,7796.5263671875,3866.88940429687,5566.11572265625,10136.275390625,107,"fragment?",0.942974258156228]
[159.072175794001,1192.56499023437,0,0,0,1819.64611816406,1797.96069335937,1709.08996582031,1278.12890625,7866.5595703125,7004.39892578125,5780.265625,7629.96337890625,5528.62548828125,6360.36865234375,8734.830078125,8607.4765625,6654.1640625,7481.837890625,7416.890625,5586.47216796875,4988.84912109375,4361.552734375,4756.9072265625,8497.8154296875,107,"minus nh3|C13 isotope #1",0.956555961091928]
[202.094906026302,1192.21200561523,0,0,0,2535.87451171875,2689.4658203125,2134.54370117187,1998.72814941406,5300.69873046875,4537.6884765625,4516.02099609375,5702.150390625,4854.2138671875,4097.0888671875,5937.5224609375,7517.9453125,4765.32568359375,5119.787109375,5366.5908203125,4322.73388671875,3363.31372070312,3244.94458007812,3196.41577148437,5799.771484375,107,"potential bp",0.908297113626299]
[112.063533494671,1193.04479980468,968.618835449218,1028.97021484375,1170.0224609375,1860.4306640625,1819.83752441406,2177.23559570312,1651.52001953125,4574.580078125,5380.32275390625,4369.41064453125,4872.79541015625,4667.08447265625,5040.29150390625,6658.943359375,7465.63623046875,4847.9462890625,5078.4755859375,5195.67138671875,4280.9990234375,3478.13745117187,3422.32568359375,3456.99487304687,6817.02294921875,107,"fragment?",0.924772197690266]
[219.093144955542,1194.50600585937,0,0,0,3416.85229492187,2503.638671875,2682.26977539062,2370.716796875,4383.986328125,5118.05029296875,4332.00048828125,5591.39990234375,5504.1455078125,4672.83544921875,6372.787109375,7406.5283203125,4814.806640625,4755.18798828125,6099.0009765625,4362.619140625,3716.0537109375,4330.416015625,5393.6591796875,4083.8037109375,107,"potential bp|C13 isotope #1",0.930173910620688]
[198.08050795213,1189.30631938733,0,0,0,1824.95886230468,1681.98205566406,1901.03442382812,0,4172.392578125,5085.634765625,3186.9228515625,4680.6611328125,3269.38598632812,3701.05444335937,5862.66650390625,4576.12744140625,4869.45654296875,5263.669921875,4833.9482421875,4724.3828125,3887.5986328125,2564.7412109375,2292.47509765625,6314.62841796875,107,"2M+Na|C13 isotope #1",0.904162225850611]
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[269.092936004481,1191.55438232421,0,0,0,0,0,0,0,1793.17932128906,2011.828125,1996.87170410156,2100.40991210937,3299.96655273437,4174.23046875,2622.87841796875,3382.47924804687,3803.51391601562,3480.33813476562,3146.18579101562,3803.90283203125,3068.18481445312,1728.72021484375,2660.48193359375,2278.49755859375,107,"potential bp",0.912795231315741]
[213.051233983358,1187.69937133789,0,0,0,0,0,0,0,3282.01684570312,3039.56616210937,2558.98803710937,4113.76416015625,2198.20190429687,2180.8955078125,3359.83447265625,3291.57104492187,3073.28955078125,2837.8994140625,3303.64013671875,2691.08862304687,2880.84838867187,1996.06030273437,1644.01782226562,3993.74389648437,107,"2M+K",0.858193641018271]
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[260.136945226638,901.045498657226,0,0,0,108933.015625,94875.0078125,105406.84375,64626.5546875,400825.15625,428305.3125,408643.21875,366171.1875,305650.9375,334834.125,292115.375,395535.625,330386.5625,481733.84375,331661.9375,417222.6875,503077.21875,404525.96875,412931.96875,410237.6875,110,"potential bp",0.990074570015868]
[232.141913099125,899.964303588867,0,0,0,33565.12109375,27799.42578125,28828.859375,21899.359375,115182.609375,110716.1796875,105654,86990.984375,124304.6328125,78540.328125,292571.40625,313597.09375,89938.7421875,93782.921875,290940.21875,93905.4609375,36834.17578125,99579.8046875,49639.22265625,233531.78125,110,"potential bp",0.983392814615126]
[138.087249218027,900.95304790296,0,0,0,8401.1201171875,12134.482421875,17689.123046875,0,51437.01171875,69122.1015625,71554.015625,65040.74609375,71259.7734375,51238.30078125,66422.421875,105169.890625,60273.515625,59289.76171875,95640.875,60973.98828125,52520.53515625,78536.8046875,41133.66015625,81184.9609375,110,"potential bp",0.986426287095777]
[324.105244476024,896.973001098632,0,0,0,31269.8359375,26895.912109375,29480.666015625,19388.58203125,39513.421875,56824.87109375,49235.828125,56478.2734375,41466.06640625,31023.841796875,45777.45703125,44964.82421875,38468.18359375,42214.79296875,47130.359375,33314.4296875,26334.099609375,35045.4921875,23625.26953125,51189.01171875,110,"potential bp",0.963799927795243]
[348.051087183329,896.468395996093,0,0,0,29912.43359375,26016.4453125,23884.720703125,15972.111328125,37996.4609375,47455.125,48335.22265625,51314.02734375,38041.8671875,33721,54453.71875,41404.37109375,30569.34375,41281.44921875,51492.08203125,29353.046875,18174.375,26429.650390625,20104.30859375,48724.60546875,110,"potential bp",0.976430338461306]
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[442.075367986341,897.403796386718,0,0,0,11953.4404296875,8116.7431640625,8545.0419921875,6145.71142578125,15319.515625,17765.177734375,19594.375,20768.923828125,16384.611328125,12920.2734375,15520.6611328125,9975.9150390625,12964.828125,16231.37109375,20236.80859375,11311.7021484375,8605.947265625,14520.7841796875,9505.494140625,18938.7109375,110,"potential bp",0.958820454877303]
[159.959013243686,902.481129521909,955.699462890625,1584.4462890625,1115.46325683593,3071.42163085937,1572.83435058593,2050.2421875,1143.94409179687,14505.69921875,15210.35546875,13603.5849609375,10172.109375,8517.15625,12183.1328125,9116.1669921875,20137.0234375,12427.4169921875,12528.37109375,7694.66796875,10592.568359375,11830.880859375,8215.654296875,11786.052734375,13698.6220703125,110,"potential bp",0.958353750761172]
[143.05808948495,897.829297936481,1103.51220703125,936.296813964843,955.453186035156,7565.58056640625,5594.111328125,7335.03173828125,5341.09716796875,10287.005859375,11433.5263671875,11957.3017578125,11359.6865234375,9317.7822265625,10717.6240234375,13480.2890625,19735.701171875,11238.095703125,10098.9638671875,19354.302734375,8974.9814453125,7961.69189453125,8942.07421875,7533.234375,15515.978515625,110,"potential bp",0.948578162142016]
[162.052522275487,898.583694458007,0,0,0,6267.41259765625,4762.150390625,4834.93017578125,3324.88452148437,10723.4130859375,12499.673828125,12013.501953125,11823.5537109375,9446.1923828125,8572.66796875,13340.7841796875,18854.81640625,9170.443359375,10452.76953125,14271.30078125,7767.07373046875,6748.25,8004.85107421875,7116.7880859375,12115.1826171875,110,"potential bp",0.9053737817878]
[330.040224754178,898.141796875,0,0,0,6480.83154296875,5302.33154296875,5063.2490234375,3774.96606445312,9011.0517578125,9985.1513671875,8828.3505859375,10516.0947265625,9194.3212890625,7513.21875,11657.8564453125,10355.0087890625,8180.44580078125,7818.14599609375,16638.244140625,6515.94140625,4145.72216796875,6160.6181640625,5550.29443359375,10445.7138671875,110,"potential bp",0.952676135911888]
[412.043687302355,901.81350326538,0,0,0,0,0,0,0,11049.263671875,11938.0595703125,9030.1494140625,3997.53125,11829.7578125,10250.7392578125,10163.7275390625,6286.51220703125,7767.1259765625,13763.6767578125,8135.58251953125,11988.3896484375,9211.125,14832.3701171875,13102.3759765625,11099.810546875,110,"potential bp",0.955122401759329]
[426.028550713968,896.765698242187,0,0,0,8594.455078125,6922.9169921875,6647.01318359375,5451.98095703125,10072.07421875,10877.2958984375,14332.5068359375,10878.28125,12071.5205078125,8767.701171875,13599.111328125,11383.6787109375,8837.828125,9105.15234375,13411.6865234375,7921.35107421875,5242.74462890625,6342.2275390625,6153.4150390625,13719.2978515625,110,"potential bp",0.942122992216792]
[394.03304293421,900.64574432373,0,0,0,0,0,0,0,11650.91015625,9175.64453125,7063.912109375,4206.54248046875,10355.380859375,10972.1953125,8916.4697265625,7747.2587890625,7001.951171875,12086.62890625,6915.1845703125,10463.4931640625,8861.2548828125,12934.3212890625,10999.81640625,8507.6650390625,110,"potential bp",0.957626152786929]
[312.04454970404,901.743171243106,0,0,0,1737.37463378906,0,0,0,7508.15185546875,9195.4521484375,9604.033203125,6732.49365234375,8400.2373046875,8813.60546875,10452.2900390625,6937.94970703125,9235.4658203125,11028.5146484375,8363.501953125,9757.1201171875,8928.416015625,7547.525390625,7447.40283203125,12507.2734375,110,"potential bp",0.959879644434767]
[437.119956689377,897.254989624023,0,0,0,2886.72802734375,4060.79370117187,5125.0576171875,3850.96508789062,5409.2236328125,6777.3857421875,7983.9921875,5939.69677734375,8187.05810546875,4360.48779296875,5089.56005859375,4497.5458984375,6506.34765625,5935.923828125,11202.2470703125,5328.23193359375,3834.55102539062,5620.02783203125,4072.57861328125,9608.2138671875,110,"potential bp",0.896659575388103]
[407.088203725129,897.849591064453,0,0,0,3517.69018554687,3441.49047851562,2775.0107421875,1872.33032226562,3802.01953125,5487.22998046875,4683.01318359375,5800.671875,4192.28076171875,3019.15356445312,6149.22802734375,5714.560546875,3176.90087890625,4989.32568359375,6407.1025390625,2665.35473632812,3250.99267578125,3484.36303710937,2305.07543945312,4569.6611328125,110,"potential bp",0.865259038011391]
[246.0190949976,896.875802612304,0,0,0,3700.11987304687,2685.1796875,1896.16394042968,2001.95764160156,3626.50805664062,3836.89672851562,5017.3017578125,5287.4140625,3271.63427734375,2718.55541992187,4365.07470703125,6229.37939453125,3077.408203125,3907.36767578125,4335.5,2644.96948242187,2118.1962890625,3219.27661132812,2111.7578125,5295.06396484375,110,"potential bp",0.884908703089793]
[247.024073069809,897.188995361328,0,0,0,0,0,0,0,4022.14794921875,4303.3603515625,3579.75634765625,3310.78759765625,5145.830078125,4615.4423828125,4892.45947265625,5051.90478515625,5633.10498046875,5668.99267578125,4356.32275390625,5042.95068359375,5876.86083984375,5868.5126953125,4520.25537109375,4499.22216796875,110,"potential bp|C13 isotope #1",0.885183040720445]
[181.97766711242,2183.90302309782,732707.5625,683785.5625,777660.125,802417.375,818643.3125,792156.6875,772585.6875,462588.125,584196.625,662779.75,781887.75,584030.625,585990.5625,561841.9375,555638.4375,589566.25,603400.3125,593993.625,574915.75,607380.75,569037.1875,614092.0625,578786.1875,111,"bp",0.985661130252191,1]
[150.02792771633,2343.43171492866,775894.125,708657.1875,693566.8125,767979.5625,766442.125,785577.8125,772720.3125,797363.625,740596.0625,766705.9375,769468.5625,673145.3125,716449.6875,696187.1875,714729.625,684682.25,692600.125,710144.5625,715295.75,753970.375,709069.3125,734795.375,699754.1875,112,"bp",0.829157005948835,1]
[94.036583012948,2291.86261251698,468244.5625,482689.03125,507373.96875,522499.65625,526299.5,490166.25,476582.59375,476610.46875,539385.8125,493608.90625,529274.1875,534169.9375,552529.5,795631.25,537314.625,570811.8125,498821.21875,494325.78125,497745,507656.4375,500141.96875,463806.59375,500295.84375,113,"bp",0.921339642329944,1]
[94.0365727945452,2379.30305281929,445304.4375,444640.875,425198.53125,464770.1875,435201.78125,387810,420713.28125,447454.1875,451297.6875,401974.78125,443449.09375,447278.125,433024.75,795631.25,433453.03125,447625.75,429408.3125,415987.03125,424341.78125,418698,402937.0625,415764.75,387121.1875,114,"bp",0.822523564155863,1]
[93.037831897868,1680.89216945482,690524.0625,710453.75,751373.75,773631,726419.1875,729920.6875,707906.4375,694183.6875,693416.5625,692084.6875,720885.3125,667276.25,681511.0625,694423.25,621266.0625,649447.5625,632767.4375,697041.875,709037.625,688457.0625,680162.9375,697609.625,651089.1875,115,"bp",0.82410844640557,1]
[113.551059850146,2371.09173318614,176299.625,180592.59375,201574.640625,229495.9375,199611.90625,185083.0625,211028.921875,220691.265625,234138.125,223984.703125,211568.078125,246010.578125,236894.78125,768509.25,223757.03125,224764.5,221799.90625,215792.953125,233280.828125,236947.03125,209915.25,221438.046875,196494.640625,116,"bp",0.944140437834673,1]
[173.141344452502,864.227992007606,0,0,0,0,4916.7734375,149909.734375,27859.521484375,646651,761715.0625,705344.5625,755572.8125,16859.64453125,293609.1875,271746.03125,20932.21875,347934.5,341205.96875,17956.029296875,250802.375,220573.875,12448.505859375,192903.875,338045.96875,117,"bp",0.982800360675728,1]
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[655.560493872681,262.705997467041,0,0,0,0,0,0,0,12383.43359375,7468.05078125,5523.05322265625,4104.40185546875,38900.578125,45923.33203125,54401.34375,44674.984375,51398.859375,45899.58203125,38539.42578125,51478.0390625,57100.95703125,44613.16796875,55869.98828125,63527.109375,135,"657.58-H2",0.98346936732089]
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[606.548698217079,269.388000488281,0,0,0,0,0,0,0,1677.19421386718,1254.89782714843,0,0,5233.89306640625,5977.61669921875,6840.18505859375,5382.6591796875,5504.615234375,6548.59716796875,5201.349609375,7138.0634765625,6695.23291015625,6977.34619140625,5654.41064453125,6415.94921875,135,"603.53+H2|C13 isotope #1",0.936347260563662]
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[909.540763419048,259.743815422058,0,0,0,0,0,0,0,3202.23022460937,1994.55395507812,2149.990234375,1536.17468261718,6541.0732421875,5181.39111328125,4938.78271484375,6670.736328125,5922.50048828125,5184.54638671875,5243.52734375,5637.0556640625,4985.0869140625,5206.64013671875,5646.81640625,5785.74462890625,135,"911.56-H2",0.924921854224526]
[762.565443718203,260.41766611735,0,0,0,0,0,0,0,0,0,0,0,3591.40161132812,3888.943359375,5380.6181640625,3702.51904296875,4301.17578125,4041.49829101562,4252.17919921875,4449.25830078125,4688.7685546875,5106.61083984375,5059.89990234375,6628.7353515625,135,"potential bp|C13 isotope #2",0.837490491021725]
[657.577040563529,266.761075533353,0,0,0,0,0,0,0,1681.04736328125,0,0,0,5488.0068359375,5563.05126953125,6497.84619140625,5289.9453125,6026.17138671875,5555.14990234375,5456.7841796875,6552.96533203125,6259.87744140625,6300.72900390625,6163.65234375,6604.45458984375,135,"potential bp|C13 isotope #1",0.886057039521454]
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[345.189655312077,796.890902709961,0,0,0,4104.1318359375,4609.48828125,6276.57861328125,5103.47900390625,3942.1845703125,4920.853515625,4923.12646484375,5149.55078125,4962.939453125,3339.4501953125,5231.9765625,8734.2890625,3912.29150390625,2972.36474609375,7324.6025390625,3109.21313476562,2655.78686523437,4492.3154296875,2564.44750976562,3729.0068359375,136,"potential bp",0.941884104606193]
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[232.149807691105,796.526397705078,0,0,0,1868.27172851562,1175.59887695312,2064.05981445312,1056.8828125,2418.76440429687,2223.6181640625,2960.16845703125,2817.91235351562,2369.88549804687,2114.25415039062,3417.107421875,4146.66943359375,2278.87451171875,2115.77465820312,2659.611328125,1501.18188476562,1454.57739257812,2550.73901367187,1522.54125976562,2387.37329101562,136,"de-amination|C13 isotope #1",0.878684403451207]
[328.142032958816,796.552804565429,0,0,0,1824.99645996093,2179.97241210937,2771.95581054687,2799.4453125,2231.83129882812,2556.30688476562,3789.96875,2585.06420898437,2275.04833984375,2153.33642578125,3288.34326171875,3459.46411132812,2337.36450195312,2130.95874023437,3121.44995117187,2085.29833984375,1286.06359863281,2058.19018554687,1989.08764648437,2941.97265625,136,"potential bp",0.867650979680302]
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[88.1000675309232,2151.27497863769,0,0,0,0,0,0,0,251357.265625,281662.375,271071.25,288615.34375,296747.375,327591.0625,310141.9375,348376.09375,338756.40625,304884.6875,339979.78125,290940,314157.375,267630.3125,267258.9375,350528.9375,139,"2M+NH3",0.992576911931009]
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[210.097556529152,867.3052444458,0,0,0,0,0,0,0,18108.78515625,20533.380859375,20727.3046875,22884.244140625,15978.486328125,13991.6298828125,33049.72265625,46628.22265625,19365.8046875,22673.44921875,32752.408203125,10968.5810546875,5679.2099609375,7422.25830078125,7570.6396484375,28423.15234375,150,"potential bp",0.968772058055182]
[204.118605427112,867.78112411499,0,0,0,0,0,0,0,18292.236328125,25143.681640625,25740.26953125,28595.154296875,26025.75,22287.765625,37087.52734375,30713.240234375,26171.140625,29926.791015625,28479.50390625,13373.7861328125,10525.4453125,10755.35546875,6177.3525390625,24859.771484375,150,"bp|C13 isotope #1",0.976115659452711]
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[244.081868697831,872.684701538086,0,0,0,7177.85302734375,6416.37353515625,8540.7373046875,5087.111328125,12771.90234375,9653.3544921875,11791.443359375,12291.1123046875,12461.2578125,9392.7080078125,14071.0244140625,24769.775390625,11466.7744140625,12019.39453125,22732.88671875,10135.896484375,8494.3603515625,12506.4375,10074.94921875,14006.2900390625,150,"potential bp",0.964245194416792]
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[163.046517108513,655.345495605468,0,0,0,8261.076171875,4618.80908203125,5237.72900390625,3980.17358398437,12263.4716796875,14617.9052734375,15231.2724609375,14686.59375,10957.943359375,10290.90234375,9989.775390625,8688.1064453125,7933.43994140625,6473.3076171875,9896.783203125,7316.7841796875,8700.59765625,12677.3984375,6408.44189453125,7551.662109375,161,"halogen (F) exchange (hydroxy)",0.981889030572167]
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[675.538150780884,578.448509216308,0,0,0,0,0,0,0,94398.6484375,61819.3828125,49437.2734375,52200.7421875,65238.578125,125992.1796875,135686.265625,65065.83203125,117195.15625,84638.7734375,55781.18359375,175337.671875,102574.09375,96867.7890625,130558.421875,124515.4375,162,"bp|C13 isotope #1",0.934250622115981]
[688.550345925492,574.650688171386,0,0,0,0,0,0,0,82749.8125,57531.96484375,55339.89453125,43713.9921875,84525.0234375,109528.390625,134569.03125,87034.5234375,107226.65625,90300.09375,85497.984375,150416.53125,106661.171875,143154.875,141609.640625,133053.4375,162,"methylation (-H2O)",0.945829172074597]
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[72.5245904076567,2470.5091181216,406874.3125,405121.75,403389.4375,459082.6875,402204.8125,380235,419979.1875,412151.4375,388890.34375,395331.25,434896.96875,375083.59375,400031.78125,367381.09375,401455.59375,385782.78125,379906.28125,431386.53125,385511.90625,387525.8125,364502.40625,364869.03125,397310.1875,164,"bp",0.8151642246714,1]
[122.041418328117,2403.38084876019,390275.78125,408780.59375,368084.71875,329680.46875,331554.03125,309420.6875,357435.0625,429251.5,398634.84375,410489.65625,402185.28125,385593.71875,452753.0625,427924.9375,454255.15625,398010.625,411474.65625,412224.59375,421207,433440.1875,419768.65625,439866.5,411800.53125,165,"bp",0.853871679717544,1]
[166.005369535976,1657.94393257472,412779.375,391703.3125,408256.34375,451905.78125,418202.90625,415473.75,409341.34375,394176.34375,399105.34375,396400.5625,416898.78125,398974.40625,388571.3125,393525.3125,397510.21875,388978.03125,380065.9375,399374.4375,403280.5625,399682.71875,380858.59375,397489.875,394871.28125,166,"bp",0.865189441375832,1]
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[361.918687025706,1349.90390943444,75328.984375,72389.3203125,83534.7109375,326931,327376.96875,357997.15625,321456.5,407416.4375,393632.625,406711.53125,418169.71875,362279.21875,351274.4375,450906.59375,451030.65625,379575.15625,384022.75,396380.4375,352688.90625,297460.03125,362068.625,308366.6875,419638.6875,167,"bp",0.973708349700833,1]
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[423.889280482341,1351.2608589504,9185.3955078125,8588.1240234375,8630.8408203125,17196.71484375,17927.85546875,17926.1796875,17071.306640625,15691.4296875,17972.064453125,18977.091796875,17301.37109375,17431.646484375,15369.5703125,18058.734375,17972.18359375,16056.8251953125,17241.453125,16390.52734375,16787.994140625,17685.9765625,14712.642578125,15660.6884765625,19726.8203125,167,"potential bp",0.959907595649415]
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[244.081913274287,860.579643698299,0,0,0,0,0,3213.68383789062,0,24662.12109375,26553.21875,29965.58984375,26615.251953125,26808.5703125,19390.041015625,35919.70703125,57981.94140625,22964.330078125,25661.505859375,36728.0703125,22102.90625,8494.3603515625,13206.6259765625,8743.0947265625,34807.3125,169,"potential bp",0.971091322485762]
[280.141858718514,864.778198242187,0,0,0,14624.361328125,15992.0859375,15201.408203125,11416.23046875,24197.279296875,22680.52734375,24052.39453125,20537.283203125,20752.228515625,14690.0791015625,29368.751953125,52041.9765625,19636.033203125,19379.01953125,40016.390625,18070.36328125,14173.4423828125,18347.609375,18685.25,26022.74609375,169,"potential bp",0.971386866648677]
[254.123740482062,862.949992932771,0,0,0,4217.5693359375,5501.6943359375,6001.5986328125,0,22671.27734375,25355.87890625,26008.515625,25593.96484375,25083.177734375,17208.3984375,30725.15625,44910.2109375,26913.9453125,27666.671875,34131.4921875,24009.115234375,6862.65185546875,12666.3310546875,9179.470703125,34860.5625,169,"potential bp",0.974928444513286]
[316.10310306475,862.86973953247,0,0,0,0,0,0,0,12462.6494140625,15691.236328125,14476.4990234375,15015.0849609375,11771.8115234375,9082.1552734375,21700.59375,28631.744140625,12860.3896484375,17316.58984375,22724.568359375,9429.267578125,4322.4033203125,8557.7880859375,5661.29541015625,22009.322265625,169,"potential bp",0.969692475285947]
[223.103260268793,868.204486083984,0,0,0,9545.626953125,7369.28955078125,8139.2060546875,6391.26025390625,9130.9296875,10989.2939453125,10477.521484375,11528.810546875,11745.0029296875,7214.94970703125,14649.61328125,25994.458984375,8753.044921875,10536.794921875,18293.63671875,8397.7734375,6493.1279296875,8514.5517578125,9980.1123046875,13921.37109375,169,"potential bp|C13 isotope #1",0.964324100699686]
[198.082844325679,860.095119476318,0,0,0,0,0,0,0,18214.712890625,20303.791015625,17972.142578125,19957.83203125,15523.578125,12107.708984375,23689.037109375,25438.30859375,16847.8984375,20828.623046875,22757.4453125,14100.5341796875,6831.9794921875,8725.671875,4539.234375,25003.033203125,169,"bp|C13 isotope #1",0.965443543280471]
[96.0687319640154,867.860343601392,4417.84912109375,4217.65478515625,4707.09033203125,9820.4541015625,8880.5322265625,9970.4169921875,7367.8955078125,13668.80078125,16497.359375,16058.80078125,21247.640625,18272.166015625,15209.9248046875,14475.0263671875,15775.025390625,20170.615234375,16759.01953125,15978.8662109375,12625.203125,11010.6875,11130.4189453125,10025.3056640625,14765.6171875,169,"fragment?",0.977474982885478]
[143.058211327855,862.638000488281,1018.46990966796,936.296813964843,955.453186035156,4965.9462890625,3825.35498046875,4059.85302734375,3865.48266601562,8320.0283203125,8094.62890625,8708.3916015625,8687.5068359375,7993.09521484375,8190.166015625,10460.734375,13296.3388671875,7170.25634765625,8385.677734375,11014.2509765625,7076.3955078125,7004.01171875,6774.0146484375,5464.34521484375,10834.0751953125,169,"fragment?",0.9443689922168]
[325.160826835647,858.434399414062,0,0,0,0,0,0,0,3742.18090820312,4642.14892578125,5123.576171875,5757.81884765625,3821.74633789062,2814.48022460937,5128.63623046875,5930.57763671875,2366.27954101562,3742.01318359375,5391.14794921875,3486.59838867187,1297.90270996093,2048.48266601562,0,4837.1552734375,169,"potential bp",0.901284214980013]
[179.069212543672,860.286852155412,0,0,0,0,0,0,0,2296.65869140625,3401.7060546875,4221.375,3811.10961914062,3658.80419921875,2431.94018554687,3694.455078125,5053.49365234375,2633.56005859375,3809.00512695312,3754.19799804687,2809.91918945312,0,1998.67077636718,0,3859.84912109375,169,"minus h2o",0.928219718689567]
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[89.5186489663317,2263.37041440217,387013.34375,405238.65625,387858.875,411832.3125,388436.1875,418483.71875,360001.875,401666.15625,390445.875,386188.4375,393723.90625,406518.65625,403115.21875,372006.8125,425014.21875,414093.8125,388481.96875,443811.84375,396984.5,413080.46875,395682.78125,397680,435155.1875,170,"bp",0.98310870485767,1]
[127.506492112566,498.610499572753,0,0,0,425715.9375,172812.84375,183740.296875,131645.109375,443800.65625,248773.84375,377935.4375,248686.96875,89731.890625,102231.9453125,196508.53125,119811.3046875,238623.765625,262798.03125,222372.078125,118030.25,169429.828125,141281.34375,175996.71875,206162.953125,171,"bp",0.981825083814452,1]
[218.965064100048,500.185398864746,0,0,0,154138.484375,49016.45703125,51607.37890625,44220.53125,126680.8515625,45347.8203125,81290.2890625,46962.69921875,23938.33984375,26167.76171875,51044.59765625,23766.427734375,43089.78515625,55556.1484375,44030.98046875,23664.3125,34747.75390625,24924.083984375,27851.28125,32470.23828125,171,"potential bp",0.972416222821531]
[228.146995196907,852.998104858398,0,0,0,46449.91796875,49050.83984375,57269.04296875,33727.8671875,174087.984375,207837.671875,216960.125,200279.453125,220510.984375,102319.6875,304984.28125,443573.65625,141607.9375,164445.078125,355811.8125,151828.84375,76220.28125,176187.21875,84791.4609375,215946.8125,172,"bp",0.983135676232616,1]
[224.113203717651,851.978997802734,0,0,0,21842.857421875,20374.48828125,25951.8359375,16907.142578125,65521.9921875,74831.640625,77806.609375,70950.9921875,86331.8984375,44532.40234375,105636.0546875,156345.109375,62019.3515625,65128.765625,114087.546875,77375.109375,27762.51953125,67045.4765625,31592.42578125,102502.2890625,172,"fragment?",0.981461692673048]
[246.121122720368,850.149304199218,0,0,0,21609.685546875,13669.9033203125,13315.18359375,9201.6640625,38858.08203125,47284.23046875,47327.6484375,45804.76953125,38562.01953125,48779.08203125,71394.9296875,74914.5234375,49464.2265625,51513.52734375,49677.89453125,40006.89453125,28326.353515625,28105.384765625,37853.54296875,65191.8828125,172,"potential bp",0.97820716449449]
[229.150268606704,852.705001831054,0,0,0,6291.09130859375,4988.20654296875,6908.42529296875,4639.9501953125,17022.9921875,17225.13671875,18915.4453125,17835.833984375,19003.171875,10014.7109375,23446.955078125,34101.47265625,11409.126953125,15523.3935546875,30279.552734375,14341.892578125,7678.7373046875,13363.9365234375,8260.1455078125,18635.853515625,172,"bp|C13 isotope #1",0.96830156449296]
[242.126194102404,853.881896972656,0,0,0,10021.69921875,7010.38427734375,7078.29052734375,4198.4091796875,13594.3564453125,14884.525390625,15981.259765625,15416.7958984375,12006.99609375,12947.7998046875,21432.4921875,27450.62109375,11846.6259765625,16486.14453125,15730.61328125,10675.70703125,10644.5712890625,9783.8935546875,13288.158203125,19569.666015625,172,"oxidation>H2O elimination",0.967856051535595]
[478.242803768963,850.052334255642,0,0,0,0,4386.86328125,3761.1533203125,0,6295.15234375,8039.47509765625,8053.8720703125,7742.55322265625,6692.9189453125,5729.486328125,13085.0419921875,21103.89453125,4896.13232421875,7179.14306640625,13703.5576171875,6026.75439453125,3416.306640625,8341.48828125,5032.1474609375,10864.625,172,"potential bp",0.903083408343524]
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[363.057496783693,1046.4868774414,0,0,0,0,0,0,0,6908.27783203125,7130.0078125,7815.28173828125,6711.2275390625,6914.61181640625,5339.828125,7771.8515625,7057.21240234375,6218.6142578125,7639.873046875,8837.8125,6676.787109375,7084.74267578125,10720.240234375,9866.298828125,9574.2431640625,188,"potential bp",0.951258415110913]
[165.078717958909,840.177711123511,507.571044921875,0,0,209164.71875,178677.671875,181860.265625,346251.53125,13135.8701171875,29357.5234375,27823.6953125,35002.14453125,50075.88671875,51136,63757.17578125,44509.90625,42894.25390625,41660.375,40065.8046875,21898.16015625,71367.2734375,28531.9765625,47762.0859375,38977.73046875,189,"bp",0.978689581764573,1]
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[358.307943732486,309.759391452955,156640.46875,185194.03125,126574.875,176644.796875,152861.671875,148987.5625,154376.65625,342168.53125,264627.8125,213432.859375,187933.875,125808.6015625,142424.1875,258773.390625,99103.1796875,148374.21875,124769.875,68303.453125,227675.984375,151649.453125,126792.3203125,191912.625,124166.2421875,191,"bp",0.968638326035141,1]
[330.276663420071,311.652956755264,137078.84375,158342.171875,107096.640625,139613.75,132426.375,119292.8125,134200.3125,181366.296875,145425.359375,158083.75,117255.1640625,82294.59375,58595.07421875,132486.328125,66679.5234375,93575.609375,75148.5546875,57397.32421875,115609.2734375,87006.8359375,78722.4296875,104331.0390625,72490.0390625,191,"natural alkane chains",0.97370816999381]
[359.311328804979,309.838696023692,30762.46875,31505.712890625,22989.970703125,34770.40234375,28321.015625,28551.240234375,29003.482421875,63936.95703125,49640.140625,40316.6484375,31073.572265625,25241.203125,26659.029296875,53950.68359375,20172.056640625,32868.6484375,26443.611328125,16658.052734375,46648.53515625,38328.2265625,27825.189453125,37378.12890625,27742.044921875,191,"bp|C13 isotope #1",0.96115495825323]
[331.279933595182,312.072610606317,21614.990234375,25836.373046875,18070.513671875,20976.6953125,20026.28515625,19637.03515625,20873,32642.3515625,24023.607421875,23260.625,20061.935546875,15026.953125,17724.509765625,25102.052734375,15331.55078125,16633.4765625,15833.998046875,9941.185546875,21448.287109375,15970.0830078125,15243.08984375,23047.626953125,13280.93359375,191,"natural alkane chains|C13 isotope #1",0.964066521876264]
[123.079654128053,370.903086786684,340609.21875,298118.28125,310774.8125,337383.25,303956.96875,287268.78125,287720.59375,245047.046875,252215.046875,282824.125,281449.0625,253153.03125,241087.1875,274705.21875,223973.296875,280996.28125,247343.4375,259663.109375,256952.4375,264804.28125,267868.9375,258432.546875,259254.296875,192,"bp",0.967522956861857,1]
[124.082930200686,369.967216159986,16004.5947265625,14825.72265625,17638.900390625,16599.609375,17725.037109375,15846.8984375,14782.556640625,12156.486328125,12366.19140625,14336.6015625,14301.0576171875,11387.4814453125,13876.224609375,16075.5458984375,12406.521484375,11998.052734375,11890.4345703125,14299.306640625,11194.0693359375,16074.068359375,13019.4287109375,14335.498046875,10813.69921875,192,"bp|C13 isotope #1",0.917336062448767]
[687.482100424306,353.050373077392,0,0,0,0,0,0,0,79906.6796875,34726.5703125,27325.708984375,20800.849609375,109691.9296875,163952.75,227402.390625,97561.6015625,187217.625,147390.5,116268.421875,327148.3125,190420.09375,143498.296875,268174.0625,179103.40625,193,"bp",0.969495221543532,1]
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[688.485487663888,352.857995986938,0,0,0,0,0,0,0,28940.55859375,13791.1806640625,10758.7119140625,9174.162109375,41940.68359375,59165.66796875,87744.96875,40712.6796875,65633,55028.81640625,49716.1640625,112432.6953125,69169.8984375,59337.67578125,89298.4453125,69362.46875,193,"686.47+H2",0.96686398788272]
[689.49847629718,353.243684768676,0,0,0,0,0,0,0,9453.515625,6342.7548828125,3895.58081054687,3509.96264648437,22407.359375,34470.265625,43200.703125,18569.662109375,38865.65625,33056.3515625,19091.984375,61444.3046875,36872.23828125,20809.654296875,32964.06640625,24268.521484375,193,"double bond",0.972087699711917]
[717.529040744459,356.307247161865,0,0,0,0,0,0,0,10587.7314453125,6704.70849609375,10370.4140625,7921.57373046875,33891.08984375,42843.3984375,48718.15234375,28832.65625,49803.203125,41281.75,37423.06640625,58919.09765625,41072.66796875,32459.84765625,33967.68359375,27388.095703125,193,"potential bp|S34 isotope #2",0.959889752216745]
[714.537382382691,352.898372650146,0,0,0,0,0,0,0,11912.7841796875,10189.7421875,11481.3037109375,6022.14892578125,35100.15625,36733.09375,45892.74609375,35693.17578125,46364.87109375,41552.6875,35753.9453125,47125.9296875,46202.72265625,43346.16015625,45285.33984375,56293.4453125,193,"potential bp|C13 isotope #1",0.965641195995487]
[659.451910415886,355.633937835693,0,0,0,0,0,0,0,10072.939453125,5960.74267578125,6691.07568359375,4249.525390625,18927.830078125,15793.794921875,22733.9375,15036.7490234375,21439.15625,16911.29296875,21807.23828125,35802.9921875,25654.376953125,26430.56640625,31678.609375,21112.27734375,193,"natural alkane chains",0.957343845731934]
[643.455876797382,352.760499954223,0,0,0,0,0,0,0,8941.142578125,4148.2275390625,3907.966796875,2466.18774414062,5265.5791015625,15298.2041015625,24885.013671875,8460.46875,15843.1318359375,16434.361328125,9698.6552734375,28961.072265625,19851.421875,11583.7763671875,27312.943359375,21109.68359375,193,"645.47-H2",0.93664524709674]
[690.50233078115,354.332935333251,0,0,0,0,0,0,0,5450.1884765625,2253.84057617187,1780.84484863281,1409.25256347656,10157.99609375,12607.9619140625,18664.587890625,7380.0419921875,15968.90234375,15288.9912109375,10757.4677734375,26729.306640625,15142.056640625,8445.1904296875,14650.1884765625,10908.6044921875,193,"688.49+H2",0.939151555907745]
[718.533011140894,357.198125839233,0,0,0,0,0,0,0,7775.529296875,2975.80883789062,2483.337890625,2552.08032226562,15155.2431640625,21095.923828125,22095.392578125,13668.4599609375,21835.12109375,19359.048828125,15465.814453125,25698.798828125,19231.640625,14271.89453125,19228.869140625,12906.3916015625,193,"potential bp",0.947940361288557]
[685.467548694516,354.273999023437,0,0,0,0,0,0,0,5623.98388671875,2644.4287109375,2555.45532226562,0,7641.75732421875,11419.642578125,15793.833984375,7515.23681640625,13154.625,11937.658203125,6587.80712890625,22481.08203125,12204.8466796875,9439.556640625,13449.556640625,12033.14453125,193,"double bond",0.948676308691428]
[660.453820352901,355.725812911987,0,0,0,0,0,0,0,4574.41650390625,2962.48486328125,1926.05126953125,1245.05822753906,6034.45458984375,5810.85693359375,7951.48681640625,6575.98388671875,7830.2890625,6245.1083984375,7319.10595703125,15515.171875,8739.75390625,9748.201171875,12692.18359375,8800.8134765625,193,"natural alkane chains|C13 isotope #1",0.901773182507016]
[644.458595174461,352.868560791015,0,0,0,0,0,0,0,4249.3193359375,2007.23266601562,1196.56140136718,1260.76586914062,2396.06518554687,4974.81396484375,6591.78662109375,4089.30126953125,6339.6328125,6723.69580078125,6028.38232421875,12430.0185546875,8341.2314453125,3631.25830078125,8214.484375,10220.5546875,193,"645.47-H2|C13 isotope #1",0.925617755345042]
[645.473156220751,355.860537015474,0,0,0,0,0,0,0,2743.97021484375,0,0,0,4202.201171875,6379.44970703125,10370.375,5399.33447265625,6335.15380859375,6653.8837890625,5680.65185546875,11843.9462890625,5726.75244140625,5298.1357421875,8967.0087890625,6913.30029296875,193,"643.46+H2",0.905463694323991]
[686.468268803537,353.792999267578,0,0,0,0,0,0,0,2695.89208984375,1805.66333007812,0,0,3422.56225585937,5290.4111328125,6651.06884765625,0,7375.50390625,4652.28759765625,5427.3095703125,7255.513671875,6061.36572265625,0,5108.35595703125,6011.2587890625,193,"688.49-H2",0.872161005339864]
[673.505238497222,355.353830973307,0,0,0,0,0,0,0,0,0,0,0,5183.80126953125,3242.96923828125,4927.3623046875,5676.08056640625,4997.12451171875,4300.4453125,6047.44384765625,3252.12963867187,5558.67041015625,6957.701171875,6604.6923828125,5805.818359375,193,"oxidation>H2O elimination",0.835939460770294]
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[142.074126696279,1030.01983377207,3489.9111328125,3232.21533203125,3127.4677734375,199380.84375,183445.078125,183164.203125,129793.78125,55341.85546875,54497.4296875,61064.85546875,60651.0234375,58766.22265625,57551.1484375,67081.171875,68282.734375,70232.5234375,55392.9921875,74398.1484375,67287.4296875,45342.6796875,326516.40625,320160.34375,92094.1640625,194,"bp",0.990405443331766,1]
[131.058193631091,1029.39259935461,2894.0595703125,3185.66064453125,2806.57592773437,38444.94140625,36906.55859375,32290.7265625,27982.599609375,220691.84375,225652.359375,236419.5625,263671.21875,287667.1875,291093.40625,265208.90625,287727.125,319543.96875,258051.484375,267479.40625,282466.34375,282329.28125,266094,238686.53125,268059.9375,195,"bp",0.990047457036424,1]
[246.121220735232,1026.995703125,0,0,0,76304.546875,54149.625,60780.32421875,32611.6796875,188069.921875,201810.078125,230107.8125,220277.65625,170313.78125,168041.8125,246908.734375,131395.390625,167948.78125,191196,212576.8125,182708.296875,178071.046875,161383.953125,157433.140625,230181.671875,195,"potential bp",0.982536266686426]
[259.152841046788,1035.07250671386,0,0,0,48892.046875,38325.45703125,43754.78125,36237.35546875,187956.484375,179629.109375,194150.53125,199386.953125,211266.328125,197218.171875,236537.53125,116032.328125,204956.78125,177498.28125,180804.484375,203911.296875,148149.734375,166466.9375,123254.515625,186836.34375,195,"potential bp",0.978330328409658]
[259.045299075513,1032.18250274658,0,0,0,0,0,0,0,49096.5390625,60173.4296875,51496.89453125,53273.890625,83094.6953125,62157.6640625,52882.53515625,73032.375,63071.171875,49979.46875,73998.9140625,56825.0625,51957.69921875,76800.703125,62495.0078125,70570.3828125,195,"potential bp",0.982466202537852]
[292.076496704021,1027.43938827514,0,0,0,0,0,0,0,21818.0390625,20160.845703125,18203.796875,16880.474609375,24320.740234375,26588.9296875,19540.22265625,14942.7099609375,24230.9765625,28293.98046875,13940.3271484375,29737.705078125,33542.296875,30086.3359375,38309.25,22594.666015625,195,"potential bp",0.966345989853206]
[166.085142157588,1025.80270690917,0,0,0,7801.16748046875,4210.359375,3133.28637695312,2380.61938476562,14078.1337890625,16050.1025390625,20173.96875,19076.189453125,14347.4248046875,18558.80078125,36018.86328125,21733.89453125,17662.875,19478.267578125,17340.1171875,18264.001953125,15346.232421875,14258.4931640625,15588.5205078125,29947.267578125,195,"potential bp",0.975035160913897]
[236.126893443764,1033.46149597167,0,0,0,6496.10498046875,6505.46142578125,6291.283203125,4348.04345703125,14161.3251953125,11174.9453125,12524.6064453125,12176.3388671875,13999.95703125,11604.0654296875,10151.9921875,7444.74169921875,12713.0078125,12106.3447265625,7373.44482421875,13515.3564453125,11198.08984375,12470.8798828125,9705.8154296875,10114.1728515625,195,"potential bp",0.964806780538461]
[176.094617978603,1034.271194458,0,0,0,6996.80615234375,6974.14453125,6253.26123046875,5366.23828125,13537.5234375,13823.5634765625,12442.08984375,12435.5068359375,14141.7158203125,11657.1708984375,9701.1318359375,8537.4208984375,13086.505859375,11328.2412109375,8577.3486328125,12179.57421875,12581.1494140625,13703.5556640625,11783.375,9208.8291015625,195,"potential bp",0.97391818116374]
[252.084095000172,1025.32562255859,0,0,0,0,0,0,0,7894.0791015625,7752.7763671875,8296.1669921875,10489.4736328125,10493.7900390625,13233.908203125,10961.037109375,9705.1396484375,11953.12890625,10978.0576171875,8868.0048828125,11010.6171875,9840.556640625,9088.4443359375,9775.5107421875,13936.8154296875,195,"potential bp",0.957473977610448]
[132.061422917393,1031.7519958496,0,0,0,1624.39685058593,1273.65612792968,1487.42395019531,1117.62182617187,9011.1962890625,8376.3642578125,8239.361328125,9975.287109375,9840.333984375,11255.5849609375,8958.4951171875,12171.1416015625,11766.666015625,9771.9453125,10146.4072265625,12090.1201171875,10424.3974609375,9422.857421875,9188.841796875,9132.9482421875,195,"bp|C13 isotope #1",0.972351721566226]
[281.027175478832,1031.3775024414,0,0,0,0,0,0,0,6313.03173828125,6393.1689453125,6321.3134765625,6708.1650390625,7516.16748046875,6144.81640625,5951.63232421875,8573.3759765625,7803.9892578125,6193.84033203125,8200.974609375,6475.53125,6586.89111328125,8065.158203125,6891.65087890625,7583.5087890625,195,"potential bp",0.968089096698211]
[405.138237194791,1031.89624786376,0,0,0,0,0,0,0,4797.06591796875,5708.21875,6804.78125,7033.849609375,7939.06103515625,6574.41259765625,4554.55126953125,7923.41845703125,8188.8154296875,7329.62451171875,7700.14111328125,6322.69287109375,7131.865234375,6419.26611328125,5939.52197265625,7410.26708984375,195,"potential bp",0.947794429940082]
[126.042835425003,1029.90318437056,688.990112304687,763.255432128906,0,1186.48107910156,1201.90173339843,955.931030273437,837.297729492187,2836.83959960937,3664.2001953125,4459.0615234375,3868.29614257812,3307.79370117187,4107.36572265625,4347.43505859375,2902.67700195312,3480.08618164062,3025.32568359375,3767.53002929687,2725.22192382812,3971.8212890625,4097.79931640625,2846.97338867187,3292.23754882812,195,"fragment?",0.926967453416704]
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[222.099955127133,874.025402832031,0,0,0,110135.5078125,89792.3359375,91444.84375,71021.625,46071.4765625,33421.44140625,37983.34375,29005.00390625,48191.91796875,45293.05859375,48964.1953125,90160.15625,46803.8359375,31537.576171875,75816.703125,61338.94921875,74851.46875,100307.34375,117325,45521.69921875,205,"plus h2o",0.977055681104396]
[295.124433943778,874.148999023437,0,0,0,9865.9775390625,7289.005859375,10360.591796875,3573.22241210937,12145.10546875,13758.4755859375,12868.23046875,14301.16796875,10261.0810546875,10947.7119140625,16620.14453125,24813.552734375,12057.65625,13292.103515625,18027.39453125,12262.220703125,22393.744140625,12499.84765625,27472.5625,16723.263671875,205,"potential bp",0.955829202920362]
[297.089341248419,664.350708007812,0,0,0,0,756.321411132812,0,0,139209.03125,206669.6875,218850.421875,250163.0625,228265.25,216640.515625,139213.625,150566.625,214255.875,97244.9609375,301721.28125,181322.8125,192159.953125,239951.609375,153696.453125,257552.296875,206,"bp",0.983733858324369,1]
[298.092672663015,666.480003356933,0,0,0,0,0,0,0,10979.6328125,17661.91015625,18554.619140625,20836.888671875,19431.33203125,18364.1484375,12930.9169921875,13165.3056640625,19156.5625,8635.8486328125,24744.556640625,15574.9951171875,16461.890625,22016.84375,11765.6552734375,21933.416015625,206,"bp|C13 isotope #1",0.97788020992439]
[299.084738535799,666.581623077392,0,0,0,0,0,0,0,4479.9306640625,5804.54736328125,8406.818359375,7433.31103515625,7081.1845703125,6531.638671875,4576.3154296875,4692.76904296875,5877.76806640625,3022.49682617187,10682.9013671875,5640.69970703125,5464.439453125,7738.31494140625,4126.19677734375,6935.77783203125,206,"halogen (F) exchange (hydroxy)",0.953011075547662]
[600.192569948975,665.24100112915,0,0,0,0,0,0,0,3449.5634765625,3774.40649414062,4411.01416015625,3279.51318359375,5230.88916015625,5149.84228515625,4642.11474609375,4923.29541015625,5547.52001953125,4333.78369140625,5780.943359375,5153.46630859375,4355.13330078125,3370.14233398437,3902.53466796875,3652.86010742187,206,"potential bp",0.944509638505384]
[135.054414174983,668.263578716077,520.723754882812,464.335998535156,457.339324951171,0,0,0,0,2606.42944335937,3080.6611328125,3348.02978515625,3888.75830078125,3735.8828125,4036.71557617187,3529.48046875,2859.78955078125,3908.22021484375,2059.66870117187,4834.2626953125,3194.3017578125,3607.30737304687,4451.19287109375,2711.63940429687,3588.14501953125,206,"fragment?",0.967109197500997]
[123.079662436198,691.912698496942,244297.328125,253725.296875,250530.125,290915.34375,264482.71875,254729.140625,253970.84375,246821.96875,255876.171875,265256.53125,294668.15625,262420.34375,259125.046875,278263.125,237042.3125,256068.859375,238750.765625,251391.984375,254586.734375,251133.03125,249128.390625,260751.34375,260516.90625,207,"bp",0.963188399181744,1]
[197.017736219567,965.547601318359,0,0,0,188762.625,188946.171875,177993.515625,176950.40625,236575.5625,204574.34375,210362.453125,193891.453125,151372.984375,140670.765625,257454.953125,292535.59375,152685.875,193787.046875,250556.703125,220798.90625,208669.171875,186594.515625,219348.09375,229286.203125,208,"bp",0.974109986513714,1]
[117.06750227921,961.335910034179,0,0,0,33246.5078125,31678.833984375,35701.95703125,23359.447265625,51935.26953125,53854.22265625,50921.9375,53683.74609375,58345.91015625,70079.1328125,68201.8984375,87216.03125,73680.046875,50600.66796875,82338.3125,60650.59375,62165.98828125,53225.296875,46639.93359375,83539.34375,208,"fragment?",0.972758653427347]
[195.110449546293,1425.46608568274,239666.015625,249392,270190.15625,261609.875,234984.953125,291075.03125,252468.125,175992.109375,151856.15625,121329.9453125,122851.0625,141873.28125,194494.3125,59332.39453125,50040.36328125,180065.578125,134898.5,76424.1796875,178987.046875,224657.125,38241,23922.798828125,29707.943359375,209,"bp",0.987983498961367,1]
[471.016958103513,476.090305494225,197034.1875,182375.734375,193246.578125,147343.671875,112988.2890625,106806.0859375,131340.6875,191264.171875,234329.40625,290646.03125,283640.78125,95866.3203125,83030.328125,113553.984375,68071.6328125,109129.4765625,89370.40625,95737.9765625,89134.7578125,109566.0390625,84055.359375,136587.359375,89185.75,210,"bp",0.967179182564997,1]
[473.013631225569,475.93130493164,59009.7265625,51497.0078125,55476.80859375,38679.89453125,33701.453125,30489.486328125,34874.98828125,74654.65625,74123.375,89417.1640625,94757.6953125,28389.296875,30755.9453125,38883.12109375,26273.298828125,31631.69140625,26651.666015625,26804.71875,26199.296875,37694.8515625,26063.083984375,43430.046875,27534.5,210,"halogen (F) exchange (hydroxy)",0.958916325082841]
[472.020629548207,476.056693699048,22462.029296875,21734.8984375,24771.283203125,17539.681640625,16242.0595703125,13640.7490234375,16644.140625,27644.453125,34116.63671875,44845.0859375,44863.390625,13942.796875,11694.427734375,20281.244140625,10196.48828125,18313.98828125,13966.1826171875,14377.685546875,15366.1640625,16915.876953125,13303.3427734375,20594.201171875,12377.84375,210,"bp|C13 isotope #1",0.94476888242287]
[474.017253416014,475.448913574218,8506.9150390625,7653.64208984375,7899.3837890625,6165.2197265625,5149.9482421875,5068.98486328125,5723.06396484375,12190.05078125,11679.1064453125,14352.65625,14273.9736328125,5119.62451171875,4556.953125,6763.37646484375,5476.91943359375,8353.458984375,4539.9453125,5323.1767578125,5407.35693359375,7340.400390625,4100.51953125,7273.552734375,4626.12060546875,210,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.923102461018051]
[167.057997466507,962.788397216796,0,0,0,281120.84375,231484.71875,183563.25,176866.359375,188794.734375,191393.515625,170618.390625,178388,283935.96875,136298.328125,75192.828125,12813.6826171875,159141.640625,184996.828125,174215.640625,154199.71875,103324.921875,288460.375,111484.609375,125414.765625,211,"bp",0.98942522908092,1]
[149.047488302374,963.265396118164,0,0,0,63033.91015625,50978.42578125,38807.515625,36297.9453125,44614.91796875,36642.89453125,35409.7578125,34054.80859375,65826.71875,30881.39453125,10696.494140625,3985.18627929687,32316.689453125,35579.1875,26853.255859375,34555.92578125,24988.119140625,61369.3671875,23092.666015625,26777.15234375,211,"minus h2o",0.988775613388595]
[167.057981623082,1027.91520996093,0,0,0,281120.84375,210171.21875,167938.71875,176866.359375,45946.36328125,47627.80078125,44129.7734375,38903.16015625,62995.4453125,44035.48046875,40081.13671875,68484.671875,45267.30859375,44990.50390625,68339.8046875,43509.07421875,32361.400390625,67371.921875,32640.728515625,38551.8203125,212,"bp",0.985965417053775,1]
[240.023401227758,1387.07501220703,0,0,0,159383.046875,150755.3125,158655.421875,145799.78125,147831.21875,164874.875,152577.265625,148617.78125,121322.875,139112.40625,279300.71875,220503.46875,178476.578125,213117.203125,171900.734375,182831.953125,155400.25,107322.9609375,158254.515625,229828.109375,213,"bp",0.987141030597404,1]
[262.005303431253,1385.61251220703,0,0,0,30716.38671875,26580.8046875,32900.625,24927.755859375,31359.4375,31589.216796875,28737.166015625,28507.619140625,24333.796875,23906.88671875,49010.15234375,33363.60546875,33221.98046875,43963.8359375,30553.974609375,34210.33984375,27557.974609375,20384.59765625,30011.478515625,43846.265625,213,"2M+Na",0.981470021724576]
[283.987305282836,1384.99751586914,0,0,0,26831.52734375,24371.287109375,25381.298828125,21709.27734375,24931.732421875,26662.576171875,23517.505859375,24603.291015625,18842.453125,17966.990234375,41797.8125,20971.556640625,26885.28125,38879.05078125,23843.91015625,33492.0859375,24171.744140625,17777.23046875,24298.13671875,33171.17578125,213,"potential bp",0.973336896624943]
[305.969239358522,1384.76652221679,0,0,0,17061.205078125,17053.748046875,19476.900390625,14903.6484375,17527.173828125,18708.298828125,17333.11328125,15749.33203125,13560.9453125,10793.2138671875,27067.291015625,14822.3505859375,18701.73828125,24390.91015625,15060.97265625,20793.5546875,17902.146484375,11643.40234375,17252.8125,23672.78515625,213,"potential bp",0.97868006215724]
[140.525058831136,1386.89750976562,0,0,0,13412.11328125,12444.587890625,11610.138671875,11326.7783203125,13117.896484375,13877.9189453125,13728.6142578125,12790.2275390625,9622.33203125,11993.3984375,21798.779296875,18231.64453125,14435.185546875,18308.576171875,13066.333984375,15690.591796875,11332.2919921875,10210.787109375,12516.1572265625,16091.6611328125,213,"fragment?",0.960376511491874]
[373.956714821698,1385.08350830078,0,0,0,13168.439453125,11119.1328125,15174.4130859375,9866.8974609375,13553.255859375,14777.51171875,12986.3291015625,15050.93359375,10465.4345703125,7792.96533203125,21638.849609375,10151.5947265625,16156.025390625,18775.62109375,13860.849609375,14878.48828125,11851.1806640625,8863.6376953125,12810.6787109375,18818.24609375,213,"potential bp",0.967622498460895]
[241.026821998634,1389.32399902343,0,0,0,8843.953125,7506.3828125,7329.88720703125,7392.490234375,6625.0283203125,7837.626953125,8077.8466796875,7205.65234375,5275.52734375,6406.626953125,12876.740234375,13564.25390625,7157.1591796875,9956.1220703125,11334.666015625,7776.40576171875,6781.17041015625,5325.10498046875,6948.87939453125,12074.98046875,213,"bp|C13 isotope #1",0.965212047339763]
[441.944315989985,1384.68601074218,0,0,0,7440.640625,5984.4931640625,7249.236328125,5210.31005859375,7219.72265625,6996.8955078125,8327.033203125,6247.86572265625,5831.41015625,3996.38159179687,10826.640625,4170.28857421875,7620.060546875,9953.0537109375,6645.79052734375,9720.3017578125,5823.68212890625,4312.8212890625,5819.408203125,8793.6611328125,213,"potential bp",0.954950440738582]
[161.038259803102,1389.72349853515,0,0,0,3542.48461914062,3008.48315429687,3540.1982421875,4128.8056640625,4338.1220703125,4336.1884765625,4706.443359375,5079.255859375,3991.7236328125,3958.98803710937,10014.9599609375,8426.35546875,4406.53857421875,6854.88134765625,5953.52685546875,4776.94189453125,3616.73657226562,2934.08129882812,5029.70166015625,6312.5849609375,213,"fragment?",0.898229471001093]
[577.918884218666,1384.38151245117,0,0,0,4607.0234375,3709.0732421875,4015.49975585937,3420.71020507812,5371.03759765625,4852.7919921875,5497.31494140625,4636.65478515625,3525.25805664062,2105.78735351562,7465.81982421875,4225.1083984375,4782.66650390625,6546.337890625,4436.55859375,4408.81982421875,3575.5654296875,2813.44067382812,4620.61083984375,5913.94775390625,213,"potential bp",0.947747721117665]
[120.011906886284,1387.04550170898,0,0,0,6824.056640625,5895.74169921875,5795.16015625,3802.25073242187,5382.900390625,4429.10693359375,4994.84765625,4754.30322265625,3865.62939453125,4005.05688476562,7090.6591796875,5407.94091796875,4978.17236328125,5869.77685546875,4338.71728515625,5933.529296875,4356.6025390625,2690.57080078125,4371.591796875,5720.84619140625,213,"multi-charged (2)",0.902536452508043]
[180.011681081594,1385.92949829101,0,0,0,4687.1689453125,4629.91064453125,4546.01318359375,4041.02612304687,3894.4775390625,3932.28491210937,3225.42138671875,3686.9345703125,2731.2080078125,3318.22119140625,4714.0009765625,2976.01708984375,3498.673828125,4287.49853515625,2699.4365234375,3886.89184570312,3943.70385742187,3021.203125,4112.798828125,4136.83984375,213,"fragment?",0.925953092447311]
[285.983092995426,1385.9855102539,0,0,0,2603.46337890625,2244.17626953125,2467.27001953125,2060.41748046875,2419.6376953125,2297.115234375,2682.10083007812,2052.8974609375,1978.18212890625,1549.84594726562,3318.4716796875,2252.80249023437,2180.29150390625,3349.0087890625,1987.6923828125,3043.267578125,2231.96484375,1267.45092773437,2337.1865234375,4333.31494140625,213,"potential bp|N15 isotope #2",0.892931555948945]
[219.084860464371,1386.4930114746,0,0,0,1552.33178710937,1641.96899414062,1782.34655761718,1573.82543945312,2361.2529296875,2503.38134765625,3121.77978515625,2453.95581054687,2491.2314453125,2365.54565429687,2534.29760742187,3269.00073242187,2783.74560546875,2889.24194335937,2574.193359375,2130.90649414062,2019.76672363281,2045.30944824218,1808.23889160156,3642.35595703125,213,"fragment?",0.873808744870816]
[93.037798817697,1155.2569527004,264532.125,276116.6875,277763.15625,268129.75,242109.84375,241710.8125,235400.78125,183884.203125,189262.46875,187300.71875,213572.765625,191630.171875,200200.015625,174116.546875,165743.203125,189033.765625,190461.328125,174709.15625,180121.953125,210732.15625,193591.953125,202329.578125,174320.546875,214,"bp",0.89419377398837,1]
[241.092263441987,427.698596191406,0,0,0,97611.4375,102423.734375,115172.890625,86284.1640625,248304.25,212385.609375,252885.25,275889.6875,135314.828125,99976.8515625,164769.140625,150072.96875,135857.15625,89263.7734375,161156.375,99060.1640625,109769.0078125,82945.90625,86823.9453125,143388.8125,215,"bp",0.989796088234168,1]
[116.047265123101,432.568346106487,1046.21350097656,823.78955078125,933.908264160156,23766.41015625,21897.982421875,22497.78125,17229.7734375,16892.34375,37690.9921875,38876.8125,41082.10546875,24447.91015625,21240.2109375,37129.21484375,32068.912109375,28343.046875,17921.79296875,27060.873046875,19938.880859375,15844.8720703125,21253.005859375,14172.5380859375,31342.13671875,215,"fragment?",0.931917079018774]
[269.184753632637,877.774420487253,0,0,0,3252.59399414062,3159.24536132812,3578.72827148437,0,91164.9921875,135876.546875,157974.78125,173590.84375,88673.3828125,74692.234375,273818.03125,264683.3125,82397.71875,117755.1953125,255652.046875,74797.703125,7787.96630859375,52851.640625,6121.5595703125,242638.09375,216,"bp",0.967285681425549,1]
[270.187940184572,881.720336914062,0,0,0,0,1407.77697753906,1285.85998535156,0,8144.73291015625,12531.505859375,13409.56640625,13247.3984375,9060.232421875,8021.07958984375,24160.291015625,23329.236328125,8375.0673828125,9907.8388671875,20311.572265625,7793.1044921875,5800.57421875,5812.13623046875,4894.33740234375,23307.060546875,216,"bp|C13 isotope #1",0.953875101351733]
[274.092349410042,880.842847551618,0,0,0,0,0,0,0,4177.86767578125,3340.087890625,3150.70434570312,2591.13305664062,3522.05493164062,3233.04028320312,5245.38671875,9832.392578125,4295.39111328125,3387.15869140625,6302.49951171875,2846.97900390625,0,1897.78796386718,0,6595.1767578125,216,"potential bp",0.899901545812096]
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[295.124441805429,882.227362381784,0,0,0,11120.2197265625,7289.005859375,10360.591796875,6683.74365234375,3467.00073242187,2272.87719726562,2230.22143554687,1849.86975097656,7209.22509765625,8045.2841796875,1999.71508789062,3239.939453125,8112.6484375,2536.32983398437,2880.22509765625,12262.220703125,22393.744140625,12499.84765625,27472.5625,0,226,"bp|C13 isotope #1",0.965925467793553]
[123.079616101381,896.30686884341,181807.953125,179138.25,182858.46875,220753.625,198907.03125,210842.671875,201749.65625,248513.15625,234062.734375,234475.0625,240431.703125,252990.75,245175.953125,163585.84375,157095.578125,251513.921875,242584.390625,196374.765625,230714.3125,211165.390625,230277.53125,207255.15625,178286.171875,227,"bp",0.970823915957819,1]
[121.91717307165,1301.31428455171,0,0,720.344848632812,15804.2509765625,15191.0302734375,16107.6416015625,13754.9716796875,135110.40625,167865.265625,176943.265625,177884.6875,226214.625,207970.421875,131594.90625,252291.03125,244172.421875,200593.703125,239646.578125,186112.96875,219364.203125,199535.875,143978.421875,214450.234375,228,"bp",0.98690371976361,1]
[257.891781997945,1299.78049926757,0,0,0,14217.8095703125,13747.39453125,16422.3125,12823.5380859375,106550.875,131159.59375,145355.734375,136569.546875,164132.734375,158454.546875,153313.921875,185699.765625,167433.875,149461.578125,176134.5,143546.40625,150292.984375,140673.015625,116792.1953125,164135.203125,228,"potential bp",0.983070211084924]
[189.904371978564,1298.82549438476,0,0,0,7539.39111328125,7484.7998046875,8421.1982421875,7456.2490234375,62907.52734375,78351.3984375,84442.8515625,83220.3515625,100622.0703125,101948.828125,87146.359375,117602.15625,114555.03125,94449.703125,111579.234375,88286.3828125,101694.0390625,91989.4296875,67663.2890625,98615.21875,228,"sodium-formate",0.978743813181567]
[325.879103766823,1301.11598510742,0,0,0,8209.78125,7886.87451171875,8911.271484375,7751.48828125,45187.734375,61023.56640625,62634.1328125,55901.375,75523,74144.609375,64018.97265625,78651.4140625,75924.4921875,62400.30859375,70658.84375,60095.41015625,68761.1640625,60723.91015625,46487.21875,70836.7109375,228,"potential bp",0.984126676232616]
[393.866623269604,1302.53900146484,0,0,0,7819.1689453125,8507.8212890625,7815.6171875,7505.65087890625,40068.78125,52359.06640625,53548.00390625,53255.96484375,65057.39453125,58021.61328125,57451.38671875,66455.203125,63560.83984375,54938.03515625,60430.9296875,50581.9375,56972.86328125,50859.234375,41853.76171875,64084.07421875,228,"potential bp",0.983404576513685]
[461.854083444601,1303.62549438476,0,0,0,6682.36474609375,5300.82568359375,5577.486328125,5999.517578125,33801.13671875,34410.3203125,38987.40625,40602.4921875,43828.609375,41961.85546875,46517.2890625,51771.37890625,41104.85546875,40703.8046875,44904.203125,37797.12890625,40958.48046875,36279.0390625,32338.6015625,46094.234375,228,"potential bp",0.979638955040313]
[529.841590567171,1305.17700805664,0,0,0,5427.43017578125,5348.3623046875,4658.7548828125,4463.6513671875,26063.619140625,27803.9375,30743.7421875,32927.6875,35613.01953125,31699.927734375,38071.3125,41194.01171875,34139.046875,34334.8984375,39452.75390625,31590.796875,32489.666015625,31386.095703125,25632.19140625,36491.1796875,228,"potential bp",0.98834314196547]
[123.915287167674,1298.89549560546,0,0,0,1813.57006835937,1953.111328125,2152.9609375,1637.3525390625,16597.662109375,20338.439453125,19350.453125,20485.51953125,29531.0859375,25932.18359375,14947.724609375,36259.9765625,29440.533203125,28055.203125,32747.578125,21885.560546875,27825.42578125,26639.7265625,16784.880859375,27343.765625,228,"potential bp",0.978626208515327]
[341.853100842078,1297.00110541449,0,0,0,0,526.93603515625,862.59228515625,0,9399.50390625,11843.6474609375,11770.361328125,13466.5947265625,18832.671875,17473.64453125,14095.150390625,8767.638671875,22350.041015625,14664.015625,18957.962890625,14087.3603515625,20340.470703125,18098.0234375,11414.083984375,6375.8125,228,"potential bp",0.965237254029996]
[477.828150873864,1297.59332953559,0,0,0,1059.74328613281,0,0,701.836547851562,8862.3583984375,14068.96484375,14257.2509765625,14653.2236328125,19378.232421875,17333.130859375,13973.095703125,20308.634765625,20412.333984375,13581.0751953125,17366.56640625,13591.130859375,15028.5009765625,15028.9765625,10447.7978515625,18276.73046875,228,"potential bp",0.961743965221659]
[259.889829909949,1299.8600036621,0,0,0,1835.00500488281,2923.07104492187,2351.33081054687,1978.53527832031,12602.421875,15983.5908203125,14585.212890625,15507.7021484375,18404.484375,17743.994140625,14970.6640625,18783.8359375,18678.48046875,15294.310546875,19292.064453125,14782.4541015625,17305.068359375,13845.6474609375,11186.85546875,17273.685546875,228,"potential bp|S34 isotope #1",0.978660482415868]
[545.815528147107,1296.98810577392,0,0,0,0,0,0,0,8752.90625,11974.8935546875,13641.0634765625,11475.828125,15804.9736328125,16255.900390625,10097.1435546875,18561.3203125,14763.55859375,12215.9404296875,15824.8896484375,12269.4404296875,12904.4833984375,10759.6630859375,9638.1220703125,16875.98046875,228,"potential bp",0.966852792129271]
[613.80241172291,1298.83412080652,0,0,0,0,860.667297363281,0,0,7499.93505859375,9407.4814453125,10895.6318359375,11177.4326171875,11720.2451171875,12931.3720703125,13158,14544.1240234375,12965.779296875,11701.7587890625,14770.3662109375,10017.85546875,10243.318359375,10825.109375,8001.24560546875,13328.2392578125,228,"potential bp",0.944813585148665]
[681.789016077373,1298.08436584472,0,0,0,0,0,0,0,6722.58837890625,8962.4501953125,7551.9443359375,9105.2001953125,9557.6083984375,11318.6513671875,10771.6611328125,14673.87109375,11776.41796875,10323.7744140625,11107.1376953125,8233.4404296875,9343.177734375,7777.10986328125,7556.18017578125,11131.322265625,228,"potential bp",0.965039989876208]
[191.902466380555,1299.12949829101,0,0,0,1319.13195800781,1096.38586425781,1265.52673339843,1049.19250488281,6486.57275390625,8714.4111328125,9322.498046875,8845.1806640625,12003.55078125,11103.673828125,9199.4140625,7844.25927734375,11953.013671875,9296.9013671875,11629.1083984375,10569.19921875,9902.6689453125,9408.3798828125,6885.900390625,10230.6396484375,228,"potential bp",0.969437001395415]
[749.775710924021,1301.29499816894,0,0,0,0,0,0,0,5444.2734375,6241.34912109375,7281.2490234375,8488.376953125,7859.6416015625,8182.4423828125,10399.783203125,11014.5869140625,7262.04736328125,8128.90283203125,9370.630859375,7360.703125,9018.486328125,6183.1005859375,5422.72998046875,6661.6337890625,228,"potential bp",0.955283623330559]
[188.044718077687,1305.70998747452,906.130615234375,784.136596679687,993.79443359375,3921.32055664062,3906.19409179687,4249.08740234375,4514.78271484375,6633.5341796875,6473.68896484375,6907.27392578125,7126.9599609375,8307.91015625,7794.08056640625,6340.53759765625,6299.40478515625,10456.54296875,7230.4375,8445.24609375,7040.74755859375,7897.69921875,7005.3662109375,6080.83056640625,8248.3974609375,228,"potential bp",0.964400068654607]
[327.877090882644,1305.30599975585,0,0,0,1639.07470703125,897.409057617187,1200.59765625,1091.65014648437,5039.36865234375,5832.95556640625,6149.03466796875,3535.39770507812,8501.4501953125,7694.81787109375,7142.181640625,8454.615234375,8065.080078125,7299.64697265625,8463.0244140625,6946.57763671875,7243.61181640625,6593.99267578125,5537.89697265625,9858.6259765625,228,"potential bp|S34 isotope #1",0.969215209935512]
[327.877090553501,1297.46375274658,0,0,0,0,0,0,0,5481.7001953125,5806.33935546875,7030.05078125,7143.66943359375,8501.4501953125,7694.81787109375,7142.181640625,7801.4091796875,8065.080078125,7299.64697265625,8463.0244140625,6946.57763671875,7059.2041015625,6593.99267578125,5434.73193359375,9858.6259765625,228,"potential bp|S34 isotope #1",0.943476084627841]
[395.864270067403,1303.28238351004,0,0,728.149719238281,972.57568359375,978.872863769531,1096.54174804687,1243.22265625,5760.8046875,6303.93896484375,5538.63720703125,6893.57177734375,6974.78466796875,6910.09814453125,7557.328125,6823.564453125,7083.81396484375,7298.71044921875,7662.0244140625,6210.81103515625,5805.42822265625,6050.27490234375,5043.9169921875,7498.35009765625,228,"potential bp|N15 isotope #2",0.958492284300991]
[235.900894662473,1297.93899536132,0,0,0,3544.810546875,2759.98803710937,2422.9765625,2808.34155273437,5148.9921875,5593.36865234375,4973.2861328125,5466.609375,5738.85205078125,6343.58544921875,5526.70849609375,5271.5380859375,6424.02783203125,5853.77099609375,5778.11572265625,5734.63818359375,6351.46240234375,7057.4892578125,6104.185546875,4508.3916015625,228,"potential bp",0.959637505918134]
[463.85171235165,1302.92665608723,0,0,0,0,895.832275390625,0,1111.03063964843,4351.95947265625,4312.37109375,4824.19140625,5718.6220703125,4954.45166015625,5003.4814453125,6070.27001953125,5923.53076171875,6001.75341796875,5166.29736328125,5332.56884765625,4703.0654296875,4775.42626953125,4571.72021484375,3833.1884765625,5776.86962890625,228,"potential bp|N15 isotope #2",0.953179945777015]
[247.874235904006,1297.23498535156,0,0,0,0,0,0,0,2889.38891601562,3113.48486328125,2689.16650390625,1026.08227539062,2491.04077148437,3015.580078125,3170.7568359375,5776.1279296875,2436.65356445312,3224.0849609375,3598.4990234375,2263.9150390625,1581.00817871093,2384.171875,1618.884765625,3785.87280273437,228,"potential bp",0.925711898940909]
[254.127958349018,1304.98200073242,0,0,0,2123.46899414062,1852.19372558593,1562.01623535156,1561.37841796875,4103.08837890625,5162.6767578125,3819.17309570312,4990.69921875,3968.294921875,4010.400390625,4133.3876953125,4509.3984375,4604.73388671875,4675.60546875,4589.92333984375,3437.74829101562,3624.54663085937,3805.38525390625,3425.697265625,4994.43505859375,228,"potential bp",0.96554467639949]
[105.940734250733,1306.87736430921,0,0,0,0,1149.34484863281,1178.515625,1109.03161621093,3031.12084960937,3070.67700195312,3077.53979492187,3659.103515625,3618.53198242187,5127.55078125,3281.3037109375,3331.6533203125,3565.20727539062,3274.97534179687,4656.30810546875,4010.78955078125,3613.32348632812,3360.97119140625,2815.64965820312,3858.51245117187,228,"fragment?",0.884965220626796]
[765.749810974124,1296.98623657226,0,0,0,0,0,0,0,2089.19018554687,2273.65576171875,2744.70166015625,2584.45336914062,3909.77416992187,4322.4169921875,3798.82421875,4991.23828125,4009.47802734375,3314.42846679687,4472.25732421875,2894.11279296875,3414.2119140625,2572.1796875,2167.85571289062,5009.95166015625,228,"potential bp",0.894090250552494]
[479.825656577038,1295.71124267578,0,0,0,0,0,0,0,2666.34033203125,2786.47216796875,2954.33813476562,3160.79516601562,3907.8369140625,3035.83544921875,3324.82055664062,4198.4638671875,4275.84375,2587.44409179687,4041.4658203125,2957.03979492187,3223.72143554687,2751.5185546875,2640.8837890625,3670.2119140625,228,"potential bp|N15 isotope #2",0.912370659478465]
[258.895041962948,1296.01249694824,0,0,0,0,0,0,0,3374.6064453125,3163.45458984375,3185.07104492187,3927.4736328125,3941.482421875,3678.33154296875,3700.62426757812,4206.44384765625,3876.3095703125,3282.56689453125,3885.89428710937,3347.65405273437,3517.86962890625,3366.4951171875,2744.6767578125,4185.423828125,228,"potential bp|C13 isotope #1",0.951733220908712]
[394.870091951558,1301.2643661499,0,0,0,0,0,0,0,2550.9267578125,2771.6533203125,2639.376953125,3056.81469726562,3347.39697265625,3662.2919921875,3271.53247070312,3559.2685546875,3316.41137695312,2709.673828125,2925.14331054687,3751.68359375,3365.48291015625,2501.2568359375,2602.25903320312,3121.99829101562,228,"potential bp|C13 isotope #1",0.898809853508409]
[106.946534960615,1307.25448608398,0,0,0,1144.70153808593,1222.58508300781,1309.89196777343,839.732971191406,3495.3427734375,3364.05102539062,2668.03442382812,3041.85327148437,3213,2958.4853515625,3294.70825195312,3730.76782226562,2980.7314453125,3175.0908203125,3636.55493164062,3363.39599609375,2862.17138671875,2944.20288085937,3320.44580078125,3163.89428710937,228,"fragment?",0.954615691077265]
[200.081047355063,1299.17199707031,0,0,0,1737.80151367187,2150.53979492187,1833.80676269531,1882.11315917968,2583.87329101562,2718.95922851562,3221.859375,2667.111328125,3270.44506835937,3117.21069335937,2182.64477539062,2765.3134765625,3210.42431640625,3076.1884765625,3423.68212890625,2433.8896484375,3633.5849609375,3024.54077148437,2536.05444335937,2903.94555664062,228,"potential bp",0.921774525350237]
[547.81308378471,1296.50936889648,0,0,0,0,0,0,0,1988.54418945312,2690.42504882812,2348.3671875,2483.52270507812,3473.93725585937,2809.96362304687,2401.58447265625,3532.47827148437,2999.66333007812,2168.38818359375,3176.55517578125,3229.7265625,2813.95190429687,2357.47924804687,2418.5009765625,3059.2197265625,228,"potential bp|N15 isotope #2",0.880763948070474]
[833.736346155245,1298.36623382568,0,0,0,0,0,0,0,1519.43115234375,2114.79541015625,2071.93115234375,2346.009765625,3191.62036132812,2077.22875976562,2802.4482421875,2397.88403320312,2605.14208984375,1895.92993164062,3228.99267578125,1935.96691894531,2347.3134765625,1990.94311523437,1336.49938964843,2695.81372070312,228,"potential bp",0.890627822356044]
[802.22086361137,1408.88848876953,0,0,0,195769.671875,216282.75,214649.859375,204586.515625,226750.140625,247781.09375,202076.109375,223933.21875,225318.015625,177851.3125,237757.203125,236972.96875,211879.21875,239100.953125,224819.34375,196351.578125,206015.609375,180985.109375,199793.953125,230767.984375,229,"bp",0.975291492176951,1]
[672.182406120621,1412.86798706054,0,0,0,84144.3125,79619.03125,94467.328125,93374.125,93641.625,74259.5546875,82140.8046875,77591.03125,81451,54992.84375,77462.8984375,75857.7265625,74984.25,85763.21875,83208.484375,80705.7890625,76888.4765625,71773.9453125,82240.109375,97241.9921875,229,"fragment?",0.966979636235487]
[803.22326825274,1408.25247802734,0,0,0,51389.82421875,54072.89453125,64959.8515625,39411.25390625,75818.4921875,69624.3515625,65293.0078125,67122.7421875,70738.046875,51689.29296875,87719.0859375,78227.9921875,71210.0546875,65694.9921875,62029.8125,68319.5390625,64920.6796875,49843.2578125,47750.49609375,65474.82421875,229,"bp|C13 isotope #1",0.937207367012855]
[1062.29842600355,1413.07650756835,0,0,0,49242.921875,56956.36328125,58039.3515625,71086.46875,59063.01953125,62417.32421875,60703.3828125,72524.640625,54699.58203125,42612.359375,57069.3046875,70078.640625,49060.61328125,63563.08203125,57880.67578125,53503.37890625,59920.06640625,45807.8046875,50883.73828125,51344.71875,229,"potential bp",0.938201962758663]
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[123.015474137594,997.382601928711,0,0,0,6480.99365234375,1864.90625,3315.85986328125,2836.12548828125,5843.8525390625,5184.6796875,4238.1005859375,4190.32958984375,3591.65209960937,3040.22412109375,2903.48266601562,3179.21557617187,2580.923828125,3686.8564453125,2622.88061523437,2857.0234375,3127.08325195312,4636.53173828125,3151.37768554687,2652.58862304687,290,"halogen (F) exchange (hydroxy)",0.890686629262185]
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[196.120909607119,401.469898986816,0,0,0,18346.515625,15691.23828125,14921.236328125,11665.1220703125,34044.96875,31275.537109375,30232.193359375,32182.64453125,26172.962890625,24081.06640625,42021.51953125,37599.34375,25761.763671875,27378.181640625,32107.224609375,32038.619140625,21942.43359375,31028.216796875,26592.205078125,34097.67578125,293,"potential bp",0.97589382235074]
[228.110640898534,397.604899597167,0,0,0,12112.982421875,9120.17578125,6896.82470703125,6855.52587890625,19148.107421875,19747.912109375,16077.984375,15799.1240234375,15068.6796875,12827.9873046875,25814.771484375,23263.07421875,15174.5703125,18661.23828125,18519.625,15188.0458984375,10794.111328125,13837.3935546875,14514.884765625,11933.4228515625,293,"potential bp",0.959365407676343]
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[258.083930267761,1217.17651367187,0,0,0,4529.6767578125,2279.99243164062,2388.81665039062,2209.23510742187,6785.37646484375,7882.7265625,7646.1484375,7400.25537109375,6334.98095703125,6642.443359375,10242.9921875,10636.58984375,8237.2529296875,8078.47412109375,9020.544921875,6829.54541015625,5914.9248046875,5594.044921875,5054.41015625,8764.8828125,302,"potential bp",0.94433456651405]
[176.525980568738,1214.15799560546,0,0,0,756.623168945312,941.448486328125,702.492553710937,874.447814941406,6558.0810546875,3470.09301757812,4522.1435546875,5468.47900390625,7503.61669921875,3554.64965820312,4342.84521484375,5006.24853515625,5740.44970703125,4416.04345703125,6845.79150390625,3637.4501953125,4851.04296875,6073.0078125,4153.025390625,5111.93994140625,302,"potential bp",0.868786807211983]
[108.514272168526,2212.05869989809,82914.828125,69500.7734375,103761.3125,105076.671875,107144.5078125,87171.7421875,74549.484375,82751.8984375,70826.0546875,85756.4140625,78145.2734375,71997.453125,124127.3828125,74939.4765625,64345.56640625,61546.14453125,64600.859375,67029.78125,52199.171875,75758.4921875,60451.73046875,56174.39453125,67279.453125,303,"bp",0.968051190950744,1]
[160.084469312265,1124.41520889945,683.7294921875,636.927795410156,659.897888183593,25538.62109375,21429.349609375,25634.02734375,20271.677734375,33968.83203125,44202.78515625,45478.25,52321.14453125,30742.90234375,27974.931640625,85790.9453125,123264.484375,29642.84375,31305.97265625,88888.78125,35836.73046875,25868.28125,30379.87890625,26527.28125,63983.28125,304,"bp",0.975446189702243,1]
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[228.110578920937,1127.78049316406,0,0,0,19359.658203125,17507.703125,20006.46875,12716.607421875,31300.390625,36728.8125,42552.17578125,40907.16796875,28230.0078125,25811.724609375,51438.25390625,63350.6953125,27830.029296875,33271.51171875,19189.216796875,26315.69140625,21776.298828125,29609.130859375,19387.8828125,53266.60546875,304,"potential bp",0.967159059755283]
[241.069376034459,1127.62399902343,0,0,0,2564.67163085937,3636.93408203125,3006.99438476562,2357.17822265625,3719.14208984375,4457.1259765625,5414.99072265625,5168.8603515625,4355.54931640625,4320.970703125,6870.43212890625,8972.623046875,4276.0830078125,5451.66357421875,5279.5087890625,2929.73828125,3746.90454101562,3448.3271484375,3233.263671875,5031.26953125,304,"potential bp",0.881538709511931]
[269.104794019707,761.017797851562,0,0,0,7237.75341796875,8546.294921875,6229.046875,5222.50830078125,53003.8046875,66185.4921875,72645.453125,62192.4140625,92418.890625,105046.359375,122836.765625,89359.21875,107275.2421875,76746.03125,85611.484375,83352.515625,81641.3359375,71978.015625,68180.3515625,107332.15625,305,"bp",0.973805703285818,1]
[270.107939457058,761.24536410245,545.323608398437,0,524.883483886718,1622.91491699218,1942.46801757812,1549.68566894531,1219.25329589843,7360.61962890625,8273.5185546875,9402.6025390625,8106.53125,11871.1201171875,12761.8935546875,15620.5380859375,11650.2373046875,13354.5888671875,8866.0791015625,11487.818359375,10182.7451171875,9285.037109375,9509.767578125,8405.2060546875,12501.201171875,305,"bp|C13 isotope #1",0.969249486617488]
[769.559246664106,352.607531738281,0,0,0,0,0,0,0,58072.77734375,46894.33203125,45743.0625,0,29775.1875,24284.2578125,26698.650390625,32136.125,27791.638671875,27934.2734375,34092.5625,122720.546875,32094.943359375,32087.48828125,30276.029296875,34161.59375,306,"bp",0.932995118412624,1]
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[217.105823751025,1268.01350097656,0,0,0,15458.9130859375,14711.330078125,13042.4384765625,10747.05859375,24216.859375,30499.337890625,31892.419921875,33675.0625,29484.2265625,26008.390625,46649.015625,63440.6328125,28923.8203125,32564.951171875,44121.25,23783.47265625,16592.193359375,21633.412109375,15536.244140625,41956.6953125,307,"fragment?",0.981731325826626]
[275.111329769462,1275.46850585937,0,0,0,14054.896484375,10047.0029296875,8706.0615234375,7114.880859375,29355.408203125,30035.5234375,30297.44921875,29822.263671875,25065.341796875,24254.640625,34043.515625,46856.53515625,25426.064453125,32200.451171875,31523.42578125,22786.02734375,19020.109375,17696.11328125,16343.3212890625,35386.0546875,307,"2M+ACN+H",0.983633399429718]
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[322.653719899869,1276.99201049804,0,0,0,3517.93383789062,3003.19458007812,3107.78002929687,2249.26586914062,5588.5126953125,6771.8154296875,6335.37841796875,6933.27587890625,6340.837890625,5597.70556640625,6739.67578125,10115.8671875,5770.4130859375,6447.376953125,8680.05078125,6443.34130859375,4754.79638671875,5029.123046875,4093.07373046875,5700.10546875,307,"potential bp",0.962823252842098]
[187.107915396601,1276.56400146484,0,0,0,2419.77563476562,1959.20715332031,1697.27490234375,1592.12915039062,3947.89135742187,3354.15087890625,3741.39672851562,4292.50830078125,3035.3564453125,4121.5791015625,5558.8857421875,9585.44140625,3979.18139648437,4010.46313476562,4495.53857421875,3791.58715820312,2379.91040039062,3180.59008789062,2362.67602539062,5116.80810546875,307,"fragment?",0.94941664364735]
[258.993487869439,1272.24132486979,0,0,0,0,0,0,0,4126.99462890625,4087.900390625,2256.6806640625,0,3991.02734375,5780.056640625,5997.044921875,9034.7412109375,3827.01831054687,5700.2802734375,4673.83740234375,4172.974609375,3284.59033203125,4682.82666015625,3199.70874023437,5124.5517578125,307,"potential bp",0.953231998864166]
[235.088005029692,1272.74849243164,0,0,0,2530.61376953125,1553.82861328125,1799.01379394531,1352.30590820312,3718.6044921875,5048.7587890625,4807.69189453125,4600.869140625,3337.37719726562,4436.31201171875,5975.4228515625,7501.0029296875,4039.0263671875,4601.70556640625,5341.83642578125,3393.54736328125,3153.79272460937,3449.99047851562,3150.68505859375,5535.00146484375,307,"bp|C13 isotope #1",0.970501347551237]
[284.159186051608,1272.84248657226,0,0,0,1280.59704589843,1227.61364746093,1333.53332519531,1035.41259765625,2763.86328125,3827.31127929687,3439.65625,3322.490234375,2999.06201171875,2694.14331054687,6439.64404296875,7040.2724609375,2796.74365234375,3058.43994140625,4667.70166015625,2666.29516601562,2091.234375,2351.607421875,1733.82299804687,4751.62646484375,307,"potential bp",0.923676315141359]
[217.116935521698,1273.58186340332,0,0,0,0,0,0,0,2553.22143554687,3635.62524414062,2805.23510742187,2645.8369140625,1786.44030761718,3359.00366210937,5242.31640625,3667.609375,4736.279296875,5369.38623046875,2456.26440429687,3263.16259765625,2554.16015625,1244.66052246093,2286.35766601562,5032.76513671875,307,"fragment?",0.941642021702769]
[265.116958799749,1276.31400756835,0,0,0,891.610961914062,1006.728515625,1091.8154296875,659.561584472656,2519.93237304687,2705.11840820312,3019.9716796875,2816.70581054687,2226.93774414062,2690.90966796875,3855.21142578125,5261.04150390625,2479.01123046875,2718.51123046875,3412.21166992187,2354.57202148437,2011.00756835937,2178.23291015625,1771.30786132812,3826.76708984375,307,"potential bp",0.940950129279136]
[256.066587577074,1274.78599243164,0,0,0,1367.71337890625,1090.44763183593,1107.01086425781,858.706848144531,2601.78125,3294.98510742187,3240.45629882812,2449.60913085937,1919.07043457031,3065.29736328125,3405.859375,4456.05029296875,2499.65087890625,2564.16918945312,3121.3447265625,2516.6337890625,1677.76220703125,2001.2294921875,1601.09057617187,3552.59326171875,307,"2M+Na",0.933136723293233]
[282.624312224304,1278.58524362664,0,0,0,1150.16625976562,957.680541992187,1686.57141113281,0,3432.72485351562,3039.77514648437,3357.1533203125,2461.80102539062,2030.41833496093,2974.97485351562,2726.11352539062,3552.26928710937,2387.76171875,4385.96728515625,3878.8046875,2296.2646484375,2169.31103515625,2184.35107421875,1897.28466796875,2247.9306640625,307,"potential bp",0.926542160656761]
[276.114535629503,1274.18749389648,0,0,0,1650.78674316406,1037.42041015625,1013.4771118164,868.472839355468,2723.71435546875,2734.58764648437,2711.640625,3162.87329101562,2075.798828125,2156.38037109375,2896.5751953125,4073.203125,2310.62475585937,3180.67407226562,2722.32495117187,2271.06372070312,2262.6416015625,2061.88256835937,1702.17333984375,3559.87255859375,307,"2M+ACN+H|C13 isotope #1",0.936035967097367]
[371.180174154452,1270.67526726973,0,0,0,0,1020.37744140625,1185.66772460937,880.463500976562,2344.07373046875,2689.90698242187,3263.3544921875,2767.40502929687,2053.509765625,2211.41528320312,2856.33911132812,4013.16430664062,2310.01220703125,2363.83642578125,3472.9599609375,1759.79736328125,1920.86462402343,2213.03173828125,1502.69018554687,2887.75146484375,307,"potential bp",0.916286952046856]
[363.127453889602,1271.82399902343,0,0,0,1497.80200195312,1793.88745117187,1817.34912109375,1329.21594238281,1892.74536132812,2357.66577148437,2228.91015625,2617.92138671875,2502.0341796875,1886.66552734375,2560.01782226562,3224.79956054687,2033.13500976562,1854.88195800781,2908.42065429687,1550.67443847656,1188.52197265625,2169.75122070312,1106.10961914062,2321.18896484375,307,"potential bp",0.850728804851387]
[81.529791512756,2509.77740743885,118741.765625,109863.4609375,108105.4140625,110165.1953125,102655.890625,104926.625,108926.578125,102428.2578125,109902.953125,102968.953125,113977.71875,108634.1875,110136.90625,113058.640625,117078.9765625,101109.9453125,118636.3046875,112503.8359375,104235.390625,104370.546875,97244.09375,105059.6875,107407.921875,308,"bp",0.845318500124637,1]
[242.126242815594,398.977299499511,0,0,0,17771.208984375,11309.9052734375,10599.7265625,7254.1357421875,33413.7109375,30297.919921875,24900.16796875,25488.95703125,20705.0234375,27892.2890625,44718.00390625,35700.49609375,22904.380859375,25387.9609375,116006.765625,85617.0703125,38807.75390625,40624.50390625,56863.9453125,96648.703125,309,"bp",0.977155190587058,1]
[83.9524266205529,2484.84085215692,104381.5234375,100251.8671875,103684.4453125,107110.484375,94304.234375,106084.5546875,100014.015625,106311.8125,96020.734375,97994.3515625,115754.6953125,102436.625,102673.421875,86472.375,93727.21875,91152.375,99377.296875,98122.640625,92867.09375,97010.828125,104707.5625,101227,94478.4609375,310,"bp",0.891063544371044,1]
[139.060718967616,969.250399780273,0,0,0,20953.6796875,28153.353515625,23601.056640625,21101.20703125,17030.44140625,42425.5546875,49349.19921875,55551.42578125,42295.83984375,23228.779296875,79888.515625,115686.234375,43993.2421875,34294.02734375,60973.484375,9372.0986328125,8789.2451171875,5503.8779296875,2795.75732421875,69401.8828125,311,"bp",0.982153451921596,1]
[250.098265464333,964.182604980468,0,0,0,7172.6240234375,6057.4443359375,5751.76806640625,5303.5302734375,7858.67822265625,11743.9091796875,11654.9111328125,14939.845703125,9184.453125,11867.5810546875,26462.4375,19831.935546875,9264.40234375,10118.1796875,35965.16796875,9686.8466796875,6714.33447265625,7528.919921875,6123.37255859375,33367.62109375,311,"potential bp",0.947225600292165]
[780.543101071798,529.610881805419,0,0,0,0,0,0,0,51734.05078125,33122.65234375,41534.1953125,91440.921875,19236.77734375,115365.4140625,19035.697265625,17093.82421875,16526.876953125,19711.560546875,14159.1689453125,20679.453125,16953.646484375,100020.25,37173.0390625,15412.623046875,312,"bp",0.938529019537393,1]
[136.073350692894,592.125130031419,14657.708984375,52385.53515625,63924.80859375,79852.9765625,15930.1884765625,38934.4453125,43833.7421875,111699.296875,103649.453125,111486.1015625,115005.21875,23577.294921875,65746.40625,49498.51171875,42885.72265625,59205.4140625,60042.28515625,28336.951171875,60010.66015625,58343.5078125,26174.65234375,58280.6796875,53846.4609375,313,"bp",0.985510212476734,1]
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[148.945375103229,2205.18432617187,20923.85546875,19823.296875,23694.39453125,26150.892578125,22665.291015625,22960.337890625,22405.732421875,20277.138671875,19991.181640625,20862.84375,21376.240234375,19634.68359375,22839.40234375,20793.15625,19639.69921875,22694.447265625,19819.705078125,23878.7421875,17100.517578125,21855.126953125,19750.650390625,19044.52734375,22777.4765625,314,"2M+ACN+H",0.912496728210245]
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[463.365740178448,303.234820279208,0,4877.7265625,4141.21728515625,5687.1396484375,661.292602539062,1845.5947265625,7644.1572265625,2809.57666015625,2732.40209960937,3798.92993164062,3928.861328125,3767.03662109375,6780.70654296875,5716.70703125,23531.810546875,10094.7724609375,16397.2890625,5153.57373046875,4796.2548828125,3456.69873046875,14690.8046875,3384.96166992187,7861.81591796875,318,"natural alkane chains",0.946981392601898]
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[279.082725346967,621.558001708984,0,0,0,10080.4453125,4788.06982421875,5281.388671875,4449.47998046875,23464.736328125,24323.837890625,24586.90625,26221.796875,17911.431640625,15165.8623046875,33322.6640625,23158.41796875,20814.298828125,22650.482421875,21373.193359375,19966.736328125,14233.609375,15442.0166015625,14813.1533203125,25853.271484375,319,"2M+Na",0.975387565509726]
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[393.139481932803,622.047003173828,0,0,0,3153.07421875,1853.39453125,1786.20581054687,1331.10876464843,13131.1650390625,10560.833984375,11974.484375,12371.0322265625,8124.8798828125,14639.646484375,15036.0234375,15853.0205078125,8816.0087890625,9115.19921875,12566.2861328125,11824.31640625,6610.5537109375,10237.7919921875,5695.5322265625,15787.3701171875,319,"potential bp",0.967223708602038]
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[258.104029080102,622.808096313476,0,0,0,2946.83422851562,2183.32592773437,2128.10766601562,1830.52917480468,6435.875,7634.23828125,6444.2900390625,7187.1044921875,6545.4375,6472.376953125,9528.0576171875,7900.15087890625,6937.2451171875,7787.55029296875,7626.28125,6686.8662109375,5761.41162109375,5105.8232421875,5236.58740234375,8828.6572265625,319,"bp|C13 isotope #1",0.966890555068581]
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[273.03491174187,1374.18000030517,0,0,0,0,0,0,0,15546.7890625,14207.56640625,17026.048828125,14462.455078125,21643.951171875,16017.0849609375,15659.7314453125,21591.6015625,20429.45703125,17761.384765625,21057.560546875,18367.81640625,17243.1640625,20725.34765625,14537.4892578125,13827.404296875,320,"sodium-formate",0.977125876894951]
[363.004212194164,1372.91062927246,0,0,0,0,0,0,0,9759.4189453125,8928.5595703125,8640.958984375,9571.6689453125,14530.837890625,9136.796875,8141.00927734375,14243.412109375,12616.2138671875,12502.6171875,11523.1630859375,10996.2197265625,10762.7861328125,13389.4853515625,10171.16015625,8014.1787109375,320,"potential bp",0.967897910047102]
[227.029370478356,1373.00814056396,0,0,0,0,0,0,0,8816.4296875,8593.4091796875,8868.376953125,7033.92822265625,13391.8935546875,8634.826171875,8404.8544921875,11413.1748046875,10906.27734375,11153.6865234375,11987.294921875,10988.580078125,9585.90234375,12026.7568359375,9226.869140625,8158.158203125,320,"2M+Na",0.968305671433879]
[430.992008554606,1373.10688781738,0,0,0,0,0,0,0,7392.18115234375,8037.81494140625,6148.755859375,5449.38623046875,11015.8134765625,7082.6318359375,8203.0478515625,10427.0986328125,9317.0888671875,8959.69140625,11099.37890625,9183.76171875,8481.845703125,9993.234375,7386.5673828125,7263.38427734375,320,"potential bp",0.953372323683617]
[498.979386675066,1372.03625488281,0,0,0,0,0,0,0,5641.0107421875,4729.37158203125,5083.77783203125,4589.4814453125,8006.2041015625,5562.11474609375,5689.703125,9015.701171875,6969.54931640625,6537.29541015625,6769.72412109375,7121.07275390625,5710.7470703125,8011.7001953125,5612.078125,4804.24072265625,320,"potential bp",0.931073646944305]
[192.074262520003,1375.39435610563,1278.71740722656,1017.03356933593,844.816040039062,2751.697265625,2183.87036132812,2436.6142578125,2093.76879882812,3918.5830078125,4364.07666015625,4200.89306640625,4078.61547851562,4626.54638671875,3542.75634765625,5559.32373046875,6502.70703125,5025.83837890625,4272.46875,5017.0498046875,3465.609375,3383.7783203125,3508.49291992187,3186.21508789062,5566.19091796875,320,"fragment?",0.900483719184747]
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[634.953926465577,1373.10500335693,0,0,0,0,0,0,0,3015.28686523437,2697.37182617187,2297.38647460937,1799.39892578125,5500.46142578125,2287.1337890625,2813.39086914062,4651.8798828125,3599.20874023437,4066.8505859375,3764.05786132812,3145.75366210937,2824.98803710937,4428.67626953125,2778.43115234375,3958.68432617187,320,"potential bp",0.814612799049606]
[206.050871763206,1375.46625518798,0,0,0,0,0,0,0,3131.99169921875,3151.69213867187,3536.85375976562,2921.22705078125,5001.70068359375,3174.46508789062,2893.73559570312,4069.60888671875,3791.08740234375,3092.1162109375,4102.13671875,3743.36694335937,3377.19482421875,3913.2939453125,2804.33740234375,3457.66235351562,320,"bp|C13 isotope #1",0.894954001496057]
[151.532836073481,1378.93436431884,0,0,0,0,0,0,0,2825.75048828125,2886.46435546875,2456.97338867187,2797.49169921875,4067.77172851562,2222.19384765625,2570.60571289062,3331.33154296875,4295.55615234375,2541.55737304687,2928.392578125,3066.88647460937,3570.0205078125,3329.2314453125,2748.83276367187,2387.44409179687,320,"fragment?",0.849590320598587]
[221.021515529777,1377.57125091552,0,0,0,0,0,0,0,2502.78173828125,2296.14526367187,3141.89453125,2911.62426757812,3929.13134765625,2958.98901367187,2296.1611328125,3681.47998046875,4165.5009765625,3289.80932617187,3762.7548828125,3234.55346679687,3758.59252929687,3747.80029296875,2490.45434570312,2761.01000976562,320,"salt (Na<>K)",0.927391180848232]
[702.940089480312,1370.28376770019,0,0,0,0,0,0,0,2480.7177734375,2857.16625976562,1921.29028320312,1404.08874511718,3561.26489257812,2131.58520507812,2467.52368164062,3749.775390625,3371.99438476562,3204.18359375,3266.56079101562,2524.5869140625,1956.82092285156,3039.30444335937,2021.07629394531,1633.03723144531,320,"potential bp",0.86896105193717]
[127.011850782008,2485.01782226562,74161.8984375,77875.984375,78178.109375,77102.53125,72089.9375,78705.1875,71392.5625,75646.265625,78900.3203125,78452.5859375,83665.375,75231.71875,76371.6484375,108826.9296875,76074.359375,61747.76953125,79939.5859375,65934.0625,71201.109375,71715.5078125,72140.2734375,70993.765625,68347.953125,321,"bp",0.80241451617632,1]
[149.047550703516,796.953900146484,0,0,0,107656.6796875,79576.90625,108721.1328125,94460.71875,23831.685546875,30251.41015625,38685.140625,45072.7265625,37435.3828125,29816.708984375,26905.87109375,41186.83984375,38643.34375,27076.791015625,28191.84765625,26798.658203125,35329.765625,31193.806640625,26889.333984375,30209.314453125,322,"bp",0.979273215660604,1]
[150.050986928288,796.551599121093,0,0,0,6295.26611328125,4874.7275390625,6840.16796875,6039.50634765625,2112.99291992187,2285.97900390625,2543.6787109375,4162.2705078125,2702.0517578125,2765.27026367187,1729.611328125,3092.63916015625,2812.0068359375,2127.01245117187,2461.82666015625,2038.47033691406,2583.01904296875,2295.0986328125,1878.74877929687,2658.04663085937,322,"bp|C13 isotope #1",0.963038665231624]
[220.569432238916,634.923300170898,0,0,0,36077.68359375,35596.66015625,38028.8515625,28978.099609375,77184.7578125,83019.296875,78816.1953125,87898.2578125,63966.265625,58996.73828125,80628.2890625,108036.203125,67058.421875,67463.71875,72946.0859375,58359.82421875,42191.83984375,56643.8125,51732.04296875,80083.953125,323,"bp",0.982007675945074,1]
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[294.086044575432,634.134002685546,0,0,0,9160.751953125,9165.2958984375,9629.373046875,8059.849609375,17881.142578125,20695.650390625,20131.44921875,19956.171875,16150.9150390625,15595.5380859375,20233.287109375,25435.30859375,15982.619140625,16266.6162109375,17337.076171875,13052.8095703125,11187.021484375,14252.63671875,10947.9921875,17364.021484375,323,"potential bp",0.967438726827587]
[386.143405533731,636.207296752929,0,0,0,5233.361328125,4869.8525390625,4390.73046875,4017.18383789062,8943.181640625,11001.3125,10306.3271484375,10282.685546875,8084.455078125,9617.01171875,12108.435546875,14716.2685546875,8677.3525390625,9377.1669921875,11361.8984375,7665.162109375,6726.82568359375,6041.11181640625,6439.05322265625,10791.0732421875,323,"potential bp",0.9685756099046]
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[442.143279193855,633.956100463867,0,0,0,3242.90576171875,3728.13427734375,3124.32592773437,2768.86376953125,5334.1533203125,6492.87646484375,7357.2158203125,6685.9091796875,5726.1416015625,5520.375,6552.048828125,8199.2314453125,5659.0322265625,4748.45654296875,5967.38818359375,3842.19140625,4658.125,4503.09423828125,3577.04760742187,6782.638671875,323,"2-mer|C13 isotope #1",0.948982140108919]
[262.102482634721,635.899116516113,0,0,0,0,0,0,0,3055.54858398437,3245.34057617187,3507.32299804687,3662.76684570312,4778.66455078125,2265.94580078125,2745.82568359375,5376.71533203125,1512.66076660156,1698.84851074218,4801.16455078125,2206.41259765625,1236.65698242187,4084.38720703125,1926.70764160156,2677.2470703125,323,"potential bp",0.913212150739754]
[463.121642657338,635.178298950195,0,0,0,2414.85375976562,2456.86254882812,2667.40747070312,2429.736328125,4536.41552734375,3912.7900390625,3562.3916015625,4296.32568359375,3779.64819335937,4278.66064453125,3627.62060546875,3421.96606445312,2750.58666992187,3044.91577148437,3657.86157226562,3008.61010742187,2395.07397460937,3113.57788085937,2957.09545898437,3673.44311523437,323,"potential bp",0.907069639504583]
[295.08928384358,634.395599365234,0,0,0,1598.89916992187,1733.697265625,1332.84252929687,1270.87036132812,2270.78198242187,2648.55200195312,2867.4072265625,3440.3583984375,2636.0732421875,1746.13977050781,2850.13159179687,4174.05517578125,2219.24438476562,2590.19360351562,2568.6435546875,1603.09790039062,2265.51318359375,1992.33386230468,1413.99072265625,2724.6572265625,323,"potential bp|C13 isotope #1",0.82745654358241]
[312.09660201466,634.419595336914,0,0,0,1769.37658691406,1813.65942382812,1419.78491210937,1401.01330566406,2557.62646484375,3031.22290039062,3371.98828125,2512.00708007812,2716.73486328125,2576.65454101562,2780.18188476562,3661.38842773437,2453.58056640625,2403.74243164062,2928.84741210937,2427.30419921875,2280.0673828125,1855.66284179687,1891.51159667968,3514.03125,323,"potential bp",0.903855980092189]
[180.064470999541,411.448386814283,94463.140625,88915.3203125,98217.4296875,108026.71875,85294.0859375,81039.125,79211.765625,103148.40625,78413.9765625,88102.859375,95812.5078125,69013.5546875,83825.9453125,89934.828125,77051.7421875,66327.0703125,69441.8359375,60558.99609375,79860.203125,75236.0546875,92830.4921875,84848.5859375,71103.640625,324,"bp",0.991263730126017,1]
[180.064469408384,396.54030045219,94463.140625,79319.21875,77940.3359375,108026.71875,77079.5703125,71232.421875,69638.0234375,79972.5546875,92612.34375,84283.6484375,93379.859375,69013.5546875,65134.859375,70346.578125,55554.6015625,46844.86328125,58015.25,56867.125,73284.6484375,67277.125,69830.5546875,83896.9609375,71103.640625,325,"bp",0.96901295574381,1]
[152.033355482815,534.405395507812,0,0,0,25675.771484375,15552.439453125,14726.1298828125,11994.7421875,78881.5,86561.65625,99333.0234375,108025.0078125,52441.34375,57428.89453125,103588.9765625,60482.4375,62281.7109375,68250.078125,63369.83984375,75185.078125,69889.9140625,79858.03125,89422.3984375,81335.984375,326,"bp",0.980057237133741,1]
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[646.504424742649,538.420936584472,0,0,0,0,0,0,0,13076.681640625,13925.3603515625,12766.0283203125,15401.076171875,9746.9931640625,18325.583984375,21597.291015625,8694.6181640625,21980.75,18672.48828125,8661.2353515625,22228.47265625,22555.73828125,8346.4853515625,20184.9609375,23142.146484375,326,"potential bp",0.92230246997674]
[387.127738402645,535.76900024414,0,0,0,6789.9892578125,4283.919921875,4699.50732421875,3382.11962890625,12793.6318359375,11271.7314453125,11183.8115234375,12920.3271484375,9201.8271484375,9454.353515625,11560.1591796875,13295.5048828125,7889.95166015625,8990.345703125,11051.162109375,9807.8974609375,7488.00732421875,8354.2783203125,6948.4814453125,11077.5283203125,326,"potential bp",0.950982129848653]
[193.059872428717,534.520150756836,0,0,0,1509.65075683593,714.505310058593,853.584228515625,632.1474609375,6040.44580078125,6751.3759765625,9178.9384765625,6925.5478515625,6742.5361328125,4416.57080078125,10537.98046875,5745.3583984375,7583.3330078125,6198.01171875,6981.74169921875,6071.03466796875,6909.810546875,7301.939453125,8294.359375,8815.240234375,326,"2M+ACN+H",0.914958163438723]
[212.09888648434,531.410049438476,0,0,0,2786.44873046875,2024.59143066406,3034.19262695312,2489.14477539062,4193.99267578125,5896.34423828125,5566.6513671875,6133.85009765625,4109.2587890625,3723.716796875,5302.08740234375,5257.2724609375,3722.09399414062,3702.669921875,5275.091796875,3605.56713867187,3619.26831054687,3976.89892578125,3033.201171875,4641.1396484375,326,"potential bp|C13 isotope #1",0.854205256480883]
[153.036722047378,534.410153198242,0,0,0,1559.53552246093,923.028930664062,592.120422363281,569.905395507812,4350.3466796875,3385.02563476562,3394.02612304687,4773.18408203125,3159.68920898437,3935.63793945312,4756.85498046875,3437.21435546875,3072.52026367187,3848.22485351562,2670.8056640625,5185.77099609375,3812.04931640625,2979.25708007812,5086.89892578125,3895.36596679687,326,"bp|C13 isotope #1",0.809492728748516]
[317.071869034631,1460.38249511718,0,0,0,94854.65625,97624.3203125,101821.6484375,95116.3203125,107894.546875,95687.0390625,98610.8828125,106368.921875,83473.796875,93380.8828125,101472.9140625,91653.84375,85942.84375,94751.609375,97261.6171875,98275.4453125,89521.9296875,93768.53125,93947.5078125,95618.546875,327,"bp",0.992354284728423,1]
[350.049660704545,1462.30400390625,0,0,0,92031.625,87925.2890625,86108.609375,89736.5703125,59533.54296875,80761.671875,74075.8828125,71595.15625,76797.0625,78105.4453125,64314.73046875,62897.03125,81639.1953125,75240.421875,69815.203125,71233.5546875,84459.3828125,68563.1640625,78424.9921875,77058.328125,327,"potential bp",0.97657935727786]
[171.060360703115,1465.84049682617,0,0,0,80819.421875,72059.1796875,82508.640625,78158.453125,91386.40625,77634.296875,75692.3359375,85719.0859375,78776.671875,77362.8046875,81535.0703125,81438.4296875,73936.453125,74387.1796875,77495.1484375,82243.96875,72063.3671875,83268.8359375,75564.4375,77829.25,327,"fragment?",0.982777523056806]
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[276.045218811215,1456.94599609375,0,0,0,32469.650390625,30632.220703125,31246.212890625,33380.0546875,33811.8984375,32241.150390625,32370.87109375,31726.560546875,24171.625,26670.498046875,29660.751953125,31742.111328125,26891.05078125,32781.34375,30199.76953125,30697.810546875,28278.9453125,27163.462890625,29203.693359375,29076.474609375,327,"2M+ACN+H",0.974417592667201]
[284.057863467228,1454.74700927734,0,0,0,24196.421875,24987.1875,24763.38671875,19988.361328125,25444.279296875,21911.6484375,25491.74609375,24606.79296875,24281.2265625,22111.099609375,24757.814453125,26341.919921875,26606.82421875,24387.17578125,23351.56640625,23562.755859375,23607.537109375,24383.775390625,21096.1328125,24675.919921875,327,"fragment?",0.967312511480854]
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[199.131643950347,1228.24349975585,0,0,0,11716.1953125,11452.693359375,10603.671875,8553.8984375,21850.103515625,25036.814453125,24734.751953125,25732.646484375,23550.822265625,25628.6171875,37746.5625,41348.06640625,26979.208984375,26143.20703125,36146.44921875,23383.201171875,16613,19300.142578125,15724.384765625,36432.58984375,328,"+/-CO2CH2",0.986492674672063]
[258.140279521842,1228.33450317382,0,0,0,3650.01586914062,2402.99194335937,2729.81616210937,2168.89477539062,6397.845703125,6839.96826171875,7333.80029296875,7390.47314453125,6089.68212890625,7382.302734375,9939.86328125,9121.58203125,6586.55908203125,7427.5703125,8017.01220703125,6262.31689453125,4962.4755859375,4635.7978515625,4369.31494140625,9428.6865234375,328,"bp|C13 isotope #1",0.948164176017184]
[230.089655734329,1233.46149902343,0,0,0,1638.35583496093,1241.55017089843,1359.92065429687,1003.10296630859,3656.42895507812,4019.52075195312,4051.39770507812,4161.07666015625,3419.21313476562,3212.21850585937,4457.302734375,5083.583984375,3355.3359375,4029.30419921875,4540.50341796875,2891.84497070312,2718.71166992187,2518.591796875,2334.8056640625,4336.7978515625,328,"fragment?",0.93667032616561]
[249.10351675932,1230.9625,0,0,0,1976.69348144531,1288.03833007812,1232.42419433593,1135.33959960937,3587.27514648437,3699.09692382812,3003.68920898437,4254.31494140625,2724.21240234375,3237.63208007812,4909.34228515625,5020.4580078125,2883.17822265625,3017.64892578125,3951.08520507812,3180.27978515625,2745.61376953125,2129.24682617187,2213.0048828125,3882.39111328125,328,"fragment?|C13 isotope #1",0.917141413827288]
[236.08234479375,1233.64749755859,0,0,0,2091.33471679687,993.2841796875,1163.38244628906,1099.18322753906,2268.82885742187,2340.07202148437,2640.73168945312,3062.87939453125,3363.27319335937,2024.2431640625,3453.830078125,4834.4248046875,3219.6630859375,2502.14306640625,3502.5634765625,1881.97668457031,1913.26538085937,1652.388671875,1293.22094726562,3319.6435546875,328,"fragment?",0.8836492635327]
[850.254574945229,1231.32050170898,0,0,0,2366.80053710937,2103.37915039062,1693.97094726562,1531.82946777343,3006.34814453125,2415.12353515625,2816.134765625,3238.90258789062,2055.67431640625,2864.67700195312,3655.857421875,3471.42333984375,1760.16809082031,2708.07983398437,4794.10595703125,2911.86376953125,1744.91552734375,2167.4306640625,1594.8271484375,3071.68115234375,328,"potential bp",0.862084753851219]
[200.134988482253,1229.84351196289,0,0,0,773.795593261718,967.208251953125,1019.60986328125,761.831665039062,2067.2236328125,2221.30688476562,2139.61669921875,3189.61206054687,2393.47192382812,1843.39050292968,3214.36499023437,3384.52587890625,2151.98999023437,2420.05493164062,3109.556640625,2536.7412109375,2044.21325683593,1453.66833496093,1690.5849609375,3068.3935546875,328,"+/-CO2CH2|C13 isotope #1",0.908095414619068]
[213.122181451676,1261.57548828125,0,0,0,17739.654296875,17264.751953125,18122.408203125,12633.4931640625,40199.859375,49199.6015625,45048.0859375,56412.578125,48291.125,45396.8515625,85270.484375,106266.515625,47611.53125,47857.296875,73091.1171875,39771.44921875,32952.94921875,30245.783203125,25603.693359375,76902.625,329,"bp",0.980460075537164,1]
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[201.110874410061,1262.01501464843,0,0,0,6477.43408203125,7298.94482421875,5947.8662109375,5565.3193359375,11120.67578125,11993.48046875,13176.8017578125,13450.146484375,11419.5576171875,13408.634765625,17079.931640625,20187.056640625,11548.8232421875,13101.580078125,15144.5927734375,10859.841796875,8368.5712890625,10350.3623046875,7147.27392578125,18744.55078125,329,"fragment?",0.976990919443701]
[261.095587984109,1265.91549682617,0,0,0,5023.44482421875,3146.11791992187,3643.96997070312,2324.21923828125,10661.9921875,12979.34375,13754.5478515625,14176.935546875,9586.2353515625,11206.416015625,18074.529296875,19215.130859375,10728.6572265625,13494.7919921875,12688.0546875,10990.6982421875,8143.705078125,7742.6103515625,8527.5302734375,15418.4970703125,329,"potential bp",0.981136802912369]
[265.066995746093,1261.0669921875,0,0,0,4384.099609375,2745.57983398437,2831.41870117187,2307.42651367187,8015.17626953125,10302.5234375,8522.2578125,10063.744140625,7819.95654296875,7671.73583984375,15036.802734375,15076.8720703125,9981.4580078125,9626.9765625,11646.041015625,7960.0283203125,6685.26318359375,6365.615234375,7645.72119140625,13038.64453125,329,"potential bp",0.96968783806236]
[190.058587360763,1260.68249511718,0,0,0,1406.47875976562,1260.05786132812,871.173950195312,706.280944824218,5222.177734375,6627.2841796875,6474.6865234375,6765.92578125,6826.1298828125,8126.34326171875,6675.84814453125,9605.5048828125,8837.4189453125,7879.494140625,8796.5322265625,5613.23828125,6429.7958984375,5472.3837890625,4698.35986328125,6353.712890625,329,"fragment?",0.963812997367793]
[214.12536737056,1261.83348999023,0,0,0,1585.35864257812,1282.03820800781,1246.46374511718,1306.88146972656,3743.02465820312,3138.12866210937,3299.40966796875,3239.11059570312,3594.71655273437,2834.693359375,4887.59326171875,5856.0146484375,2876.45825195312,3197.93334960937,4291.6123046875,2518.86840820312,2404.564453125,2474.0546875,1714.64807128906,3973.966796875,329,"bp|C13 isotope #1",0.935456641722339]
[244.088054175495,1261.1544921875,0,0,0,1367.58264160156,638.953979492187,652.01904296875,717.356872558593,2408.31860351562,2447.96240234375,2558.556640625,2279.73950195312,2727.56469726562,2774.150390625,3953.1474609375,4774.0859375,2202.48706054687,2621.89721679687,3214.3212890625,2150.974609375,2023.60363769531,1588.01440429687,1823.94921875,3586.06030273437,329,"potential bp",0.939081181722237]
[86.0844135565207,2193.59259298573,24143.939453125,40422.37890625,59079.87109375,97583.640625,96786.3671875,82509.4375,91121.5546875,97195.6015625,105989.0078125,105686.328125,101666.40625,78006.7890625,82018.21875,67109.609375,73879.9453125,82461.375,85360.0625,72644.078125,74752.515625,83345.9609375,82886.96875,74608.7734375,66576.3046875,330,"bp",0.951841100990898,1]
[82.5097582467725,32.2368274667988,25127.787109375,28524.060546875,24172.609375,26540.23828125,24453.30078125,33296.96484375,27114.6171875,105068.46875,27011.591796875,25251.61328125,28193.720703125,27439.19921875,26755.998046875,75033.5703125,23432.353515625,21998.67578125,27937.259765625,22434.720703125,28574.380859375,72242.1328125,24776.998046875,25792.88671875,87443.8203125,331,"bp",0.955279586020183,1]
[78.0106486959755,2560.91957158627,94307.390625,100568.0859375,96612.28125,104883.8203125,95255.65625,99197.6484375,101119.4765625,93897.1875,99846.890625,99757.765625,104855.2265625,91464.359375,102414.0234375,91436.5,95518.5546875,101389.625,97970.09375,101973.3359375,99488.5,101362.8984375,99068.40625,97645.8046875,100733.40625,332,"bp",0.944530282008789,1]
[349.077069611095,1081.79063415527,0,0,0,0,0,0,0,42483.8671875,51774.98046875,48269.3359375,40981.12109375,82188.625,104165.0234375,59583.25,45264.953125,87149.046875,57975.6328125,37416.7578125,74654.7578125,64263.515625,44956.8359375,29522.052734375,38397.328125,333,"bp",0.967748328005019,1]
[168.089450069651,1822.28400268554,0,0,0,31020.091796875,32408.396484375,32660.0546875,29664.466796875,59987.82421875,73410.1875,68629.6953125,67339.921875,64732.1796875,55250.9765625,81134.6015625,104039.875,57197.4375,64661.203125,88913.1484375,60359.4296875,46718.08203125,62171.5859375,39471.67578125,70052.9296875,334,"bp",0.984282142577986,1]
[151.063100102721,1822.9944946289,0,0,0,4009.86328125,4309.72509765625,4580.10791015625,3420.91723632812,7101.11083984375,6405.22412109375,10070.259765625,8410.6767578125,6988.4775390625,6159.28955078125,9324.896484375,10317.0400390625,6660.3818359375,6928.0634765625,10640.5537109375,6567.85693359375,5787.6123046875,6994.15478515625,5752.1826171875,7286.05712890625,334,"minus nh3",0.970204841435268]
[169.092735751996,1823.23201293945,0,0,0,2461.18701171875,3267.16259765625,2614.8740234375,2285.22216796875,3931.56982421875,4830.76611328125,4546.91162109375,5676.92919921875,4516.44970703125,4169.35986328125,5245.1337890625,6337.70166015625,3881.01879882812,4252.408203125,5251.86474609375,4257.451171875,2658.52197265625,3694.94213867187,3325.27124023437,4537.28076171875,334,"bp|C13 isotope #1",0.913650293520437]
[104.558254681668,1822.90158562911,0,0,0,2045.44128417968,1926.18029785156,2259.46948242187,0,3024.0234375,3577.17895507812,2948.56274414062,3983.97338867187,3659.62768554687,3462.39477539062,3190.35522460937,4841.390625,3163.810546875,2771.66479492187,3735.07153320312,3206.21606445312,2276.57348632812,3360.02514648437,2520.45849609375,3193.79443359375,334,"fragment?",0.826692912232581]
[204.07432692027,1238.12899780273,0,0,0,25245.3671875,16024.025390625,16824.53515625,12296.14453125,65920.5234375,78318.6328125,66049.859375,74565.8359375,54886.5390625,60154.67578125,101648.9765625,103662.0703125,66380.203125,73312.7265625,78575.65625,52553.70703125,43787.5703125,43827.7109375,38433.7265625,80396.6796875,335,"bp",0.981278372196093,1]
[220.105384831801,1243.15949096679,0,0,0,18248.958984375,12634.619140625,13058.3037109375,10423.7373046875,36561.78125,41448.58984375,41449.55078125,41647.73828125,31358.029296875,32078.068359375,59810.57421875,65685.53125,37565.3828125,40107.296875,54026.921875,34232.046875,24576.052734375,27283.96875,25426.84765625,48040.6953125,335,"potential bp",0.978737281114114]
[186.063717055266,1237.975,0,0,0,10028.13671875,6542.48779296875,7569.13916015625,4455.7431640625,23130.6953125,26552.986328125,23651.845703125,28026.248046875,19150.771484375,22485.86328125,34072.44140625,37513,23589.015625,28312.8359375,26068.572265625,18368.341796875,17852.322265625,15186.3076171875,14597.9306640625,31970.876953125,335,"minus h2o",0.981086343311443]
[238.105980481566,1243.07100830078,0,0,0,3548.57739257812,2730.70629882812,2329.61572265625,2561.40478515625,9271.3505859375,8383.583984375,7543.1552734375,8478.205078125,6790.65478515625,7199.56201171875,14727.0771484375,19617.36328125,7916.513671875,8863.3955078125,11775.978515625,6715.5537109375,5492.93701171875,6810.9716796875,5420.8349609375,11627.380859375,335,"potential bp",0.966647370223905]
[358.184764258842,1244.01100463867,0,0,0,4446.4609375,2996.22705078125,3990.98364257812,3169.46313476562,6749.03369140625,7162.95166015625,8180.48974609375,9105.669921875,5959.66162109375,5781.640625,10921.3701171875,10987.6953125,6096.759765625,7860.966796875,8435.345703125,5784.04150390625,5446.6015625,5595.74462890625,4831.4697265625,8875.263671875,335,"potential bp",0.952415327103459]
[248.064125193976,1240.0542056435,0,0,0,1085.13671875,0,923.850036621093,743.54931640625,4490.32470703125,5650.9248046875,5590.283203125,5606.81787109375,5062.91650390625,5718.76611328125,4943.4765625,7249.9287109375,5549.31982421875,5095.412109375,7181.87158203125,4267.11279296875,4653.279296875,4989.89697265625,4003.4267578125,6358.0703125,335,"CO2",0.965111746767396]
[262.079608939448,1237.44548950195,0,0,0,2580.68579101562,956.2275390625,1700.80676269531,1052.15185546875,3568.97973632812,4863.869140625,4534.00439453125,5496.00390625,3676.91088867187,5607.5673828125,5600.92138671875,6611.4951171875,4849.205078125,4489.150390625,5758.982421875,4603.208984375,3864.94091796875,3256.82446289062,4189.69482421875,6470.89990234375,335,"+/-CO2CH2",0.943818740643681]
[333.116671244308,1239.15700683593,0,0,0,2952.005859375,2476.81372070312,2036.01623535156,2377.57592773437,3972.37426757812,3643.0087890625,3549.314453125,3618.64770507812,4044.31298828125,2384.50268554687,3679.33666992187,5285.0361328125,3497.51098632812,3097.84399414062,4732.8056640625,3040.24658203125,2317.18286132812,2482.3681640625,2197.68920898437,3522.1044921875,335,"potential bp",0.944283151944824]
[205.077683448538,1238.97100219726,0,0,0,1971.84741210937,1554.1572265625,1667.15747070312,1297.07556152343,3714.251953125,3875.11010742187,4203.943359375,3655.9453125,2950.79760742187,3524.95727539062,4419.97021484375,5195.25537109375,3725.6689453125,4000.05737304687,4673.73291015625,3772.509765625,2579.62377929687,2129.81787109375,2573.00122070312,4296.19873046875,335,"bp|C13 isotope #1",0.942458865270921]
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[226.056115287877,1238.48450317382,0,0,0,1444.44470214843,868.406677246093,1149.34924316406,836.142456054687,2263.3642578125,3063.00219726562,2836.66845703125,2648.40283203125,2400.58618164062,2844.04370117187,3712.91943359375,3602.60620117187,2640.04833984375,3645.74365234375,2539.14868164062,1936.95446777343,2313.67333984375,1780.96606445312,1793.19543457031,3309.18798828125,335,"2M+Na",0.886666176443237]
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[146.113388196996,794.774623870849,0,0,0,0,0,0,0,3079.09790039062,3888.28442382812,4999.5869140625,3246.6669921875,1358.11999511718,2402.5380859375,2208.01000976562,1516.25158691406,1800.32995605468,1214.25793457031,1327.76550292968,1837.25915527343,2073.1357421875,1683.39135742187,1722.02978515625,2481.58813476562,389,"bp|C13 isotope #1",0.88907057026341]
[152.131034581464,792.375598144531,0,0,0,0,0,0,0,2080.15869140625,3133.12255859375,3591.14990234375,3988.20068359375,2861.90454101562,2852.09375,2505.1015625,0,3945.85595703125,1565.94458007812,3050.4619140625,3721.00927734375,2996.38012695312,2156.365234375,1829.13171386718,3397.23388671875,389,"potential bp",0.926590219755322]
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[259.16029177112,443.53967030843,0,0,0,2045.935546875,1383.52612304687,2608.2314453125,1553.02490234375,8699.583984375,13097.3388671875,13283.052734375,16467.208984375,3921.396484375,0,0,0,0,0,0,2131.78979492187,0,4937.6318359375,2445.01635742187,0,398,"methylation (-H2O)",0.929265195123944]
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[140.106048675439,1279.68434740149,24156.376953125,22081.181640625,21867.9609375,35488.2421875,32180.92578125,34427.75390625,29297.158203125,46809.05859375,59965.97265625,56139.61328125,54974.078125,53594.09765625,56573.28125,28976.083984375,30282.529296875,64071.0859375,58750.10546875,44488.40625,51403.5078125,51718.38671875,49451.26953125,44644.26953125,54404.37890625,399,"bp",0.988620408880692,1]
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[323.051287948659,1273.84788754111,512.112976074218,0,0,0,730.720642089843,752.823364257812,0,4301.61865234375,4076.59301757812,4769.67822265625,3324.18774414062,5821.73681640625,6326.61767578125,3304.83740234375,2227.59301757812,6304.39599609375,6355.13818359375,2898.73193359375,4566.11181640625,5753.40380859375,3318.32568359375,3195.70043945312,1694.17041015625,399,"potential bp",0.957143416972144]
[262.516452150367,1273.77750396728,0,0,0,0,0,0,0,2837.99633789062,3055.49633789062,3359.63793945312,2746.85107421875,5384.81982421875,4934.2978515625,2963.71044921875,1089.53088378906,5991.91552734375,4817.64404296875,2827.833984375,4417.3291015625,5329.046875,3863.36401367187,3331.13208007812,2818.8291015625,399,"potential bp",0.941381985080789]
[254.093144280836,1285.48648071289,0,0,0,2396.90625,2716.599609375,2420.16528320312,1702.97937011718,4068.94189453125,4523.85009765625,4891.32763671875,5240.45703125,2476.14599609375,4663.923828125,2565.27319335937,2873.22900390625,4150.765625,5221.6484375,2828.1005859375,4071.9072265625,4124.0947265625,2465.21997070312,3339.04272460937,5081.298828125,399,"potential bp",0.947174941731492]
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[207.093038406025,1281.15599975585,0,0,0,1360.27795410156,1393.69750976562,999.2001953125,1504.5302734375,2361.80004882812,3503.75390625,2718.91552734375,2778.26904296875,2592.41528320312,2295.94750976562,2373.2861328125,2662.65185546875,3098.51586914062,2670.046875,2832.556640625,2341.9384765625,2023.61547851562,2103.982421875,1753.10754394531,2936.96801757812,399,"potential bp",0.953498461492825]
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[187.03528972441,1453.55500488281,0,0,0,41378.609375,29330.640625,35246.19921875,38014.796875,39786.859375,28703.4609375,40017.61328125,41528.55078125,35452.79296875,32640.759765625,35846.11328125,30017.560546875,33710.28515625,32664.302734375,40411.1328125,35563.99609375,41728.32421875,33026.26171875,33562.41796875,34783.8125,452,"bp",0.945827893017901,1]
[477.295232235787,496.805747985839,0,0,0,41401.37890625,36229.1171875,29860.83984375,28959.8515625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,453,"bp",0.951080548707451,1]
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[118.08988484612,1099.70449829101,0,0,0,1772.79577636718,11726.32421875,11752.3720703125,8884.9931640625,4522.69482421875,24169.275390625,38063.56640625,6620.63916015625,20814.5234375,32147.703125,31050.048828125,41221.5234375,6928.19921875,23349.052734375,8274.107421875,18378.09765625,9501.9716796875,11962.091796875,20545.197265625,9627.25390625,455,"bp",0.982385887433191,1]
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[600.51096903853,295.811691284179,0,0,0,0,0,0,0,12698.931640625,10089.763671875,7609.85205078125,6298.904296875,36543.54296875,33058.95703125,27488.44140625,33188.99609375,37992.16796875,33686.4453125,27973.921875,35518.6640625,40641.38671875,28709.96484375,32268.63671875,35517.71875,457,"bp",0.937906680669007,1]
[933.628988728787,300.169478706691,7656.6474609375,8156.240234375,9723.591796875,6768.853515625,7220.48486328125,5021.08837890625,9347.763671875,12021.9794921875,9815.2333984375,11964.0400390625,9396.9453125,18131.861328125,16170.3818359375,23709.35546875,14144.3369140625,16572.078125,13398.8515625,8462.6162109375,15076.884765625,23516.58203125,18018.05078125,13551.7255859375,23026.658203125,457,"potential bp",0.912457002813823]
[748.415453134053,300.240999968155,5273.69873046875,5510.36962890625,5073.6240234375,7311.1279296875,4935.9326171875,3191.91918945312,4595.1015625,7431.88916015625,6456.14111328125,5763.025390625,6336.7822265625,12536.265625,10295.966796875,15838.6259765625,10380.259765625,9743.107421875,10812.025390625,4774.755859375,10981.9697265625,18193.111328125,10945.5234375,11451.849609375,12810.2451171875,457,"potential bp",0.909124102208525]
[916.60101369221,301.373999554178,3084.80102539062,3766.9853515625,3735.2841796875,6291.8505859375,3744.60498046875,2104.17236328125,3036.40380859375,5888.83251953125,4285.41845703125,4905.85546875,4408.4873046875,9217.255859375,7218.1220703125,15327.265625,10834.931640625,10347.8046875,9522.037109375,4585.10400390625,9051.6982421875,12969.87890625,12698.6259765625,8946.4287109375,15105.271484375,457,"potential bp",0.816634664623894]
[686.522861233047,293.323155329777,0,0,0,0,0,0,0,1095.83630371093,0,0,0,9052.0517578125,8196.541015625,7683.5009765625,9778.1181640625,13460.91796875,7513.99462890625,7774.86328125,9647.3955078125,7017.41015625,7994.8544921875,6501.6220703125,7805.73583984375,457,"potential bp",0.919373851044361]
[127.068781955765,1810.2105102539,0,0,0,16963.55859375,10909.1376953125,9459.7265625,8530.6796875,26986.880859375,28825.376953125,27989.568359375,33515.8203125,28118.076171875,25498.658203125,40261.4296875,39138.08203125,28033.06640625,31864.86328125,31085.400390625,24557.689453125,18535.232421875,18547.93359375,21375.794921875,39475.9609375,458,"bp",0.976774211867361,1]
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[126.060910825737,1809.41300659179,0,0,0,2228.1396484375,1809.6396484375,1827.34838867187,1304.65808105468,3384.11108398437,2765.70678710937,3711.7294921875,3848.10717773437,3120.09008789062,2656.5869140625,4443.34814453125,4339.90869140625,3061.23266601562,2638.84106445312,4287.57568359375,2366.02124023437,2081.60620117187,3310.81860351562,2830.97338867187,3998.31958007812,458,"hydrogen",0.892852088055702]
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[324.035460898667,868.244247436523,0,0,0,0,0,0,0,17649.287109375,21035.3359375,23356.619140625,21926.451171875,14166.40625,12535.4306640625,17113.513671875,15332.955078125,14860.201171875,18908.177734375,28908.80078125,21013.671875,17948.9765625,38708.45703125,31619.716796875,32043.07421875,462,"bp",0.97089386760206,1]
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[214.075804133713,262.73336138044,0,1671.98693847656,1146.38549804687,0,0,2173.07299804687,990.017822265625,5257.78662109375,4190.00390625,5485.1708984375,5769.9609375,0,0,1765.07141113281,0,1055.89001464843,1949.44689941406,0,0,1262.76770019531,0,1379.84155273437,1421.7998046875,464,"butylation",0.938564178338053]
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[273.86557711864,1293.97175867417,0,0,0,0,0,926.737243652343,0,16536.47265625,20430.01171875,23093.697265625,23963.017578125,33959.7265625,29883.009765625,26313.70703125,33968.546875,36853.74609375,24450.609375,35550.54296875,23996.9375,35488.83984375,29547.826171875,19517.609375,28986.27734375,469,"bp",0.972869002445036,1]
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[205.87819953234,1292.33250427246,0,0,0,0,0,0,0,6364.708984375,7231.92138671875,7723.05517578125,6982.580078125,12888.6123046875,12042.294921875,8482.1513671875,10772.1005859375,11627.9208984375,9292.73828125,13837.2470703125,8558.7275390625,12415.4248046875,10921.6943359375,6894.01708984375,9216.712890625,469,"sodium-formate",0.955912867311727]
[425.814682987847,1293.03187561035,0,0,0,0,0,0,0,2352.9736328125,2762.02612304687,3015.5380859375,2676.62573242187,4892.7705078125,3489.99877929687,3340.38793945312,4243.60302734375,6805.453125,3718.82934570312,5451.75146484375,3841.47998046875,4853.685546875,3929.01416015625,2739.1015625,3491.220703125,469,"potential bp",0.904435905924386]
[275.8637630187,1293.53248596191,0,0,0,0,0,0,0,3078.03198242187,4305.80078125,5183.1787109375,3817.48315429687,6602.1728515625,5623.92529296875,4767.2744140625,5966.88330078125,6377.20458984375,4609.3896484375,6151.92529296875,5147.57763671875,6650.6279296875,5892.47119140625,4325.85986328125,6136.00390625,469,"bp|S34 isotope #1",0.949409691295651]
[561.789273518055,1293.63749694824,0,0,0,0,0,0,0,2499.08764648437,3224.68334960937,3831.16015625,3904.75415039062,6631.9736328125,5525.78759765625,4561.3095703125,6038.39599609375,6030.287109375,3900.78393554687,5596.3779296875,4805.26025390625,4500.75341796875,4021.26904296875,3335.1044921875,4784.3037109375,469,"potential bp",0.93859525920351]
[629.776338483073,1294.43498992919,0,0,0,0,0,0,0,2794.1455078125,3887.85888671875,3722.06591796875,3385.1015625,6426.87939453125,6439.05615234375,5424.3623046875,6443.42431640625,5786.7744140625,3635.62060546875,6482.4794921875,4312.916015625,4472.43115234375,4486.2880859375,2669.4697265625,5373.865234375,469,"potential bp",0.865808041337375]
[208.940028322867,1290.19374847412,0,0,0,0,0,0,0,4480.8388671875,3986.001953125,4001.51293945312,4904.52978515625,4642.755859375,4531.4775390625,4380.95751953125,4987.4208984375,4939.6435546875,4981.9267578125,5010.34326171875,5887.705078125,6100.298828125,5394.10986328125,5328.5830078125,4523.59619140625,469,"fragment?",0.883246900914644]
[493.802021772645,1292.53562164306,0,0,0,0,0,0,0,2552.45849609375,3349.70288085937,3680.66015625,3442.376953125,5688.43310546875,5017.75634765625,4286.80322265625,5821.11279296875,6009.3486328125,4317.71142578125,5987.77978515625,4811.75830078125,5440.029296875,4164.95703125,3245.78588867187,4381.3642578125,469,"potential bp",0.909977085136701]
[319.86154524938,1294.97722710503,0,0,0,0,1016.52014160156,1181.91833496093,0,2993.71240234375,3347.53369140625,3256.58618164062,4377.74560546875,3975.66796875,4116.634765625,4100.65966796875,2887.28784179687,5355.8154296875,3546.6884765625,4326.63720703125,3665.21044921875,3881.7734375,4007.17626953125,3879.95458984375,3926.06127929687,469,"potential bp",0.923002972754663]
[411.838295480967,1294.93186950683,0,0,0,0,0,0,0,2253.1796875,2582.65405273437,3065.46752929687,3306.53540039062,4687.44482421875,4066.0029296875,3300.07543945312,3631.26611328125,4479.658203125,3572.69384765625,4074.52197265625,3133.80297851562,3633.7939453125,2539.00415039062,2276.71411132812,3847.45336914062,469,"potential bp|N15 isotope #2",0.903168075031024]
[343.85110568694,1293.11687469482,0,0,0,0,0,0,0,1725.73205566406,2748.40698242187,2624.7255859375,2975.86010742187,4489.56201171875,3686.41723632812,2783.80249023437,3677.30151367187,4016.14184570312,2958.37255859375,3716.42407226562,3128.84106445312,3658.13818359375,3035.126953125,2607.93994140625,3561.03271484375,469,"potential bp",0.928836186776713]
[357.826969404364,1292.53250885009,0,0,0,0,0,0,0,1539.49597167968,1411.97509765625,2399.61596679687,1767.75830078125,2709.234375,2279.28881835937,2345.6064453125,2331.07275390625,3026.13134765625,1907.18530273437,2923.11987304687,1895.45324707031,3056.36401367187,2314.42114257812,1932.04528808593,2462.36108398437,469,"potential bp",0.90409818335054]
[465.3217656614,603.086059570312,0,0,0,0,0,0,0,10879.6904296875,14399.759765625,13993.5830078125,12178.0185546875,25784.255859375,36456.52734375,23711.97265625,22615.869140625,19508.19140625,13254.71484375,18099.193359375,16419.02734375,10335.298828125,16104.49609375,8303.7080078125,12229.41796875,470,"bp",0.98265293741363,1]
[471.150176744932,605.179496765136,0,0,0,0,0,0,0,9103.1259765625,9439.8916015625,9973.57421875,8967.556640625,11729.35546875,11901.3505859375,11568.615234375,11522.505859375,15346.9248046875,12642.037109375,10554.1884765625,15514.5224609375,11832.8310546875,7327.05078125,9004.181640625,9201.8046875,470,"potential bp",0.959733085526157]
[466.325279669455,602.371685028076,0,0,0,0,0,0,0,2831.92822265625,4308.79052734375,4210.3193359375,2844.53930664062,6098.49560546875,9588.8271484375,6528.36962890625,4801.45947265625,5071.41552734375,3354.8583984375,4515.84375,3971.93139648437,2744.34033203125,3961.42260742187,1754.36071777343,3357.30004882812,470,"bp|C13 isotope #1",0.938429342989839]
[472.153899778024,603.82225036621,0,0,0,0,0,0,0,1785.12768554687,2192.97436523437,1704.46960449218,1927.33361816406,3194.1240234375,2238.06591796875,2839.39868164062,3057.69311523437,3459.451171875,2748.22338867187,1753.80139160156,4264.62158203125,2992.72045898437,1705.1279296875,1821.06787109375,2078.59838867187,470,"potential bp|C13 isotope #1",0.830498843442732]
[259.127553371704,1132.7739868164,0,0,0,25584.546875,27551.53125,22793.64453125,27767.763671875,18221.458984375,19589.083984375,20932.9921875,12641.611328125,20571.724609375,23331.916015625,8484.666015625,9814.46484375,19650.767578125,15832.6064453125,12172.0283203125,27168.228515625,32582.71875,25642.412109375,35844.2421875,11612.6181640625,471,"bp",0.966898454225732,1]
[153.547631852164,1138.57400512695,0,0,0,14124.1416015625,11677.7373046875,15687.8349609375,16443.423828125,12353.6015625,12764.421875,12645.3642578125,9248.4375,11061.55859375,10889.8154296875,11257.3427734375,8950.8916015625,11832.42578125,10814.509765625,9923.591796875,11972.3515625,8715.826171875,13157.0771484375,13357.7763671875,10725.294921875,471,"fragment?",0.92361470017911]
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[278.162569054241,764.332797241211,0,0,0,22143.951171875,22150.955078125,21998.7109375,18023.400390625,20170.580078125,23704.56640625,24323.5,21048.099609375,22433.298828125,21303.02734375,35668.671875,32732.9296875,25598.57421875,22435.763671875,33568.23046875,22776.80859375,15497.361328125,17043.052734375,15652.5048828125,31968.701171875,472,"bp",0.981298751246778,1]
[279.165930186929,763.380902099609,0,0,0,3585.6826171875,3214.58715820312,3656.44409179687,2736.97265625,3268.69262695312,3551.61547851562,3217.91967773437,3177.86303710937,2976.68505859375,3244.52978515625,4262.82470703125,3941.509765625,2929.3701171875,3211.99829101562,4644.07421875,3169.97314453125,2753.576171875,2351.75024414062,2304.71142578125,4039.59716796875,472,"bp|C13 isotope #1",0.945900294487856]
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[130.924096393967,1163.05712890625,0,0,0,0,2319.66967773437,2272.21557617187,1772.88012695312,0,6135.14794921875,10223.158203125,0,4913.42333984375,8685.7568359375,8517.845703125,10414.3984375,0,6614.275390625,0,4451.69091796875,2579.9423828125,3273.62744140625,4635.474609375,0,671,"bp",0.965338072608358,1]
[375.31107393709,312.01152370287,6075.1611328125,10338.6513671875,6338.03857421875,4503.19140625,7530.04833984375,5543.86962890625,7142.46923828125,10095.8076171875,6943.25927734375,7851.3505859375,8658.9365234375,6379.8193359375,5882.6328125,7660.40625,6115.90625,7440.2880859375,4306.1796875,4201.078125,8411.19921875,5020.27783203125,7683.48828125,7860.41748046875,7279.791015625,672,"bp",0.956365613773389,1]
[202.14251205339,1596.00600585937,0,0,0,3844.8095703125,3404.4970703125,3902.86181640625,2498.68481445312,6159.94482421875,7566.72509765625,7581.62255859375,7461.5849609375,6957.318359375,5597.24462890625,10208.1298828125,10178.1103515625,6250.84130859375,7297.66943359375,8224.181640625,6748.537109375,5099.5185546875,6589.51123046875,5334.9541015625,8949.08203125,673,"bp",0.974076133278285,1]
[192.060501677091,1282.8293762207,0,0,0,0,0,0,0,3668.310546875,5163.50146484375,3643.98461914062,7501.689453125,6516.89013671875,7784.978515625,3053.78881835937,4858.1572265625,10187.1640625,5756.87841796875,5793.92236328125,6707.8701171875,6589.7412109375,6532.2783203125,4711.63720703125,5666.26025390625,674,"bp",0.927369334922287,1]
[700.400430000064,300.693137428977,10183.37890625,7540.740234375,6507.873046875,5329.28173828125,7195.78564453125,3551.48071289062,5189.79833984375,2701.158203125,2627.767578125,3121.83129882812,3021.47045898437,6631.251953125,6657.19580078125,6766.986328125,3467.52685546875,3897.49780273437,5608.7109375,0,4745.3994140625,6420.384765625,4942.0556640625,6135.966796875,5963.40087890625,675,"bp",0.937645638463346,1]
[480.16744477763,291.838060379028,0,3368.1005859375,1730.52526855468,0,0,3536.27416992187,4141.357421875,9097.7216796875,7810.90869140625,10085.33984375,8570.96875,0,6007.90380859375,4879.5068359375,0,5603.1015625,6032.12255859375,0,6419.82666015625,5801.44970703125,0,6526.0322265625,5769.44873046875,676,"bp",0.942372475266615,1]
[243.183119007286,329.412780761718,2516.5244140625,10042.70703125,4262.74853515625,6603.20458984375,1624.68713378906,4681.826171875,4871.2861328125,5344.39453125,5514.98291015625,4545.982421875,4481.80859375,2845.49584960937,3972.72290039062,3157.3466796875,2473.5546875,3480.37915039062,2487.70239257812,3984.638671875,3701.41235351562,4882.38623046875,3739.66357421875,2965.16870117187,6770.2373046875,677,"bp",0.941163580767128,1]
[225.17234751051,327.991522747537,1322.78771972656,8564.6513671875,2453.83374023437,3267.92749023437,1118.46313476562,4662.30078125,2626.41088867187,2919.76171875,2943.02978515625,3013.73046875,3553.625,2772.82690429687,2602.8505859375,2415.48413085937,1720.04321289062,2102.91918945312,1588.2763671875,1677.591796875,2723.31420898437,2792.28442382812,2371.17797851562,2280.30834960937,3693.52587890625,677,"minus h2o",0.908431916888032]
[162.063742191499,1297.8405090332,0,0,0,10024.8974609375,8613.060546875,7829.95263671875,8317.986328125,3030.62475585937,3788.25024414062,4251.90380859375,4084.3017578125,3280.36303710937,3838.099609375,3331.798828125,3157.9404296875,4097.2783203125,3232.79418945312,2960.1787109375,3922.51928710937,5695.67578125,3221.23999023437,5846.87890625,3402.96337890625,678,"bp",0.958841032531516,1]
[162.063738835894,1298.66850585937,0,0,0,10024.8974609375,8613.060546875,7829.95263671875,8317.986328125,4148.185546875,4351.798828125,4251.90380859375,4084.3017578125,4151.80712890625,4762.30126953125,2868.875,3157.9404296875,4097.2783203125,3232.79418945312,3438.40063476562,3922.51928710937,5695.67578125,3667.23828125,4047.07275390625,3028.24487304687,678,"centroid artefact",0.96461577699725]
[291.106106474812,1300.74375152587,0,0,0,4648.20947265625,4166.1025390625,4097.234375,3013.779296875,800.361633300781,1117.96789550781,1101.36242675781,957.100158691406,1187.36791992187,1286.10168457031,0,0,725.530151367187,680.559326171875,0,1117.55297851562,1628.53686523437,1230.03674316406,1769.12670898437,0,678,"potential bp",0.934352416190331]
[223.103305590904,887.189599609375,0,0,0,9545.626953125,7369.28955078125,8139.2060546875,6391.26025390625,2129.19140625,0,0,0,2016.20263671875,4120.58642578125,2950.349609375,5190.9482421875,2854.23486328125,0,3778.61596679687,5363.9755859375,6493.1279296875,6339.78271484375,9980.1123046875,0,679,"bp",0.955941424147393,1]
[335.132222127621,1224.13126373291,0,0,0,0,0,0,0,6153.595703125,5930.84619140625,6152.35888671875,6668.15673828125,8491.4501953125,8764.5712890625,9291.8798828125,7200.4091796875,9950.802734375,7347.9619140625,6917.24365234375,8981.5087890625,9445.0693359375,6968.03466796875,5889.1611328125,8051.85986328125,680,"bp",0.962293255816842,1]
[394.159884631534,1222.78550415039,0,0,0,2473.48999023437,1531.51489257812,1628.65197753906,1561.58618164062,4345.8193359375,4476.3388671875,3922.91381835937,5504.00341796875,3445.48583984375,4108.8154296875,5611.724609375,7741.38330078125,5333.576171875,4738.87939453125,5704.04931640625,4376.43798828125,2688.626953125,3091.61694335937,2701.94116210937,5516.673828125,680,"potential bp",0.923187178611329]
[153.126261734618,846.648265009341,3382.04443359375,2946.53149414062,3243.27319335937,6017.32763671875,8506.412109375,8620.443359375,6998.87841796875,5643.34033203125,6259.57763671875,5521.2763671875,5549.7646484375,5761.876953125,7066.4521484375,4509.71533203125,5250.60498046875,9905.5341796875,4566.0927734375,7246.15576171875,5243.77783203125,8501.9091796875,6229.06005859375,5756.5556640625,6116.2255859375,681,"bp",0.937062278950084,1]
[301.136765231189,308.832002059273,5122.78125,4748.30712890625,3849.57641601562,9849.9208984375,5777.935546875,3838.27099609375,3225.24584960937,3617.74047851562,3664.32470703125,3779.05786132812,3356.50634765625,9558.4287109375,5417.041015625,4979.89111328125,5245.16357421875,6223.22021484375,3214.88330078125,6608.9697265625,5133.5830078125,3063.79028320312,7820.64404296875,4591.86767578125,4441.6123046875,682,"bp",0.863589000496162,1]
[651.506454609865,300.32438307542,3484.45532226562,3807.20678710937,4868.0625,2727.29248046875,3034.00805664062,2956.04321289062,3866.9833984375,4155.9013671875,2168.12353515625,1948.30236816406,1234.05029296875,0,0,0,0,0,9805.603515625,0,0,9844.111328125,0,0,0,683,"bp",0.863986046280395,1]
[250.098238379967,981.637891267475,0,0,0,7172.6240234375,6057.4443359375,5751.76806640625,5303.5302734375,4115.88037109375,2300.67456054687,2096.74194335937,2198.02612304687,6576.20849609375,6970.3505859375,1602.24279785156,0,6225.267578125,3158.3955078125,3300.03247070312,9686.8466796875,6714.33447265625,5937.41015625,6123.37255859375,1939.19018554687,684,"bp",0.934365576143444,1]
[326.242991251358,316.277086340862,2053.26708984375,2491.85693359375,1683.072265625,2976.34252929687,2428.31591796875,2062.6650390625,2716.80444335937,5463.89794921875,5660.62158203125,5543.42041015625,7522.8349609375,4893.1025390625,4290.01513671875,9648.146484375,4016.36401367187,4961.5009765625,4970.189453125,3292.17651367187,5502.2275390625,3695.97729492187,4475.48046875,5878.01513671875,6528.75341796875,685,"bp",0.906721819166972,1]
[312.22728095366,319.668093726748,1461.08544921875,1923.7001953125,1572.53784179687,2136.40063476562,2157.12719726562,0,1697.486328125,2197.61254882812,4382.52001953125,4563.78759765625,6494.509765625,4004.87255859375,2699.04174804687,6282.49169921875,2764.900390625,3754.44677734375,2438.24609375,0,4348.34375,4589.560546875,4085.41162109375,4556.3671875,5206.66943359375,685,"methylation (-H2O)",0.904877857851342]
[334.271523784858,319.886481243631,1193.22680664062,1993.76184082031,1918.91479492187,1294.00952148437,1223.3076171875,1278.26306152343,1546.28942871093,3473.55639648437,3699.47778320312,2964.85205078125,3803.86352539062,2520.365234375,3623.96215820312,4804.26416015625,2388.14038085937,2492.22143554687,1386.08898925781,3149.37353515625,3945.5517578125,2700.560546875,2503.18481445312,3326.080078125,2766.99243164062,685,"potential bp",0.924817259076481]
[81.9376253929432,823.37556523862,3349.59838867187,2750.78686523437,3721.4638671875,8635.98828125,7787.45458984375,8619.220703125,7676.96044921875,7301.1748046875,5942.466796875,7571.9716796875,8408.9150390625,4022.80639648437,6764.265625,7309.98193359375,9626.162109375,8279.087890625,6938.091796875,6730.25830078125,7233.4013671875,7885.7255859375,7680.5771484375,6661.38525390625,6426.689453125,686,"bp",0.930767784495331,1]
[139.110643809896,880.357827891474,2134.30834960937,1655.95690917968,1949.00378417968,3418.18432617187,3567.82861328125,3055.193359375,3386.73217773437,8218.8330078125,7416.341796875,9289.5390625,6760.79833984375,9619.2744140625,7720.43115234375,5438.08935546875,6089.91845703125,9373.529296875,7195.30029296875,7827.2001953125,7493.33740234375,4972.6376953125,7367.826171875,5197.21630859375,6456.375,687,"bp",0.960146149762886,1]
[190.058588012076,1236.1780090332,0,0,0,1406.47875976562,1260.05786132812,871.173950195312,683.356201171875,4088.71630859375,4605.04345703125,4785.66650390625,5407.7255859375,4442.52099609375,5508.0947265625,6675.84814453125,9605.5048828125,4347.9296875,4560.36572265625,7427.42919921875,3319.09619140625,4342.15234375,3971.27661132812,3686.06958007812,6628.126953125,688,"bp",0.937495364372765,1]
[159.017829444017,896.381100463867,0,0,0,5296.5400390625,9510.232421875,4866.6708984375,5572.31689453125,5845.55908203125,5364.7294921875,5580.8515625,5672.8203125,4238.7255859375,6181.0009765625,5291.0908203125,4030.076171875,4894.88818359375,5492.5869140625,4531.8583984375,5051.1708984375,4817.85009765625,6015.54931640625,4480.09033203125,5024.689453125,689,"bp",0.838967446223779,1]
[232.074104049761,899.1123046875,0,0,0,4646.67578125,4164.6552734375,4647.72265625,5119.4736328125,3928.1044921875,3314.33837890625,4754.755859375,5003.0849609375,4505.22265625,4175.7392578125,4877.083984375,4544.5087890625,3318.66015625,4971.1982421875,5497.662109375,3931.17895507812,3235.35815429687,3868.05053710937,3624.693359375,5816.71826171875,689,"potential bp",0.875567187436985]
[159.108757338112,914.98399251302,0,0,0,0,0,0,0,6315.751953125,6932.66162109375,7495.45947265625,5695.142578125,7787.6123046875,5579.37158203125,9483.6416015625,5342.99169921875,7474.400390625,7259.6318359375,8375.4716796875,6550.3466796875,2636.3662109375,4929.40380859375,0,8082.90185546875,690,"bp",0.949041981344054,1]
[144.793017767698,1729.67930385044,0,0,0,0,4087.74560546875,4719.5556640625,3953.71313476562,0,5693.6025390625,9404.1162109375,0,2548.0439453125,5862.1875,7662.47314453125,8771.392578125,0,5220.12060546875,0,3577.5556640625,1979.72241210937,3062.55200195312,3559.64819335937,0,691,"bp",0.979749606156408,1]
[476.205913805279,580.809594726562,0,0,0,5794.58251953125,8375.3525390625,7102.37158203125,7067.525390625,7904.0009765625,7454.67138671875,9336.8544921875,8210.8037109375,5810.75732421875,9185.3369140625,5035.4248046875,6738.90478515625,6538.5751953125,5629.0732421875,5391.18505859375,5976.9453125,7192.43310546875,7265.806640625,5571.97412109375,5411.0673828125,692,"bp",0.915698645084779,1]
[454.326677523566,315.87099688986,3423.48559570312,3164.9599609375,2679.7294921875,3758.81518554687,3523.43530273437,2895.41650390625,3531.88989257812,5876.1259765625,5240.02001953125,3391.71337890625,5926.8740234375,6616.318359375,6684.14453125,6865.29296875,5472.50146484375,6226.876953125,4190.51220703125,3756.41796875,7134.541015625,6808.595703125,8289.3662109375,9332.4228515625,3583.4609375,693,"bp",0.880503791264274,1]
[371.168839131532,383.477400207519,0,0,0,7291.41259765625,4583.48779296875,2724.23510742187,4264.2001953125,7518.97705078125,9316.556640625,7208.35205078125,7416.728515625,5578.90380859375,7965.89404296875,8596.0947265625,7765.06005859375,6321.40576171875,6291.3427734375,7510.24609375,6555.46630859375,4439.92431640625,5142.21533203125,5335.392578125,8259.041015625,694,"bp",0.941432573769646,1]
[265.930458691882,2.78075090863487,5489.60888671875,4683.640625,5356.64013671875,7547.17626953125,6150.10205078125,5657.06201171875,5179.59521484375,3988.15356445312,9308.216796875,7256.1220703125,5505.15771484375,4877.68017578125,5762.1083984375,4605.02197265625,6824.05419921875,3627.26635742187,5198.54345703125,0,6367.880859375,5810.9033203125,5792.84423828125,8026.48388671875,5322.91845703125,695,"bp",0.874418160056391,1]
[163.021812834725,1105.94351196289,0,0,0,6005.0673828125,6798.9833984375,6300.7001953125,6488.97705078125,7973.5556640625,6084.0869140625,5411.55859375,6918.33203125,5978.87158203125,8640.4423828125,4884.8134765625,4399.03564453125,6696.86279296875,7724.1640625,6275.396484375,7789.916015625,8653.2939453125,9025.861328125,9272.31640625,5030.0458984375,696,"bp",0.960494277299707,1]
[177.000934558566,1101.66849365234,0,0,0,6807.4619140625,5476.43359375,6199.0380859375,6194.10791015625,5802.4462890625,5293.4013671875,5035.005859375,5691.02490234375,5419.357421875,5406.56005859375,5491.0380859375,4837.88232421875,4258.3974609375,4922.2470703125,4360.75,6652.70947265625,5174.87548828125,5973.98681640625,5649.4404296875,6573.50439453125,696,"oxidation>H2O elimination",0.950701415043026]
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{"sheet":"Targetlists","index":21,"n_rows":105,"n_cols":16,"rows_kept":105,"hidden":true}
["Standards1","Rtexpected (optional)",null,"Standards2","Rtexpected (optional)",null,"Standards3","Rtexpected (optional)",null,"Example",null,null,"Drug Metabolism",null,null,"Biotransformations"]
["Spermidine",44.76,null,"Hypoxanthine",10.03,null,"Isonicotinic acid",9.16,null,"L-Glutamine",null,null,"Parent",null,null,"Parent"]
["Imidazole-4-acetate",16.37,null,"Picolinic acid",7.89,null,"Acetylcholine",14.7,null,"Adenosine",null,null,"Oxidation","O",null,"Oxidation"]
["N-Acetyl-D-glucosamine",13.59,null,"Menadione",5.66,null,"5-Aminolevulinate",14.29,null,"Glycerol",null,null,"di-oxidation","O2",null,"phosphorylation"]
["1-Naphthylacetic acid",5.49,null,"Phenol",5.86,null,"2-Aminobutan-4-olide",18.79,null,"Inosine",null,null,"tri-oxidation","O3",null,"di-oxidation"]
["Melatonin",5.88,null,"Thiopurine S-methylether",6.47,null,"Benzoate",5,null,"L-Phenylalanine",null,null,"glucuronidation","C6H8O6",null,"tri-oxidation"]
["Phenylhydrazine",6.06,null,"Biotin",6.78,null,"Acetoacetate",5.5,null,"L-Leucine",null,null,"methylation","CH2",null,"glucuronidation"]
["4-Aminobenzoate",6.21,null,"Pantothenate",7.01,null,"Itaconate",6.44,null,"L-Methionine",null,null,"di-methylation","C2H4",null,"methylation"]
["Nicotinate",7.92,null,"thymine",7.27,null,"N-acetyl-L-glutamate",7.79,null,"AMP",null,null,"hydrolysis","H2O",null,"di-methylation"]
["riboflavin",8.11,null,"Uracil",8.18,null,"Maleic acid",8.01,null,"D-Glucose 6-phosphate",null,null,"hydrogenation","H2",null,"hydrolysis"]
["Glycerol",10.7,null,"Nicotinamide",8.91,null,"D-Glucono-1,4-lactone",8.74,null,"Pyruvate",null,null,"di-hydrogenation","H4",null,"hydrogenation"]
["Inosine",11.11,null,"5-Oxoproline",9.22,null,"D-Arabinose",14.57,{"$nulls":4},"Cysteine","C3H7NO2S",null,"di-hydrogenation"]
["L-Phenylalanine",12.52,null,"5'-Methylthioadenosine",9.66,null,"D-Fructose",14.4,{"$nulls":4},"Glutathione","C10H17N3O6S",null,"Cysteine"]
["L-Leucine",13.14,null,"Deoxyadenosine",11.94,null,"Orthophosphate",19.44,{"$nulls":4},"Sulfation",null,null,"Glutathione"]
["L-Tryptophan",13.31,null,"5-Methoxytryptamine",12.39,null,"D-Fructose 6-phosphate",20.23,{"$nulls":7},"Sulfation"]
["2-Phenylglycine",13.91,null,"L-Kynurenine",12.78,null,"2-phospho-D-glycerate",22,{"$nulls":7},"aminotransferase"]
["Selenomethionine",13.85,null,"Adenosine",12.69,null,"#pyrophosphate",45,{"$nulls":7},"phosphatase"]
["L-Methionine",14.23,null,"Guanosine",13.32,null,"#Adenosine 2',5'-bisphosphate",34.38]
["Guanine",14.75,null,"6-Methylaminopurine",13.26,null,"lipoamide",5.5]
["Pyridoxine",14.95,null,"L-isoleucine",13.57,null,"Mercaptoethanol",6]
["L-Valine",15.15,null,"Pyridoxal",14.91,null,"O-Acetylcarnitine",10.7]
["Adenine",14.95,null,"L-Tyrosine",15.29,null,"Biopterin",10.88]
["L-Proline",16.43,null,"Methylcysteine",15.35,null,"L-Noradrenaline",12]
["Serotonin",16.22,null,"4-Trimethylammoniobutanoate",16.17,null,"L-Homocysteine",12]
["Taurine",17.41,null,"Betaine",16.83,null,"O-Acetyl-L-serine",12.8]
["trans-4-Hydroxy-L-proline",17.35,null,"L-2-Aminoadipate",16.96,null,"L-cysteine",13]
["Creatinine",17.19,null,"4-(beta-Acetylaminoethyl)imidazole",16.65,null,"gamma-L-Glutamyl-L-cysteine",14]
["N2-Acetyl-L-lysine",17.69,null,"Methylguanidine",16.59,null,"glutathione",15]
["L-Threonine",18.02,null,"1-Aminocyclopropane-1-carboxylate",17.68,null,"trypanothione",25]
["L-Aspartate",18.33,null,"L-Carnitine",17.74,null,"acetylcysteine",8]
["L-Glutamine",18.68,null,"L-Alanine",18.02,null,"ascorbate",10]
["beta-Alanine",18.51,null,"dAMP",18.3,null,"NADH",25]
["L-Asparagine",19.19,null,"4-Aminobutanoate",18.14,null,"NADPH",35]
["dGMP",19.45,null,"L-homoserine",18.4,null,"Dihydrolipoamide",5.5]
["L-Serine",19.22,null,"Choline",18.18,null,"2-hydroxyethyldisulfide",6]
["L-Citrulline",19.53,null,"AMP",18.95,null,"Glutathione disulfide",18.99]
["Cytidine",19.45,null,"cytosine",18.86,null,"Homocystine",19]
["Ethanolamine phosphate",20.41,null,"N-Acetylornithine",19.34,null,"Bis-gamma-glutamylcystine",19.4]
["Glycine",20.5,null,"dCMP",19.72,null,"S-glutathionyl-L-cysteine",19.52]
["sn-glycero-3-Phosphocholine",20.69,null,"1-Aminopropan-2-ol",19.34,null,"L-Cystine",20.41]
["L-Cystine",23.11,null,"Ala-Gly",19.69,null,"L-Dehydroascorbate",9]
["D-Glucosamine",23.77,null,"NAD+",21.08]
["meso-2,6-Diaminoheptanedioate",24.08,null,"Glycylglycine",20.45]
["L-Histidine",25.5,null,"S-Adenosyl-L-homocysteine",20.66]
["L-2,4-Diaminobutanoate",26.51,null,"Choline phosphate",23.25]
["L-Lysine",26.52,null,"D-Glucosamine 6-phosphate",23.25]
["L-Arginine",26.54,null,"L-Cystathionine",23.22]
["Thiamin",29.05,null,"HEPES",23.25]
["S-Adenosyl-L-methionine",29.44,null,"Eflornithine",24.23]
["Putrescine",32.48,null,"N(pi)-Methyl-L-histidine",25.93]
["4-Coumarate",5.86,null,"L-2,3-Diaminopropanoate",26.18]
["(R)-3-Hydroxybutanoate",6.85,null,"L-Ornithine",26.63]
["Phthalate",6.38,null,"Trypanothione disulfide",27.5]
["Fumarate",6.69,null,"agmatine",28.95]
["Methylmalonate",6.96,null,"1,3-Diaminopropane",29.04]
["3,4-Dihydroxyphenylacetate",7.16,null,"Dopamine",16.74]
["Thymidine",7.38,null,"FAD",23]
["Phenolsulfonphthalein",6.53,null,"#Spermine",45]
["Pyruvate",8.15,null,"Lipoate",5.61]
["Malonate",8.23,null,"Phenylacetylglycine",5.99]
["(R)-2-Hydroxyglutarate",8.12,null,"Phenylpyruvate",6.07]
["Deoxyuridine",8.15,null,"Mesaconate",6.36]
["pyrazinoate",12.02,null,"succinate semialdehyde",6.55]
["Xanthine",9.3,null,"3-(4-Hydroxyphenyl)pyruvate",7.29]
["Gallate",9.5,null,"Succinate",7.07]
["Uridine",9.76,null,"Taurocholate",6.74]
["cis-Aconitate",10.41,null,"2-Oxoglutarate",11.11]
["L-Rhamnose",11.06,null,"N-Acetylglutamine",9.36]
["Orotate",12.48,null,"(S)-Malate",11.17]
["MOPS",14.81,null,"Folate",10.93]
["D-Gluconic acid",16.64,null,"D-Ribose",12.02]
["Pyridoxal phosphate",17.11,null,"FMN",14.58]
["D-Galacturonate",16.67,null,"Orotidine",14.22]
["D-Galactarate",19.32,null,"allantoin",14.06]
["3',5'-Cyclic AMP",16.73,null,"N-Acetylneuraminate",16.33]
["UMP",16.92,null,"L-Gulono-1,4-lactone",18.29]
["IMP",17.93,null,"dUMP",16.42]
["L-Cysteate",19.35,null,"sucrose",16.45]
["D-ribose 5-phosphate",19.94,null,"D-Glucuronolactone",17]
["CMP",20.67,null,"dIMP",17.63]
["D-glucose 6-phosphate",21.85,null,"sn-Glycerol 3-phosphate",19.18]
["Phosphoenolpyruvate",22.75,null,"GMP",20.04]
["6-Phospho-D-gluconate",26.91,null,"D-Erythrose 4-phosphate",20.54]
["Thiamin diphosphate",35.95,null,"DL-Glyceraldehyde 3-phosphate",18.3]
["L-Glutamate",17.61,null,"3-Phospho-D-glycerate",22.52]
["D-glucose",15.74,null,"#citrate",22]
["#D-Erythrose",10.02,null,"#NADP+",28.82]
["#Maltose",16.89,null,"#GDP",31.95]
["#2-oxobutanoate",9.9,null,"#UDP-glucose",30]
["#2-Methylcitrate",9.3,null,"#2-Deoxy-D-glucose",10.95]
["#Glyoxylate",11.54,null,"#D-Threose",10]
["#glycolate",8.28,null,"#(R)-Lactate",7.41]
["#methylglyoxal",0,null,"#Oxalate",8]
["#IDP",30.24,null,"#GTP",35]
["#ADP",28.24,null,"#CTP",35]
["#D-Fructose 1,6-bisphosphate",41.53,null,"#Acetyl-CoA",35]
["#CoA",0,null,"#ATP",38.99]
["#2,3-Bisphospho-D-glycerate",0]
["#3-Hydroxyphenylacetate",0]
["#Deoxyribose",0]
["#Cholesterol",0]
["#1-Butanol",0]
["#Oxaloacetate",0]
["#Imidazole",0]
["#glyceraldehyde",10]

{"sheet":"RPperms","index":22,"n_rows":0,"n_cols":0,"rows_kept":0,"hidden":true}

{"sheet":"KEGGcodes","index":23,"n_rows":1623,"n_cols":5,"rows_kept":1623,"hidden":true}
["KEGG organisms",null,null,"NEWMap_ID","Pathway"]
["map",null,null,"map00010","Glycolysis / Gluconeogenesis"]
["hsa",null,null,"map00020","Citrate cycle (TCA cycle)"]
["dme",null,null,"map00030","Pentose phosphate pathway"]
["eco",null,null,"map00040","Pentose and glucuronate interconversions"]
["sce",null,null,"map00051","Fructose and mannose metabolism"]
["tbr",null,null,"map00052","Inositol metabolism"]
["tcr",null,null,"map00052","Galactose metabolism"]
["lma",null,null,"map00053","Ascorbate and aldarate metabolism"]
["pfa",null,null,"map00061","Fatty acid biosynthesis"]
["aaa",null,null,"map00062","Fatty acid elongation in mitochondria"]
["aac",null,null,"map00071","Fatty acid metabolism"]
["aae",null,null,"map00072","Synthesis and degradation of ketone bodies"]
["aag",null,null,"map00100","Biosynthesis of steroids"]
["aai",null,null,"map00120","Bile acid biosynthesis"]
["aap",null,null,"map00130","Ubiquinone biosynthesis"]
["aar",null,null,"map00140","C21-Steroid hormone metabolism"]
["aas",null,null,"map00140","Androgen and estrogen metabolism"]
["aat",null,null,"map00190","Oxidative phosphorylation"]
["aau",null,null,"map00195","Photosynthesis"]
["aav",null,null,"map00196","Photosynthesis - antenna proteins"]
["aba",null,null,"map00230","Purine metabolism"]
["abb",null,null,"map00231","Puromycin biosynthesis"]
["abc",null,null,"map00232","Caffeine metabolism"]
["abi",null,null,"map00240","Pyrimidine metabolism"]
["abm",null,null,"map00250","Glutamate metabolism"]
["abn",null,null,"map00250","Alanine and aspartate metabolism"]
["abo",null,null,"map00253","Tetracycline biosynthesis"]
["abu",null,null,"map00260","Glycine, serine and threonine metabolism"]
["aby",null,null,"map00270","Methionine metabolism"]
["aca",null,null,"map00270","Cysteine metabolism"]
["acb",null,null,"map00280","Valine, leucine and isoleucine degradation"]
["acd",null,null,"map00281","Geraniol degradation"]
["ace",null,null,"map00290","Valine, leucine and isoleucine biosynthesis"]
["ach",null,null,"map00300","Lysine biosynthesis"]
["aci",null,null,"map00310","Lysine degradation"]
["acl",null,null,"map00311","Penicillin and cephalosporin biosynthesis"]
["acm",null,null,"map00312","beta-Lactam resistance"]
["acn",null,null,"map00330","Urea cycle and metabolism of amino groups"]
["aco",null,null,"map00330","Arginine and proline metabolism"]
["acp",null,null,"map00331","Clavulanic acid biosynthesis"]
["acr",null,null,"map00340","Histidine metabolism"]
["act",null,null,"map00350","Tyrosine metabolism"]
["acu",null,null,"map00351","1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation"]
["ade",null,null,"map00360","Phenylalanine metabolism"]
["adg",null,null,"map00361","gamma-Hexachlorocyclohexane degradation"]
["adk",null,null,"map00362","Benzoate degradation via hydroxylation"]
["adn",null,null,"map00363","Bisphenol A degradation"]
["aeh",null,null,"map00364","Fluorobenzoate degradation"]
["aex",null,null,"map00380","Tryptophan metabolism"]
["afe",null,null,"map00400","Phenylalanine, tyrosine and tryptophan biosynthesis"]
["afi",null,null,"map00401","Novobiocin biosynthesis"]
["afl",null,null,"map00402","Benzoxazinone biosynthesis"]
["afm",null,null,"map00410","beta-Alanine metabolism"]
["afn",null,null,"map00430","Taurine and hypotaurine metabolism"]
["afo",null,null,"map00440","Aminophosphonate metabolism"]
["afr",null,null,"map00450","Selenoamino acid metabolism"]
["afu",null,null,"map00460","Cyanoamino acid metabolism"]
["afv",null,null,"map00471","D-Glutamine and D-glutamate metabolism"]
["afw",null,null,"map00472","D-Arginine and D-ornithine metabolism"]
["aga",null,null,"map00473","D-Alanine metabolism"]
["ago",null,null,"map00480","Glutathione metabolism"]
["agr",null,null,"map00500","Starch and sucrose metabolism"]
["aha",null,null,"map00510","N-Glycan biosynthesis"]
["ahe",null,null,"map00511","N-Glycan degradation"]
["aho",null,null,"map00512","O-Glycan biosynthesis"]
["ajs",null,null,"map00513","High-mannose type N-glycan biosynthesis"]
["alt",null,null,"map00520","Nucleotide sugars metabolism"]
["alv",null,null,"map00520","Aminosugars metabolism"]
["aly",null,null,"map00521","Streptomycin biosynthesis"]
["ama",null,null,"map00522","Biosynthesis of 12-, 14- and 16-membered macrolides"]
["amc",null,null,"map00523","Polyketide sugar unit biosynthesis"]
["amd",null,null,"map00531","Glycosaminoglycan degradation"]
["ame",null,null,"map00532","Chondroitin sulfate biosynthesis"]
["amf",null,null,"map00533","Keratan sulfate biosynthesis"]
["ami",null,null,"map00534","Heparan sulfate biosynthesis"]
["aml",null,null,"map00540","Lipopolysaccharide biosynthesis"]
["amr",null,null,"map00550","Peptidoglycan biosynthesis"]
["amt",null,null,"map00561","Glycerolipid metabolism"]
["amu",null,null,"map00562","Inositol phosphate metabolism"]
["amv",null,null,"map00563","Glycosylphosphatidylinositol(GPI)-anchor biosynthesis"]
["ana",null,null,"map00564","Glycerophospholipid metabolism"]
["ang",null,null,"map00565","Ether lipid metabolism"]
["ani",null,null,"map00590","Arachidonic acid metabolism"]
["ank",null,null,"map00591","Linoleic acid metabolism"]
["ant",null,null,"map00592","alpha-Linolenic acid metabolism"]
["aoe",null,null,"map00600","Sphingolipid metabolism"]
["aor",null,null,"map00601","Glycosphingolipid biosynthesis - lactoseries"]
["apa",null,null,"map00602","Glycosphingolipid biosynthesis - neo-lactoseries"]
["apb",null,null,"map00603","Glycosphingolipid biosynthesis - globoseries"]
["ape",null,null,"map00604","Glycosphingolipid biosynthesis - ganglioseries"]
["aph",null,null,"map00620","Pyruvate metabolism"]
["api",null,null,"map00621","Biphenyl degradation"]
["apj",null,null,"map00622","Toluene and xylene degradation"]
["apl",null,null,"map00623","2,4-Dichlorobenzoate degradation"]
["apn",null,null,"map00624","1- and 2-Methylnaphthalene degradation"]
["apo",null,null,"map00625","Tetrachloroethene degradation"]
["app",null,null,"map00626","Naphthalene and anthracene degradation"]
["apr",null,null,"map00627","1,4-Dichlorobenzene degradation"]
["aps",null,null,"map00628","Fluorene degradation"]
["apt",null,null,"map00629","Carbazole degradation"]
["apv",null,null,"map00630","Glyoxylate and dicarboxylate metabolism"]
["ara",null,null,"map00631","1,2-Dichloroethane degradation"]
["art",null,null,"map00632","Benzoate degradation via CoA ligation"]
["asa",null,null,"map00633","Trinitrotoluene degradation"]
["asc",null,null,"map00640","Propanoate metabolism"]
["asd",null,null,"map00641","3-Chloroacrylic acid degradation"]
["asf",null,null,"map00642","Ethylbenzene degradation"]
["asu",null,null,"map00643","Styrene degradation"]
["ate",null,null,"map00650","Butanoate metabolism"]
["ath",null,null,"map00660","C5-Branched dibasic acid metabolism"]
["atm",null,null,"map00670","One carbon pool by folate"]
["atu",null,null,"map00680","Methane metabolism"]
["aur",null,null,"map00710","Carbon fixation"]
["ava",null,null,"map00720","Reductive carboxylate cycle (CO2 fixation)"]
["ave",null,null,"map00730","Thiamine metabolism"]
["avi",null,null,"map00740","Riboflavin metabolism"]
["avn",null,null,"map00750","Vitamin B6 metabolism"]
["avr",null,null,"map00760","Nicotinate and nicotinamide metabolism"]
["axy",null,null,"map00770","Pantothenate and CoA biosynthesis"]
["ayw",null,null,"map00780","Biotin metabolism"]
["azc",null,null,"map00785","Lipoic acid metabolism"]
["azl",null,null,"map00790","Folate biosynthesis"]
["azo",null,null,"map00791","Atrazine degradation"]
["bab",null,null,"map00830","Retinol metabolism"]
["bac",null,null,"map00860","Porphyrin and chlorophyll metabolism"]
["bad",null,null,"map00900","Terpenoid biosynthesis"]
["bae",null,null,"map00901","Indole and ipecac alkaloid biosynthesis"]
["baf",null,null,"map00902","Monoterpenoid biosynthesis"]
["bah",null,null,"map00903","Limonene and pinene degradation"]
["bai",null,null,"map00904","Diterpenoid biosynthesis"]
["baj",null,null,"map00905","Brassinosteroid biosynthesis"]
["bal",null,null,"map00906","Carotenoid biosynthesis"]
["bam",null,null,"map00908","Zeatin biosynthesis"]
["ban",null,null,"map00910","Nitrogen metabolism"]
["bao",null,null,"map00920","Sulfur metabolism"]
["bap",null,null,"map00930","Caprolactam degradation"]
["bar",null,null,"map00940","Phenylpropanoid biosynthesis"]
["bas",null,null,"map00941","Flavonoid biosynthesis"]
["bat",null,null,"map00942","Anthocyanin biosynthesis"]
["bau",null,null,"map00943","Isoflavonoid biosynthesis"]
["bav",null,null,"map00950","Alkaloid biosynthesis I"]
["bay",null,null,"map00960","Alkaloid biosynthesis II"]
["bba",null,null,"map00980","Metabolism of xenobiotics by cytochrome P450"]
["bbe",null,null,"map00981","Insect hormone biosynthesis"]
["bbi",null,null,"map00982","Drug metabolism - cytochrome P450"]
["bbk",null,null,"map00983","Drug metabolism - other enzymes"]
["bbl",null,null,"map01030","Glycan structures - biosynthesis 1"]
["bbo",null,null,"map01031","Glycan structures - biosynthesis 2"]
["bbp",null,null,"map01032","Glycan structures - degradation"]
["bbr",null,null,"map01040","Biosynthesis of unsaturated fatty acids"]
["bbs",null,null,"map01051","Biosynthesis of ansamycins"]
["bbt",null,null,"map01052","Type I polyketide structures"]
["bbu",null,null,"map01053","Biosynthesis of siderophore group nonribosomal peptides"]
["bbz",null,null,"map01054","Nonribosomal peptide structures"]
["bca",null,null,"map01055","Biosynthesis of vancomycin group antibiotics"]
["bcb",null,null,"map01056","Biosynthesis of type II polyketide backbone"]
["bcc",null,null,"map01057","Biosynthesis of type II polyketide products"]
["bcd",null,null,"map01058","Acridone alkaloid biosynthesis"]
["bce"]
["bcg"]
["bch"]
["bci"]
["bcj"]
["bck"]
["bcl"]
["bcm"]
["bcn"]
["bco"]
["bcq"]
["bcr"]
["bcs"]
["bcu"]
["bcv"]
["bcx"]
["bcy"]
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["bde"]
["bdu"]
["bfa"]
["bfl"]
["bfo"]
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["bfu"]
["bga"]
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["bge"]
["bgf"]
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["bla"]
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["blm"]
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["blo"]
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["bmd"]
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["bmf"]
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["bmj"]
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["bmv"]
["bmy"]
["bov"]
["bpa"]
["bpb"]
["bpd"]
["bpe"]
["bpf"]
["bph"]
["bpi"]
["bpl"]
["bpm"]
["bpn"]
["bpo"]
["bpp"]
["bpr"]
["bps"]
["bpt"]
["bpu"]
["bpy"]
["bqu"]
["bra"]
["bre"]
["brh"]
["brm"]
["bsa"]
["bsb"]
["bse"]
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["bsu"]
["bta"]
["btb"]
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["btl"]
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["btu"]
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["bug"]
["buj"]
["bur"]
["bva"]
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["bvu"]
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["bxe"]
["caa"]
["cab"]
["cac"]
["cae"]
["cag"]
["cai"]
["cak"]
["cal"]
["cao"]
["car"]
["cat"]
["cau"]
["cba"]
["cbb"]
["cbc"]
["cbd"]
["cbe"]
["cbf"]
["cbg"]
["cbh"]
["cbi"]
["cbk"]
["cbl"]
["cbn"]
["cbo"]
["cbr"]
["cbs"]
["cbt"]
["cbu"]
["cby"]
["cca"]
["ccb"]
["cce"]
["cch"]
["cci"]
["ccm"]
["cco"]
["ccr"]
["ccs"]
["ccu"]
["ccv"]
["cdc"]
["cdf"]
["cdi"]
["cdl"]
["cdu"]
["cef"]
["cel"]
["cfa"]
["cfe"]
["cff"]
["cfi"]
["cfl"]
["cfu"]
["cga"]
["cgb"]
["cgl"]
["cgo"]
["cgr"]
["cgt"]
["cha"]
["chd"]
["chl"]
["cho"]
["chp"]
["chu"]
["chy"]
["cim"]
["cin"]
["cja"]
["cjd"]
["cje"]
["cjj"]
["cjk"]
["cjn"]
["cjr"]
["cju"]
["cki"]
["ckl"]
["ckn"]
["cko"]
["ckp"]
["ckr"]
["cla"]
["cle"]
["cli"]
["clj"]
["clo"]
["cls"]
["clu"]
["cly"]
["cma"]
["cme"]
["cmi"]
["cmr"]
["cms"]
["cmu"]
["cnb"]
["cnc"]
["cne"]
["cni"]
["cno"]
["cob"]
["coc"]
["cow"]
["cpa"]
["cpb"]
["cpc"]
["cpe"]
["cpf"]
["cph"]
["cpi"]
["cpj"]
["cpm"]
["cpn"]
["cpo"]
["cpr"]
["cps"]
["cpt"]
["cpu"]
["cpv"]
["cpw"]
["cpy"]
["cqu"]
["crd"]
["cre"]
["crn"]
["cro"]
["crp"]
["csa"]
["csc"]
["cse"]
["csh"]
["cst"]
["csy"]
["cta"]
["ctb"]
["ctc"]
["cte"]
["cth"]
["cti"]
["ctj"]
["ctl"]
["cto"]
["ctp"]
["ctr"]
["cts"]
["ctt"]
["ctu"]
["ctz"]
["cul"]
["cur"]
["cva"]
["cvi"]
["cwo"]
["cya"]
["cyb"]
["cyc"]
["cyh"]
["cyj"]
["cyn"]
["cyp"]
["cyt"]
["cyu"]
["dac"]
["dae"]
["dak"]
["dal"]
["dan"]
["dani"]
["dao"]
["dap"]
["dapi"]
["dar"]
["das"]
["dat"]
["dau"]
["dba"]
["dbdi"]
["dbmo"]
["dbr"]
["dca"]
["dda"]
["ddc"]
["ddd"]
["dde"]
["ddf"]
["ddi"]
["ddpu"]
["ddr"]
["dds"]
["deb"]
["deg"]
["deh"]
["del"]
["der"]
["det"]
["dev"]
["dfe"]
["dfru"]
["dge"]
["dgr"]
["dha"]
["dhd"]
["dia"]
["din"]
["dka"]
["dku"]
["dkwa"]
["dlja"]
["dly"]
["dma"]
["dme"]
["dmo"]
["dmr"]
["dmtr"]
["dmu"]
["dno"]
["dol"]
["dola"]
["dosa"]
["dpch"]
["dpe"]
["dphu"]
["dpo"]
["dpr"]
["dps"]
["dpt"]
["dra"]
["dre"]
["drm"]
["drt"]
["dru"]
["dsa"]
["dsba"]
["dse"]
["dsh"]
["dsi"]
["dsmi"]
["dsrd"]
["dsy"]
["dte"]
["dth"]
["dtni"]
["dtu"]
["dvi"]
["dvl"]
["dvm"]
["dvu"]
["dwi"]
["dya"]
["dze"]
["eae"]
["eam"]
["eat"]
["eay"]
["eba"]
["ebd"]
["ebi"]
["ebr"]
["ebw"]
["eca"]
["ecb"]
["ecc"]
["ecd"]
["ece"]
["ecf"]
["ecg"]
["ech"]
["eci"]
["ecj"]
["eck"]
["ecl"]
["ecm"]
["ecn"]
["eco"]
["ecp"]
["ecq"]
["ecr"]
["ecs"]
["ect"]
["ecu"]
["ecv"]
["ecw"]
["ecx"]
["ecy"]
["ecz"]
["edi"]
["eel"]
["efa"]
["efe"]
["eha"]
["ehi"]
["eic"]
["ele"]
["eli"]
["elm"]
["emi"]
["enc"]
["ent"]
["eoh"]
["eoi"]
["eoj"]
["eok"]
["epy"]
["ere"]
["erg"]
["erh"]
["eru"]
["erw"]
["esa"]
["esc"]
["esi"]
["eta"]
["etr"]
["etw"]
["eum"]
["eyy"]
["fal"]
["fba"]
["fbc"]
["fbl"]
["fgr"]
["fjo"]
["fma"]
["fno"]
["fnu"]
["fph"]
["fpl"]
["fps"]
["fra"]
["fre"]
["fri"]
["frt"]
["fsi"]
["fsu"]
["fsy"]
["fta"]
["fte"]
["ftf"]
["fth"]
["ftl"]
["ftm"]
["ftn"]
["ftu"]
["ftw"]
["gag"]
["gan"]
["gau"]
["gbe"]
["gbm"]
["gbr"]
["gca"]
["gct"]
["gdi"]
["gdj"]
["geb"]
["gem"]
["geo"]
["gfo"]
["gga"]
["gka"]
["gla"]
["glo"]
["gmc"]
["gme"]
["gob"]
["gox"]
["gpb"]
["gsu"]
["gth"]
["gtn"]
["gur"]
["gva"]
["gvg"]
["gvi"]
["gwc"]
["gya"]
["gyc"]
["gym"]
["hac"]
["hal"]
["hap"]
["har"]
["has"]
["hau"]
["hba"]
["hbi"]
["hbo"]
["hbu"]
["hch"]
["hci"]
["hde"]
["hdn"]
["hdu"]
["hel"]
["hfe"]
["hha"]
["hhe"]
["hhi"]
["hhy"]
["hif"]
["hil"]
["hin"]
["hip"]
["hiq"]
["hit"]
["hje"]
["hla"]
["hma"]
["hmc"]
["hmg"]
["hmo"]
["hmr"]
["hms"]
["hmu"]
["hna"]
["hne"]
["hoh"]
["hor"]
["hpa"]
["hpb"]
["hpc"]
["hpg"]
["hpj"]
["hpl"]
["hpm"]
["hpp"]
["hps"]
["hpy"]
["hsa"]
["hse"]
["hsl"]
["hsm"]
["hso"]
["hth"]
["htu"]
["hut"]
["hvo"]
["hwa"]
["hxa"]
["hya"]
["hyd"]
["hys"]
["iag"]
["ica"]
["iho"]
["ilo"]
["ipa"]
["ipo"]
["isc"]
["iva"]
["jan"]
["jde"]
["kcr"]
["kdi"]
["kfl"]
["kko"]
["kla"]
["kol"]
["kpe"]
["kpn"]
["kpu"]
["kra"]
["krh"]
["kse"]
["kva"]
["kvu"]
["lac"]
["lai"]
["lam"]
["lan"]
["las"]
["lba"]
["lbc"]
["lbf"]
["lbh"]
["lbi"]
["lbj"]
["lbl"]
["lbr"]
["lbu"]
["lby"]
["lbz"]
["lca"]
["lcb"]
["lch"]
["lci"]
["lcr"]
["lcz"]
["ldb"]
["lde"]
["lec"]
["lel"]
["lfe"]
["lga"]
["lgs"]
["lhe"]
["lhk"]
["lic"]
["lif"]
["lil"]
["lin"]
["lip"]
["ljf"]
["ljo"]
["lke"]
["lki"]
["lla"]
["llc"]
["llk"]
["llm"]
["llo"]
["lma"]
["lmc"]
["lme"]
["lmf"]
["lmh"]
["lmn"]
["lmo"]
["lmy"]
["lpa"]
["lpc"]
["lpf"]
["lpj"]
["lpl"]
["lpn"]
["lpp"]
["lps"]
["lre"]
["lrf"]
["lrh"]
["lrl"]
["lru"]
["lsa"]
["lsg"]
["lsl"]
["lso"]
["lsp"]
["lth"]
["lwe"]
["lxx"]
["maa"]
["mab"]
["mac"]
["mae"]
["maf"]
["mag"]
["mal"]
["map"]
["maq"]
["mar"]
["mas"]
["mat"]
["mau"]
["mav"]
["mba"]
["mbb"]
["mbh"]
["mbn"]
["mbo"]
["mbr"]
["mbt"]
["mbu"]
["mbv"]
["mca"]
["mcc"]
["mcd"]
["mce"]
["mch"]
["mci"]
["mcj"]
["mcl"]
["mcn"]
["mco"]
["mcp"]
["mct"]
["mcu"]
["mdi"]
["mdo"]
["mea"]
["meh"]
["mei"]
["mel"]
["mem"]
["men"]
["mep"]
["mes"]
["met"]
["mev"]
["mew"]
["mex"]
["mfa"]
["mfe"]
["mfl"]
["mfm"]
["mfr"]
["mfs"]
["mfu"]
["mfv"]
["mga"]
["mge"]
["mgi"]
["mgl"]
["mgm"]
["mgp"]
["mgr"]
["mha"]
["mhd"]
["mhj"]
["mho"]
["mhp"]
["mhr"]
["mhu"]
["mhy"]
["mif"]
["mig"]
["mil"]
["min"]
["mja"]
["mjd"]
["mjl"]
["mka"]
["mkm"]
["mla"]
["mlb"]
["mlc"]
["mle"]
["mlo"]
["mlu"]
["mma"]
["mmb"]
["mmc"]
["mmd"]
["mme"]
["mmg"]
["mmh"]
["mmi"]
["mml"]
["mmn"]
["mmo"]
["mmp"]
["mmq"]
["mmr"]
["mms"]
["mmt"]
["mmu"]
["mmw"]
["mmx"]
["mmy"]
["mmz"]
["mno"]
["mok"]
["mop"]
["mpa"]
["mpc"]
["mpd"]
["mpe"]
["mpf"]
["mph"]
["mpi"]
["mpl"]
["mpn"]
["mpo"]
["mpr"]
["mps"]
["mpt"]
["mpu"]
["mra"]
["mrb"]
["mrd"]
["mrs"]
["mru"]
["mse"]
["msi"]
["msk"]
["msl"]
["msm"]
["msp"]
["mss"]
["mst"]
["msu"]
["msv"]
["msy"]
["mta"]
["mtb"]
["mtc"]
["mtf"]
["mth"]
["mtp"]
["mts"]
["mtt"]
["mtu"]
["mul"]
["mva"]
["mvn"]
["mvo"]
["mvu"]
["mxa"]
["mzh"]
["nam"]
["nar"]
["naz"]
["nca"]
["ncr"]
["nda"]
["nde"]
["neq"]
["net"]
["neu"]
["nfa"]
["nfi"]
["ngk"]
["ngo"]
["ngr"]
["nha"]
["nhl"]
["nii"]
["nis"]
["nit"]
["nla"]
["nma"]
["nmc"]
["nme"]
["nmg"]
["nmi"]
["nml"]
["nmn"]
["nmr"]
["nmu"]
["noc"]
["nph"]
["npp"]
["npu"]
["nri"]
["nsa"]
["nse"]
["nth"]
["nve"]
["nvi"]
["nwa"]
["nwi"]
["oaa"]
["oan"]
["oca"]
["oih"]
["ols"]
["olu"]
["ooe"]
["opr"]
["osa"]
["osp"]
["ota"]
["ote"]
["ots"]
["ott"]
["paa"]
["pab"]
["pac"]
["pae"]
["pag"]
["pah"]
["pai"]
["pak"]
["pal"]
["pam"]
["pan"]
["pao"]
["pap"]
["par"]
["pas"]
["pat"]
["pau"]
["pay"]
["pba"]
["pbe"]
["pbr"]
["pbs"]
["pca"]
["pcb"]
["pcl"]
["pcr"]
["pcs"]
["pct"]
["pcu"]
["pde"]
["pdi"]
["pdn"]
["pdx"]
["pel"]
["pen"]
["pfa"]
["pfd"]
["pfh"]
["pfl"]
["pfo"]
["pfr"]
["pfs"]
["pfu"]
["pfv"]
["pgi"]
["pgn"]
["pgt"]
["pgu"]
["pgv"]
["pha"]
["phe"]
["pho"]
["phu"]
["pic"]
["pif"]
["pin"]
["pis"]
["pjd"]
["pkn"]
["pla"]
["plm"]
["plt"]
["plu"]
["pma"]
["pmb"]
["pmc"]
["pme"]
["pmf"]
["pmg"]
["pmh"]
["pmi"]
["pmj"]
["pmk"]
["pml"]
["pmm"]
["pmn"]
["pmo"]
["pmr"]
["pms"]
["pmt"]
["pmu"]
["pmx"]
["pmy"]
["pmz"]
["pna"]
["pne"]
["pno"]
["pnu"]
["pol"]
["pon"]
["pop"]
["poy"]
["ppa"]
["ppd"]
["ppe"]
["ppf"]
["ppg"]
["pph"]
["ppl"]
["ppm"]
["ppn"]
["ppp"]
["ppr"]
["ppt"]
["ppu"]
["ppw"]
["ppy"]
["pru"]
["prw"]
["psa"]
["psb"]
["psl"]
["psm"]
["psn"]
["psp"]
["pst"]
["psu"]
["psz"]
["pth"]
["pti"]
["ptm"]
["pto"]
["ptr"]
["pub"]
["put"]
["puv"]
["pva"]
["pvi"]
["pvx"]
["pwa"]
["pya"]
["pyn"]
["pyo"]
["pzu"]
["raf"]
["rah"]
["rak"]
["ral"]
["ran"]
["rba"]
["rbe"]
["rbi"]
["rbo"]
["rca"]
["rce"]
["rci"]
["rcm"]
["rco"]
["rcp"]
["rcu"]
["rde"]
["rdn"]
["rec"]
["reh"]
["req"]
["rer"]
["ret"]
["reu"]
["rfe"]
["rfr"]
["rha"]
["rhe"]
["rhi"]
["rip"]
["rle"]
["rlg"]
["rli"]
["rlt"]
["rma"]
["rme"]
["rmr"]
["rms"]
["rmu"]
["rno"]
["rop"]
["rpa"]
["rpb"]
["rpc"]
["rpd"]
["rpe"]
["rpf"]
["rpi"]
["rpk"]
["rpr"]
["rpt"]
["rpx"]
["rri"]
["rrj"]
["rrs"]
["rru"]
["rsa"]
["rsc"]
["rsd"]
["rsh"]
["rsi"]
["rsk"]
["rsl"]
["rso"]
["rsp"]
["rsq"]
["rta"]
["rty"]
["rva"]
["rxy"]
["saa"]
["sab"]
["sac"]
["sad"]
["sae"]
["saf"]
["sag"]
["sah"]
["sai"]
["saj"]
["sak"]
["sal"]
["sam"]
["san"]
["sao"]
["saq"]
["sar"]
["sas"]
["sat"]
["sau"]
["sav"]
["saw"]
["sax"]
["say"]
["saz"]
["sbc"]
["sbg"]
["sbi"]
["sbl"]
["sbm"]
["sbn"]
["sbo"]
["sbp"]
["sbu"]
["sca"]
["scb"]
["scc"]
["scd"]
["sce"]
["sch"]
["scl"]
["scm"]
["sco"]
["scp"]
["sde"]
["sdl"]
["sdn"]
["sds"]
["sdy"]
["sea"]
["sec"]
["sed"]
["see"]
["seg"]
["seh"]
["sei"]
["sek"]
["sen"]
["sep"]
["seq"]
["ser"]
["ses"]
["set"]
["seu"]
["sew"]
["sez"]
["sfl"]
["sfr"]
["sfu"]
["sfv"]
["sfx"]
["sga"]
["sgg"]
["sgl"]
["sgo"]
["sgr"]
["sgy"]
["sha"]
["shc"]
["she"]
["shg"]
["shi"]
["shl"]
["shm"]
["shn"]
["shw"]
["sia"]
["sid"]
["sii"]
["sil"]
["sim"]
["sin"]
["sis"]
["sit"]
["siy"]
["sjj"]
["sjp"]
["ske"]
["sku"]
["slg"]
["sli"]
["slo"]
["slp"]
["slt"]
["sma"]
["smb"]
["smc"]
["smd"]
["sme"]
["smf"]
["smg"]
["smh"]
["smk"]
["sml"]
["smm"]
["smo"]
["smr"]
["sms"]
["smt"]
["smu"]
["sna"]
["snb"]
["snc"]
["sne"]
["sng"]
["snm"]
["sno"]
["snp"]
["snt"]
["son"]
["sor"]
["soz"]
["spa"]
["spb"]
["spc"]
["spd"]
["spe"]
["spf"]
["spg"]
["sph"]
["spi"]
["spj"]
["spk"]
["spl"]
["spm"]
["spn"]
["spo"]
["spp"]
["spq"]
["spr"]
["sps"]
["spt"]
["spu"]
["spv"]
["spw"]
["spx"]
["spy"]
["spz"]
["srm"]
["sro"]
["srr"]
["srs"]
["srt"]
["sru"]
["ssa"]
["ssb"]
["ssc"]
["ssd"]
["sse"]
["ssg"]
["ssi"]
["ssl"]
["ssm"]
["ssn"]
["sso"]
["ssp"]
["ssr"]
["sss"]
["sst"]
["ssu"]
["ssv"]
["sta"]
["stb"]
["stc"]
["std"]
["ste"]
["sth"]
["sti"]
["stk"]
["stl"]
["stm"]
["sto"]
["stp"]
["str"]
["stt"]
["sty"]
["sua"]
["sub"]
["sul"]
["sum"]
["sun"]
["sur"]
["sus"]
["svi"]
["svo"]
["swd"]
["swi"]
["swo"]
["swp"]
["syc"]
["syd"]
["sye"]
["syf"]
["syg"]
["syn"]
["syp"]
["syr"]
["syw"]
["syx"]
["tac"]
["tad"]
["taf"]
["tag"]
["tai"]
["tal"]
["tam"]
["tan"]
["tau"]
["taz"]
["tba"]
["tbd"]
["tbe"]
["tbi"]
["tbo"]
["tbr"]
["tca"]
["tcr"]
["tcu"]
["tcx"]
["tcy"]
["tde"]
["tdn"]
["tel"]
["tep"]
["teq"]
["ter"]
["tet"]
["tex"]
["tfu"]
["tga"]
["tgo"]
["tgr"]
["tgu"]
["the"]
["thx"]
["tid"]
["tin"]
["tit"]
["tjr"]
["tkm"]
["tko"]
["tle"]
["tma"]
["tme"]
["tml"]
["tmr"]
["tmt"]
["tmz"]
["tna"]
["tne"]
["tnp"]
["tnr"]
["toc"]
["ton"]
["top"]
["tpa"]
["tpd"]
["tpe"]
["tpi"]
["tpl"]
["tpn"]
["tpp"]
["tpr"]
["tps"]
["tpt"]
["tpv"]
["tra"]
["tro"]
["trq"]
["tsa"]
["tsc"]
["tsi"]
["tsu"]
["tta"]
["tte"]
["tth"]
["ttj"]
["ttm"]
["ttr"]
["ttu"]
["tuz"]
["tva"]
["tvo"]
["twh"]
["tws"]
["txy"]
["tye"]
["uma"]
["upa"]
["ure"]
["uue"]
["uur"]
["van"]
["vap"]
["vch"]
["vcj"]
["vcm"]
["vcn"]
["vco"]
["vdi"]
["vei"]
["vex"]
["vfi"]
["vfm"]
["vha"]
["vma"]
["vmo"]
["vok"]
["vpa"]
["vpe"]
["vpo"]
["vpr"]
["vsa"]
["vsp"]
["vvi"]
["vvm"]
["vvu"]
["vvy"]
["wbm"]
["wbr"]
["wch"]
["wko"]
["wol"]
["wpi"]
["wri"]
["wsu"]
["wvi"]
["xac"]
["xal"]
["xau"]
["xbo"]
["xca"]
["xcb"]
["xcc"]
["xce"]
["xcv"]
["xfa"]
["xfm"]
["xfn"]
["xft"]
["xla"]
["xne"]
["xom"]
["xoo"]
["xop"]
["xtr"]
["yen"]
["yep"]
["yli"]
["ypa"]
["ypb"]
["ype"]
["ypg"]
["ypi"]
["ypk"]
["ypm"]
["ypn"]
["ypp"]
["yps"]
["ypy"]
["ypz"]
["zga"]
["zin"]
["zma"]
["zmn"]
["zmo"]
["zmp"]
["zpr"]
["zro"]

{"sheet":"MetaCycRxns","index":24,"n_rows":10260,"n_cols":43,"rows_kept":4500,"cut":true,"hidden":true,"bounds":{"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0}}
["ReactionID","EC#","Gene","Protein","Reaction"]
["RXN-6884","1.-.-.-","(\"AOX1a\" \"AOX1\")","(\"ubiquinone oxidase\" \"ubiquinone oxidase\")","a reduced ferroprotein (Fe II)","+","OXYGEN-MOLECULE","-->","an oxidized ferroprotein (Fe III)","+","WATER"]
["RXN-6883","1.-.-.-","(\"AOX1a\" \"AOX1\")","(\"ubiquinone oxidase\" \"ubiquinone oxidase\")","an oxidized ferroprotein (Fe III)","+","a ubiquinol","-->","a reduced ferroprotein (Fe II)","+","a ubiquinone"]
["RXN-11412","1.-.-.-","(\"At4g31500\" \"At4g13770\")","(\"CYP83A1 monooxygenase\" \"CYP83B1 monooxygenase\")","(<i>Z</i>)-phenylacetaldehyde oxime","+","NADP","-->","CPD-12383","+","NADPH","+","PROTON"]
["RXN0-6277","1.-.-.-","(\"bisC\")","(\"biotin sulfoxide reductase\" \"biotin sulfoxide reductase\")","CPD-722","+","a reduced thioredoxin","<->","BIOTIN","+","an oxidized thioredoxin","+","WATER"]
["RXN0-307","1.-.-.-","(\"hcr\")","(\"NADH oxidoreductase\")","hybrid-cluster protein<SUB>ox</SUB>","+","NADH","<->","hybrid-cluster protein<SUB>red</SUB>","+","NAD"]
["RXN0-5101","1.-.-.-","(\"nemA\")","(\"N-ethylmaleimide reductase, FMN-linked\")","N-ETHYLMALEIMIDE","+",2,"PROTON","<=>","CPD0-903"]
["R303-RXN","1.-.-.-","(\"nfsA\")","(\"NADPH nitroreductase\")","an oxidized nitroaromatic compound","+","NADPH","<->","a reduced nitroaromatic compound","+","NADP"]
["RXN1G-1486","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C78-&alpha;-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C78-&alpha;-mycolate-[pks13-c-ppb]"]
["RXN1G-1527","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C85-cis-methoxy-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C85-cis-methoxy-mycolate-[pks13-c-ppb]"]
["RXN1G-1529","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C86-cis-keto-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C86-cis-keto-mycolate-[pks13-c-ppb]"]
["RXN1G-1528","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C86-trans-methoxy-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C86-trans-methoxy-mycolate-[pks13-c-ppb]"]
["RXN1G-1530","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C87-trans-keto-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C87-trans-keto-mycolate-[pks13-c-ppb]"]
["RXN0-276","1.-.-.-",null,"(\"NAD- and glutathione-dependent formaldehyde dehydrogenase\" \"NAD- and glutathione-dependent formaldehyde dehydrogenase\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"formaldehyde dehydrogenase, glutathione-dependent\")","S-HYDROXYMETHYLGLUTATHIONE","+","NAD","<=>","CPD-548","+","NADH","+","PROTON"]
["RXN-9169","1.-.-.-",null,null,"2-oxopent-4-enoate","-->","CPD-9734","+",2,"PROTON"]
["RXN-9620","1.-.-.-",null,null,"CPD-10257","-->","CPD-10258"]
["RXN-8154","1.-.-.-",null,null,"CPD-7725","+","a reduced electron acceptor","-->","CPD-7726","+","an oxidized electron acceptor"]
["RXN-8703","1.-.-.-",null,null,"CPD-8921","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8927","+","WATER"]
["RXN-8705","1.-.-.-",null,null,"CPD-8922","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8928","+","WATER"]
["RXN-8704","1.-.-.-",null,null,"CPD-8927","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8928","+",2,"WATER"]
["RXN-8738","1.-.-.-",null,null,"CPD-8961","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8962","+","WATER"]
["FCLREDUCT-RXN","1.-.-.-",null,null,"GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE","+","NADPH","+","PROTON","<=>","GUANOSINE_DIPHOSPHATE_FUCOSE","+","NADP"]
["RXN-12254","1.-.-.-",null,null,"SALICYLALDEHYDE","+","a reduced electron acceptor","-->","CPD-173","+","an oxidized electron acceptor"]
["DLACTDEHYDROGFAD-RXN","1.1.-.-","(\"dld\")","(\"D-lactate dehydrogenase\")","an electron-transfer-related quinone","+","D-LACTATE","-->","an electron-transfer-related quinol","+","PYRUVATE"]
["LINC-RXN","1.1.-.-","(\"linC\")","(\"2,5-dichloro-2,5-cyclohexadiene-1,4-diol dehydrogenase\")","25-DDOL","+","NAD","<->","25-DICHLOROHYDROQUINONE","+","NADH","+","PROTON"]
["RXN-11913","1.1.-.-",null,null,"CPD-7986","+","an oxidized electron acceptor","+","WATER","-->","citronellate","+","a reduced electron acceptor","+","PROTON"]
["RXN-11949","1.1.1.-","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","<=>","4&alpha;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3-one","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11928","1.1.1.-","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","-->","cycloeucalenone","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11938","1.1.1.-","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","-->","avenastenone","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11959","1.1.1.-","(\"3&beta;-HSD/D2\" \"3&beta;-HSD/D1\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","<=>","5&alpha;-cholesta-7,24-dien-3-one","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11933","1.1.1.-","(\"3&beta;-HSD/D2\" \"3&beta;-HSD/D1\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","-->","episterone","+","NADH","+","CARBON-DIOXIDE"]
["ENZRXN-201-RXN","1.1.1.-","(\"adh1\" \"ChlADR\" \"ChlADR\" \"SDR2\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\" \"NADPH-dependent butanol dehydrogenas\")","butanal","+","NADPH","+","PROTON","<->","BUTANOL","+","NADP"]
["HEXANOL-RXN","1.1.1.-","(\"adhE2\")","(\"aldehyde/alcohol dehydrogenase\")","HEXANOL-CMPD","+","NAD","<--","HEXANAL","+","NADH","+","PROTON"]
["RXN-11264","1.1.1.-","(\"AIS1\")","(\"anol synthase\")","CPD-9933","+","ACET","+","NADP","<--","CPD-12215","+","NADPH"]
["RXN0-4281","1.1.1.-","(\"AKR1B1\" \"Cyp2e1\" \"ChlADR\" \"ChlADR\" \"SDR2\" \"AKR4C9\" \"AKR4C8\" \"CYP2E1\" \"yghZ\" \"dkgB\" \"dkgA\" \"yeaE\")","(\"methylglyoxal reductase\" \"methylglyoxal reductase [multifunctional]\" \"4-nitrobenzaldehyde reductase [multifunctional]\" \"L-glyceraldehyde 3-phosphate reductase\" \"cytochrome P450 2E1\" \"aldo-keto reductase family 4 member C8\" \"aldo-keto reductase family 4 member C9\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\" \"cytochrome P450 2E1\" \"aldose reductase\")","METHYL-GLYOXAL","+","NADPH","+","PROTON","-->","ACETOL","+","NADP"]
["R214-RXN","1.1.1.-","(\"aksF\")","(\"NAD-dependent <i>threo</i>-isocitrate dehydrogenase\")","CPD-285","+","NAD","-->","CPD-291","+","CARBON-DIOXIDE","+","NADH"]
["R218-RXN","1.1.1.-","(\"aksF\")","(\"NAD-dependent <i>threo</i>-isocitrate dehydrogenase\")","CPD-336","+","NAD","-->","CPD-337","+","CARBON-DIOXIDE","+","NADH"]
["RXN-11107","1.1.1.-","(\"APDH\")","(\"D-arabitol-phosphate dehydrogenase\")","CPD-12080","+","NAD","<=>","RIBULOSE-5P","+","NADH","+","PROTON"]
["RXN-2121","1.1.1.-","(\"AT1G72970\")","(\"&omega;-hydroxy fatty acid &omega;-alcohol dehydrogenase\" \"&omega;-hydroxyacid dehydrogenase\")","18-HYDROXYOLEATE","+","NADP","-->","18-OXOOLEATE","+","NADPH","+","PROTON"]
["RXN-9802","1.1.1.-","(\"AT1G72970\")","(\"&omega;-hydroxy fatty acid &omega;-alcohol dehydrogenase\")","16-HYDROXYPALMITATE","+","NADP","-->","CPD-10512","+","NADPH","+","PROTON"]
["RXNQT-4165","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-36","-->","CPDQT-27","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4168","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-37","-->","CPDQT-28","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4171","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-38","-->","CPDQT-29","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4174","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-39","-->","CPDQT-30","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4178","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-40","-->","CPDQT-41","+","CARBON-DIOXIDE","+","PROTON"]
["BAIAEUBSP-RXN","1.1.1.-","(\"baiA1\" \"baiA2\" \"baiA3\")","(\"3&alpha;-hydroxysteroid dehydrogenase 3\" \"3&alpha;-hydroxysteroid dehydrogenase 2\" \"3&alpha;-hydroxysteroid dehydrogenase 1\")","NAD(P)+","+","CPD-202","<->","NAD(P)H","+","3-OXO-CHOLYL-COA","+","PROTON"]
["ENZRXN-161-RXN","1.1.1.-","(\"bdhA\" \"bdhB\" \"adhE\" \"adhE2\")","(\"aldehyde/alcohol dehydrogenase\" \"alcohol/aldehyde dehydrogenase\" \"NADH-dependent butanol dehydrogenase B\" \"NADH-dependent butanol dehydrogenase A\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase\" \"ethanol dehydrogenase\" \"alcohol dehydrogenase / acetaldehyde dehydrogenase\")","butanal","+","NADH","+","PROTON","-->","BUTANOL","+","NAD"]
["ACETOINDEHYDROG-RXN","1.1.1.-","(\"butA\")","(\"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\")","acetoin","+","NAD","<--","DIACETYL","+","NADH","+","PROTON"]
["RXN-12297","1.1.1.-","(\"ChlADR\" \"ChlADR\" \"SDR2\" \"SDR1\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldehyde reductase (cytosolic)\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\")","<i>trans</i>-2-pentenal","+","NADPH","+","PROTON","-->","<i>trans</i>-2-pentenol","+","NADP"]
["RXN-12299","1.1.1.-","(\"ChlADR\" \"ChlADR\" \"SDR2\" \"SDR1\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldehyde reductase (cytosolic)\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\")","TRANS-2-HEXENAL","+","NADPH","+","PROTON","-->","TRANS-2-HEXENOL","+","NADP"]
["RXN-12300","1.1.1.-","(\"ChlADR\" \"ChlADR\")","(\"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\")","<i>cis</i>-3-hexenal","+","NADPH","+","PROTON","-->","(3Z)-hex-3-en-ol","+","NADP"]
["RXN-9832","1.1.1.-","(\"chnA\" \"ebA309\")","(\"S-1-(4-hydroxyphenyl)-ethanol dehydrogenase\" \"cyclohexanol dehydrogenase\")","CPD-10597","+","NAD","-->","CPD-10598","+","NADH","+","PROTON"]
["RXN-12582","1.1.1.-","(\"CMO\")","(\"peroxisomal choline monooxygenase\")","CHOLINE","+","NADP","<=>","BETAINE_ALDEHYDE","+","NADPH","+","PROTON"]
["RXN-9307","1.1.1.-","(\"crtP\")","(\"diaponeurosporene oxidase\")","CPD-9912","+","NAD","+","WATER","-->","CPD-9913","+","NADH","+","PROTON"]
["RXN-12850","1.1.1.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","3-oxocholest-4-en-26-ol","+","NAD","-->","3-oxocholest-4-en-26-al","+","NADH","+","PROTON"]
["ACETOINDEHYDROG-A-RXN","1.1.1.-","(\"DCXR\")","(\"dicarbonyl reductase / L-xylulose reductase\")","acetoin","+","NADP","<=>","DIACETYL","+","NADPH","+","PROTON"]
["RXN-12009","1.1.1.-","(\"dhpC\")","(\"1-hydroxy-2-phosphorylethylphosphonate dehydrogenase\")","1-hydroxy-2-phosphorylethylphosphonate","+","NAD","-->","1-oxo-2-phosphorylethylphosphonate","+","NADH","+",2,"PROTON"]
["RXN-9245","1.1.1.-","(\"EGS1\" \"EGS1\" \"CbEGS1\" \"CbEGS2\" \"AIS1\")","(\"anol synthase\" \"Cb-eugenol synthase\" \"Cb-eugenol synthase\" \"eugenol synthase\" \"eugenol synthase\")","CPD-6481","+","ACET","+","NADP","<--","CPD-9875","+","NADPH"]
["RXN-12935","1.1.1.-","(\"eryBIV\")","(\"dTDP-4-dehydro-3-methyl-2,6-dideoxy-&alpha;-L-galactose 4-ketoreductase\")","dTDP-&alpha;-L-mycarose","+","NADP","<--","dTDP-4-dehydro-3-<i>C</i>-methyl-2,6-dideoxy-&beta;-L-galactose","+","NADPH","+","PROTON"]
["GALACTITOLPDEHYD-RXN","1.1.1.-","(\"gatD\")","(\"galactitol-1-phosphate dehydrogenase\")","GALACTITOL-1-PHOSPHATE","+","NAD","<->","TAGATOSE-6-PHOSPHATE","+","NADH","+","PROTON"]
["YIAE1-RXN","1.1.1.-","(\"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\")","25-DIDEHYDRO-D-GLUCONATE","+","NADPH","+","PROTON","<->","5-DEHYDROGLUCONATE","+","NADP"]
["RXN-11709","1.1.1.-","(\"gtp1\")","(\"1,3-dihydroxyacetone/glyceraldehyde reductase\")","CPD0-1551","+","NAD(P)H","+","PROTON","-->","GLYCEROL","+","NAD(P)+"]
["RXN-11708","1.1.1.-","(\"gtp1\")","(\"1,3-dihydroxyacetone/glyceraldehyde reductase\")","dihydroxyacetone","+","NAD(P)H","+","PROTON","-->","GLYCEROL","+","NAD(P)+"]
["HADTHAUERA-RXN","1.1.1.-","(\"had\")","(\"6-hydroxycyclohex-1-ene-1-carboxyl-CoA dehydrogenase\")","6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA","+","NAD","<->","6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COA","+","NADH","+","PROTON"]
["RXN-7622","1.1.1.-","(\"HPPR\")","(\"hydroxyphenylpyruvate reductase\")","P-HYDROXY-PHENYLPYRUVATE","+","NAD(P)H","+","PROTON","-->","CPD-2222","+","NAD(P)+"]
["RXN-12085","1.1.1.-","(\"HSD1\")","(\"11&beta;-, 17&beta;-hydroxysteroid dehydrogenase / 17&beta;-ketosteroid reductase\")","CORTISOL","+","NADP","<=>","CORTISONE","+","NADPH","+","PROTON"]
["R23-RXN","1.1.1.-","(\"icd\")","(\"oxalosuccinate reductase\")","THREO-DS-ISO-CITRATE","+","NAD","<--","OXALO-SUCCINATE","+","NADH","+","PROTON"]
["RXN-9951","1.1.1.-","(\"IDH2\" \"IDH1\")","(\"cytosolic NADP(+)-dependent isocitrate dehydrogenase\" \"mitochondrial NADP(+)-dependent isocitrate dehydrogenase\")","THREO-DS-ISO-CITRATE","+","NADP","-->","OXALO-SUCCINATE","+","NADPH","+","PROTON"]
["RXN-9246","1.1.1.-","(\"IGS1\" \"CbIGS1\")","(\"Cb-isoeugenol synthase\" \"isoeugenol synthase\")","ISOEUGENOL","+","ACET","+","NADP","<--","CPD-9875","+","NADPH"]
["RXN-11992","1.1.1.-","(\"jadP\")","(\"NDP-hexose 3-ketoreductase\")","an NDP-2,6-dideoxy-D-<i>threo</i>-4-hexulose","+","NADP","+","PROTON","<--","an NDP-4-dehydro-2,6-dideoxy-&alpha;-D-glucose","+","NADPH"]
["RXN-11994","1.1.1.-","(\"jadV\")","(\"NDP-4-keto-6-deoxyhexose 4-ketoreductase\")","an NDP-L-digitoxose","+","NADP","<--","an NDP-2,6-dideoxy-L-<i>erythro</i>-4-hexulose","+","NADPH","+","PROTON"]
["RXN-12079","1.1.1.-","(\"lad1\")","(\"D-galactitol dehydrogenase / L-arabinitol 4-dehydrogenase\")","GALACTITOL","+","NAD","<->","L-xylo-3-hexulose","+","NADH","+","PROTON"]
["RXN-12158","1.1.1.-","(\"lra1\" \"lra1\")","(\"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\" \"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\")","L-RHAMNOFURANOSE","+","NADP","-->","L-RHAMNONO-14-LACTONE","+","NADPH","+","PROTON"]
["RXN-11508","1.1.1.-","(\"M1PDH\")","(\"mannitol-1-phosphate dehydrogenase\")","MANNITOL-1P","+","NAD(P)+","<->","FRUCTOSE-6P","+","NAD(P)H","+","PROTON"]
["RXN-11002","1.1.1.-","(\"Msed_1424\")","(\"NADPH-dependent succinate semialdehyde reductase\")","NADP","+","4-HYDROXY-BUTYRATE","<--","NADPH","+","SUCC-S-ALD","+","PROTON"]
["RXN-12921","1.1.1.-","(\"mtmC\")","(\"D-olivose 4-ketoreductase\")","CPD-11916","+","NADP","<--","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["RXN-12932","1.1.1.-","(\"mtmTIII\")","(\"dTDP-D-mycarose 4-ketoreductase\")","dTDP-D-mycarose","+","NADP","<--","dTDP-4-dehydro-3-<i>C</i>-methyl-2,6-dideoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["RXN-12930","1.1.1.-","(\"mtmU\")","(\"D-oliose 4-ketoreductase\")","dTDP-D-oliose","+","NADP","<--","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["RXN-12929","1.1.1.-","(\"oleU\")","(\"dTDP-4,6-dihydroxy-2-methyloxan-3-one 4-ketoreductase\")","CPD-11915","+","NADP","<--","dTDP-4-dehydro-2,6-dideoxy-&beta;-L-galactose","+","NADPH","+","PROTON"]
["RXN-11174","1.1.1.-","(\"qsuD\")","(\"quinate/shikimate dehydrogenase\" \"shikimate dehydrogenase / quinate dehydrogenase\")","SHIKIMATE","+","NAD","-->","3-DEHYDRO-SHIKIMATE","+","NADH","+","PROTON"]
["RXN-12577","1.1.1.-","(\"RDH16\")","(\"retinol dehydrogenase 16\")","13-<i>cis</i>-retinol","+","NAD","-->","13-<i>cis</i>-retinal","+","NADH","+","PROTON"]
["RXN-12562","1.1.1.-","(\"RDH5\")","(\"11-<i>cis</i> retinol dehydrogenase\")","9-<i>cis</i>-retinol","+","NAD","<=>","9-<i>cis</i>-retinal","+","NADH","+","PROTON"]
["UDPMANNACADEHYDROG-RXN","1.1.1.-","(\"rffD\")","(\"UDP-N-acetyl-D-mannosaminuronic acid dehydrogenase\")","UDP-MANNAC","+",2,"NAD","+","WATER","<->","UDP-MANNACA","+",2,"NADH","+",3,"PROTON"]
["RXN-11720","1.1.1.-","(\"salG\")","(\"chloroethylmalonyl-CoA dehydrogenase (decarboxylating)\")","chloroethylmalonyl-CoA","+","NAD","<--","4-chloro-crotonyl-CoA","+","CARBON-DIOXIDE","+","NADH"]
["RXN1A0-6310","1.1.1.-","(\"SCO5072\")","(\"ActVI-ORF1\")","CPD1A0-6104","+","NADPH","+","PROTON","-->","CPD1A0-6105","+","NADP"]
["RXN-8680","1.1.1.-","(\"SDH_Fi321\" \"SDH_Pp7\")","(\"(-)-secoisolariciresinol dehydrogenase\" \"(-)-secoisolariciresinol dehydrogenase\")","CPD-8909","+","NAD","-->","CPD-8911","+","NADH","+","PROTON"]
["RXN-8681","1.1.1.-","(\"SDH_Fi321\" \"SDH_Pp7\")","(\"(-)-secoisolariciresinol dehydrogenase\" \"(-)-secoisolariciresinol dehydrogenase\")","CPD-8911","+","NAD","-->","CPD-8912","+","NADH","+","PROTON"]
["RXN-10629","1.1.1.-","(\"SDR\")","(\"zerumbone synthase\")","CPD-11421","+","NADH","+","PROTON","<--","10-hydroxy-&alpha;-humulene","+","NAD"]
["RXN-11738","1.1.1.-","(\"slcD\")","(\"sulfolactate dehydrogenase\")","(<i>RS</i>)-3-sulfolactate","+","an oxidized electron acceptor","-->","CPD-380","+","a reduced electron acceptor"]
["R262-RXN","1.1.1.-","(\"sorE\")","(\"L-sorbose 1-phosphate reductase\")","NAD(P)H","+","CPD-531","+","PROTON","<->","NAD(P)+","+","D-SORBITOL-6-P"]
["COLCYD-RXN","1.1.1.-","(\"tsaC\")","(\"4-carboxybenzyl alcohol dehydrogenase / 4-sulfobenzyl alcohol dehydrogenase\")","4-CARBOXYBENZYL-ALCOHOL","+","NAD","<->","4-CARBOXYBENZALDEHYDE","+","NADH","+","PROTON"]
["RXN-12641","1.1.1.-","(\"TSC10A\")","(\"3-ketodihydrosphinganine reductase\")","a sphinganine (C18)","+","NAD","<=>","NADH","+","DEHYDROSPHINGANINE","+","PROTON"]
["RXN-11407","1.1.1.-","(\"udh\" \"udh\")","(\"uronate dehydrogenase\" \"uronate dehydrogenase\")","GLUCURONATE","+","NAD","+","WATER","-->","D-glucarate","+","NADH","+",2,"PROTON"]
["RXN-12249","1.1.1.-","(\"xdh\" \"xdh\")","(\"D-xylose dehydrogenase\" \"D-xylose dehydrogenase\")","&alpha;-D-xylopyranose","+","NADP","-->","CPD-360","+","NADPH","+","PROTON"]
["RXN-12083","1.1.1.-","(\"xdh1\")","(\"D-sorbitol dehydrogenase / NAD-xylitol dehydrogenase\")","SORBITOL","+","NAD","<->","D-fructose","+","NADH","+","PROTON"]
["RXN0-5213","1.1.1.-","(\"ydjG\")","(\"methylglyoxal reductase (NADH-dependent)\")","METHYL-GLYOXAL","+","NADH","+","PROTON","<=>","ACETOL","+","NAD"]
["RXN0-5410","1.1.1.-","(\"yghZ\")","(\"L-glyceraldehyde 3-phosphate reductase\")","L-GLYCERALDEHYDE-3-PHOSPHATE","+","NADPH","+","PROTON","-->","GLYCEROL-3P","+","NADP"]
["RXN0-6487","1.1.1.-","(\"yqhD\")","(\"NADP-dependent dehydrogenase\")","HYDROXYPROPANAL","+","NADPH","+","PROTON","<=>","CPD-347","+","NADP"]
["RXN-12898","1.1.1.-","(\"yueD\")","(\"benzil reductase [(<i>S</i>)-benzoin-forming]\")","(<i>S</i>)-benzoin","+","NADP","<=>","benzil","+","NADPH","+","PROTON"]
["RXN-12688","1.1.1.-",null,"(\"3 &beta;-hydroxysteroid dehydrogenase\")",3,"&beta;-hydroxy-7,12-diketocholanate","+","NADP","<=>","3,7,12-trioxo-5&beta;-cholanate","+","NADPH","+","PROTON"]
["RXN-12689","1.1.1.-",null,"(\"3 &beta;-hydroxysteroid dehydrogenase\")","CPD-7235","+","NADP","<=>","3-OXO-5-BETA-CHOLANATE","+","NADPH","+","PROTON"]
["RXN-12687","1.1.1.-",null,"(\"3 &beta;-hydroxysteroid dehydrogenase\")","GLYCYRRHETINATE","+","NADP","<=>","3-OXOGLYCYRRHETINATE","+","NADPH","+","PROTON"]
["RXN-11471","1.1.1.-",null,"(\"3&alpha;-hydroxysteroid dehydrogenase\")","CHOLATE","+","NAD","<->","3-dehydrocholate","+","NADH","+","PROTON"]
["KETOGLUCOSE-REDUCTASE-RXN","1.1.1.-",null,"(\"3-ketoglucose reductase\")","ALPHA-GLUCOSE","+","NADP","<--","3-DEHYDRO-ALPHA-GLUCOSE","+","NADPH","+","PROTON"]
["RXN-9544","1.1.1.-",null,"(\"3-oxo-acyl-CoA reductase\")","CPD-10261","+","NADP","<--","CPD-10260","+","NADPH","+","PROTON"]
["RXN-9367","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"acyclic monoterpene primary alcohol oxidoreductase\")","(6<i>E</i>)-8-hydroxygeraniol","+","NADP","<->","(6<i>E</i>)-8-hydroxygeranial","+","NADPH","+","PROTON"]
["RXN-9368","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"acyclic monoterpene primary alcohol oxidoreductase\")","(6<i>E</i>)-8-hydroxygeraniol","+","NADP","<->","(6<i>E</i>)-8-oxogeraniol","+","NADPH","+","PROTON"]
["RXN-9369","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"NADP-dependent dehydrogenase\")","(6<i>E</i>)-8-hydroxygeranial","+","NADP","-->","(6<i>E</i>)-8-oxogeranial","+","NADPH","+","PROTON"]
["RXN-9370","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"NADP-dependent dehydrogenase\")","(6<i>E</i>)-8-oxogeraniol","+","NADP","<->","(6<i>E</i>)-8-oxogeranial","+","NADPH","+","PROTON"]
["RXN-8053","1.1.1.-",null,"(\"artemisinic aldehyde dehydrogenase\")","CPD-7557","+","NAD(P)H","+","PROTON","-->","CPD-7558","+","NAD(P)+"]
["RXN-12897","1.1.1.-",null,"(\"benzil reductase [(<i>R</i>)-benzoin-forming]\")","(<i>R</i>)-benzoin","+","NADP","<=>","benzil","+","NADPH","+","PROTON"]
["BENZYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.-",null,"(\"benzyl alcohol dehydrogenase\")","3-OH-BENZYL-ALCOHOL","+","NAD","-->","3-OH-BENZALDEHYDE","+","NADH","+","PROTON"]
["RXN-10064","1.1.1.-",null,"(\"F<sub>420</sub>-dependent methylglyoxal reductase\")","LACTALD","+","an oxidized factor F<sub>420</sub>","<--","METHYL-GLYOXAL","+","a reduced cofactor F<sub>420</sub>"]
["RXN-4261","1.1.1.-",null,"(\"isethionate dehydrogenase\")","CPD-3745","+","an oxidized electron acceptor","+","OXYGEN-MOLECULE","+",4,"PROTON","-->","SULFOACETALDEHYDE","+","a reduced electron acceptor","+",2,"WATER"]
["RXN-11939","1.1.1.-",null,"(\"sterone reducatase\")","avenastenone","+","NADPH","+","PROTON","-->","CPD-4125","+","NADP"]
["RXN-11929","1.1.1.-",null,"(\"sterone reducatase\")","cycloeucalenone","+","NADPH","+","PROTON","-->","CYCLOEUCALENOL","+","NADP"]
["RXN-12955","1.1.1.-",null,null,"(-)-<i>endo</i>-fenchol","+","NAD(P)+","<=>","D-fenchone","+","NAD(P)H","+","PROTON"]
["RXN-12956","1.1.1.-",null,null,"(+)-thujan-3-ol","+","NAD(P)+","<=>","(+)-thujan-3-one","+","NAD(P)H","+","PROTON"]
["RXN-12301","1.1.1.-",null,null,"(<i>cis</i>)-crotonaldehyde","+","NADPH","+","PROTON","<=>","(<i>Z</i>)-but-2-enol","+","NADP"]
["RXN-12961","1.1.1.-",null,null,"(6<i>E</i>)-8-oxogeranial","+",2,"NADPH","+",2,"PROTON","<=>","(6<i>E</i>)-8-hydroxygeraniol","+",2,"NADP"]
["RXN-12156","1.1.1.-",null,null,"22-hydroxydocosanoate","+","NADP","-->","22-oxo-docosanoate","+","NADPH","+","PROTON"]
["RXN-12105","1.1.1.-",null,null,"25-DIDEHYDRO-D-GLUCONATE","+","NAD(P)H","+","PROTON","-->","2-keto-L-gulonate","+","NAD(P)+"]
["KETAMID-RXN","1.1.1.-",null,null,"2-KETO-6-ACETAMIDOCAPROATE","+","NAD","+","WATER","-->","5-ACETAMIDOVALERATE","+","NADH","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-12106","1.1.1.-",null,null,"2-keto-L-gulonate","+","NAD(P)H","+","PROTON","-->","L-IDONATE","+","NAD(P)+"]
["RXN-2204","1.1.1.-",null,null,"3-2-METHYLTHIOETHYLMALIC-ACID","-->","2-oxo-5-methylthiopentanoate","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-11920","1.1.1.-",null,null,"3-hydroxy-5-methylhex-4-enoyl-CoA","+","an oxidized electron acceptor","-->","5-methyl-3-oxo-4-hexenoyl-CoA","+","a reduced electron acceptor"]
["RXN-12787","1.1.1.-",null,null,"3-oxo-24-ethyl-26-hydroxy-cholest-4-ene","+","NAD","-->","3-oxo-24-ethyl-26-al-cholest-4-ene","+","NADH","+","PROTON"]
["RXN-12595","1.1.1.-",null,null,"4-hydroxybutyraldehyde","+","NAD(P)H","+","PROTON","<=>","1,4-butanediol","+","NAD(P)+"]
["RXN-12298","1.1.1.-",null,null,"butanal","+","NADPH","+","PROTON","<=>","BUTANOL","+","NADP"]
["KETOGAL-DEHYDROXY-RXN","1.1.1.-",null,null,"CPD-1242","+","NADP","+",3,"PROTON","-->","GALACTOSE","+","NADPH"]
["RXN-12939","1.1.1.-",null,null,"CPD-6481","+","a carboxylate","+","NADP","<=>","a coniferyl ester","+","NADPH","+","PROTON"]
["RXN-11934","1.1.1.-",null,null,"episterone","+","NADPH","+","PROTON","-->","EPISTEROL","+","NADP"]
["RXN-7693","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\" \"ADH1B\")","(\"alcohol dehydrogenase 2\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-7032","+","NAD","<->","CPD-7031","+","NADH","+","PROTON"]
["RXN-7700","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\" \"LePAR1\" \"LePAR2\" \"PAR\")","(\"phenylacetaldehyde reductase\" \"phenylacetaldehyde reductase\" \"phenylacetaldehyde reductase\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-7035","+","NAD","<->","PHENYLACETALDEHYDE","+","NADH","+","PROTON"]
["RXN-7706","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\")","(\"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-7037","+","NAD","<--","CPD-7036","+","NADH","+","PROTON"]
["RXN-7657","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\")","(\"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","ISOBUTANOL","+","NAD","-->","CPD-7000","+","NADH","+","PROTON"]
["RXN3O-4113","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\")","(\"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD3O-4151","+","NAD","<--","HYDRPHENYLAC-CPD","+","NADH","+","PROTON"]
["ALCOHOL-DEHYDROG-RXN","1.1.1.1","(\"ADH1B\" \"ADH2\" \"ADH1\" \"ADH2\" \"adhE\" \"ADH1\" \"ADH1\" \"adh\" \"adhE\" \"adhP\" \"adhE\")","(\"alcohol/aldehyde dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase\" \"NAD-dependent alcohol dehydrogenase\" \"alcohol dehydrogenase / UDP-glucose dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase 2\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase\" \"ethanol dehydrogenase\" \"alcohol dehydrogenase / acetaldehyde dehydrogenase\")","ETOH","+","NAD","<->","ACETALD","+","NADH","+","PROTON"]
["RXN-10781","1.1.1.1","(\"ADH1B\")","(\"alcohol dehydrogenase 2\")","5-HYDROXYINDOLE_ACETALDEHYDE","+","NADH","+","PROTON","-->","CPD-11671","+","NAD"]
["RXN-10915","1.1.1.1","(\"ADH1B\")","(\"alcohol dehydrogenase 2\")","CPD-11497","+","NAD","<->","CPD-11876","+","NADH","+","PROTON"]
["ALCOHOL-DEHYDROG-GENERIC-RXN","1.1.1.1","(\"ADH4\" \"ADH1\" \"ADH2\" \"ADH3\" \"adhE\" \"adhP\" \"adhE\")","(\"alcohol dehydrogenase / acetaldehyde dehydrogenase\" \"ethanol dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase IV\")","a primary alcohol","+","NAD","<->","an aldehyde","+","NADH","+","PROTON"]
["RXN-10911","1.1.1.1","(\"ADH4\")","(\"alcohol dehydrogenase 4\")","CPD-11878","+","NAD","<--","DIHYDROXYPHENYLGLYCOLALDEHYDE","+","NADH","+","PROTON"]
["RXN-7694","1.1.1.1","(\"ADH5\" \"SFA1\" \"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\")","(\"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\")","CPD-7033","+","NAD","<--","METHYLBUT-CPD","+","NADH","+","PROTON"]
["R542-RXN","1.1.1.1","(\"camD\")","(\"5-<i>exo</i>-hydroxycamphor dehydrogenase\")","CPD-863","+","NAD","-->","CPD-864","+","NADH","+","PROTON"]
["RXN-6021","1.1.1.1","(\"gbsB\")","(\"choline dehydrogenase\")","CHOLINE","+","NAD","-->","BETAINE_ALDEHYDE","+","NADH","+","PROTON"]
["RXN-12448","1.1.1.1",null,null,"a secondary alcohol","+","NAD","<=>","a ketone","+","NADH","+","PROTON"]
["RXN-5424","1.1.1.1",null,null,"INDOLE-3-GLYCOL","+","NAD","<--","3-INDOLYLGLYCOLALDEHYDE","+","NADH","+","PROTON"]
["RXN-5444","1.1.1.1",null,null,"INDOLE-3-KETOL","+","NAD","<--","3-INDOLEGLYOXAL","+","NADH","+","PROTON"]
["L-XYLULOSE-REDUCTASE-RXN","1.1.1.10","(\"lxrA\" \"DCXR\")","(\"dicarbonyl reductase / L-xylulose reductase\" \"L-xylulose reductase\")","D-xylitol","+","NADP","<->","L-XYLULOSE","+","NADPH","+","PROTON"]
["RXN-9532","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (<i>R</i>)-3-hydroxydodecanoyl-[acp]","+","NADP","<--","a 3-oxo-dodecanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9633","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (R)-3-hydroxystearoyl-[acp]","+","NADP","<--","a 3-oxo-stearoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9528","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxydecanoyl-[acp]","+","NADP","<--","a 3-oxo-decanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9518","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxyhexanoyl-[acp]","+","NADP","<--","a 3-oxo-hexanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9524","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxyoctanoyl-[acp]","+","NADP","<--","a 3-oxo-octanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9540","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxypalmitoyl-[acp]","+","NADP","<--","a 3-oxo-palmitoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9536","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (3<i>R</i>)-3-hydroxymyristoyl-[acp]","+","NADP","<--","a 3-oxo-myristoyl-[acp]","+","NADPH","+","PROTON"]
["RXN0-2142","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-<i>cis</i>-&Delta;<sup>5</sup>-dodecenoyl-[acp]","+","NADPH","+","PROTON","-->","a 3-hydroxy <i>cis</i> &Delta;<sup>5</sup>-dodecenoyl-[acp]","+","NADP"]
["RXN-10655","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-<i>cis</i>-&Delta;<sup>7</sup>-tetradecenoyl-[acp]","+","NADPH","+","PROTON","-->","a 3-hydroxy <i>cis</i> &Delta;<sup>7</sup>-tetradecenoyl-[acp]","+","NADP"]
["RXN-10659","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-<i>cis</i>-&Delta;<sup>9</sup>-hexadecenoyl-[acp]","+","NADPH","+","PROTON","-->","a 3-hydroxy <i>cis</i> &Delta;<sup>9</sup>-hexadecenoyl-[acp]","+","NADP"]
["RXN-11476","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-glutaryl-[acp] methyl ester","+","NADPH","+","PROTON","-->","a 3-hydroxyglutaryl-[acp] methyl ester","+","NADP"]
["RXN-11480","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-pimelyl-[acp] methyl ester","+","NADPH","+","PROTON","-->","a 3-hydroxypimelyl-[acp] methyl ester","+","NADP"]
["RXN1G-637","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta11,23-3-oxo-C42:2-[acp]","+","NADPH","-->","a cis,cis-delta11,23-3-hydroxyC42:2-[acp]","+","NADP"]
["RXN1G-853","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta11,29-3-oxo-C48:2-[acp]","+","NADPH","-->","a cis,cis-delta11,29-3-hydroxyC48:2-[acp]","+","NADP"]
["RXN1G-203","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta13,25-3-oxo-C44:2-[acp]","+","NADPH","-->","a cis,cis-delta13,25-3-hydroxyC44:2-[acp]","+","NADP"]
["RXN1G-1050","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta13,31-3-oxo-C50:2-[acp]","+","NADPH","-->","a cis,cis-delta13,31-3-hydroxyC50:2-[acp]","+","NADP"]
["RXN1G-481","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta15,27-3-oxo-C46:2-[acp]","+","NADPH","-->","a cis,cis-delta15,27-3-hydroxyC46:2-[acp]","+","NADP"]
["RXN1G-1247","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta15,33-3-oxo-C52:2-[acp]","+","NADPH","-->","a cis,cis-delta15,33-3-hydroxyC52:2-[acp]","+","NADP"]
["RXN1G-717","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta17,29-3-oxo-C48:2-[acp]","+","NADPH","-->","a cis,cis-delta17,29-3-hydroxyC48:2-[acp]","+","NADP"]
["RXN1G-184","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta17,35-3-oxo-C54:2-[acp]","+","NADPH","-->","a cis,cis-delta17,35-3-hydroxyC54:2-[acp]","+","NADP"]
["RXN1G-951","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta19,31-3-oxo-C50:2-[acp]","+","NADPH","-->","a cis,cis-delta19,31-3-hydroxyC50:2-[acp]","+","NADP"]
["RXN1G-409","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta19,37-3-oxo-C56:2-[acp]","+","NADPH","-->","a cis,cis-delta19,37-3-hydroxy-C56:2-[acp]","+","NADP"]
["RXN1G-617","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta21,39-3-oxo-C58:2-[acp]","+","NADPH","-->","a cis,cis-delta21,39-3-hydroxyC58:2-[acp]","+","NADP"]
["RXN1G-408","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta5,17-3-oxo-C36:2-[acp]","+","NADPH","-->","a cis,cis-delta5,17-3-hydroxyC36:2[acp]","+","NADP"]
["RXN1G-182","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta5,23-3-oxo-C42:2-[acp]","+","NADPH","-->","a cis,cis-delta5,23-3-hydroxyC42:2-[acp]","+","NADP"]
["RXN1G-262","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta7,19-3-oxo-C38:2-[acp]","+","NADPH","-->","a cis,cis-delta7,19-3-hydroxyC38:2-[acp]","+","NADP"]
["RXN1G-384","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta7,25-3-oxo-C44:2-[acp]","+","NADPH","-->","a cis,cis-delta7,25-3-hydroxyC44:2-[acp]","+","NADP"]
["RXN1G-252","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta9,21-3-oxo-C40:2-[acp]","+","NADPH","-->","a cis,cis-delta9,21-3-hydroxyC40:2-[acp]","+","NADP"]
["RXN1G-613","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta9,27-3-oxo-C46:2-[acp]","+","NADPH","-->","a cis,cis-delta9,27-3-hydroxyC46:2-[acp]","+","NADP"]
["RXN1G-163","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta11-3-oxo-C30:1-[acp]","+","NADPH","-->","a cis-delta11-3-hydroxyC30:1-[acp]","+","NADP"]
["RXN1G-260","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta13-3-oxo-C32:1-[acp]","+","NADPH","-->","a cis-delta13-3-hydroxyC32:1-[acp]","+","NADP"]
["RXN1G-358","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta15-3-oxo-C34:1-[acp]","+","NADPH","-->","a cis-delta15-3-hydroxyC34:1-[acp]","+","NADP"]
["RXN1G-881","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta17-3-oxo-C36:1-[acp]","+","NADPH","-->","a cis-delta17-3-hydroxyC36:1-[acp]","+","NADP"]
["RXN1G-1053","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta19-3-oxo-C38:1-[acp]","+","NADPH","-->","a cis-delta19-3-hydroxyC38:1-[acp]","+","NADP"]
["RXN1G-287","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta21-3-oxo-C40:1-[acp]","+","NADPH","-->","a cis-delta21-3-hydroxyC40:1-[acp]","+","NADP"]
["RXN1G-72","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta5-3-oxo-C24:1-[acp]","+","NADPH","-->","a cis-delta5-3-hydroxyC24:1-[acp]","+","NADP"]
["RXN1G-364","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta7-3-oxo-C26:1-[acp]","+","NADPH","-->","a cis-delta7-3-hydroxyC26:1-[acp]","+","NADP"]
["RXN1G-240","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta9-3-oxo-C28:1-[acp]","+","NADPH","-->","a cis-delta9-3-hydroxyC28:1-[acp]","+","NADP"]
["RXN1G-157","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","NADPH","+","a 3-oxo-behenoyl-[acp]","-->","a (R)-3-hydroxybehenoyl-[acp]","+","NADP"]
["RXN1G-469","1.1.1.100","(\"fas\")","(\"enoyl-[acp] reductase\")","a 3-oxo-behenoyl-[acp]","+","NADPH","-->","a (R)-3-hydroxybehenoyl-[acp]","+","NADP"]
["RXN-9514","1.1.1.100","(\"FASN\" \"AT1G24360\" \"fas\" \"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\" \"enoyl-[acp] reductase\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"fatty acid synthase\")","an acetoacetyl-[acp]","+","NADPH","+","PROTON","-->","an (<i>R</i>)-3-hydroxybutanoyl-[acp]","+","NADP"]
["3-OXOACYL-ACP-REDUCT-RXN","1.1.1.100","(\"FASN\" \"FAS2\" \"AT1G24360\" \"rhlG\" \"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"fatty acid synthase, &alpha; subunit\" \"fatty acid synthase\")","a (3<i>R</i>)-3-hydroxyacyl-[acp]","+","NADP","<->","a 3-oxoacyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9556","1.1.1.100",null,"(\"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (R)-3-hydroxy-<i>cis</i>-vaccenoyl-[acp]","+","NADP","<--","a 3-oxo-<i>cis</i>-vaccenoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9552","1.1.1.100",null,"(\"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (R)-3-hydroxypetroselinoyl-[acp]","+","NADP","<--","a 3-oxo-petroslinoyl-[acp]","+","NADPH","+","PROTON"]
["ACYLGLYCERONE-PHOSPHATE-REDUCTASE-RXN","1.1.1.101",null,null,"NADP","+","1-PALMITOYLGLYCEROL-3-PHOSPHATE","<=>","NADPH","+","PALMITOYLGLYCERONE-PHOSPHATE","+","PROTON"]
["3-DEHYDROSPHINGANINE-REDUCTASE-RXN","1.1.1.102","(\"TSC10\" \"Kdsr\" \"TSC10A\")","(\"3-ketodihydrosphinganine reductase\" \"3-ketodihydrosphingosine reductase\" \"3-ketosphinganine reductase\" \"3-ketosphinganine reductase\")","a sphinganine (C18)","+","NADP","<--","NADPH","+","DEHYDROSPHINGANINE","+","PROTON"]
["RXN-12642","1.1.1.102","(\"TSC10A\")","(\"3-ketodihydrosphinganine reductase\")","NADP","+","sphinganine (C20)","<=>","NADPH","+","3-dehydrosphinganine (C20)","+","PROTON"]
["RXN-12644","1.1.1.102","(\"TSC10A\")","(\"3-ketosphinganine reductase\" \"3-ketosphinganine reductase\" \"3-ketodihydrosphingosine reductase\" \"3-ketodihydrosphinganine reductase\")","D-erthyro-sphinganine","+","NADP","<=>","NADPH","+","DEHYDROSPHINGANINE","+","PROTON"]
["RXN-12645","1.1.1.102","(\"TSC10A\")","(\"3-ketosphinganine reductase\" \"3-ketosphinganine reductase\" \"3-ketodihydrosphingosine reductase\" \"3-ketodihydrosphinganine reductase\")","L-threo-sphinganine","+","NADP","<=>","NADPH","+","DEHYDROSPHINGANINE","+","PROTON"]
["THREODEHYD-RXN","1.1.1.103","(\"tdh\")","(\"threonine dehydrogenase\")","THR","+","NAD","-->","AMINO-OXOBUT","+","NADH","+",2,"PROTON"]
["4-OXOPROLINE-REDUCTASE-RXN","1.1.1.104",null,null,"NAD","+","<i>trans</i>-4-hydroxy-L-proline","<=>","NADH","+","4-OXOPROLINE","+",2,"PROTON"]
["RXN-12581","1.1.1.105","(\"RDH16\" \"SDR16C5\")","(\"epidermal retinol dehydrogenase 2\" \"retinol dehydrogenase 16\")","an <i>all-trans</i> retinol-[cellular-retinol-binding-protein]","+","NAD","-->","an <i>all-trans</i> retinal-[cellular-retinol-binding-protein]","+","NADH","+","PROTON"]
["RETINOL-DEHYDROGENASE-RXN","1.1.1.105","(\"SDR16C5\" \"RDH16\")","(\"retinol dehydrogenase 16\" \"epidermal retinol dehydrogenase 2\")","<i>all-trans</i>-retinol","+","NAD","-->","<i>all-trans</i>-retinal","+","NADH","+","PROTON"]
["PANTOATE-4-DEHYDROGENASE-RXN","1.1.1.106",null,null,"NAD","+","(R)-pantoate","<=>","NADH","+","CPD-376","+","PROTON"]
["PYRIDOXAL-4-DEHYDROGENASE-RXN","1.1.1.107","(\"pldh-t\")","(\"pyridoxal 4-dehydrogenase\")","PYRIDOXAL","+","NAD","-->","CPD-375","+","NADH","+","PROTON"]
["CARNITINE-3-DEHYDROGENASE-RXN","1.1.1.108","(\"PP0302\")","(\"L-carnitine dehydrogenase\" \"L-carnitine dehydrogenase\" \"L-carnitine dehydrogenase\")","NAD","+","CARNITINE","<->","3-DE-H-CARNITINE","+","NADH","+","PROTON"]
["D-ARABINITOL-4-DEHYDROGENASE-RXN","1.1.1.11","(\"dalD\" \"atlA\" \"mtlD\")","(\"mannitol dehydrogenase / arabitol dehydrogenase\" \"D-arabitol dehydrogenase\" \"D-arabitol dehydrogenase\")","CPD-355","+","NAD","-->","D-XYLULOSE","+","NADH","+","PROTON"]
["INDOLELACTATE-DEHYDROGENASE-RXN","1.1.1.110",null,"(\"indole-3-lactate dehydrogenase\" \"indole-3-lactate dehydrogenase\")","INDOLE_LACTATE","+","NAD","<->","NADH","+","INDOLE_PYRUVATE","+","PROTON"]
["IMILACTDEHYDROG-RXN","1.1.1.111",null,"(\"imidazole-lactate oxidase\" \"imidazol-pyruvate reductase\")","IMIDAZOLE-LACTATE","+","NAD(P)+","<->","IMIDAZOLE-PYRUVATE","+","NAD(P)H","+","PROTON"]
["INDANOL-DEHYDROGENASE-RXN","1.1.1.112",null,null,"1-INDANOL","+","NAD(P)+","<=>","1-INDANONE","+","NAD(P)H","+","PROTON"]
["L-XYLOSE-1-DEHYDROGENASE-RXN","1.1.1.113",null,null,"NADP","+","L-XYLOSE","<=>","NADPH","+","L-XYLONO-14-LACTONE","+","PROTON"]
["APIOSE-1-REDUCTASE-RXN","1.1.1.114",null,null,"NAD","+","CPD-362","<=>","D-apiose","+","NADH"]
["RIBOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.115",null,null,"D-ribose","+","NADP","+","WATER","<=>","NADPH","+","CPD-373","+",2,"PROTON"]
["D-ARABINOSE-1-DEHYDROGENASE-RXN","1.1.1.116",null,null,"D-arabinose","+","NAD","<=>","NADH","+","CPD-356","+","PROTON"]
["RXN-8776","1.1.1.117","(\"araDH\")","(\"D-arabinose 1-dehydrogenase\")","D-arabinose","+","NADP","-->","CPD-356","+","NADPH","+","PROTON"]
["1.1.1.117-RXN","1.1.1.117",null,null,"D-arabinose","+","NAD(P)+","<=>","NAD(P)H","+","CPD-356","+","PROTON"]
["GLUCOSE-1-DEHYDROGENASE-NAD%2b-RXN","1.1.1.118",null,"(\"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\")","GLC","+","NAD","<=>","GLC-D-LACTONE","+","NADH","+","PROTON"]
["GLUCOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.119",null,"(\"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\")","GLC","+","NADP","<=>","GLC-D-LACTONE","+","NADPH","+","PROTON"]
["L-ARABINITOL-4-DEHYDROGENASE-RXN","1.1.1.12","(\"ladA\" \"lad1\")","(\"D-galactitol dehydrogenase / L-arabinitol 4-dehydrogenase\" \"L-arabitol dehydrogenase\")","L-ARABITOL","+","NAD","<->","L-XYLULOSE","+","NADH","+","PROTON"]
["GALACTOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.120",null,null,"NADP","+","GALACTOSE","<=>","NADPH","+","D-GALACTONO-1-4-LACTONE","+","PROTON"]
["ALDOSE-1-DEHYDROGENASE-RXN","1.1.1.121",null,null,"a D-aldose","+","NAD","<=>","a D-aldonolactone","+","NADH","+","PROTON"]
["D-THREO-ALDOSE-1-DEHYDROGENASE-RXN","1.1.1.122",null,null,"a D-<i>threo</i>-aldose","+","NAD","<=>","a D-<i>threo</i>-aldono-1,5-lactone","+","NADH","+","PROTON"]
["SORBOSE-5-DEHYDROGENASE-NADP%2b-RXN","1.1.1.123",null,null,"CPD-9569","+","NADP","<=>","CPD-382","+","NADPH","+","PROTON"]
["FRUCTOSE-5-DEHYDROGENASE-NADP%2b-RXN","1.1.1.124",null,null,"D-fructose","+","NADP","<=>","NADPH","+","CPD-382","+","PROTON"]
["KDUD-RXN","1.1.1.125",null,null,"DE-O-GLUCONATE","+","NAD","<=>","DE-O-K-GLUCONATE","+","NADH","+","PROTON"]
["1.1.1.126-RXN","1.1.1.126",null,null,"2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","NADP","<=>","4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE","+","NADPH","+","PROTON"]
["1.1.1.127-RXN","1.1.1.127","(\"kduD\")","(\"2-dehydro-3-deoxy-D-gluconate 5-dehydrogenase\")","2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","NAD","<->","CPD-343","+","NADH","+","PROTON"]
["L-IDONATE-2-DEHYDROGENASE-RXN","1.1.1.128",null,"(\"L-idonate 5-dehydrogenase\")","NADP","+","L-IDONATE","<=>","5-DEHYDROGLUCONATE","+","NADPH","+","PROTON"]
["L-THREONATE-3-DEHYDROGENASE-RXN","1.1.1.129",null,null,"NAD","+","L-THREONATE","<=>","NADH","+","CPD-363","+","PROTON"]
["1.1.1.13-RXN","1.1.1.13",null,null,"L-ARABITOL","+","NAD","<=>","L-RIBULOSE","+","NADH","+","PROTON"]
["RXN0-703","1.1.1.130","(\"yiaK\")","(\"2,3-diketo-L-gulonate reductase\")","3-KETO-L-GULONATE","+","NAD","<--","2,3-dioxo-L-gulonate","+","NADH","+","PROTON"]
["3-DEHYDRO-L-GULONATE-2-DEHYDROGENASE-RXN","1.1.1.130",null,null,"3-KETO-L-GULONATE","+","NAD(P)+","<=>","2,3-dioxo-L-gulonate","+","NAD(P)H","+","PROTON"]
["MANNURONATE-REDUCTASE-RXN","1.1.1.131",null,null,"NAD(P)+","+","D-MANNONATE","<=>","NAD(P)H","+","CPD-364","+","PROTON"]
["GDP-MANNOSE-6-DEHYDROGENASE-RXN","1.1.1.132","(\"algD\")","(\"GDP-mannose 6-dehydrogenase\" \"GDP-mannose dehydrogenase\")","GDP-MANNOSE","+",2,"NAD","+","WATER","-->","CPD-1828","+",2,"NADH","+",3,"PROTON"]
["DTDPDEHYRHAMREDUCT-RXN","1.1.1.133","(\"rfbD\")","(\"dTDP-4-dehydrorhamnose reductase\")","NADP","+","DTDP-RHAMNOSE","<->","NADPH","+","dTDP-4-dehydro-6-deoxy-&beta;-L-mannose","+","PROTON"]
["1.1.1.134-RXN","1.1.1.134",null,null,"NADP","+","CPD-344","<=>","NADPH","+","dTDP-4-dehydro-6-deoxy-&beta;-L-mannose","+","PROTON"]
["GDP-6-DEOXY-D-TALOSE-4-DEHYDROGENASE-RXN","1.1.1.135","(\"tld\")","(\"GDP-4-keto-6-deoxy-D-mannose reductase\")","NAD(P)+","+","CPD-354","<--","NAD(P)H","+","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","PROTON"]
["1.1.1.136-RXN","1.1.1.136",null,null,2,"NAD","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","WATER","<=>",2,"NADH","+","UDP-N-ACETYL-2-AMINO-D-GLUCURONATE","+",3,"PROTON"]
["RIBITOL-5-PHOSPHATE-2-DEHYDROGENASE-RXN","1.1.1.137",null,null,"NAD(P)+","+","CPD-372","<=>","NAD(P)H","+","RIBULOSE-5P","+","PROTON"]
["MANNITOL-2-DEHYDROGENASE-NADP%2b-RXN","1.1.1.138",null,null,"NADP","+","MANNITOL","<=>","D-fructose","+","NADPH","+","PROTON"]
["RXN-7644","1.1.1.14","(\"NAD-SDH\")","(\"L-iditol 2-dehydrogenase\" \"D-sorbitol dehydrogenase\" \"D-sorbitol dehydrogenase\")","SORBITOL","+","NAD","<->","D-fructose","+","NADH","+","PROTON"]
["L-IDITOL-2-DEHYDROGENASE-RXN","1.1.1.14",null,"(\"D-sorbitol dehydrogenase\" \"L-iditol 2-dehydrogenase\")","CPD-369","+","NAD","<=>","CPD-9569","+","NADH","+","PROTON"]
["SORB6PDEHYDROG-RXN","1.1.1.140","(\"sorD\" \"srlD\" \"srlD\")","(\"sorbitol-6-phosphate dehydrogenase\" \"sorbitol-6-phosphate dehydrogenase\" \"sorbitol-6-phosphate 2-dehydrogenase\")","D-SORBITOL-6-P","+","NAD","<->","FRUCTOSE-6P","+","NADH","+","PROTON"]
["1.1.1.141-RXN","1.1.1.141",null,null,"prostaglandin E<sub>2</sub>","+","NAD","<=>","NADH","+","HYDROXY-915-DIOXOPROSTA-13-ENOATE","+","PROTON"]
["D-PINITOL-DEHYDROGENASE-RXN","1.1.1.142",null,"(\"D-pinitol dehydrogenase\")","2D-5-<i>O</i>-methyl-2,3,5/4,6-pentahydroxycyclohexanone","+","NADPH","+","PROTON","<->","CPD-8046","+","NADP"]
["SEQUOYITOL-DEHYDROGENASE-RXN","1.1.1.143",null,"(\"sequoyitol dehydrogenase\")","2D-5-<i>O</i>-methyl-2,3,5/4,6-pentahydroxycyclohexanone","+","NADH","+","PROTON","<->","5-O-METHYL-MYO-INOSITOL","+","NAD"]
["PERILLYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.144",null,"(\"perillyl alcohol dehydrogenase\")","perillyl alcohol","+","NAD","-->","CPD-1084","+","NADH","+","PROTON"]
["RXN-12693","1.1.1.145","(\"hsd\")","(\"3 &beta;-hydroxysteroid dehydrogenase\")","CHOLESTEROL","+","NAD","-->","cholest-5-en-3-one","+","NADH","+","PROTON"]
["RXN66-342","1.1.1.145","(\"HSD3B2\" \"HSD3B1\" \"hsd\")","(\"3 &beta;-hydroxysteroid dehydrogenase\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","dehydroepiandrosterone","+","NAD","-->","5-androstene-3,17-dione","+","NADH","+","PROTON"]
["RXN66-353","1.1.1.145","(\"HSD3B2\" \"HSD3B1\" \"hsd\")","(\"3 &beta;-hydroxysteroid dehydrogenase\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","PREGNENOLONE","+","NAD","<=>","pregn-5-ene-3,20-dione","+","NADH","+","PROTON"]
["RXN66-350","1.1.1.145","(\"HSD3B2\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","17-&alpha;-hydroxypregnenolone","+","NAD","<=>","NADH","+","pregn-5-ene-3,20-dione-17-ol","+","PROTON"]
["1.1.1.145-RXN","1.1.1.145","(\"HSD3B2\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","a 3&beta;-hydroxy-&delta;<sup>5</sup>-steroid","+","NAD","<=>","a 3-oxo-&delta;<sup>5</sup>-steroid","+","NADH","+","PROTON"]
["RXN-710","1.1.1.145",null,"(\"3&beta;-hydroxysteroid dehydrogenase\")","CPD-708","-->","CPD-698","+",2,"PROTON"]
["RXN-12789","1.1.1.145",null,"(\"sitosterol dehydrogenase\")","CPD-4143","+","NAD","-->","3-oxo-24-ethyl-cholest-5-ene","+","NADH","+","PROTON"]
["RXN-12747","1.1.1.145",null,null,"5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA","+","NADP","<--","3-[(3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA","+","NADPH","+","PROTON"]
["11-BETA-HYDROXYSTEROID-DEHYDROGENASE-RXN","1.1.1.146",null,null,"NADP","+","an 11-&beta;-hydroxysteroid","<=>","NADPH","+","an 11-oxosteroid","+","PROTON"]
["1.1.1.147-RXN","1.1.1.147",null,null,"NAD(P)+","+","16-ALPHA-HYDROXYSTEROID","<=>","NAD(P)H","+","16-OXOSTEROID","+","PROTON"]
["ESTRADIOL-17-ALPHA-DEHYDROGENASE-RXN","1.1.1.148",null,null,"NAD(P)+","+","CPD-351","<=>","NAD(P)H","+","ESTRONE","+","PROTON"]
["1.1.1.149-RXN","1.1.1.149",null,null,"NAD(P)+","+","17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3-","<=>","NAD(P)H","+","17-ALPHA-HYDROXYPROGESTERONE","+","PROTON"]
["D-IDITOL-2-DEHYDROGENASE-RXN","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","CPD-357","+","NAD","<=>","CPD-9570","+","NADH","+","PROTON"]
["RXN-11827","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","D-altritol","+","NAD","<=>","PSICOSE","+","NADH","+","PROTON"]
["RXN-11825","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","D-xylitol","+","NAD","<=>","L-XYLULOSE","+","NADH","+","PROTON"]
["RXN-11826","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","L-sorbitol","+","NAD","<=>","L-fructose","+","NADH","+","PROTON"]
["1.1.1.150-RXN","1.1.1.150",null,null,"NAD","+","PREGNAN-21-OL","<=>","NADH","+","PREGNAN-21-AL","+","PROTON"]
["1.1.1.151-RXN","1.1.1.151",null,null,"NADP","+","PREGNAN-21-OL","<=>","NADPH","+","PREGNAN-21-AL","+","PROTON"]
["1.1.1.152-RXN","1.1.1.152",null,null,"3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE","+","NAD","<=>","5-BETA-ANDROSTANE-317-DIONE","+","NADH","+","PROTON"]
["RXN-8853","1.1.1.153","(\"CT0609\" \"SPR\")","(\"sepiapterin reductase\" \"sepiapterin reductase\")",2,"NADP","+","TETRA-H-BIOPTERIN","<--",2,"NADPH","+","6-PYRUVOYL-5678-TETRAHYDROPTERIN","+",2,"PROTON"]
["SEPIAPTERIN-REDUCTASE-RXN","1.1.1.153","(\"CT0609\" \"SPR\")","(\"sepiapterin reductase\" \"sepiapterin reductase\")","NADP","+","BIOPTERIN","<=>","NADPH","+","CPD-374","+",2,"PROTON"]
["R165-RXN","1.1.1.154","(\"allD\")","(\"ureidoglycolate dehydrogenase\" \"ureidoglycolate dehydrogenase\")","NAD(P)+","+","CPD-1091","-->","NAD(P)H","+","CPD-389","+","PROTON"]
["GLYCEROL-2-DEHYDROGENASE-NADP%2b-RXN","1.1.1.156",null,null,"NADP","+","GLYCEROL","<=>","dihydroxyacetone","+","NADPH","+","PROTON"]
["3-HYDROXYBUTYRYL-COA-DEHYDROGENASE-RXN","1.1.1.157","(\"hbd\")","(\"3-hydroxybutyryl-CoA dehydrogenase\")","S-3-HYDROXYBUTANOYL-COA","+","NADP","<--","ACETOACETYL-COA","+","NADPH","+","PROTON"]
["UDPNACETYLMURAMATEDEHYDROG-RXN","1.1.1.158","(\"murB\" \"murB\" \"murB\")","(\"UDP-<i>N</i>-acetylenolpyruvoylglucosamine reductase\" \"UDP-N-acetylenolpyruvylglucosamine reductase\" \"UDP-N-acetylenolpyruvoylglucosamine reductase\")","NADP","+","UDP-N-ACETYLMURAMATE","<--","NADPH","+","UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE","+","PROTON"]
["7-ALPHA-HYDROXYSTEROID-DEH-RXN","1.1.1.159","(\"hdhA\" \"hdhA\")","(\"7-&alpha;-hydroxysteroid dehydrogenase\" \"7&alpha;-hydroxysteroid dehydrogenase\")","CHOLATE","+","NAD","<->","NADH","+","3&alpha;,12&alpha;-dihydroxy-7-oxo-5&beta;-cholanate","+","PROTON"]
["GALACTITOL-2-DEHYDROGENASE-RXN","1.1.1.16",null,null,"GALACTITOL","+","NAD","<=>","TAGATOSE","+","NADH","+","PROTON"]
["DIHYDROBUNOLOL-DEHYDROGENASE-RXN","1.1.1.160",null,null,"5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET","+","NADP","<=>","5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD","+","NADPH","+","PROTON"]
["CHOLESTANETETRAOL-26-DEHYDROGENASE-RXN","1.1.1.161","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL","+","NAD","-->","3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX","+","NADH","+","PROTON"]
["RXN-9843","1.1.1.161","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","CPD-10586","+","NAD","-->","CPD-10587","+","NADH","+","PROTON"]
["ERYTHRULOSE-REDUCTASE-RXN","1.1.1.162",null,null,"D-threitol","+","NADP","<=>","D-ERYTHRULOSE","+","NADPH","+","PROTON"]
["CYCLOPENTANOL-DEHYDROGENASE-RXN","1.1.1.163","(\"cpnA\")","(\"cyclopentanol dehydrogenase\")","NAD","+","CYCLOPENTANOL","<=>","NADH","+","CYCLOPENTANONE","+","PROTON"]
["HEXADECANOL-DEHYDROGENASE-RXN","1.1.1.164",null,null,"NAD","+","CPD-348","<=>","NADH","+","PALMITALDEHYDE","+","PROTON"]
["2-ALKYN-1-OL-DEHYDROGENASE-RXN","1.1.1.165",null,null,"NAD","+","2-BUTYNE-14-DIOL","<=>","NADH","+","4-HYDROXY-2-BUTYNAL","+","PROTON"]
["1.1.1.166-RXN","1.1.1.166",null,null,"NAD","+","CPD-1944","<=>","NADH","+","CPD-1945","+","PROTON"]
["HYDROXYMALONATE-DEHYDROGENASE-RXN","1.1.1.167",null,null,"HYDROXYMALONATE","+","NAD","<=>","NADH","+","OXOMALONATE","+","PROTON"]
["1.1.1.168-RXN","1.1.1.168",null,"(\"oxopantoyl lactone reductase\")","PANTOYL-LACTONE","+","NADP","<--","2-DEHYDROPANTOYL-LACTONE","+","NADPH","+","PROTON"]
["2-DEHYDROPANTOATE-REDUCT-RXN","1.1.1.169","(\"panE\")","(\"2-dehydropantoate 2-reductase\")","(R)-pantoate","+","NADP","<--","2-DEHYDROPANTOATE","+","NADPH","+","PROTON"]
["MANNPDEHYDROG-RXN","1.1.1.17","(\"mtlD\" \"mtlD\" \"mtlD\")","(\"mannitol-1-phosphate 5-dehydrogenase\" \"mannitol-1-phosphate 5-dehydrogenase\" \"mannitol-1-phosphate 5-dehydrogenase\")","MANNITOL-1P","+","NAD","<->","FRUCTOSE-6P","+","NADH","+","PROTON"]
["RXN66-313","1.1.1.170","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\" \"ERG26\" \"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\" \"C-3 sterol dehydrogenase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","CPD-4577","+","NAD(P)+","-->","CPD-4578","+","NAD(P)H","+","CARBON-DIOXIDE"]
["RXN66-318","1.1.1.170","(\"ERG26\" \"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\" \"C-3 sterol dehydrogenase\")","CPD-4702","+","NAD(P)+","-->","CPD-4581","+","NAD(P)H","+","CARBON-DIOXIDE"]
["1.1.1.170-RXN","1.1.1.170","(\"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\")","CPD-5846","+","NAD(P)+","<=>","NAD(P)H","+","CARBON-DIOXIDE","+","4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON"]
["RXN66-18","1.1.1.170","(\"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\")","CPD-8613","+","NAD(P)+","-->","CPD-8614","+","NAD(P)H","+","CARBON-DIOXIDE"]
["RXN66-23","1.1.1.170","(\"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\")","CPD-8619","+","NAD(P)+","-->","CPD-8620","+","CARBON-DIOXIDE","+","NAD(P)H"]
["2-OXOADIPATE-REDUCTASE-RXN","1.1.1.172",null,null,"NAD","+","CPD-333","<=>","NADH","+","2K-ADIPATE","+","PROTON"]
["L-RHAMNOSE-1-DEHYDROGENASE-RXN","1.1.1.173","(\"LRA1\" \"lra1\" \"lra1\")","(\"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\" \"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\" \"NAD+-dependent L-rhamnose 1-dehydrogenase\" \"NAD+-dependent L-rhamnose 1-dehydrogenase\")","L-RHAMNOFURANOSE","+","NAD","<->","L-RHAMNONO-14-LACTONE","+","NADH","+","PROTON"]
["CYCLOHEXANE-12-DIOL-DEHYDROGENASE-RXN","1.1.1.174",null,null,"NAD","+","TRANS-CYCLOHEXANE-12-DIOL","<=>","NADH","+","2-HYDROXYCYCLOHEXAN-1-ONE","+","PROTON"]
["D-XYLOSE-1-DEHYDROGENASE-RXN","1.1.1.175","(\"xylB\")","(\"D-xylose dehydrogenase\")","NAD","+","&alpha;-D-xylopyranose","<=>","NADH","+","CPD-360","+","PROTON"]
["1.1.1.176-RXN","1.1.1.176",null,"(\"12&alpha;-hydroxysteroid dehydrogenase\")","CHOLATE","+","NADP","<->","NADPH","+","CPD-345","+","PROTON"]
["1.1.1.177-RXN","1.1.1.177",null,null,"NADP","+","GLYCEROL-3P","<=>","NADPH","+","GAP","+","PROTON"]
["1.1.1.178-RXN","1.1.1.178","(\"fadB2x\" \"HADH2\")","(\"3-hydroxy-2-methylbutyryl-CoA dehydrogenase\" \"3-hydroxy-2-methylbutyryl-CoA dehydrogenase\")","NAD","+","2-METHYL-3-HYDROXY-BUTYRYL-COA","<->","NADH","+","2-METHYL-ACETO-ACETYL-COA","+","PROTON"]
["D-XYLOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.179",null,null,"NADP","+","&alpha;-D-xylopyranose","<=>","NADPH","+","CPD-360","+","PROTON"]
["MYO-INOSITOL-2-DEHYDROGENASE-RXN","1.1.1.18",null,"(\"<i>myo</i>-inositol 2-dehydrogenase\")","MYO-INOSITOL","+","NAD","-->","CPD-365","+","NADH","+","PROTON"]
["1.1.1.181-RXN","1.1.1.181","(\"Hsd3b7\")","(\"3&beta;-hydroxy-&Delta;<sup>5</sup>-C<sub>27</sub> steroid oxidoreductase\")","CPD-266","+","NAD","-->","CPD-1087","+","NADH","+","PROTON"]
["GERANIOL-DEHYDROGENASE-RXN","1.1.1.183","(\"GEDH1\" \"GEDH\")","(\"geraniol dehydrogenase\" \"geraniol dehydrogenase\" \"NADP-dependent dehydrogenase\")","GERANIOL","+","NADP","-->","GERANIAL","+","NADPH","+","PROTON"]
["CARBONYL-REDUCTASE-NADPH-RXN","1.1.1.184",null,null,"NADP","+","an alcohol","<=>","NADPH","+","a ketone"]
["L-GLYCOL-DEHYDROGENASE-RXN","1.1.1.185",null,null,"NAD(P)+","+","A-L-GLYCOL","<=>","NAD(P)H","+","A-2-HYDROXYCARBONYL-COMPOUND","+","PROTON"]
["DTDP-GALACTOSE-6-DEHYDROGENASE-RXN","1.1.1.186",null,null,2,"NADP","+","DTDP-D-GALACTOSE","+","WATER","<=>",2,"NADPH","+","CPD-361","+",3,"PROTON"]
["GDP-4-DEHYDRO-D-RHAMNOSE-REDUCTASE-RXN","1.1.1.187","(\"rmd\" \"rmd\")","(\"GDP-4-dehydro-<small>D</small>-rhamnose reductase\" \"GDP-4-keto-6-deoxy-D-mannose reductase\")","NAD(P)+","+","CPD-353","<--","NAD(P)H","+","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","PROTON"]
["1.1.1.188-RXN","1.1.1.188",null,null,"prostaglandin F<sub>2&alpha;</sub>","+","NADP","<=>","NADPH","+","prostaglandin D<sub>2</sub>","+","PROTON"]
["PROSTAGLANDIN-E2-9-REDUCTASE-RXN","1.1.1.189",null,null,"prostaglandin F<sub>2&alpha;</sub>","+","NADP","<=>","NADPH","+","prostaglandin E<sub>2</sub>","+","PROTON"]
["GLUCURONATE-REDUCTASE-RXN","1.1.1.19","(\"Akr1a4\")","(\"aldo-keto reductase family 1, member A4 (aldehyde reductase)\")","L-GULONATE","+","NADP","<--","GLUCURONATE","+","NADPH","+","PROTON"]
["1.1.1.190-RXN","1.1.1.190","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\")","(\"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-341","+","NAD","<--","NADH","+","INDOLE_ACETALDEHYDE","+","PROTON"]
["1.1.1.191-RXN","1.1.1.191",null,null,"CPD-341","+","NADP","<=>","NADPH","+","INDOLE_ACETALDEHYDE","+","PROTON"]
["LONG-CHAIN-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.192",null,null,2,"NAD","+","a long-chain alcohol","+","WATER","<=>",2,"NADH","+","a long chain carboxylate","+",3,"PROTON"]
["RIBOFLAVINSYNREDUC-RXN","1.1.1.193","(\"ribD\")","(\"fused diaminohydroxyphosphoribosylaminopyrimidine deaminase / 5-amino-6-(5-phosphoribosylamino)uracil reductase\")","5-amino-6-(5-phospho-D-ribitylamino)uracil","+","NADP","<--","CPD-1086","+","NADPH","+","PROTON"]
["RXN-2602","1.1.1.194",null,"(\"cinnamyl alcohol dehydrogenase\")","CONIFERYL-ALCOHOL","+","NADP","<--","CONIFERYL-ALDEHYDE","+","NADPH","+","PROTON"]
["RXN-1102","1.1.1.195","(\"AtCAD4\" \"AtCAD5\")","(\"cinnamyl alcohol dehydrogenase\" \"cinnamyl alcohol dehydrogenase\")","COUMARALDEHYDE","+","NADPH","+","PROTON","-->","4-coumaryl alcohol","+","NADP"]
["RXN-11654","1.1.1.195","(\"AtCAD5\" \"AtCAD4\")","(\"cinnamyl alcohol dehydrogenase\" \"cinnamyl alcohol dehydrogenase\")","CONIFERYL-ALCOHOL","+","NADP","<--","CONIFERYL-ALDEHYDE","+","NADPH","+","PROTON"]
["RXN-1125","1.1.1.195","(\"AtCAD5\")","(\"cinnamyl alcohol dehydrogenase\")","SINAPALDEHYDE","+","NADPH","+","PROTON","-->","SINAPYL-ALCOHOL","+","NADP"]
["CINNAMYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.195",null,null,"CINNAMYL-ALC","+","NADP","<=>","CINNAMALDEHYDE","+","NADPH","+","PROTON"]
["1.1.1.196-RXN","1.1.1.196",null,null,"NADP","+","prostaglandin D<sub>2</sub>","<=>","NADPH","+","5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS","+","PROTON"]
["1.1.1.197-RXN","1.1.1.197",null,null,"NADP","+","ALPROSTADIL","<=>","NADPH","+","13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1","+","PROTON"]
["%2b-BORNEOL-DEHYDROGENASE-RXN","1.1.1.198",null,null,"NAD","+","CPD-1903","<=>","CPD-862","+","NADH","+","PROTON"]
["1.1.1.199-RXN","1.1.1.199",null,null,"CPD-7411","+","NADH","+",2,"PROTON","<=>","CPD-7412","+","NAD"]
["RXN-10717","1.1.1.2","(\"AKR1A1\")","(\"aldehyde reductase\")","INDOLE_ACETALDEHYDE","+","NADPH","+","PROTON","-->","CPD-341","+","NADP"]
["ALCOHOL-DEHYDROGENASE-NADPORNOP%2b-RXN","1.1.1.2","(\"yqhD\")","(\"NADP-dependent dehydrogenase\")","an alcohol","+","NADP","<=>","an aldehyde","+","NADPH","+","PROTON"]
["RXN-12484","1.1.1.2",null,"(\"NADP-dependent dehydrogenase\")","ETOH","+","NADP","<=>","ACETALD","+","NADPH","+","PROTON"]
["GLUCURONOLACTONE-REDUCTASE-RXN","1.1.1.20",null,null,"L-GULONO-1-4-LACTONE","+","NADP","<=>","D-GLUCURONOLACTONE","+","NADPH","+","PROTON"]
["ALDOSE-6-PHOSPHATE-REDUCTASE-NADPH-RXN","1.1.1.200","(\"A6PR\")","(\"sorbitol-6-phosphate dehydrogenase\")","D-SORBITOL-6-P","+","NADP","<->","GLC-6-P","+","NADPH","+","PROTON"]
["RXN-11470","1.1.1.201",null,"(\"7&beta;-hydroxysteroid dehydrogenase\")","3&alpha;,12&alpha;-dihydroxy-7-oxo-5&beta;-cholanate","+","NADPH","+","PROTON","<->","7-epicholate","+","NADP"]
["1.1.1.201-RXN","1.1.1.201",null,null,"a 7-&beta;-hydroxysteroid","+","NADP","<=>","a 7-oxosteroid","+","NADPH","+","PROTON"]
["13-PROPANEDIOL-DEHYDROGENASE-RXN","1.1.1.202","(\"dhaT\" \"dhaT\" \"dhaT\" \"dhaT\")","(\"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\")","NAD","+","CPD-347","<->","NADH","+","HYDROXYPROPANAL","+","PROTON"]
["URONATE-DEHYDROGENASE-RXN","1.1.1.203","(\"udh\" \"udh\")","(\"uronate dehydrogenase\" \"uronate dehydrogenase\")","D-GALACTURONATE","+","NAD","+","WATER","-->","NADH","+","D-GALACTARATE","+",2,"PROTON"]
["IMP-DEHYDROG-RXN","1.1.1.205","(\"IMPDH\" \"IMPDH1\" \"IMPDH2\" \"guaB\")","(\"IMP dehydrogenase\" \"inosine-5'-monophosphate dehydrogenase 2\" \"inosine-5'-monophosphate dehydrogenase 1\" \"IMP dehydrogenase\" \"inosine-5'-monophosphate dehydrogenase\" \"IMP dehydrogenase\")","IMP","+","NAD","+","WATER","<->","XMP","+","NADH","+","PROTON"]
["TROPINE-DEHYDROGENASE-RXN","1.1.1.206","(\"TR-I\")","(\"tropinone reductase\" \"tropinone reductase (TR-I)\")","NADP","+","TROPINE","<->","NADPH","+","TROPINONE","+","PROTON"]
[{"$error":"#NAME?"},"1.1.1.207","(\"MNR\" \"MMR\" \"SDR1\")","(\"aldehyde reductase (cytosolic)\" \"menthol dehydrogenase\" \"neomenthol dehydrogenase\")","NADP","+","(-)-menthol","<--","CPD-1909","+","NADPH","+","PROTON"]
["%2b-NEOMENTHOL-DEHYDROGENASE-RXN","1.1.1.208","(\"MNR\" \"MMR\" \"SDR1\")","(\"aldehyde reductase (cytosolic)\" \"menthol dehydrogenase\" \"neomenthol dehydrogenase\")","NADP","+","CPD-1905","<--","NADPH","+","CPD-1909","+","PROTON"]
["1.1.1.209-RXN","1.1.1.209",null,null,"ANDROSTERONE","+","NAD(P)+","<=>","CPD-342","+","NAD(P)H","+","PROTON"]
["RXN-8772","1.1.1.21","(\"larA\" \"xyl1\")","(\"aldose reductase\" \"L-arabinose reductase\")","L-ARABITOL","+","NADP","<->","L-arabinose","+","NADPH","+","PROTON"]
["RXN-12078","1.1.1.21","(\"xyl1\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldose reductase\")","GALACTITOL","+","NADP","<->","GALACTOSE","+","NADPH","+","PROTON"]
["ALDEHYDE-REDUCTASE-RXN","1.1.1.21",null,null,"an alditol","+","NAD(P)+","<=>","an aldose","+","NAD(P)H","+","PROTON"]
["1.1.1.210-RXN","1.1.1.210","(\"AKR4C8\" \"AKR4C9\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"aldo-keto reductase family 4 member C9\" \"aldo-keto reductase family 4 member C8\")","ALPHA-ANDROSTAN-3BETA17BETA-DIOL","+","NADP","<=>","5-&alpha;-dihydrotestosterone","+","NADPH","+","PROTON"]
["1.1.1.211-RXN","1.1.1.211",null,null,"a (3<i>S</i>)-3-hydroxyacyl-CoA","+","NAD","<=>","a 3-oxoacyl-CoA","+","NADH","+","PROTON"]
["1.1.1.212-RXN","1.1.1.212",null,null,"a (3<i>R</i>)-3-hydroxyacyl-[acp]","+","NAD","<=>","a 3-oxoacyl-[acp]","+","NADH","+","PROTON"]
["RXN-12264","1.1.1.213","(\"AKR1C2\" \"DHRS9\" \"RDH16\")","(\"retinol dehydrogenase 16\" \"retinol dehydrogenase 9\" \"3&alpha; hydroxysteroid dehydrogenase III\")","5-&alpha;-androstan-3&alpha;,17&beta;-diol","+","NAD(P)+","<=>","5-&alpha;-dihydrotestosterone","+","NAD(P)H","+","PROTON"]
["1.1.1.213-RXN","1.1.1.213","(\"AKR1C2\")","(\"3&alpha; hydroxysteroid dehydrogenase III\")","ANDROSTERONE","+","NAD(P)+","<=>","CPD-342","+","NAD(P)H","+","PROTON"]
["RXN-9796","1.1.1.213","(\"Akr1c9\")","(\"3&alpha;-hydroxysteroid dehydrogenase (A-specific)\")","CPD-10503","+","NAD(P)H","+","PROTON","-->","5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP","+","NAD(P)+"]
["RXN-9841","1.1.1.213","(\"Akr1c9\")","(\"3&alpha;-hydroxysteroid dehydrogenase (A-specific)\")","CPD-10548","+","NAD(P)H","+","PROTON","-->","CPD-7238","+","NAD(P)+"]
["DEHYDROPANTLACRED-RXN","1.1.1.214",null,"(\"2-dehydropantoyl-lactone reductase (B-specific)\")","PANTOYL-LACTONE","+","NADP","<->","2-DEHYDROPANTOYL-LACTONE","+","NADPH","+","PROTON"]
["1.1.1.215-RXN","1.1.1.215","(\"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\")","NADP","+","GLUCONATE","<->","2-keto-D-gluconate","+","NADPH","+","PROTON"]
["FARNESOL-DEHYDROGENASE-RXN","1.1.1.216","(\"SDR-1\")","(\"NADP+-dependent farnesol dehydrogenase 1\" \"farnesol dehydrogenase\" \"NADP-dependent dehydrogenase\")","NADP","+","(<i>2E,6E</i>)-farnesol","<->","NADPH","+","(2<i>E</i>,6<i>E</i>)-farnesal","+","PROTON"]
["1.1.1.217-RXN","1.1.1.217",null,null,"NADP","+","BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA","<=>","NADPH","+","BENZYL-2-METHYL-3-OXOBUTANOATE","+","PROTON"]
["MORPHINE-6-DEHYDROGENASE-RXN","1.1.1.218","(\"COR1.1\")","(\"codeinone reductase\")","NAD(P)+","+","MORPHINE","<->","NAD(P)H","+","MORPHINONE","+","PROTON"]
["RXN-600","1.1.1.219","(\"TT3\")","(\"dihydroflavonol 4-reductase\" \"dihydroflavonol 4-reductase\")","CPD-474","+","NADPH","+",2,"PROTON","-->","CPD-590","+","NADP"]
["DIHYDROKAEMPFEROL-4-REDUCTASE-RXN","1.1.1.219","(\"TT3\")","(\"dihydroflavonol 4-reductase\" \"dihydroflavonol 4-reductase\")","DIHYDROKAEMPFEROL-CMPD","+","NADPH","+",2,"PROTON","-->","LEUCOPELARGONIDIN-CMPD","+","NADP"]
["RXN-7784","1.1.1.219",null,"(\"dihydroflavonol 4-reductase\")","CPD-7087","+","NADPH","+",2,"PROTON","-->","CPD-7088","+","NADP"]
["UGD-RXN","1.1.1.22","(\"ADH2\" \"Ugdh\" \"ugd\")","(\"UDP-glucose 6-dehydrogenase\" \"UDP-glucose dehydrogenase\" \"UDP-glucose dehydrogenase\" \"alcohol dehydrogenase / UDP-glucose dehydrogenase\" \"UDP-glucose dehydrogenase\")","UDP-GLUCOSE","+",2,"NAD","+","WATER","-->","UDP-GLUCURONATE","+",2,"NADH","+",3,"PROTON"]
["1.1.1.220-RXN","1.1.1.220",null,"(\"6-pyruvoyltetrahydropterin 2'-reductase\")","NADP","+","6-LACTOYL-5678-TETRAHYDROPTERIN","<--","NADPH","+","6-PYRUVOYL-5678-TETRAHYDROPTERIN","+","PROTON"]
["VOMIFOLIOL-4-DEHYDROGENASE-RXN","1.1.1.221",null,null,"(6<i>S</i>,9<i>R</i>)-vomifoliol","+","NAD","<=>","(6<i>R</i>)-dehydrovomifoliol","+","NADH","+","PROTON"]
["1.1.1.222-RXN","1.1.1.222",null,null,"CPD-2222","+","NAD(P)+","<=>","P-HYDROXY-PHENYLPYRUVATE","+","NAD(P)H","+","PROTON"]
["ISOPIPERITENOL-DEHYDROGENASE-RXN","1.1.1.223","(\"ISPD\")","(\"(-)-carveol dehydrogenase / (-)-isopiperitenol dehydrogenase\")","NAD","+","CPD-263","-->","NADH","+","CPD-1090","+","PROTON"]
["MANNOSE-6-PHOSPHATE-6-REDUCTASE-RXN","1.1.1.224","(\"M6PR\")","(\"mannose 6-phosphate reductase\")","NADP","+","MANNITOL-1P","<--","NADPH","+","D-mannose 6-phosphate","+","PROTON"]
["CHLORDECONE-REDUCTASE-RXN","1.1.1.225",null,null,"NADP","+","CHLORDECONE-ALCOHOL","<=>","CHLORDECONE","+","NADPH","+","PROTON"]
["1.1.1.226-RXN","1.1.1.226",null,null,"4-HYDROXYCYCLOHEXANECARBOXYLATE","+","NAD","<=>","4-OXOCYCLOHEXANECARBOXYLATE","+","NADH","+","PROTON"]
[{"$error":"#NAME?"},"1.1.1.227",null,null,"NAD","+","CPD-1908","<=>","NADH","+","(-)-camphor","+","PROTON"]
["%2b-SABINOL-DEHYDROGENASE-RXN","1.1.1.228",null,null,"NAD","+","(+)-cis-sabinol","<=>","NADH","+","(+)-sabinone","+","PROTON"]
["1.1.1.229-RXN","1.1.1.229",null,null,"NADP","+","DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN","<=>","NADPH","+","DIETHYL-2-METHYL-3-OXOSUCCINATE","+","PROTON"]
["HISTALDEHYD-RXN","1.1.1.23","(\"hisD\" \"HDH\" \"hisD\")","(\"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinol dehydrogenase\")","HISTIDINAL","+","NAD","+","WATER","-->","HIS","+","NADH","+",2,"PROTON"]
["HISTOLDEHYD-RXN","1.1.1.23","(\"hisD\" \"HDH\" \"hisD\")","(\"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinol dehydrogenase\")","HISTIDINOL","+","NAD","-->","HISTIDINAL","+","NADH","+","PROTON"]
["RXN-8001","1.1.1.23",null,null,"HISTIDINOL","+",2,"NAD","+","WATER","<=>","HIS","+",2,"NADH","+",3,"PROTON"]
["1.1.1.230-RXN","1.1.1.230",null,"(\"3&alpha;-hydroxyglycyrrhetinate dehydrogenase\")","3-ALPHA-HYDROXYGLYCYRRHETINATE","+","NADP","<=>","3-OXOGLYCYRRHETINATE","+","NADPH","+","PROTON"]
["1.1.1.231-RXN","1.1.1.231",null,null,"NADP","+","prostaglandin I<sub>2</sub>","<=>","NADPH","+","5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS","+","PROTON"]
["1.1.1.232-RXN","1.1.1.232",null,null,"NAD(P)+","+","CPD-1913","<=>","NAD(P)H","+","15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO","+","PROTON"]
["N-ACYLMANNOSAMINE-1-DEHYDROGENASE-RXN","1.1.1.233",null,null,"an <i>N</i>-acyl-D-mannosamine","+","NAD","+","PROTON","<=>","an <i>N</i>-acyl-D-mannosaminolactone","+","NADH"]
["FLAVANONE-4-REDUCTASE-RXN","1.1.1.234",null,null,"NADP","+","CPD-2042","<=>","NADPH","+","CPD-2043","+","PROTON"]
["8-OXOCOFORMYCIN-REDUCTASE-RXN","1.1.1.235",null,null,"NADP","+","COFORMYCIN","<=>","NADPH","+","8-OXOCOFORMYCIN","+",2,"PROTON"]
["TROPINONE-REDUCTASE-RXN","1.1.1.236","(\"DURTROPR II\" \"trII\" \"sTRII\")","(\"tropinone reductase\" \"tropinone reductase\" \"tropinone reductase\" \"tropinone reductase (TR-II)\" \"tropinone reductase (TR-II)\")","NADP","+","PSEUDOTROPINE","<--","NADPH","+","TROPINONE","+","PROTON"]
["RXN-7632","1.1.1.237","(\"HPPR\")","(\"hydroxyphenylpyruvate reductase\")","34-DIHYDROXYPHENYLPYRUVATE","+","NADPH","+","PROTON","-->","CPD-6982","+","NADP"]
["HYDROXYPHENYLPYRUVATE-REDUCTASE-RXN","1.1.1.237","(\"HPPR\")","(\"hydroxyphenylpyruvate reductase\")","4-HYDROXYPHENYLLACTATE","+","NAD","<--","P-HYDROXY-PHENYLPYRUVATE","+","NADH","+","PROTON"]
["12-BETA-HYDROXYSTEROID-DEHYDROGENASE-RXN","1.1.1.238",null,"(\"12&beta;-hydroxysteroid dehydrogenase\")","NADP","+","12-epicholate","<->","NADPH","+","CPD-345","+","PROTON"]
["1.1.1.239-RXN","1.1.1.239",null,"(\"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NAD","<=>","androst-4-en-3,17-dione","+","NADH","+","PROTON"]
["QUINATE-5-DEHYDROGENASE-RXN","1.1.1.24","(\"qsuD\" \"qutB\")","(\"quinate dehydrogenase\" \"quinate/shikimate dehydrogenase\" \"shikimate dehydrogenase / quinate dehydrogenase\")","QUINATE","+","NAD","-->","DEHYDROQUINATE","+","NADH","+","PROTON"]
["N-ACETYLHEXOSAMINE-1-DEHYDROGENASE-RXN","1.1.1.240",null,"(\"<i>N</i>-acetylhexosamine 1-dehydrogenase\")","<i>N</i>-acetyl-&alpha;-D-glucosamine","+","NAD","+","WATER","<=>","CPD-370","+","NADH","+",2,"PROTON"]
["6-ENDO-HYDROXYCINEOLE-DEHYDROGENASE-RXN","1.1.1.241",null,"(\"6-<i>endo</i>-hydroxycineole dehydrogenase\")","NAD","+","CPD-791","-->","NADH","+","CPD-790","+","PROTON"]
["CARVEOL-DEHYDROGENASE-RXN","1.1.1.243","(\"ISPD\")","(\"(-)-carveol dehydrogenase / (-)-isopiperitenol dehydrogenase\")","CPD-10051","+","NADP","-->","CPD-1089","+","NADPH","+","PROTON"]
["METHANOL-DEHYDROGENASE-RXN","1.1.1.244","(\"mdh\")","(\"NAD-dependent methanol dehydrogenase\")","METOH","+","NAD","-->","FORMALDEHYDE","+","NADH","+","PROTON"]
["CYCLOHEXANOL-DEHYDROGENASE-RXN","1.1.1.245","(\"chnA\")","(\"cyclohexanol dehydrogenase\")","NAD","+","CYCLOHEXANOL","-->","NADH","+","CYCLOHEXANONE","+","PROTON"]
["RXN-3601","1.1.1.246","(\"pVR1\")","(\"pterocarpan synthase\" \"vestitone reductase\")","VESTITONE","+","NADPH","+","PROTON","-->","CPD-3441","+","NADP"]
["RXN-4504","1.1.1.246",null,"(\"pterocarpan synthase\")","2-HYDROXY-23-DIHYDRODAIDZEIN","+","NADPH","+","PROTON","-->","CPD-4402","+","NADP","+","WATER"]
["RXN-3768","1.1.1.246",null,"(\"pterocarpan synthase\")","CPD-3630","+","NADPH","+","PROTON","-->","CPD-3631","+","NADP","+","WATER"]
["PTEROCARPIN-SYNTHASE-RXN","1.1.1.246",null,null,"CPD-3402","+","NADP","+","WATER","<=>","NADPH","+","VESTITONE","+","PROTON"]
["1.1.1.247-RXN","1.1.1.247","(\"COR1.1\")","(\"codeinone reductase\")","NADP","+","CODEINE","<->","NADPH","+","CODEINONE","+","PROTON"]
["1.1.1.248-RXN","1.1.1.248","(\"SALR\")","(\"salutaridine oxidoreductase\")","NADP","+","SALUTARIDINOL","<->","NADPH","+","SALUTARIDINE","+","PROTON"]
["SHIKIMATE-5-DEHYDROGENASE-RXN","1.1.1.25","(\"aroD\" \"ARO1\" \"AT3G06350\" \"aroE\")","(\"shikimate dehydrogenase\" \"shikimate dehydrogenase\" \"pentafunctional AROM polypeptide\" \"shikimate 5-dehydrogenase\" \"shikimate dehydrogenase / quinate dehydrogenase\")","SHIKIMATE","+","NADP","<->","3-DEHYDRO-SHIKIMATE","+","NADPH","+","PROTON"]
["1.1.1.250-RXN","1.1.1.250",null,null,"NAD","+","CPD-355","<=>","NADH","+","D-RIBULOSE","+","PROTON"]
["1.1.1.251-RXN","1.1.1.251",null,null,"NAD","+","GALACTITOL-1-PHOSPHATE","<=>","NADH","+","L-TAGATOSE-6-PHOSPHATE","+","PROTON"]
["1.1.1.252-RXN","1.1.1.252",null,null,"NADP","+","CPD-56","<=>","NADPH","+","TETRAHYD-CPD","+","PROTON"]
["1.1.1.254-RXN","1.1.1.254",null,"(\"D-carnitine dehydrogenase\")","D-CARNITINE","+","NAD","<->","3-DE-H-CARNITINE","+","NADH","+","PROTON"]
["1.1.1.255-RXN","1.1.1.255","(\"MTD\")","(\"mannitol dehydrogenase\")","NAD","+","MANNITOL","<->","MANNOSE","+","NADH","+","PROTON"]
["9-FLUORENOL-DEHYDROGENASE-RXN","1.1.1.256",null,"(\"9-fluorenol dehydrogenase\")",2,"NAD(P)+","+","9FLUORENOL","-->",2,"NAD(P)H","+","9FLUORENONE"]
["SOLDEHYD-RXN","1.1.1.257","(\"tsaC\")","(\"4-carboxybenzyl alcohol dehydrogenase / 4-sulfobenzyl alcohol dehydrogenase\")","4-SULFOBENZYL-ALCOHOL","+","NAD","<->","4-SULFOBENZALDEHYDE","+","NADH","+","PROTON"]
["6-HYDROXYHEXANOATE-OXIDATION-RXN","1.1.1.258","(\"chnD\")","(\"6-hydroxyhexanoate dehydrogenase\")","CPD-102","+","NAD","-->","6-OXO-HEXANOATE","+","NADH","+","PROTON"]
["1.1.1.259-RXN","1.1.1.259",null,null,"3-HYDROXYPIMELYL-COA","+","NAD","-->","NADH","+","3-OXOPIMELOYL-COA","+","PROTON"]
["GLYCOLATE-REDUCTASE-RXN","1.1.1.26",null,null,"GLYCOLLATE","+","NAD","<=>","NADH","+","GLYOX","+","PROTON"]
["1.1.1.260-RXN","1.1.1.260",null,null,"NAD","+","CPD-8169","<=>","6-methyl-5-hepten-2-one","+","NADH","+","PROTON"]
["1.1.1.261-RXN","1.1.1.261","(\"egsA\")","(\"(NAD(P)-dependent glycerol-1-phosphate dehydrogenase\")","NAD(P)+","+","SN-GLYCEROL-1-PHOSPHATE","<--","NAD(P)H","+","DIHYDROXY-ACETONE-PHOSPHATE","+","PROTON"]
["1.1.1.262-RXN","1.1.1.262","(\"pdxA\")","(\"4-hydroxy-L-threonine phosphate dehydrogenase, NAD-dependent\")","4-PHOSPHONOOXY-THREONINE","+","NAD","-->","NADH","+","2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE","+",2,"PROTON"]
["1.1.1.263-RXN","1.1.1.263",null,null,"NADP","+","15-ANHYDRO-D-GLUCITOL","<=>","NADPH","+","15-ANHYDRO-D-FRUCTOSE","+","PROTON"]
["RXN-12107","1.1.1.264","(\"DQ124868\")","(\"L-idonate 5-dehydrogenase\" \"L-idonate 5-dehydrogenase\")","NAD","+","L-IDONATE","<->","NADH","+","5-DEHYDROGLUCONATE","+","PROTON"]
["1.1.1.264-RXN","1.1.1.264","(\"idnD\")","(\"L-idonate 5-dehydrogenase\")","NAD(P)+","+","L-IDONATE","<->","NAD(P)H","+","5-DEHYDROGLUCONATE","+","PROTON"]
["1.1.1.265-RXN","1.1.1.265",null,null,"CPD-7032","+","NAD(P)+","<=>","CPD-7031","+","NAD(P)H","+","PROTON"]
["1.1.1.266-RXN","1.1.1.266",null,null,"DTDP-D-FUCOSE","+","NADP","<=>","dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["DXPREDISOM-RXN","1.1.1.267","(\"DXR\" \"DRL\" \"MEPS\" \"dxr\")","(\"1-deoxy-D-xylulose 5-phosphate reductoisomerase\" \"1-deoxy-D-xylulose 5-phosphate reductoisomerase\" \"1-deoxy-D-ribulose 5-phosphate reductoisomerase\" \"1-deoxy-D-xylulose 5-phosphate reductoisomerase\")","2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE","+","NADP","<->","DEOXYXYLULOSE-5P","+","NADPH","+","PROTON"]
["1.1.1.268-RXN","1.1.1.268","(\"xecD\")","(\"2-(R)-hydroxypropyl-CoM dehydrogenase\")","NAD","+","2-R-HYDROXYPROPYL-COM","-->","2-OXOPROPYL-COM","+","NADH","+","PROTON"]
["1.1.1.269-RXN","1.1.1.269","(\"xecE\")","(\"2-(S)-hydroxypropyl-CoM dehydrogenase\")","NAD","+","2-S-HYDROXYPROPYL-COM","-->","2-OXOPROPYL-COM","+","NADH","+","PROTON"]
["L-LACTATE-DEHYDROGENASE-RXN","1.1.1.27","(\"ldh\" \"ldh\" \"ldh\" \"Ldha\" \"ldh2\" \"ldh\")","(\"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"lactate dehydrogenase / imidazole-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\")","L-LACTATE","+","NAD","<->","PYRUVATE","+","NADH","+","PROTON"]
["RXN3O-4110","1.1.1.270","(\"ERG27\" \"HSD17B7\")","(\"3-keto-steroid reductase\" \"3-keto sterol reductase\")","CPD-4578","+","a reduced electron acceptor","-->","4&alpha;-methyl-zymosterol","+","an oxidized electron acceptor"]
["RXN66-319","1.1.1.270","(\"ERG27\" \"HSD17B7\")","(\"3-keto-steroid reductase\" \"3-keto sterol reductase\")","CPD-4581","+","NADPH","+","PROTON","-->","ZYMOSTEROL","+","NADP"]
["1.1.1.270-RXN","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","4-ALPHA-METHYL-5-ALPHA","+","NADP","<=>","4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON","+","NADPH","+","PROTON"]
["RXN66-314","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-4578","+","NADPH","+","PROTON","-->","4&alpha;-methyl-zymosterol","+","NADP"]
["RXN66-19","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-8614","+","NADPH","+","PROTON","-->","CPD-4184","+","NADP"]
["RXN66-24","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-8620","+","NADPH","+","PROTON","-->","CPD-8621","+","NADP"]
["1.1.1.271-RXN","1.1.1.271","(\"GER1\" \"fcl\")","(\"GDP-fucose synthase\" \"GDP-4-keto-6-deoxymannose-3,5-epimerase-4-reductase\")","NADP","+","GUANOSINE_DIPHOSPHATE_FUCOSE","<--","NADPH","+","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","PROTON"]
["R230-RXN","1.1.1.272","(\"comC\")","(\"(R)-sulfolactate dehydrogenase\" \"(R)-sulfolactate dehydrogenase\")","CPD-367","+","NAD","<->","CPD-380","+","NADH","+","PROTON"]
["RXN-11690","1.1.1.272","(\"comC\")","(\"<i>R</i>-sulfolactate oxidoreductase\")","CPD-367","+","NADP","<->","CPD-380","+","NADPH","+","PROTON"]
["1.1.1.272-RXN","1.1.1.272",null,null,"CPD-367","+","NAD(P)+","<=>","CPD-380","+","NAD(P)H","+","PROTON"]
["1.1.1.273-RXN","1.1.1.273",null,"(\"vellosimine reductase\")","NADP","+","10-DEOXYSARPAGINE","<--","NADPH","+","VELLOSIMINE","+","PROTON"]
["RXN0-1941","1.1.1.274","(\"dkgA\")","(\"methylglyoxal reductase [multifunctional]\")","ETHYL-2-METHYLACETOACETATE","+","NADPH","+","PROTON","<->","ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE","+","NADP"]
["1.1.1.274-RXN","1.1.1.274","(\"dkgB\" \"dkgA\")","(\"methylglyoxal reductase [multifunctional]\" \"4-nitrobenzaldehyde reductase [multifunctional]\")","NADPH","+","25-DIDEHYDRO-D-GLUCONATE","+","PROTON","<->","2-keto-D-gluconate","+","NADP"]
["RXN-9397","1.1.1.275",null,null,"CPD-260","+","NAD","-->","CPD-10037","+","NADH","+","PROTON"]
["RXN0-2201","1.1.1.276","(\"ydfG\")","(\"3-hydroxy acid dehydrogenase\")","SER","+","NADP","<=>","2-AMINOMALONATE-SEMIALDEHYDE","+","NADPH","+",2,"PROTON"]
["1.1.1.277-RXN","1.1.1.277",null,null,"CPD-5961","+","NADP","<=>","CPD-5962","+","NADPH","+","PROTON"]
["1.1.1.278-RXN","1.1.1.278","(\"DHRS9\")","(\"retinol dehydrogenase 9\" \"NADPH:3&alpha;-hydroxysteroid 5&alpha;-oxidoreductase\")","allopregnanolone","+","NADP","<--","5-&alpha;-pregnane-3,20-dione","+","NADPH","+","PROTON"]
["1.2.1.55-RXN","1.1.1.279",null,null,"NADP","+","ETHYL-R-3-HYDROXYHEXANOATE","<=>","NADPH","+","ETHYL-3-OXOHEXANOATE","+","PROTON"]
["DLACTDEHYDROGNAD-RXN","1.1.1.28","(\"ldhD\" \"D-ldh\" \"vanH\" \"ldhA\")","(\"D-lactate dehydrogenase - fermentative\" \"D-lactate dehydrogenase\" \"D-lactate dehydrogenase\" \"D-lactate dehydrogenase\" \"D-lactate dehydrogenase\")","D-LACTATE","+","NAD","<->","PYRUVATE","+","NADH","+","PROTON"]
["1.2.1.56-RXN","1.1.1.280",null,null,"NADP","+","ETHYL-S-3-HYDROXYHEXANOATE","<=>","NADPH","+","ETHYL-3-OXOHEXANOATE","+","PROTON"]
["1.1.1.281-RXN","1.1.1.281",null,null,"CPD-353","+","NAD(P)+","<=>","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","NAD(P)H","+","PROTON"]
["RXN-7967","1.1.1.282","(\"ydiB\")","(\"shikimate dehydrogenase / quinate dehydrogenase\")","QUINATE","+","NAD(P)+","<=>","DEHYDROQUINATE","+","NAD(P)H","+","PROTON"]
["RXN-7968","1.1.1.282","(\"ydiB\")","(\"shikimate dehydrogenase / quinate dehydrogenase\")","SHIKIMATE","+","NAD(P)+","<--","3-DEHYDRO-SHIKIMATE","+","NAD(P)H","+","PROTON"]
["RXN-8636","1.1.1.283","(\"GRE2\")","(\"methylglyoxal reductase (NADPH-dependent)\" \"methylglyoxal reductase (NADPH-dependent)\")","LACTALD","+","NADP","<--","METHYL-GLYOXAL","+","NADPH","+","PROTON"]
["1.1.1.283-RXN","1.1.1.283",null,null,"DL-lactaldehyde","+","NADP","<=>","METHYL-GLYOXAL","+","NADPH","+","PROTON"]
["RXN-2962","1.1.1.284","(\"adhI\" \"flhA\" \"SFA1\" \"frmA\")","(\"formaldehyde dehydrogenase, glutathione-dependent\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"NAD- and glutathione-dependent formaldehyde dehydrogenase\" \"NAD- and glutathione-dependent formaldehyde dehydrogenase\")","S-HYDROXYMETHYLGLUTATHIONE","+","NAD(P)+","<->","CPD-548","+","NAD(P)H","+","PROTON"]
["1.1.1.285-RXN","1.1.1.285","(\"OsDMAS1\" \"hvDMAS1\" \"TaDMAS1\" \"ZmDMAS1\")","(\"deoxymugineic acid synthase\" \"deoxymugineic acid synthase\" \"deoxymugineic acid synthase\" \"deoxymugineic acid synthase\" \"3''-deamino-3''-oxonicotianamine reductase\")","CPD-7227","+","NAD(P)+","<--","CPD-7228","+","NAD(P)H","+","PROTON"]
["RXN-7970","1.1.1.286",null,null,"HOMO-I-CIT","+","NAD","<=>","2K-ADIPATE","+","CARBON-DIOXIDE","+","NADH"]
["RXN-7969","1.1.1.286",null,null,"THREO-DS-ISO-CITRATE","+","NAD","<=>","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","NADH"]
["RXN-7971","1.1.1.287",null,null,"CPD-355","+","NADP","<=>","D-XYLULOSE","+","NADPH","+","PROTON"]
["RXN-7972","1.1.1.287",null,null,"CPD-355","+","NADP","<=>","D-RIBULOSE","+","NADPH","+","PROTON"]
["1.1.1.288-RXN","1.1.1.288","(\"ABA2\")","(\"xanthoxin dehydrogenase\")","CPD-7279","+","NAD","-->","CPD-692","+","NADH","+","PROTON"]
["1.1.1.289-RXN","1.1.1.289",null,null,"SORBITOL","+","NADP","<--","CPD-9569","+","NADPH","+","PROTON"]
["GLYCERATE-DEHYDROGENASE-RXN","1.1.1.29","(\"AT1G68010\")","(\"hydroxypyruvate reductase\" \"hydroxypyruvate reductase Me\" \"hydroxypyruvate reductase\")","D-glycerate","+","NAD","<--","OH-PYR","+","NADH","+","PROTON"]
["ERYTHRON4PDEHYDROG-RXN","1.1.1.290","(\"pdxB\")","(\"erythronate-4-phosphate dehydrogenase\")","ERYTHRONATE-4P","+","NAD","-->","3OH-4P-OH-ALPHA-KETOBUTYRATE","+","NADH","+","PROTON"]
["1.1.1.291-RXN","1.1.1.291","(\"hgd\")","(\"2-(hydroxymethyl)glutarate dehydrogenase\")","CPD-9438","+","NAD","<--","CPD-9437","+","NADH","+","PROTON"]
["1.1.1.292-RXN","1.1.1.292","(\"afr\")","(\"1,5-anhydro-D-fructose reductase\")","CPD-9446","+","NAD(P)+","<=>","15-ANHYDRO-D-FRUCTOSE","+","NAD(P)H","+","PROTON"]
["RXN-7678","1.1.1.294","(\"NYC1\" \"NOL\")","(\"chlorphyll b reductase\" \"chlorophyll b reductase\" \"chlorophyll(ide) <i>b</i> reductase\")","7<sup>1</sup>-hydroxychlorophyll <i>a</i>","+","NAD(P)+","<--","CHLOROPHYLL-B","+","NAD(P)H","+","PROTON"]
["RXN-9290","1.1.1.295","(\"OsMAS\")","(\"momilactone-A synthase\")","CPD-9905","+","NAD(P)+","<=>","CPD-7092","+","NAD(P)H","+","PROTON"]
["RXN-9429","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10026","+","NAD","-->","CPD-10041","+","NADH","+","PROTON"]
["RXN-9424","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10027","+","NAD","-->","(+)-dihydrocarvone","+","NADH","+","PROTON"]
["RXN-9433","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10029","+","NAD","-->","(+)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9392","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10030","+","NAD","-->","(+)-dihydrocarvone","+","NADH","+","PROTON"]
["RXN-9434","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10031","+","NAD","-->","(+)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9426","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10032","+","NAD","-->","(-)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9425","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10033","+","NAD","-->","(-)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9430","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10034","+","NAD","-->","CPD-10041","+","NADH","+","PROTON"]
["RXN-9389","1.1.1.296",null,null,"a dihydrocarveol","+","NAD","<=>","a dihydrocarvone","+","NADH","+","PROTON"]
["RXN-9948","1.1.1.297",null,null,"CPD-10055","+","NAD","<=>","CPD-10058","+","NADH","+","PROTON"]
["RXN-9949","1.1.1.297",null,null,"CPD-8222","+","NAD","<=>","CPD-10057","+","NADH","+","PROTON"]
["RXN-8974","1.1.1.298","(\"Msed_1993\" \"ydfG\" \"rutE\")","(\"predicted malonic semialdehyde reductase\" \"3-hydroxy acid dehydrogenase\" \"NADP-dependent malonate semialdehyde reductase\" \"malonyl CoA reductase\")","3-HYDROXY-PROPIONATE","+","NADP","<--","MALONATE-S-ALD","+","NADPH","+","PROTON"]
["RXN-10813","1.1.1.299","(\"mdh\")","(\"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NAD(P)+","<--","OXALACETIC_ACID","+","NAD(P)H","+","PROTON"]
["HOMOSERDEHYDROG-RXN","1.1.1.3","(\"metL\" \"thrA\")","(\"aspartate kinase / homoserine dehydrogenase\" \"aspartate kinase / homoserine dehydrogenase\")","HOMO-SER","+","NAD(P)+","<--","L-ASPARTATE-SEMIALDEHYDE","+","NAD(P)H","+","PROTON"]
["3-HYDROXYBUTYRATE-DEHYDROGENASE-RXN","1.1.1.30","(\"BDH2\" \"BDH1\")","(\"mitochondrial D-&beta;-hydroxybutyrate dehydrogenase\" \"3-hydroxybutyrate dehydrogenase type 2\")","NAD","+","CPD-335","<->","NADH","+","3-KETOBUTYRATE","+","PROTON"]
["RXN-10841","1.1.1.300","(\"RDH8\" \"RDH10\" \"DHRS3\" \"RDH11\" \"DHRS9\" \"RDH12\")","(\"Retinol dehydrogenase 12\" \"retinol dehydrogenase 9\" \"retinol dehydrogenase 11\" \"retinol dehydrogenase 3\" \"retinol dehydrogenase 10\" \"retinol dehydrogenase 8\")","<i>all-trans</i>-retinol","+","NADP","<--","<i>all-trans</i>-retinal","+","NADPH","+","PROTON"]
["RXN-11106","1.1.1.301","(\"APDH\")","(\"D-arabitol-phosphate dehydrogenase\")","CPD-12079","+","NAD","<=>","XYLULOSE-5-PHOSPHATE","+","NADH","+","PROTON"]
["RXN-10057","1.1.1.302","(\"arfC\" \"RIB7\")","(\"2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate reductase\" \"pyrimidine nucleotide reductase\")","CPD-10809","+","NAD(P)+","<--","2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one","+","NAD(P)H","+","PROTON"]
["RXN-11036","1.1.1.303","(\"BDH1\")","(\"2,3-butanediol dehydrogenase\" \"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\")","CPD-10353","+","NAD","<--","DIACETYL","+","NADH","+","PROTON"]
["RXN-11032","1.1.1.304","(\"budC\" \"budC\")","(\"diacetyl (acetoin) reductase\" \"L-glycol dehydrogenase\" \"[(S)-acetoin forming]-diacetyl reductase [multifunctional]\" \"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\")","CPD-255","+","NAD","<--","DIACETYL","+","NADH","+","PROTON"]
["RXN0-1861","1.1.1.305","(\"arnA\")","(\"UDP-L-Ara4N formyltransferase / UDP-GlcA C-4\\\"-decarboxylase\")","UDP-GLUCURONATE","+","NAD","-->","5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE-","+","CARBON-DIOXIDE","+","NADH"]
["1.2.1.66-RXN","1.1.1.306","(\"mscR\")","(\"mycothiol-dependent formaldehyde dehydrogenase\")","S-HYDROXYMETHYLMYCOTHIOL","+","NAD","-->","CPD1G-121","+","NADH","+","PROTON"]
["RXN-11315","1.1.1.307","(\"XYL1\")","(\"NAD(P)H-dependent D-xylose reductase\")","D-xylitol","+","NAD(P)+","<=>","D-xylose","+","NAD(P)H","+","PROTON"]
["RXN-8773","1.1.1.307","(\"xyrA\" \"xyl1\")","(\"aldose reductase\" \"D-xylose reductase\" \"NAD(P)H-dependent D-xylose reductase\")","D-xylitol","+","NADP","<->","D-xylose","+","NADPH","+","PROTON"]
["RXN-11727","1.1.1.308","(\"hpsN\")","(\"sulfopropanediol 3-dehydrogenase\")","(<i>R</i>)-2,3-dihydroxypropane-1-sulfonate","+",2,"NAD","+","WATER","-->","CPD-367","+",2,"NADH","+",3,"PROTON"]
["RXN-9009","1.1.1.309","(\"fomC\" \"phpC\" \"dhpG\")","(\"phophonoacetaldehyde reductase\" \"phophonoacetaldehyde reductase\" \"phosphonoacetaldehyde reductase\")","CPD-9466","+","NAD","<->","CPD-551","+","NADH","+","PROTON"]
["3-HYDROXYISOBUTYRATE-DEHYDROGENASE-RXN","1.1.1.31","(\"mmsB\")","(\"3-hydroxyisobutyrate dehydrogenase\")","CPD-12175","+","NAD","-->","NADH","+","CH3-MALONATE-S-ALD","+","PROTON"]
["RXN-11689","1.1.1.310","(\"slcC\")","(\"<i>S</i>-sulfolactate dehydrogenase\")","CPD-11799","+","NAD","<->","CPD-380","+","NADH","+","PROTON"]
["RXN-1302","1.1.1.311","(\"ped\")","(\"(S)-1-phenylethanol dehydrogenase\")","(<i>S</i>)-1-phenylethanol","+","NAD","<->","PHENYL","+","NADH","+","PROTON"]
["1.2.1.45-RXN","1.1.1.312","(\"proD\" \"ligC\")","(\"2-hydroxy-4-carboxymuconate-6-semialdehyde dehydrogenase\" \"4-carboxy-2-hydroxymuconate-6-semialdehyde dehydrogenase\")","2-hydroxy-4-carboxymuconate semialdehyde hemiacetal","+","NADP","-->","CPD-184","+","NADPH","+","PROTON"]
["RXN-12148","1.1.1.313","(\"isfD\" \"isfD\")","(\"sulfoacetaldehyde reductase\" \"sulfoacetaldehyde reductase\")","CPD-3745","+","NADP","<--","SULFOACETALDEHYDE","+","NADPH","+","PROTON"]
["RXN-8969","1.1.1.314","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"sesquiterpene dehydrogenase\")","CPD-9411","+","NADP","-->","CPD-9412","+","NADPH","+","PROTON"]
["RXN-8970","1.1.1.314","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"sesquiterpene dehydrogenase\")","CPD-9412","+","NADP","+","WATER","-->","germacra-1(10),4,11(13)-trien-12-oate","+","NADPH","+",2,"PROTON"]
["RXN-12449","1.1.1.314","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\")","CPD-9411","+",2,"NADP","+","WATER","<=>","germacra-1(10),4,11(13)-trien-12-oate","+",2,"NADPH","+",3,"PROTON"]
["RXN-12551","1.1.1.315","(\"RDH5\" \"RDH10\")","(\"retinol dehydrogenase 10\" \"11-<i>cis</i> retinol dehydrogenase\")","an 11-<i>cis</i>-retinol-[retinal-binding protein]","+","NAD","-->","an 11-<i>cis</i>-retinal-[retinal-binding protein]","+","NADH","+","PROTON"]
["RXN-1884","1.1.1.316","(\"AT4G33670\")","(\"L-galactose dehydrogenase\" \"L-galactose dehydrogenase\")","&beta;-L-galactose","+","NAD","-->","CPD-330","+","NADH","+","PROTON"]
["RXNMETA-12673","1.1.1.317","(\"PR\")","(\"perakine reductase\")","raucaffrinoline","+","NADP","<--","perakine","+","NADPH","+","PROTON"]
["MEVALDATE-REDUCTASE-RXN","1.1.1.32",null,null,"NAD","+","MEVALONATE","<=>","NADH","+","MEVALDATE","+","PROTON"]
["MEVALDATE-REDUCTASE-NADPH-RXN","1.1.1.33",null,null,"NADP","+","MEVALONATE","<=>","NADPH","+","MEVALDATE","+","PROTON"]
["1.1.1.34-RXN","1.1.1.34","(\"HMG1\" \"HMG2\" \"HMG1\" \"HMGCR\" \"hmgA\")","(\"3-hydroxy-3-methylglutaryl-coenzyme A reductase\" \"3-hydroxy-3-methylglutaryl-coenzyme A reductase\" \"3-hydroxy-3-methylglutaryl coenzyme A reductase\" \"HMG-CoA reductase 2\" \"HMG-CoA reductase 1\")",2,"NADP","+","MEVALONATE","+","CO-A","<->",2,"NADPH","+","3-HYDROXY-3-METHYL-GLUTARYL-COA","+",2,"PROTON"]
["RXN-10703","1.1.1.35","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","CPD-11527","+","NAD","-->","CPD-11528","+","NADH","+","PROTON"]
["RXN-10698","1.1.1.35","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","NAD","+","CPD-11519","-->","NADH","+","CPD-11520","+","PROTON"]
["RXN-10702","1.1.1.35","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","NAD","+","CPD-11523","-->","NADH","+","CPD-11524","+","PROTON"]
["RXN-11662","1.1.1.35","(\"hbd\")","(\"(<i>S</i>)-3-hydroxybutyryl-CoA dehydrogenase (NAD+)\" \"(<i>S</i>)-3-hydroxybutyryl-CoA dehydrogenase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","S-3-HYDROXYBUTANOYL-COA","+","NAD","<->","ACETOACETYL-COA","+","NADH","+","PROTON"]
["RXN-12570","1.1.1.35","(\"hbd\")","(\"(<i>S</i>)-3-hydroxybutyryl-CoA dehydrogenase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","(<i>S</i>)-3-hydroxyhexanoyl-CoA","+","NAD","<--","3-oxohexanoyl-CoA","+","NADH","+","PROTON"]
["OHACYL-COA-DEHYDROG-RXN","1.1.1.35","(\"MFP-a\" \"AT3G06860\" \"fadB\" \"fadJ\")","(\"FadJ component of anaerobic fatty acid oxidation complex\" \"fatty acid oxidation complex, &alpha; component\" \"enoyl-CoA hydratase\" \"MFP a\" \"multifunctional protein MFP III\" \"multifunctional protein MFP II\" \"multifunctional protein MFP I\")","a (3<i>S</i>)-3-hydroxyacyl-CoA","+","NAD","<->","a 3-oxoacyl-CoA","+","NADH","+","PROTON"]
["RXN0-2044","1.1.1.35","(\"paaH\")","(\"3-hydroxyadipyl-CoA dehydrogenase (NAD+)\")","3-HYDROXYADIPYL-COA","+","NAD","<->","3-KETO-ADIPYL-COA","+","NADH","+","PROTON"]
["RXN-12709","1.1.1.35",null,null,"22-hydroxy-3-oxochol-4-en-24-oyl-CoA","+","NAD","-->","3,22-dioxochol-4-en-24-oyl-CoA","+","NADH","+","PROTON"]
["RXN-12705","1.1.1.35",null,null,"24-hydroxy-3-oxocholest-4-en-26-oyl-CoA","+","NAD","-->","3,24-dioxocholest-4-en-26-oyl-CoA","+","NADH","+","PROTON"]
["RXN-12750","1.1.1.35",null,null,"3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]-3-hydroxypropanoyl-CoA","+","NAD","-->","3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]-3-oxopropanoyl-CoA","+","NADH","+","PROTON"]
["RXN-11245","1.1.1.35",null,null,"CPD-12199","+","NAD","-->","CPD-12200","+","NADH","+","PROTON"]
["RXN-5901","1.1.1.36","(\"phbB\" \"phaB\" \"phbB\")","(\"hydroxyvaleryl-CoA reductase / acetoacetyl-CoA reductase\" \"(<i>R</i>)-3-hydroxybutyryl-CoA dehydrogenase\" \"3-hydroxybutyryl-CoA dehydrogenase\" \"acetoacetyl-CoA reductase\")","CPD-650","+","NADP","<--","ACETOACETYL-COA","+","NADPH","+","PROTON"]
["RXN-12560","1.1.1.36","(\"phbB\")","(\"hydroxyvaleryl-CoA reductase / acetoacetyl-CoA reductase\")","&beta;-ketovaleryl-CoA","+","NADP","+",3,"PROTON","<=>","(<i>R</i>)-3-hydroxyvaleryl-CoA","+","NADPH"]
["RXN-7698","1.1.1.36",null,null,"a long-chain (3<i>R</i>)-3-hydroxyacyl-CoA","+","NADP","<--","a long-chain 3-oxoacyl-CoA","+","NADPH","+","PROTON"]
["BHBDCLOS-RXN","1.1.1.36",null,null,"CPD-650","+","NAD","<=>","ACETOACETYL-COA","+","NADH","+","PROTON"]
["MAL-DEH-GLYOX-RXN","1.1.1.37","(\"AT2G22780\")","(\"malate dehydrogenase\" \"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NAD","-->","OXALACETIC_ACID","+","NADH","+","PROTON"]
["MALATE-DEH-RXN","1.1.1.37","(\"mdh\" \"mdh\" \"MDH1\" \"MDH1\" \"MDH2\" \"AT5G09660\" \"AT2G22780\" \"AT1G53240\" \"mdh\")","(\"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"mitochondrial malate dehydrogenase\" \"malate dehydrogenase\" \"cytosolic malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase (NAD-linked)\" \"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NAD","<->","OXALACETIC_ACID","+","NADH","+","PROTON"]
["MALIC-NAD-RXN","1.1.1.38","(\"maeA\")","(\"malate dehydrogenase, NAD-requiring\")","MAL","+","NAD","-->","NADH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["1.1.1.39-RXN","1.1.1.39",null,null,"MAL","+","NAD","<=>","NADH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["RR-BUTANEDIOL-DEHYDROGENASE-RXN","1.1.1.4","(\"BDH1\")","(\"(R-acetoin forming)-(R,R)-2,3-butanediol dehydrogenase\" \"2,3-butanediol dehydrogenase\")","BUTANEDIOL","+","NAD","<->","CPD-10353","+","NADH","+","PROTON"]
["RXN-11034","1.1.1.4","(\"BDH1\")","(\"2,3-butanediol dehydrogenase\")","CPD-12004","+","NAD","<->","CPD-255","+","NADH","+","PROTON"]
["RXN-11035","1.1.1.4","(\"budC\")","(\"diacetyl (acetoin) reductase\" \"[(S)-acetoin forming]-diacetyl reductase [multifunctional]\")","CPD-12004","+","NAD","<->","CPD-10353","+","NADH","+","PROTON"]
["MALIC-NADP-RXN","1.1.1.40","(\"me1\" \"maeB\")","(\"malate dehydrogenase\" \"malate dehydrogenase (oxaloacetate-decarboxylating) (NADP+)\")","MAL","+","NADP","-->","NADPH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["ISOCITRATE-DEHYDROGENASE-NAD%2b-RXN","1.1.1.41","(\"IDH1\" \"IDH2\" \"IDH-V\" \"IDH-II\")","(\"NAD+-dependent isocitrate dehydrogenase\" \"isocitrate dehydrogenase [NAD]\")","THREO-DS-ISO-CITRATE","+","NAD","-->","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","NADH"]
["ISOCITDEH-RXN","1.1.1.42","(\"icd\" \"icd1\" \"icd\" \"IDH2\" \"IDH1\" \"cICDH\" \"icd\" \"idh\" \"icd\")","(\"isocitrate dehydrogenase\" \"isocitrate dehydrogenase\" \"isocitrate dehydrogenase, NADP\" \"NADP+-dependent isocitrate dehydrogenase\" \"cytosolic NADP(+)-dependent isocitrate dehydrogenase\" \"mitochondrial NADP(+)-dependent isocitrate dehydrogenase\" \"isocitrate dehydrogenase (NADP-dependent)\" \"isocitrate dehydrogenase\" \"isocitrate dehydrogenase\")","THREO-DS-ISO-CITRATE","+","NADP","<->","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","NADPH"]
["1.1.1.43-RXN","1.1.1.43",null,"(\"2-keto-6-phosphogluconate reductase\")","CPD-2961","+","NAD(P)+","<--","CPD-339","+","NAD(P)H","+","PROTON"]
["6PGLUCONDEHYDROG-RXN","1.1.1.44","(\"gndA\" \"gnd\" \"gnd\")","(\"6-phosphogluconate dehydrogenase (decarboxylating)\" \"6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\")","CPD-2961","+","NAD(P)+","-->","RIBULOSE-5P","+","CARBON-DIOXIDE","+","NAD(P)H"]
["RXN-3341","1.1.1.44","(\"gndA\")","(\"NAD+-dependent 6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\" \"6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\")","CPD-2961","+","NAD","-->","RIBULOSE-5P","+","CARBON-DIOXIDE","+","NADH"]
["RXN-9952","1.1.1.44",null,"(\"6-phosphogluconate dehydrogenase (decarboxylating)\" \"6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\")","CPD-2961","+","NADP","<=>","RIBULOSE-5P","+","CARBON-DIOXIDE","+","NADPH"]
["L-GULONATE-3-DEHYDROGENASE-RXN","1.1.1.45","(\"CRYL1\")","(\"L-gulonate 3-dehydrogenase\")","NAD","+","L-GULONATE","<->","NADH","+","3-KETO-L-GULONATE","+","PROTON"]
["RXN-8774","1.1.1.46","(\"araA\")","(\"L-arabinose 1-dehydrogenase\")","L-arabinose","+","NAD(P)+","-->","CPD-368","+","NAD(P)H","+","PROTON"]
["L-ARABINOSE-1-DEHYDROGENASE-RXN","1.1.1.46",null,null,"L-arabinose","+","NAD","<=>","NADH","+","CPD-368","+","PROTON"]
["GLUCOSE-1-DEHYDROGENASE-RXN","1.1.1.47","(\"gdh\" \"gdhIV\" \"gdh\" \"gdh\" \"Ta0897\" \"gdh\")","(\"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\")","GLC","+","NAD(P)+","<->","GLC-D-LACTONE","+","NAD(P)H","+","PROTON"]
["GALACTODEHYDROG-RXN","1.1.1.48","(\"gal\" \"gal\")","(\"D-galactose dehydrogenase\" \"D-galactose dehydrogenase\" \"D-galactose dehydrogenase\" \"galactose dehydrogenase\" \"galactose dehydrogenase\")","NAD","+","GALACTOSE","-->","NADH","+","D-GALACTONO-1-4-LACTONE","+","PROTON"]
["GLU6PDEHYDROG-RXN","1.1.1.49","(\"zwf\" \"zwf\" \"zwf\")","(\"glucose 6-phosphate-1-dehydrogenase\" \"glucose-6-phosphate 1-dehydrogenase\" \"glucose-6-phosphate dehydrogenase\")","GLC-6-P","+","NADP","<->","6-phospho-D-glucono-1,5-lactone","+","NADPH","+","PROTON"]
["1.1.1.50-RXN","1.1.1.50","(\"hsdA\")","(\"3&alpha;-hydroxysteroid dehydrogenase/carbonyl reductase\")","ANDROSTERONE","+","NAD(P)+","-->","CPD-342","+","NAD(P)H","+","PROTON"]
["1.1.1.51-RXN","1.1.1.51","(\"hsd\")","(\"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NAD(P)+","-->","androst-4-en-3,17-dione","+","NAD(P)H","+","PROTON"]
["1.1.1.52-RXN","1.1.1.52",null,null,"CPD-7235","+","NAD","<=>","3-OXO-5-BETA-CHOLANATE","+","NADH","+","PROTON"]
["1.1.1.53-RXN","1.1.1.53",null,null,"ANDROSTAN-3-ALPHA17-BETA-DIOL","+","NAD","<=>","17-BETA-HYDROXYANDROSTAN-3-ONE","+","NADH","+","PROTON"]
["ALLYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.54","(\"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\")","ALLYL-ALCOHOL","+","NADP","-->","ACROLEIN","+","NADPH","+","PROTON"]
["LACTALDEHYDE-REDUCTASE-NADPH-RXN","1.1.1.55",null,"(\"NADP-dependent dehydrogenase\")","NADP","+","PROPANE-1-2-DIOL","<=>","NADPH","+","LACTALD","+","PROTON"]
["RIBITOL-2-DEHYDROGENASE-RXN","1.1.1.56","(\"rtlA\" \"rbtD\")","(\"ribitol dehydrogenase\" \"ribitol dehydrogenase\" \"ribitol dehydrogenase\")","RIBITOL","+","NAD","-->","D-RIBULOSE","+","NADH","+","PROTON"]
["MANNONOXIDOREDUCT-RXN","1.1.1.57","(\"uxuB\")","(\"D-mannonate oxidoreductase\")","NAD","+","D-MANNONATE","<->","FRUCTURONATE","+","NADH","+","PROTON"]
["ALTRO-OXIDOREDUCT-RXN","1.1.1.58","(\"uxaB\")","(\"altronate oxidoreductase\")","NAD","+","D-ALTRONATE","<->","NADH","+","D-TAGATURONATE","+","PROTON"]
["3-HYDROXYPROPIONATE-DEHYDROGENASE-RXN","1.1.1.59","(\"dddA\")","(\"3-hydroxypropionate dehydrogenase\")","3-HYDROXY-PROPIONATE","+","NAD","-->","MALONATE-S-ALD","+","NADH","+","PROTON"]
["GLYCDEH-RXN","1.1.1.6","(\"dhaD\" \"gldA\")","(\"L-1,2-propanediol dehydrogenase / glycerol dehydrogenase\" \"glycerol dehydrogenase\" \"glycerol dehydrogenase\")","GLYCEROL","+","NAD","<->","dihydroxyacetone","+","NADH","+","PROTON"]
["TSA-REDUCT-RXN","1.1.1.60","(\"garR\")","(\"tartronate semialdehyde reductase\")","D-glycerate","+","NAD(P)+","<--","TARTRONATE-S-ALD","+","NAD(P)H","+","PROTON"]
["RXN0-5289","1.1.1.60","(\"glxR\")","(\"tartronate semialdehyde reductase 2\" \"tartronate semialdehyde reductase\")","D-glycerate","+","NAD","<->","TARTRONATE-S-ALD","+","NADH","+","PROTON"]
["4-HYDROXYBUTYRATE-DEHYDROGENASE-RXN","1.1.1.61","(\"4hbD\" \"abfH\" \"yihU\")","(\"succinate semialdehyde reductase\" \"4-hydroxybutyrate dehydrogenase\" \"4-hydroxybutyrate dehydrogenase\")","4-HYDROXY-BUTYRATE","+","NAD","<--","SUCC-S-ALD","+","NADH","+","PROTON"]
["RXN-12084","1.1.1.62","(\"HSD1\")","(\"11&beta;-, 17&beta;-hydroxysteroid dehydrogenase / 17&beta;-ketosteroid reductase\" \"3-keto-steroid reductase\")","CPD-352","+","NADP","<=>","ESTRONE","+","NADPH","+","PROTON"]
["ESTRADIOL-17-BETA-DEHYDROGENASE-RXN","1.1.1.62","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-352","+","NAD(P)+","<--","ESTRONE","+","NAD(P)H","+","PROTON"]
["TESTOSTERONE-17-BETA-DEHYDROGENASE-RXN","1.1.1.63",null,"(\"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NAD","<=>","androst-4-en-3,17-dione","+","NADH","+","PROTON"]
["1.1.1.64-RXN","1.1.1.64","(\"HSD17B3\")","(\"testosterone 17-beta-dehydrogenase 3\" \"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NADP","<--","androst-4-en-3,17-dione","+","NADPH","+","PROTON"]
["PYRIDOXINE-4-DEHYDROGENASE-RXN","1.1.1.65",null,null,"NADP","+","PYRIDOXINE","<=>","NADPH","+","PYRIDOXAL","+","PROTON"]
["OMEGA-HYDROXYDECANOATE-DEHYDROGENASE-RXN","1.1.1.66",null,null,"NAD","+","10-HYDROXYDECANOATE","<=>","NADH","+","10-OXODECANOATE","+","PROTON"]
["MANNITOL-2-DEHYDROGENASE-RXN","1.1.1.67","(\"mtlD\" \"lxr1\")","(\"D-mannitol dehydrogenase\" \"mannitol dehydrogenase\" \"mannitol dehydrogenase / arabitol dehydrogenase\")","NAD","+","MANNITOL","<->","D-fructose","+","NADH","+","PROTON"]
["GLUCONATE-5-DEHYDROGENASE-RXN","1.1.1.69","(\"idnO\")","(\"5-keto-D-gluconate 5-reductase\")","NAD(P)+","+","GLUCONATE","<->","NAD(P)H","+","5-DEHYDROGLUCONATE","+","PROTON"]
["PROPANEDIOL-PHOSPHATE-DEHYDROGENASE-RXN","1.1.1.7",null,null,"12-PROPANEDIOL-1-PHOSPHATE","+","NAD","<=>","HYDROXYACETONE-PHOSPHATE","+","NADH","+","PROTON"]
["ALCOHOL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.71",null,null,"an alcohol","+","NAD(P)+","<=>","an aldehyde","+","NAD(P)H","+","PROTON"]
["RXN-5603","1.1.1.71",null,null,"CPD-341","+","NAD(P)+","<--","INDOLE_ACETALDEHYDE","+","NAD(P)H","+","PROTON"]
["GLYCEROL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.72",null,null,"NADP","+","GLYCEROL","<=>","NADPH","+","GLYCERALD","+","PROTON"]
["OCTANOL-DEHYDROGENASE-RXN","1.1.1.73",null,null,"NAD","+","OCTANOL","<=>","NADH","+","octanal","+","PROTON"]
["AMINOPROPDEHYDROG-RXN","1.1.1.75","(\"gldA\")","(\"L-1,2-propanediol dehydrogenase / glycerol dehydrogenase\")","1-AMINO-PROPAN-2-OL","+","NAD","<--","AMINO-ACETONE","+","NADH","+","PROTON"]
["SS-BUTANEDIOL-DEHYDROGENASE-RXN","1.1.1.76","(\"budC\" \"butA\")","(\"diacetyl (acetoin) reductase\" \"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\" \"L-glycol dehydrogenase\")","CPD-346","+","NAD","<->","CPD-255","+","NADH","+","PROTON"]
["LACTALDREDUCT-RXN","1.1.1.77","(\"fucO\")","(\"L-1,2-propanediol oxidoreductase\")","LACTALD","+","NADH","+","PROTON","<->","PROPANE-1-2-DIOL","+","NAD"]
["RXN-8641","1.1.1.77",null,null,"CPD-8891","+","NAD","<--","CPD-358","+","NADH","+","PROTON"]
["D-LACTALDEHYDE-DEHYDROGENASE-RXN","1.1.1.78",null,"(\"methylglyoxal reductase\" \"methylglyoxal reductase (NADH-dependent)\")","NAD","+","CPD-358","<->","NADH","+","METHYL-GLYOXAL","+","PROTON"]
["GLYOXYLATE-REDUCTASE-NADP%2b-RXN","1.1.1.79","(\"ghrA\" \"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\" \"glyoxylate reductase / hydroxypyruvate reductase\")","GLYCOLLATE","+","NADP","<--","NADPH","+","GLYOX","+","PROTON"]
["1.1.1.8-RXN","1.1.1.8","(\"GPD1\" \"At2G41540\")","(\"glycerol-3-phosphate dehydrogenase (NAD-dependent)\" \"cytoplasmic glycerol-3-phosphate dehydrogenase (NAD+)\" \"glycerol-3-phosphate dehydrogenase, biosynthetic\")","GLYCEROL-3P","+","NAD","<->","DIHYDROXY-ACETONE-PHOSPHATE","+","NADH","+","PROTON"]
["ISOPROPANOL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.80","(\"ADH1B\" \"adh\")","(\"secondary alcohol dehydrogenase\" \"alcohol dehydrogenase 2\")","ISO-PROPANOL","+","NADP","<->","ACETONE","+","NADPH","+","PROTON"]
["RXN0-300","1.1.1.81","(\"ghrA\" \"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\" \"glyoxylate reductase / hydroxypyruvate reductase\" \"hydroxypyruvate reductase Me\" \"hydroxypyruvate reductase\")","D-glycerate","+","NADP","<->","OH-PYR","+","NADPH","+","PROTON"]
["HYDROXYPYRUVATE-REDUCTASE-RXN","1.1.1.81","(\"hprA\" \"hprA\")","(\"hydroxypyruvate reductase\" \"hydroxypyruvate reductase Me\")","NAD(P)+","+","D-glycerate","<->","NAD(P)H","+","OH-PYR","+","PROTON"]
["MALATE-DEHYDROGENASE-NADP%2b-RXN","1.1.1.82","(\"mdh6\")","(\"malate dehydrogenase (NADP -linked)\" \"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NADP","<--","NADPH","+","OXALACETIC_ACID","+","PROTON"]
["1.1.1.83-RXN","1.1.1.83","(\"dmlA\")","(\"D-malate dehydrogenase (decarboxylating)\")","NAD","+","CPD-660","-->","NADH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["DIMETHYLMALATE-DEHYDROGENASE-RXN","1.1.1.84",null,null,"NAD","+","CPD-1088","<=>","NADH","+","CARBON-DIOXIDE","+","2-KETO-ISOVALERATE"]
["3-ISOPROPYLMALDEHYDROG-RXN","1.1.1.85","(\"leuB\" \"MJ0720\" \"leuB\")","(\"3-isopropylmalate dehydrogenase\" \"methylmalate dehydrogenase / 3-isopropylmalate dehydrogenase\" \"&beta;-isopropylmalate dehydrogenase\")","2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE","+","NAD","<->","CPD-7100","+","NADH","+","PROTON"]
["ACETOOHBUTREDUCTOISOM-RXN","1.1.1.86","(\"ilvC\" \"ilvC\" \"ilvC\")","(\"acetohydroxy acid isomeroreductase\" \"2,3-dihydroxy-isovalerate isomeroreductase [multifunctional]\" \"acetohydroxy acid isomeroreductase\")","1-KETO-2-METHYLVALERATE","+","NADP","<->","2-ACETO-2-HYDROXY-BUTYRATE","+","NADPH","+","PROTON"]
["ACETOLACTREDUCTOISOM-RXN","1.1.1.86","(\"ilvC\" \"ilvC\" \"ilvC\")","(\"acetohydroxy acid isomeroreductase\" \"2,3-dihydroxy-isovalerate isomeroreductase [multifunctional]\" \"acetohydroxy acid isomeroreductase\")","2,3-dihydroxy-3-methylbutanoate","+","NADP","<->","(<i>S</i>)-2-acetolactate","+","NADPH","+","PROTON"]
["1.1.1.87-RXN","1.1.1.87","(\"hicdh\" \"LYS12\" \"aksF\")","(\"NAD-dependent <i>threo</i>-isocitrate dehydrogenase\" \"homo-isocitrate dehydrogenase\" \"homoisocitrate dehydrogenase\")","HOMO-I-CIT","+","NAD","-->","2K-ADIPATE","+","CARBON-DIOXIDE","+","NADH"]
["HYDROXYMETHYLGLUTARYL-COA-REDUCTASE-RXN","1.1.1.88","(\"mvaA\")","(\"hydroxymethylglutaryl-CoA reductase\")","MEVALONATE","+",2,"NAD","+","CO-A","-->","3-HYDROXY-3-METHYL-GLUTARYL-COA","+",2,"NADH","+",2,"PROTON"]
["D-XYLULOSE-REDUCTASE-RXN","1.1.1.9","(\"xdhA\" \"xdh1\")","(\"NAD-dependent xylitol dehydrogenase\" \"D-sorbitol dehydrogenase / NAD-xylitol dehydrogenase\" \"NAD+-dependent xylitol dehydrogenase\" \"xylitol dehydrogenase\" \"xylitol dehydrogenase\" \"xylitol dehydrogenase\" \"L-iditol 2-dehydrogenase\" \"D-sorbitol dehydrogenase\")","D-xylitol","+","NAD","<->","D-XYLULOSE","+","NADH","+","PROTON"]
["RXN-662","1.1.1.90","(\"cymB\")","(\"<I>p</I>-cumic alcohol dehydrogenase\")","CPD-1002","+","NAD","<->","CPD-1003","+","NADH","+","PROTON"]
["BENZYL-ALC-DEHYDROGENASE-RXN","1.1.1.90","(\"xylB\" \"ntnD\")","(\"benzyl alcohol dehydrogenase / 4-nitrobenzyl alcohol dehydrogenase\" \"benzyl alcohol dehydrogenase\")","BENZYL-ALCOHOL","+","NAD","<->","BENZALDEHYDE","+","NADH","+","PROTON"]
["RXN-8580","1.1.1.90","(\"xylB\")","(\"benzyl alcohol dehydrogenase\")","3-METHYLBENZYL-ALCOHOL","+","NAD","-->","CPD-8774","+","NADH","+","PROTON"]
["RXN-8581","1.1.1.90","(\"xylB\")","(\"benzyl alcohol dehydrogenase\")","4-METHYLBENZYL-ALCOHOL","+","NAD","-->","CPD-8773","+","NADH","+","PROTON"]
["RXN-9909","1.1.1.90","(\"xylB\")","(\"benzyl alcohol dehydrogenase\")","CPD-10659","+","NAD","-->","CPD-10660","+","NADH","+","PROTON"]
["ARYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.90",null,null,"a phenol","+","NAD","<=>","an aryl aldehyde","+","NADH","+","PROTON"]
["RXN0-5141","1.1.1.91","(\"dkgB\")","(\"4-nitrobenzaldehyde reductase [multifunctional]\")","CPD-703","+","NADPH","+","PROTON","<=>","CPD-702","+","NADP"]
["ARYL-ALCOHOL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.91",null,null,"a phenol","+","NADP","<=>","an aryl aldehyde","+","NADPH","+","PROTON"]
["1.1.1.92-RXN","1.1.1.92",null,null,"NAD(P)+","+","D-glycerate","+","CARBON-DIOXIDE","<=>","NAD(P)H","+","CPD-66","+",2,"PROTON"]
["TARTRATE-DEHYDROGENASE-RXN","1.1.1.93",null,"(\"tartrate dehydrogenase\")","NAD","+","TARTRATE","<->","NADH","+","CPD-66","+","PROTON"]
["RXN-8643","1.1.1.93",null,null,"<i>meso</i>-tartrate","+","NAD","<=>","CPD-66","+","NADH","+","PROTON"]
["GLYC3PDEHYDROGBIOSYN-RXN","1.1.1.94","(\"gpsA\")","(\"glycerol-3-phosphate dehydrogenase, biosynthetic\")","GLYCEROL-3P","+","NAD(P)+","<--","DIHYDROXY-ACETONE-PHOSPHATE","+","NAD(P)H","+","PROTON"]
["PGLYCDEHYDROG-RXN","1.1.1.95","(\"Phgdh\" \"PGDH\" \"serA\")","(\"&alpha;-ketoglutarate reductase / D-3-phosphoglycerate dehydrogenase\" \"3-phosphoglycerate dehydrogenase\" \"3-phosphoglycerate dehydrogenase\")","G3P","+","NAD","<->","3-P-HYDROXYPYRUVATE","+","NADH","+","PROTON"]
["DIIODOPHENYLPYRUVATE-REDUCTASE-RXN","1.1.1.96",null,null,"DIIODO-HYDROXYPHENYL-LACTATE","+","NAD","<=>","DIIODO-4-HYDROXYPHENYLPYRUVATE","+","NADH","+","PROTON"]
["1.1.1.97-RXN","1.1.1.97",null,null,"3-OH-BENZYL-ALCOHOL","+","NADP","<=>","3-OH-BENZALDEHYDE","+","NADPH","+","PROTON"]
["1.1.1.98-RXN","1.1.1.98",null,null,"NAD","+","R-2-HYDROXYSTEARATE","<=>","NADH","+","2-OXOSTEARATE","+","PROTON"]
["1.1.1.99-RXN","1.1.1.99",null,null,"NAD","+","S-2-HYDROXYSTEARATE","<=>","NADH","+","2-OXOSTEARATE","+","PROTON"]
["MANNITOL-DEHYDROGENASE-CYTOCHROME-RXN","1.1.2.2",null,null,"an oxidized cytochrome <i>c</i>","+","MANNITOL","<=>","D-fructose","+","a reduced cytochrome <i>c</i>"]
["L-LACTATE-DEHYDROGENASE-CYTOCHROME-RXN","1.1.2.3","(\"CYB2\")","(\"L-lactate dehydrogenase\")","L-LACTATE","+",2,"an oxidized cytochrome <i>c</i>","-->","PYRUVATE","+",2,"a reduced cytochrome <i>c</i>"]
["D-LACTATE-DEHYDROGENASE-CYTOCHROME-RXN","1.1.2.4","(\"LDHD\")","(\"mitochondrial D-lactate dehydrogenase\")",2,"an oxidized cytochrome <i>c</i>","+","D-LACTATE","-->",2,"a reduced cytochrome <i>c</i>","+","PYRUVATE"]
["1.1.2.5-RXN","1.1.2.5",null,"(\"mitochondrial D-lactate dehydrogenase\")",2,"an oxidized cytochrome <i>c</i>-553","+","D-LACTATE","<=>",2,"a reduced cytochrome <i>c</i>-553","+","PYRUVATE"]
["RXN-11316","1.1.2.6","(\"pvaA\")","(\"polyvinyl alcohol dehydrogenase (cytochrome)\")","polyvinyl alcohol","+","an oxidized cytochrome <i>c</i>","-->","oxidized polyvinyl alcohol","+","a reduced cytochrome <i>c</i>","+","PROTON"]
["RXN-2861","1.1.2.7","(\"mxaF\" \"mxaI\" \"mxaF\" \"moxI\" \"mxaF\" \"mxaI\")","(\"cytochrome <i>c</i>-dependent methanol dehydrogenase\" \"methanol dehydrogenase (cytochrome <i>c</i>)\" \"methanol dehydrogenase (cytochrome <i>c</i>)\")","METOH","+",2,"an oxidized cytochrome <i>c</i><sub>L</sub>","-->","FORMALDEHYDE","+",2,"a reduced cytochrome <i>c</i><sub>L</sub>","+",2,"PROTON"]
["RXN-11332","1.1.2.7","(\"mxaF\" \"mxaI\" \"mxaF\" \"mxaI\" \"mxaF\" \"moxI\")","(\"methanol dehydrogenase (cytochrome <i>c</i>)\" \"methanol dehydrogenase (cytochrome <i>c</i>)\" \"cytochrome <i>c</i>-dependent methanol dehydrogenase\")","a primary alcohol","+",2,"an oxidized cytochrome <i>c</i><sub>L</sub>","<=>","an aldehyde","+",2,"a reduced cytochrome <i>c</i><sub>L</sub>"]
["RXN-11333","1.1.2.8","(\"exaA\")","(\"alcohol dehydrogenase (cytochrome <i>c550</i>)\")","a primary alcohol","+",2,"a reduced cytochrome <i>c550</i>","<=>","an aldehyde","+",2,"a reduced cytochrome <i>c550</i>"]
["RXN-8905","1.1.3.-",null,"(\"alliin oxidase\")","CPD-9298","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-9269","+","HYDROGEN-PEROXIDE"]
["RXN-8910","1.1.3.-",null,"(\"isoalliin oxidase\")","CPD-9298","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-9307","+","HYDROGEN-PEROXIDE"]
["PYRANOSE-OXIDASE-RXN","1.1.3.10","(\"p2ox\")","(\"pyranose oxidase\")","GLC","+","OXYGEN-MOLECULE","<=>","CPD-327","+","HYDROGEN-PEROXIDE"]
["L-SORBOSE-OXIDASE-RXN","1.1.3.11",null,null,"CPD-9569","+","OXYGEN-MOLECULE","<=>","CPD-382","+","HYDROGEN-PEROXIDE"]
["PYRIDOXINE-4-OXIDASE-RXN","1.1.3.12","(\"pno\")","(\"pyridoxine 4-oxidase\")","PYRIDOXINE","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","PYRIDOXAL"]
["METHANOL-OXIDASE-RXN","1.1.3.13","(\"AOD1\")","(\"alcohol oxidase\")","METOH","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","FORMALDEHYDE"]
["ALCOHOL-OXIDASE-RXN","1.1.3.13",null,null,"a primary alcohol","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","an aldehyde"]
["CATECHOL-OXIDASE-DIMERIZING-RXN","1.1.3.14",null,null,4,"CATECHOL","+",3,"OXYGEN-MOLECULE","<=>",2,"CPD-324","+",6,"WATER"]
["RXN-969","1.1.3.15","(\"AT5G06580\" \"AT3G14420\")","(\"glycolate oxidase\" \"glycolate oxidase\")","GLYCOLLATE","+","OXYGEN-MOLECULE","-->","GLYOX","+","HYDROGEN-PEROXIDE"]
["RXN0-5364","1.1.3.15","(\"lhgO\")","(\"L-2-hydroxyglutarate oxidase\")","CPD-381","+","OXYGEN-MOLECULE","-->","2-KETOGLUTARATE","+","HYDROGEN-PEROXIDE"]
["S-2-HYDROXY-ACID-OXIDASE-RXN","1.1.3.15",null,null,"an (<i>S</i>)-2-hydroxyacid","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","a 2-oxo carboxylate","+","PROTON"]
["ECDYSONE-OXIDASE-RXN","1.1.3.16","(\"EO\")","(\"ecdysone oxidase\")","ECDYSONE","+","OXYGEN-MOLECULE","<=>","CPD-331","+","HYDROGEN-PEROXIDE"]
["CHOLINE-OXIDASEII-RXN","1.1.3.17","(\"codA\")","(\"betaine aldehyde oxidase / choline oxidase\")","BETAINE_ALDEHYDE","+","FAD","+","OXYGEN-MOLECULE","+","WATER","+","PROTON","-->","BETAINE","+","HYDROGEN-PEROXIDE","+","FADH2"]
["CHOLINE-OXIDASE-RXN","1.1.3.17","(\"codA\")","(\"betaine aldehyde oxidase / choline oxidase\")","CHOLINE","+","OXYGEN-MOLECULE","-->","BETAINE_ALDEHYDE","+","HYDROGEN-PEROXIDE"]
["SECONDARY-ALCOHOL-OXIDASE-RXN","1.1.3.18",null,null,"a secondary alcohol","+","OXYGEN-MOLECULE","<=>","a ketone","+","HYDROGEN-PEROXIDE"]
["4-HYDROXYMANDELATE-OXIDASE-RXN","1.1.3.19",null,null,"CPD-106","+","OXYGEN-MOLECULE","+","PROTON","<=>","HYDROGEN-PEROXIDE","+","CARBON-DIOXIDE","+","4-HYDROXYBENZALDEHYDE"]
["LONG-CHAIN-ALCOHOL-OXIDASE-RXN","1.1.3.20","(\"AtFAO3\")","(\"long-chain-alcohol oxidase [multifunctional]\")","a long-chain alcohol","+","OXYGEN-MOLECULE","<=>","a long-chain aldehyde","+","HYDROGEN-PEROXIDE"]
["GLYCEROL-3-PHOSPHATE-OXIDASE-RXN","1.1.3.21",null,null,"GLYCEROL-3P","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["THIAMIN-OXIDASE-RXN","1.1.3.23",null,null,"THIAMINE","+","WATER","+",2,"OXYGEN-MOLECULE","<=>","CPD-7101","+",2,"HYDROGEN-PEROXIDE","+","PROTON"]
["HYDROXYPHYTANATE-OXIDASE-RXN","1.1.3.27",null,null,"L-2-HYDROXYPHYTANATE","+","OXYGEN-MOLECULE","<=>","2-OXYPHYTANATE","+","HYDROGEN-PEROXIDE"]
["NUCLEOSIDE-OXIDASE-RXN","1.1.3.28",null,"(\"nucleoside oxidase\")","INOSINE","+","OXYGEN-MOLECULE","<=>","CPD-7102","+","WATER","+","PROTON"]
["RXN-7802","1.1.3.28",null,null,2,"INOSINE","+","OXYGEN-MOLECULE","-->",2,"CPD-328","+",2,"WATER"]
["RXN-7803","1.1.3.28",null,null,2,"CPD-328","+","OXYGEN-MOLECULE","-->",2,"CPD-7102","+",2,"PROTON"]
["N-ACYLHEXOSAMINE-OXIDASE-RXN","1.1.3.29",null,null,"<i>N</i>-acetyl-&beta;-D-glucosamine","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-370","+","HYDROGEN-PEROXIDE","+","PROTON"]
["MALOX-RXN","1.1.3.3",null,"(\"malate oxidase\")","MAL","+","OXYGEN-MOLECULE","<->","OXALACETIC_ACID","+","HYDROGEN-PEROXIDE"]
["POLYVINYL-ALCOHOL-OXIDASE-RXN","1.1.3.30",null,null,"polyvinyl alcohol","+","OXYGEN-MOLECULE","<=>","oxidized polyvinyl alcohol","+","HYDROGEN-PEROXIDE","+",2,"PROTON"]
["1.1.3.37-RXN","1.1.3.37",null,null,"CPD-356","+","OXYGEN-MOLECULE","<=>","CPD-1789","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.1.3.38-RXN","1.1.3.38",null,null,"VANILLYL-ALCOHOL","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","VANILLIN"]
["1.1.3.39-RXN","1.1.3.39",null,null,"ADENOSINE","+",2,"OXYGEN-MOLECULE","+",4,"PROTON","<=>","9-RIBURONOSYLADENINE","+",2,"HYDROGEN-PEROXIDE"]
["GLUCOSE-OXIDASE-RXN","1.1.3.4",null,null,"GLC","+","OXYGEN-MOLECULE","<=>","GLC-D-LACTONE","+","HYDROGEN-PEROXIDE"]
["1.1.3.40-RXN","1.1.3.40",null,null,"MANNITOL","+","OXYGEN-MOLECULE","<=>","MANNOSE","+","HYDROGEN-PEROXIDE"]
["RXN-9926","1.1.3.41","(\"xyoA\")","(\"alditol oxidase\")","an alditol","+","OXYGEN-MOLECULE","<=>","an aldose","+","HYDROGEN-PEROXIDE"]
["1.1.3.41-RXN","1.1.3.41","(\"xyoA\")","(\"alditol oxidase\")","D-xylitol","+","OXYGEN-MOLECULE","<=>","&alpha;-D-xylopyranose","+","HYDROGEN-PEROXIDE"]
["RXN-12674","1.1.3.42",null,null,"prosolanapyrone II","+","OXYGEN-MOLECULE","<=>","prosolanapyrone III","+","HYDROGEN-PEROXIDE"]
["HEXOSE-OXIDASE-RXN","1.1.3.5",null,null,"GLC","+","OXYGEN-MOLECULE","<=>","GLC-D-LACTONE","+","HYDROGEN-PEROXIDE"]
["CHOLESTEROL-OXIDASE-RXN","1.1.3.6","(\"choB\")","(\"cholesterol oxidase\")","CHOLESTEROL","+","OXYGEN-MOLECULE","<=>","CPD-323","+","HYDROGEN-PEROXIDE"]
["RXN-12778","1.1.3.6","(\"choB\")","(\"cholesterol oxidase\")","CHOLESTEROL","+","OXYGEN-MOLECULE","-->","cholest-5-en-3-one","+","HYDROGEN-PEROXIDE"]
["ARYL-ALCOHOL-OXIDASE-RXN","1.1.3.7",null,null,"an aromatic primary alcohol","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","an aryl aldehyde"]
["L-GULONOLACTONE-OXIDASE-RXN","1.1.3.8","(\"Gulo\" \"Gulo\")","(\"gulonolactone (L-) oxidase\" \"L-gulono-&gamma;-lactone oxidase\")","L-GULONO-1-4-LACTONE","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","CPD-329"]
["GALACTOSE-OXIDASE-RXN","1.1.3.9","(\"GaoA\")","(\"galactose oxidase\")","GALACTOSE","+","OXYGEN-MOLECULE","<=>","CPD-155","+","HYDROGEN-PEROXIDE"]
["1.1.4.1-RXN","1.1.4.1",null,null,"2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE","+","OXIDIZED-DITHIOTHREITOL","+","WATER","<=>","DITHIOTHREITOL","+","23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ"]
["1.1.4.2-RXN","1.1.4.2",null,null,"OXIDIZED-DITHIOTHREITOL","+","3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA","+","WATER","<=>","DITHIOTHREITOL","+","23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ"]
["RXN0-6371","1.1.5.-","(\"yliI\")","(\"aldose sugar dehydrogenase\")","an aldose<SUB>[periplasmic space]</SUB>","+","an oxidized electron acceptor<SUB>[periplasmic space]</SUB>","+","H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>","<=>","an aldonate<SUB>[periplasmic space]</SUB>","+","a reduced electron acceptor<SUB>[periplasmic space]</SUB>"]
["GLUCDEHYDROG-RXN","1.1.5.2","(\"gcd\")","(\"glucose dehydrogenase\" \"D-glucose dehydrogenase\")","GLC","+","a ubiquinone","-->","GLC-D-LACTONE","+","a ubiquinol"]
["RXN0-6373","1.1.5.2","(\"gcd\")","(\"glucose dehydrogenase\")","a ubiquinone","+","&beta;-D-glucose<SUB>[periplasmic space]</SUB>","-->","a ubiquinol","+","D-glucono-1,5-lactone<SUB>[periplasmic space]</SUB>"]
["GLYC3PDEHYDROG-RXN","1.1.5.3","(\"glpD\" \"glpA\" \"glpB\" \"glpC\")","(\"glycerol-3-phosphate-dehydrogenase, anaerobic\" \"glycerol 3-phosphate dehydrogenase, aerobic\")","GLYCEROL-3P","+","UBIQUINONE-8","<->","CPD-9956","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["RXN0-5258","1.1.5.3","(\"glpD\")","(\"glycerol 3-phosphate dehydrogenase, aerobic\" \"mitochondrial glycerol-3-phosphate dehydrogenase\" \"glycerol-3-phosphate dehydrogenase\" \"glycerol-3-phosphate-dehydrogenase, anaerobic\")","GLYCEROL-3P","+","a ubiquinone","-->","DIHYDROXY-ACETONE-PHOSPHATE","+","a ubiquinol"]
["RXN0-5260","1.1.5.3","(\"GPD2\" \"AT3g10370\" \"glpA\" \"glpB\" \"glpC\")","(\"glycerol-3-phosphate-dehydrogenase, anaerobic\" \"glycerol-3-phosphate dehydrogenase\" \"mitochondrial glycerol-3-phosphate dehydrogenase\")","an electron-transfer-related quinone","+","GLYCEROL-3P","-->","an electron-transfer-related quinol","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["RXNI-3","1.1.5.4","(\"mqo\")","(\"malate:quinone oxidoreductase\" \"malate:quinone oxidoreductase\")","MAL","+","a menaquinone","-->","OXALACETIC_ACID","+","a menaquinol"]
["MALATE-DEHYDROGENASE-ACCEPTOR-RXN","1.1.5.4","(\"mqo\")","(\"malate:quinone oxidoreductase\")","MAL","+","a quinone","-->","OXALACETIC_ACID","+","a quinol"]
["RXN-11039","1.1.5.5","(\"adhS\" \"adhB\" \"adhA\" \"adhB\")","(\"alcohol dehydrogenase II\" \"alcohol dehydrogenase (quinone)\")","ETOH","+","a ubiquinone","<--","ACETALD","+","a ubiquinol"]
["FORMATEDEHYDROG-RXN","1.1.5.6","(\"fdoG\" \"fdoH\" \"fdoI\" \"fdnG\" \"fdnH\" \"fdnI\")","(\"formate dehydrogenase-N\" \"formate dehydrogenase-O\")","a menaquinone","+","FORMATE","+",2,"PROTON","-->","a menaquinol","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-11237","1.1.5.6",null,null,"FORMATE","+","an electron-transfer-related quinone","<=>","CARBON-DIOXIDE","+","an electron-transfer-related quinol"]
["RXN-11239","1.1.5.7",null,"(\"membrane-bound cyclic alcohol dehydrogenase\")","a cyclic alcohol","+","a quinone","-->","a cyclic ketone","+","a quinol"]
["SHIKIMATE-PQQ-RXN","1.1.5.8","(\"quiA\" \"quiA\")","(\"quinate/shikimate dehydrogenase\" \"quinate-shikimate dehydrogenase\")","SHIKIMATE","+","a quinone","-->","3-DEHYDRO-SHIKIMATE","+","a quinol"]
["1.1.99.25-RXN","1.1.5.8","(\"quiA\")","(\"quinate dehydrogenase\" \"quinate/shikimate dehydrogenase\")","QUINATE","+","a quinone","-->","DEHYDROQUINATE","+","a quinol"]
["RXN-11335","1.1.9.1","(\"qheDH\")","(\"alcohol dehydrogenase (azurin)\")","a primary alcohol","+","an oxidized azurin","<=>","an aldehyde","+","a reduced azurin"]
["RXN-11283","1.1.98.2","(\"fgd1\")","(\"glucose-6-phosphate dehydrogenase (coenzyme-F420)\")","GLC-6-P","+","an oxidized factor F<sub>420</sub>","<=>","6-phospho-D-glucono-1,5-lactone","+","a reduced cofactor F<sub>420</sub>"]
["R221-RXN","1.1.99.-","(\"alkJ\")","(\"octanol dehydrogenase\")","OCTANOL","+","an oxidized electron acceptor","<->","octanal","+","a reduced electron acceptor"]
["R362-RXN","1.1.99.-","(\"ntnD\")","(\"benzyl alcohol dehydrogenase / 4-nitrobenzyl alcohol dehydrogenase\")","CPD-702","+","an oxidized electron acceptor","-->","CPD-703","+","a reduced electron acceptor"]
["MOXXANAU-RXN","1.1.99.-",null,"(\"2-chloroethanol dehydrogenase\")","2-CHLOROETHANOL","+","an oxidized electron acceptor","<->","CHLOROACETALDEHYDE","+","a reduced electron acceptor"]
["MANDELATE-OXY-RXN","1.1.99.-",null,null,"CPD-122","+","an oxidized electron acceptor","<=>","PHENYLGLYOXYLATE","+","a reduced electron acceptor"]
["RXN-11912","1.1.99.-",null,null,"CPD-7980","+","an oxidized electron acceptor","-->","CPD-7986","+","a reduced electron acceptor"]
["CHD-RXN","1.1.99.1","(\"betA\" \"betA\" \"betA\" \"CMO\" \"betA\")","(\"choline dehydrogenase\" \"peroxisomal choline monooxygenase\" \"choline dehydrogenase\" \"choline dehydrogenase\" \"choline dehydrogenase\")","CHOLINE","+","an oxidized electron acceptor","<->","BETAINE_ALDEHYDE","+","a reduced electron acceptor"]
["GLUCOSE-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.10",null,"(\"soluble quinoprotein glucose dehydrogenase\")","GLC","+","an oxidized electron acceptor","<=>","GLC-D-LACTONE","+","a reduced electron acceptor"]
["FRUCTOSE-5-DEHYDROGENASE-RXN","1.1.99.11",null,null,"D-fructose","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","CPD-382"]
["SORBOSE-DEHYDROGENASE-RXN","1.1.99.12",null,null,"an oxidized electron acceptor","+","CPD-9569","<=>","a reduced electron acceptor","+","CPD-382"]
["LACTOSE-DEHYDRO-RXN","1.1.99.13","(\"lacC\" \"lacB\" \"lacA\")","(\"lactose 3-dehydrogenase\" \"D-glucoside-3-dehydrogenase\")","LACTOSE","+","an oxidized electron acceptor","-->","3-KETOLACTOSE","+","a reduced electron acceptor"]
["GLUCOSIDE-3-DEHYDROGENASE-RXN","1.1.99.13",null,"(\"D-glucoside-3-dehydrogenase\")","SUCROSE","+","an oxidized electron acceptor","-->","3'-ketosucrose","+","a reduced electron acceptor"]
["GLYCOLATEDEHYDRO-RXN","1.1.99.14","(\"glcD\" \"glcE\" \"glcF\")","(\"glycolate oxidase\" \"glycolate oxidase\")","an oxidized electron acceptor","+","GLYCOLLATE","<->","a reduced electron acceptor","+","GLYOX"]
["CELLOBIOSE-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.18",null,null,"an oxidized electron acceptor","+","CELLOBIOSE","<=>","a reduced electron acceptor","+","CPD-379"]
["RXN-8645","1.1.99.2","(\"serA\")","(\"&alpha;-ketoglutarate reductase / D-3-phosphoglycerate dehydrogenase\")","2-hydroxyglutarate","+","NAD","<->","2-KETOGLUTARATE","+","NADH","+","PROTON"]
["KETOGLUTREDUCT-RXN","1.1.99.2",null,"(\"2-oxoglutarate reductase\")","2-KETOGLUTARATE","+","NADH","+","PROTON","<->","R-2-HYDROXYGLUTARATE","+","NAD"]
["2-HYDROXYGLUTARATE-DEHYDROGENASE-RXN","1.1.99.2",null,null,"CPD-381","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","2-KETOGLUTARATE"]
["ALKAN-1-OL-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.20",null,null,"a primary alcohol","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","an aldehyde"]
["D-SORBITOL-DEHYDROGENASE-RXN","1.1.99.21","(\"sldA\" \"sldB\")","(\"D-sorbitol dehydrogenase\")","SORBITOL","+","an oxidized electron acceptor","-->","a reduced electron acceptor","+","CPD-9569"]
["GLYCEROL-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.22",null,null,"an oxidized electron acceptor","+","GLYCEROL","<=>","dihydroxyacetone","+","a reduced electron acceptor"]
["HYDROXYACID-OXOACID-TRANSHYDROGENASE-RXN","1.1.99.24",null,null,"CPD-1843","+","2-KETOGLUTARATE","<=>","R-2-HYDROXYGLUTARATE","+","3-KETOBUTYRATE"]
["3-HYDROXYCYCLOHEXANONE-DEHYDROGENASE-RXN","1.1.99.26",null,null,"an oxidized electron acceptor","+","3-HYDROXYCYCLOHEXANONE","<=>","a reduced electron acceptor","+","CYCLOHEXANE-13-DIONE"]
["1.1.99.27-RXN","1.1.99.27",null,null,"PANTOYL-LACTONE","+","an oxidized electron acceptor","<=>","2-DEHYDROPANTOYL-LACTONE","+","a reduced electron acceptor"]
["1.1.99.28-RXN","1.1.99.28","(\"gfo\")","(\"glucose-fructose oxidoreductase\")","D-fructose","+","GLC","-->","GLC-D-LACTONE","+","SORBITOL"]
["RXN-7961","1.1.99.29",null,null,"a pyranose","+","an oxidized electron acceptor","<=>","a 2-dehydropyranose","+","a reduced electron acceptor"]
["RXN-7963","1.1.99.29",null,null,"a pyranose","+","an oxidized electron acceptor","<=>","a 2,3-didehydropyranose","+","a reduced electron acceptor"]
["RXN-7965","1.1.99.29",null,null,"a pyranose","+","an oxidized electron acceptor","<=>","a 3-dehydropyranose","+","a reduced electron acceptor"]
["RXN-7962","1.1.99.29",null,null,"a pyranoside","+","an oxidized electron acceptor","<=>","a 3-dehydropyranoside","+","a reduced electron acceptor"]
["RXN-7966","1.1.99.29",null,null,"a pyranoside","+","an oxidized electron acceptor","<=>","a 3,4-didehydropyranoside","+","a reduced electron acceptor"]
["GLUCONATE-2-DEHYDROGENASE-RXN","1.1.99.3",null,"(\"D-gluconate dehydrogenase\")","an oxidized electron acceptor","+","GLUCONATE","-->","2-keto-D-gluconate","+","a reduced electron acceptor"]
["1.1.99.30-RXN","1.1.99.30",null,null,"a (2<i>R</i>)-hydroxy-carboxylate","+","an oxidized electron acceptor","<=>","a 2-oxo carboxylate","+","a reduced electron acceptor"]
["MANDELATE-DEHYDROGENASE-RXN","1.1.99.31","(\"mdlB\")","(\"(S)-mandelate dehydrogenase\")","CPD-122","+","an oxidized electron acceptor","-->","PHENYLGLYOXYLATE","+","a reduced electron acceptor"]
["RXN-8782","1.1.99.32","(\"BAA13144\")","(\"L-sorbose dehydrogenase, FAD dependent\" \"L-sorbose dehydrogenase / L-sorbosone dehydrogenase\")","CPD-9569","+","an oxidized electron acceptor","-->","L-SORBOSONE","+","a reduced electron acceptor"]
["RXN0-3281","1.1.99.33","(\"fdhF\")","(\"formate dehydrogenase H\")","FORMATE","+","an oxidized electron acceptor","+","PROTON","-->","CARBON-DIOXIDE","+","a reduced electron acceptor"]
["RXN-11334","1.1.99.35","(\"gdhB\")","(\"soluble quinoprotein glucose dehydrogenase\")","D-glucose","+","an oxidized electron acceptor","<=>","GLC-D-LACTONE","+","a reduced electron acceptor"]
["RXN-11454","1.1.99.36","(\"mdo\")","(\"NDMA-dependent alcohol dehydrogenase\" \"NDMA-dependent methanol dehydrogenase\")","ETOH","+","4-nitroso-<i>N,N</i>-dimethylaniline","<=>","ACETALD","+","4-(hydroxylamino)-<i>N,N'</i>-dimethylaniline"]
["RXN-11451","1.1.99.37","(\"mdo\")","(\"NDMA-dependent methanol dehydrogenase\")","METOH","+","4-nitroso-<i>N,N</i>-dimethylaniline","-->","FORMALDEHYDE","+","4-(hydroxylamino)-<i>N,N'</i>-dimethylaniline"]
["DEHYDROGLUCONATE-DEHYDROGENASE-RXN","1.1.99.4",null,null,"2-keto-D-gluconate","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","25-DIDEHYDRO-D-GLUCONATE"]
["D-2-HYDROXY-ACID-DEHYDROGENASE-RXN","1.1.99.6",null,null,"an oxidized electron acceptor","+","D-LACTATE","<=>","a reduced electron acceptor","+","PYRUVATE"]
["LACTATE-MALATE-TRANSHYDROGENASE-RXN","1.1.99.7",null,null,"OXALACETIC_ACID","+","L-LACTATE","<=>","PYRUVATE","+","MAL"]
["PYRIDOXINE-5-DEHYDROGENASE-RXN","1.1.99.9",null,null,"an oxidized electron acceptor","+","PYRIDOXINE","<=>","a reduced electron acceptor","+","CPD-383"]
["1.10.1.1-RXN","1.10.1.1",null,null,"NADP","+","(+/-)-<i>trans</i>-acenaphthene-1,2-diol","<=>","NADPH","+","ACENAPHTHENEQUINONE","+",3,"PROTON"]
["1.10.2.1-RXN","1.10.2.1",null,null,"a ferricytochrome <i>b<sub>5</sub></i>","+","ASCORBATE","<=>","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","CPD-318"]
["1.10.2.2-RXN","1.10.2.2","(\"at1g51980\" \"at3g16480\" \"at3g02090\" \"at5g40810\" \"at3g27240\" \"at5g13440\" \"petC1\" \"petB1\" \"petA1\")","(\"cytochrome bc<sub>1</sub>\" \"ubiquinol-cytochrome <i>c</i> oxidoreductase\")",2,"an oxidized cytochrome <i>c</i>","+","a ubiquinol","<->",2,"a reduced cytochrome <i>c</i>","+","a ubiquinone"]
["RXN0-5266","1.10.3.-","(\"appC\" \"appB\" \"cydA\" \"cydB\")","(\"cytochrome <i>bd</i>-I terminal oxidase\" \"cytochrome <i>bd</i>-II terminal oxidase\")",2,"a ubiquinol","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",2,"a ubiquinone","+",2,"WATER","+",4,"PROTON"]
["RXN-12364","1.10.3.-","(\"LAC17\" \"LAC4\")","(\"laccase\" \"laccase\")",2,"2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate)","-->",2,"2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation","+","e-"]
["RXN-8677","1.10.3.-","(\"PSD_Fi1\")","(\"dirigent protein\")",2,"CONIFERYL-ALCOHOL","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8905","+",2,"WATER"]
["RXN-8719","1.10.3.-",null,"(\"pentagalloylglucose: O2 oxidoreductase\")","12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8949","+",2,"WATER"]
["RXN-8720","1.10.3.-",null,"(\"tellimagrandin II: O2 oxidoreductase\")",2,"CPD-8949","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8950","+",3,"WATER"]
["RXN-8489","1.10.3.-",null,"(\"tyrosinase\")",2,"CPD-8671","+","OXYGEN-MOLECULE","-->",2,"CPD-8672","+",2,"WATER"]
["RXN-8623","1.10.3.-",null,"(\"tyrosinase\")","DOPAMINE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8851","+",2,"WATER"]
["CATECHOL-OXIDASE-RXN","1.10.3.1","(\"ppo\" \"ppo\" \"PPO\")","(\"catechol oxidase\" \"polyphenol oxidase\" \"polyphenol oxidase\")",2,"CATECHOL","+","OXYGEN-MOLECULE","-->",2,"CPD-385","+",2,"WATER"]
["RXN-8332","1.10.3.1",null,"(\"phenolase\")",2,"CPD-8098","+","OXYGEN-MOLECULE","-->",2,"CPD-8094","+",2,"WATER"]
["RXN0-5268","1.10.3.10","(\"cyoD\" \"cyoA\" \"cyoB\" \"cyoC\")","(\"cytochrome <i>bo</i> terminal oxidase\")",2,"a ubiquinol","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",2,"a ubiquinone","+",2,"WATER","+",4,"H+<SUB>[periplasmic space]</SUB>"]
["RXN-12352","1.10.3.11","(\"appC\" \"appB\")","(\"cytochrome <i>bd</i>-II terminal oxidase\")",2,"a ubiquinol","+","OXYGEN-MOLECULE","-->",2,"a ubiquinone","+",2,"WATER"]
["RXN-12164","1.10.3.12","(\"qoxD\" \"qoxC\" \"qoxB\" \"qoxA\")","(\"cytochrome aa3-600 menaquinol oxidase\")",2,"a menaquinol","+","oxygen<SUB>[in]</SUB>","+",4,"H+<SUB>[in]</SUB>","-->",2,"a menaquinone","+",2,"H<SUB>2</SUB>O<SUB>[in]</SUB>","+",4,"H+<SUB>[out]</SUB>"]
["LACCASE-RXN","1.10.3.2","(\"lcc1\")","(\"laccase I\")",4,"a benzenediol","+","OXYGEN-MOLECULE","<=>",4,"a benzosemiquinone","+",2,"WATER"]
["RXN-3541","1.10.3.3","(\"AAO\")","(\"ascorbate oxidase\")",4,"ASCORBATE","+","OXYGEN-MOLECULE","<=>",4,"CPD-318","+",2,"WATER"]
["O-AMINOPHENOL-OXIDASE-RXN","1.10.3.4","(\"griF\")","(\"<i>o</i>-aminophenol oxidase\")",2,"2-AMINOPHENOL","+","OXYGEN-MOLECULE","<=>","ISOPHENOXAZINE","+",2,"WATER","+",2,"PROTON"]
["3-HYDROXYANTHRANILATE-OXIDASE-RXN","1.10.3.5",null,null,"3-HYDROXY-ANTHRANILATE","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","CPD-386"]
["RIFAMYCIN-B-OXIDASE-RXN","1.10.3.6",null,null,"RIFAMYCIN-B","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","HYDROGEN-PEROXIDE","+","RIFAMYCIN-O"]
["PSII-RXN","1.10.3.9","(\"psbX\" \"psbW\" \"psbV\" \"psbU\" \"psbT\" \"psbO\" \"psbN\" \"psbM\" \"psbL\" \"psbK\" \"psbJ\" \"psbI\" \"psbH\" \"psbE\" \"psbF\" \"psbC\" \"psbB\" \"psbA1\" \"psbD\" \"psbS\" \"psbQ\" \"PPD1\" \"PPD2\" \"PPD3\" \"PPD4\" \"PPD5\" \"PPD6\" \"psbI\" \"psbH\" \"psbE\" \"psbC\" \"psbB\" \"psbO\" \"psbR\" \"psbY\" \"psbX\" \"psbW\" \"psbD\" \"psbA\" \"psbA1\" \"psbD1\" \"psbE\" \"psbF\" \"psbB\" \"psbC\" \"psbH\" \"psbM\" \"psbN\" \"psbO\" \"psbT\" \"psbU\" \"psbI\" \"psbJ\" \"psbK\" \"psbL\" \"psbV\" \"psbW\" \"psbX\" \"LHCBM9\" \"LHCBM8\" \"LHCBM7\" \"LHCBM6\" \"LHCBM5\" \"LHCBM4\" \"LHCBM3\" \"LHCBM2\" \"LHCBM1\" \"LHCB5\" \"LHCB4\" \"PSBO\" \"PSBP1\" \"PSBQ\" \"psbT\" \"PsbR\" \"psbM\" \"psbL\" \"psbJ\" \"psbH\" \"psbA\" \"psbD\" \"psbE\" \"psbB\" \"psbC\" \"psbK\" \"PSBW\" \"psbZ\")","(\"Photosystem Q(B) protein\" \"photosystem II\" \"photosystem II\" \"photosystem II\" \"photosystem II\")",4,"h&nu;","+",2,"a plastoquinone","+",2,"WATER","<->",2,"a plastoquinol","+","OXYGEN-MOLECULE"]
["PLASTOQUINOL--PLASTOCYANIN-REDUCTASE-RXN","1.10.9.1","(\"petA\" \"petB\" \"petN\" \"petG\" \"petD\" \"petM\" \"petC\" \"petA\" \"petB\" \"petD\" \"petG\" \"petL\" \"petN\" \"petM\" \"petC\")","(\"Cyt <i>b<sub>6</sub>f</i> complex\" \"cytochrome <i>b</i><sub>6</sub><i>f</i> complex\")","a plastoquinol","+",2,"an oxidized plastocyanin<SUB>[chloroplast thylakoid lumen]</SUB>","-->","a plastoquinone","+",2,"a reduced plastocyanin<SUB>[chloroplast thylakoid lumen]</SUB>"]
["1.10.99.2-RXN","1.10.99.2",null,null,"CPD-7229","+","a quinone","<=>","a quinol","+","CPD-7230"]
["RXN-7984","1.10.99.3","(\"NPQ1\" \"VDE1\" \"VDE\" \"VDE1\")","(\"violaxanthin de-epoxidase\" \"violaxanthin de-epoxidase\" \"antheraxanthin de-epoxidase / violaxanthin de-epoxidase\" \"violaxanthin deepoxidase / antheraxanthin deepoxidase\")","CPD1F-133","+","ASCORBATE","+","PROTON","-->","CPD1F-131","+","L-DEHYDRO-ASCORBATE","+","WATER"]
["RXN-7985","1.10.99.3","(\"NPQ1\" \"VDE1\")","(\"antheraxanthin de-epoxidase / violaxanthin de-epoxidase\" \"violaxanthin deepoxidase / antheraxanthin deepoxidase\")","CPD1F-131","+","ASCORBATE","+","PROTON","-->","CPD1F-130","+","L-DEHYDRO-ASCORBATE","+","WATER"]
["RXN-1064","1.11.-.-",null,"(\"fatty acid peroxygenase (fatty acid hydroperoxide-dependent)\")","a lipid hydroperoxide","+","18-HYDROXYOLEATE","-->","910-EPOXY-18-HYDROXYSTEARATE","+","an alcohol"]
["RXN-9804","1.11.-.-",null,"(\"fatty acid peroxygenase (fatty acid hydroperoxide-dependent)\")","a lipid hydroperoxide","+","OLEATE-CPD","-->","CPD-10514","+","an alcohol"]
["RXN-11670","1.11.-.-",null,"(\"linoleate epoxygenase (peroxygenase)\")","CPD0-1449","+","LINOLEIC_ACID","-->","CPD-10320","+","1-hydroxycumene"]
["RXN-11337","1.11.1.-","(\"VBPO1\")","(\"vanadium-dependent bromoperoxidase\")","an organic molecule","+","CPD-12290","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","an iodide","+",2,"WATER"]
["NADH-PEROXIDASE-RXN","1.11.1.1",null,null,"HYDROGEN-PEROXIDE","+","NADH","+","PROTON","<=>","NAD","+",2,"WATER"]
["CHLORIDE-PEROXIDASE-RXN","1.11.1.10","(\"CPO\")","(\"chloride peroxygenase\")","RH","+","CL-","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","RCl","+",2,"WATER"]
["RXN-3521","1.11.1.11","(\"APXT\" \"APX1\")","(\"L-ascorbate peroxidase (cytosolic)\" \"L-ascorbate peroxidase (thylakoid)\" \"L-ascorbate peroxidase (stromal)\" \"L-ascorbate peroxidase (glyoxysomal)\" \"ascorbate peroxidase\" \"ascorbate peroxidase\")",2,"ASCORBATE","+","HYDROGEN-PEROXIDE","-->",2,"CPD-318","+",2,"WATER"]
["RXN-12440","1.11.1.11",null,"(\"<small>L</small>-ascorbate peroxidase\")",2,"ASCORBATE","+","HYDROGEN-PEROXIDE","+","PROTON","-->","ASCORBATE","+","L-DEHYDRO-ASCORBATE","+",2,"WATER"]
["1.11.1.12-RXN","1.11.1.12","(\"GPX4\")","(\"glutathione peroxidase 4\")","a lipid hydroperoxide","+",2,"GLUTATHIONE","-->","a lipid","+","OXIDIZED-GLUTATHIONE","+",2,"WATER"]
["MANGANESE-PEROXIDASE-RXN","1.11.1.13","(\"MNP1\" \"mopA\" \"mopA\")","(\"manganese-oxidizing peroxidase\" \"manganese-oxidizing peroxidase\" \"manganese peroxidase 1\")",2,"MN+2","+","HYDROGEN-PEROXIDE","+",2,"PROTON","-->",2,"MN+3","+",2,"WATER"]
["DIARYLPROPANE-PEROXIDASE-RXN","1.11.1.14","(\"lipB\" \"lipA\" \"lipC\" \"lipD\" \"lipE\" \"lipF\" \"lipG\" \"lipH\" \"lipI\" \"lipJ\")","(\"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase A\" \"lignin peroxidase B\")","veratryl alcohol","+","HYDROGEN-PEROXIDE","<=>","VERATRALDEHYDE","+",2,"WATER"]
["RXN0-5468","1.11.1.15","(\"bcp\" \"tpx\")","(\"lipid hydroperoxide peroxidase\" \"thiol peroxidase\")","an organic hydroperoxide","+","a reduced thioredoxin","-->","an alcohol","+","an oxidized thioredoxin","+","WATER"]
["1.11.1.15-RXN","1.11.1.15",null,null,2,"protein cysteines","+","an organic hydroperoxide","<=>","a protein disulfide","+","an alcohol","+","WATER"]
["RXN0-267","1.11.1.16","(\"btuE\")","(\"thioredoxin/glutathione peroxidase\")","a reduced thioredoxin","+","HYDROGEN-PEROXIDE","-->","an oxidized thioredoxin","+",2,"WATER"]
["RXN-8666","1.11.1.16","(\"vpl1\" \"vpl2\")","(\"versatile peroxidase VPL2\" \"versatile peroxidase VPL1\")","CPD-10474","+","HYDROGEN-PEROXIDE","+",4,"PROTON","<=>","CPD-10475","+",2,"WATER"]
["RXN-8667","1.11.1.16","(\"vpl2\" \"vpl1\")","(\"versatile peroxidase VPL1\" \"versatile peroxidase VPL2\")","a reduced electron acceptor","+","HYDROGEN-PEROXIDE","<=>","an oxidized electron acceptor","+",2,"WATER"]
["RXN-6701","1.11.1.17","(\"garA\")","(\"glutathione amide-dependent peroxidase\")",2,"CPD-6401","+","HYDROGEN-PEROXIDE","-->","CPD-6402","+",2,"WATER"]
["RXN-11329","1.11.1.18","(\"VBPO1\")","(\"vanadium-dependent bromoperoxidase\")","an organic molecule","+","CPD-12287","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","a bromide","+",2,"WATER"]
["RXN-11813","1.11.1.19","(\"DyP\")","(\"dye-decolorizing peroxidase\")","Reactive Blue 5","+","HYDROGEN-PEROXIDE","<=>","PHTHALATE","+","2,2'-disulfonyl azobenzene","+","3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate","+",4,"PROTON"]
["NADPH-PEROXIDASE-RXN","1.11.1.2",null,null,"HYDROGEN-PEROXIDE","+","NADPH","+","PROTON","<=>","NADP","+",2,"WATER"]
["RXN-12122","1.11.1.20",null,null,"a reduced thioredoxin","+","prostaglandin-H<sub>2</sub>","<=>","an oxidized thioredoxin","+","prostaglandin F<sub>2&alpha;</sub>"]
["RXN-12121","1.11.1.21","(\"katG\")","(\"hydroperoxidase I\")",2,"HYDROGEN-PEROXIDE","-->",2,"WATER","+","OXYGEN-MOLECULE"]
["RXN-12120","1.11.1.21","(\"katG\")","(\"hydroperoxidase I\")","a reduced electron acceptor","+","HYDROGEN-PEROXIDE","-->","an oxidized electron acceptor","+",2,"WATER"]
["FATTY-ACID-PEROXIDASE-RXN","1.11.1.3",null,null,2,"HYDROGEN-PEROXIDE","+","PALMITATE","+","PROTON","<=>","CARBON-DIOXIDE","+","CPD-388","+",3,"WATER"]
["CYTOCHROME-C-PEROXIDASE-RXN","1.11.1.5",null,null,"HYDROGEN-PEROXIDE","+",2,"a reduced cytochrome <i>c</i>","<=>",2,"an oxidized cytochrome <i>c</i>","+",2,"WATER"]
["RXN66-1","1.11.1.6","(\"CAT\")","(\"catalase\")","ETOH","+","HYDROGEN-PEROXIDE","-->","ACETALD","+",2,"WATER"]
["CATAL-RXN","1.11.1.6","(\"CAT1\" \"CAT2\" \"CAT3\" \"CTA1\" \"CAT\" \"katE\")","(\"heme d synthase / hydroperoxidase\" \"catalase\" \"catalase (peroxisomal)\" \"catalase\" \"catalase\" \"catalase\")",2,"HYDROGEN-PEROXIDE","-->",2,"WATER","+","OXYGEN-MOLECULE"]
["PEROXID-RXN","1.11.1.7","(\"SAP1\")","(\"alkaline peroxidase / purple acid phosphatase\" \"alkaline peroxidase / purple acid phosphatase\")","a phenolic donor<SUB>[periplasmic space]</SUB>","+","hydrogen peroxide<SUB>[periplasmic space]</SUB>","<=>",2,"a phenoxyl radical of a phenolic donor<SUB>[periplasmic space]</SUB>","+",2,"H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>"]
["RXN-8635","1.11.1.7",null,"(\"betanidin peroxidase\")",2,"CPD-8653","+","HYDROGEN-PEROXIDE","-->","CPD-8653","+","CPD-8890","+",2,"WATER"]
["RXN-10471","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")",2,"[thyroglobulin]-3,5-diiodotyrosine","+","HYDROGEN-PEROXIDE","-->","[thyroglobulin]-L-thyroxine","+","[thyroglobulin]-aminoacrylate","+",2,"WATER"]
["RXN-10469","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")","[thyroglobulin]-3-iodotyrosine","+","CPD-387","+","HYDROGEN-PEROXIDE","+","PROTON","-->","[thyroglobulin]-3,5-diiodotyrosine","+",2,"WATER"]
["RXN-10470","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")","[thyroglobulin]-3-iodotyrosine","+","[thyroglobulin]-3,5-diiodotyrosine","+","HYDROGEN-PEROXIDE","-->","[thyroglobulin]-triiodothyronine","+","[thyroglobulin]-aminoacrylate","+",2,"WATER"]
["RXN-10468","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")","[thyroglobulin]-L-tyrosine","+","HYDROGEN-PEROXIDE","+","CPD-387","+","PROTON","-->","[thyroglobulin]-3-iodotyrosine","+",2,"WATER"]
["IODIDE-PEROXIDASE-RXN","1.11.1.8",null,null,2,"CPD-387","+","HYDROGEN-PEROXIDE","+",2,"PROTON","<=>","IODINE-MOLECULE","+",2,"WATER"]
["GLUTATHIONE-PEROXIDASE-RXN","1.11.1.9","(\"GPX3\" \"GPX1\" \"GPX2\" \"btuE\")","(\"thioredoxin/glutathione peroxidase\" \"glutathione peroxidase 2\" \"glutathione peroxidase 1\" \"glutathione peroxidase 3\")","HYDROGEN-PEROXIDE","+",2,"GLUTATHIONE","-->","OXIDIZED-GLUTATHIONE","+",2,"WATER"]
["RXN-11085","1.11.2.-","(\"PRX1\" \"PRX2\")","(\"aurone synthase\" \"aurone synthase\")","CPD-12033","+","HYDROGEN-PEROXIDE","<--","CPD-12032","+","WATER"]
["RXN-11084","1.11.2.-","(\"PRX3\")","(\"phenoxy radical VII peroxidase\")","CPD-12036","+","HYDROGEN-PEROXIDE","+",2,"PROTON","<--","CPD-12032","+","WATER"]
["RXN-12659","1.11.2.-","(\"PXG1\" \"LOX2\")","(\"9<i>S</i>-lipoxygenase\" \"oat peroxygenase\")",2,"LINOLEIC_ACID","+","HYDROGEN-PEROXIDE","-->","9,10-epoxy-12-cis-octadecenoate","+","12,13-epoxy-9-cis-octadecenoate","+",2,"PROTON"]
["RXN-11817","1.11.2.-",null,null,"an organic molecule","+","hypochlorous acid","<=>","an organic chloride","+","WATER"]
["RXN-11816","1.11.2.-",null,null,"CL-","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","hypochlorous acid","+","WATER"]
["RXN-11083","1.11.2.-",null,null,"CPD-3041","+",2,"HYDROGEN-PEROXIDE","-->","CPD-12032","+",2,"WATER"]
["RXN-11814","1.11.2.1","(\"APO1\")","(\"unspecific peroxygenase\")","an organic molecule","+","HYDROGEN-PEROXIDE","<=>","an alcohol","+","WATER"]
["RXN-11818","1.11.2.2","(\"MPO\")","(\"myeloperoxidase\")","CL-","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","hypochlorous acid","+","WATER"]
["RXN-11819","1.11.2.3","(\"CLO1\")","(\"seed peroxygenase 1\" \"fatty acid peroxygenase (fatty acid hydroperoxide-dependent)\")","an organic molecule","+","an organic hydroperoxide","<=>","an alcohol","+","an alcohol"]
["RXN-11820","1.11.2.4","(\"cypC\")","(\"fatty-acid peroxygenase\")","a fatty acid","+","HYDROGEN-PEROXIDE","<=>","a 3- or 2-hydroxy fatty acid","+","WATER"]
["HYDROGEN-DEHYDROGENASE-RXN","1.12.1.2","(\"hoxY\" \"hoxH\" \"hoxU\" \"hoxF\" \"hoxU\" \"hoxF\" \"hoxE\" \"hoxH\" \"hoxY\" \"hydD\" \"hydC\" \"hydB\" \"hydA\")","(\"NADH-dependent hydrogenase\" \"bidirectional hydrogenase\" \"[NiFe]-hydrogenase (soluble)\")","NAD","+","HYDROGEN-MOLECULE","<->","NADH","+","PROTON"]
["1.12.1.3-RXN","1.12.1.3","(\"hndD\" \"hndC\" \"hndB\" \"hndA\" \"hydD\" \"hydC\" \"hydB\" \"hydA\")","(\"sulfhydrogenase\" \"NADP-dependent hydrogenase\")","NADP","+","HYDROGEN-MOLECULE","<->","NADPH","+","PROTON"]
["RXN-12215","1.12.1.4","(\"hydA\" \"hydB\" \"hydC\")","(\"bifurcating [FeFe]-hydrogenase (soluble)\")","NAD","+",2,"an oxidized ferredoxin","+",2,"HYDROGEN-MOLECULE","<--","NADH","+",2,"a reduced ferredoxin","+",5,"PROTON"]
["CYTOCHROME-C3-HYDROGENASE-RXN","1.12.2.1",null,null,"an oxidized cytochrome <i>c<sub>3</sub></i>","+",2,"HYDROGEN-MOLECULE","<=>","a reduced cytochrome <i>c<sub>3</sub></i>","+",2,"PROTON"]
["1.12.5.1-RXN","1.12.5.1",null,null,"a menaquinone","+","HYDROGEN-MOLECULE","<=>","a menaquinol"]
["HYDROG-RXN","1.12.7.2","(\"echA\" \"echB\" \"echC\" \"echD\" \"echE\" \"echF\" \"echF\" \"echE\" \"echD\" \"echC\" \"echB\" \"echA\" \"mbhN\" \"mbhM\" \"mbhL\" \"mbhK\" \"mbhJ\" \"mbhI\" \"mbhH\" \"mbhG\" \"mbhF\" \"mbhE\" \"mbhD\" \"mbhC\" \"mbhB\" \"mbhA\" \"HydA\")","(\"Fe hydrogenase\" \"Mbh hydrogenase\" \"ech hydrogenase\" \"ech hydrogenase\")","an oxidized ferredoxin","+","HYDROGEN-MOLECULE","<--","a reduced ferredoxin","+",2,"PROTON"]
["COENZYME-F420-HYDROGENASE-RXN","1.12.98.1","(\"frhA\" \"frhB\" \"frhG\")","(\"factor F<sub>420</sub>-reducing hydrogenase\")","OX-COENZYME-F420","+","HYDROGEN-MOLECULE","+","PROTON","<=>","RED-COENZYME-F420"]
["H2-METHYLENE-THMPT-DEHYDRO-RXN","1.12.98.2","(\"hmd\")","(\"H<SUB>2</SUB>-forming methylene-H<SUB>4</SUB>MPT dehydrogenase\")","METHENYLTETRAHYDROMETHANOPTERIN","+","HYDROGEN-MOLECULE","<->","METHYLENETETRAHYDROMETHANOPTERIN","+","PROTON"]
["RXN-7733","1.12.98.3","(\"vhoA\" \"vhoC\" \"vhoG\")","(\"F<sub>420</sub> non-reducing hydrogenase I\")","CPD-7323","+","HYDROGEN-MOLECULE","-->","DIHYDROMETHANOPHENAZINE"]
["RXN0-4141","1.12.99.6","(\"hoxZ\" \"hoxK\" \"hoxG\" \"hupL\" \"hupS\" \"cooH\" \"cooU\" \"cooX\" \"cooL\" \"cooK\" \"cooM\")","(\"carbon monoxide induced hydrogenase\" \"uptake hydrogenase\" \"[NiFe]-hydrogenase (membrane bound)\")","an oxidized electron acceptor","+","HYDROGEN-MOLECULE","<->","a reduced electron acceptor"]
["RXN0-5256","1.12.99.6","(\"hyaA\" \"hyaB\" \"hyaC\" \"hybA\" \"hybB\" \"hybO\" \"hybC\")","(\"hydrogenase 2\" \"hydrogenase 1\")","a menaquinone","+","HYDROGEN-MOLECULE","+",2,"PROTON","-->","a menaquinol","+",2,"PROTON"]
["RXN-4121","1.13.11.-","(\"AT3G01420\")","(\"fatty acid &alpha;-dioxygenase\" \"fatty aldehyde dehydrogenase [multifunctional]\")","a 2,3,4-saturated fatty acid","+","OXYGEN-MOLECULE","-->","a 2(R)-hydroperoxy fatty acid"]
["RXN-11748","1.13.11.-","(\"AY323951\")","(\"salicylate 1,2-dioxygenase\")","CPD-110","+","OXYGEN-MOLECULE","<=>","2-oxohepta--3,5-dienedioate","+","PROTON"]
["RXN-664","1.13.11.-","(\"cmtAa\" \"cmtAb\" \"cmtAc\" \"cmtAd\")","(\"<I>p</I>-cumate 2,3-dioxygenase\")","CPD-1004","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-1005","+","NAD"]
["RXN-666","1.13.11.-","(\"cmtC\")","(\"2,3-dihydroxy-<I>p</I>-cumate dioxygenase\")","CPD-1006","+","OXYGEN-MOLECULE","<->","CPD-1007","+","PROTON"]
["R607-RXN","1.13.11.-","(\"dbfB\")","(\"2,2',3-trihydroxybiphenyl dioxygenase\")","CPD-927","+","OXYGEN-MOLECULE","-->","CPD-928","+",2,"PROTON"]
["R604-RXN","1.13.11.-","(\"dbfB\")","(\"2,2',3-trihydroxy-biphenyl dioxygenase\")","CPD-923","+","OXYGEN-MOLECULE","-->","CPD-924"]
["RXN-8460","1.13.11.-","(\"DODA\")","(\"4,5-DOPA-dioxygenase\")","L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","-->","4,5-<i>seco</i>-dopa","+","PROTON"]
["RXN-8497","1.13.11.-","(\"LOX1\" \"lox1-St-2\" \"r9-LOX1\")","(\"9<i>S</i>-lipoxygenase 1\" \"13<i>S</i>/9<i>S</i> lipoxygenase\" \"9<i>S</i>-lipoxygenase\")","LINOLENIC_ACID","+","OXYGEN-MOLECULE","-->","(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate"]
["RXN-12760","1.13.11.-","(\"NspLOX\")","(\"linolenate 9<i>R</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate"]
["RXN-11899","1.13.11.-","(\"Rco1\")","(\"resveratrol cleavage oxygenase\")","<i>trans</i>-resveratrol","+","OXYGEN-MOLECULE","-->","CPD-7616","+","4-HYDROXYBENZALDEHYDE"]
["3SC23OALCAL-RXN","1.13.11.-",null,"(\"3-sulfocatechol 2,3-dioxygenase\")","3-SULFOCATECHOL","+","OXYGEN-MOLECULE","<->","a sulfo-aldehyde intermediate"]
["RXN-644","1.13.11.-",null,null,"CPD-982","+","OXYGEN-MOLECULE","-->","CPD-983","+","PROTON"]
["CATECHOL-12-DIOXYGENASE-RXN","1.13.11.1","(\"catA\" \"salD\" \"catA\")","(\"catechol-1,2-dioxygenase\" \"4-methylcatechol 1,2-dioxygenase [multifunctional]\" \"catechol 1,2-dioxygenase\")","CATECHOL","+","OXYGEN-MOLECULE","-->","CIS-CIS-MUCONATE","+",2,"PROTON"]
["1.13.11.10-RXN","1.13.11.10",null,null,"CPD-1080","+","OXYGEN-MOLECULE","<=>","CPD-156","+",2,"PROTON"]
["TRYPTOPHAN-23-DIOXYGENASE-RXN","1.13.11.11","(\"kynA\" \"BNA2\" \"TDO2\")","(\"tryptophan 2,3-dioxygenase\" \"tryptophan 2,3-dioxygenase\" \"tryptophan dioxygenase\" \"tryptophan dioxygenase\" \"tryptophan dioxygenase\" \"tryptophan dioxygenase\")","TRP","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","N-FORMYLKYNURENINE"]
["RXN-1321","1.13.11.12","(\"LOX2\" \"RLL2\")","(\"lipoxygenase\" \"lipoxygenase\")","LINOLENIC_ACID","+","OXYGEN-MOLECULE","-->","13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoate"]
["LIPOXYGENASE-RXN","1.13.11.12","(\"RLL2\")","(\"lipoxygenase\" \"linoleate 13S-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","-->","(9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate"]
["ASCORBATE-23-DIOXYGENASE-RXN","1.13.11.13",null,null,"ASCORBATE","+","OXYGEN-MOLECULE","+","WATER","<=>","L-THREONATE","+","OXALATE","+",2,"PROTON"]
["1.13.11.14-RXN","1.13.11.14",null,null,"2-3-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","<=>","CPD-247","+","PROTON"]
["1.13.11.15-RXN","1.13.11.15","(\"hpcB\" \"hpaB\")","(\"3,4-dihydroxyphenylacetate dioxygenase\" \"3,4-dihydroxyphenylacetate dioxygenase\")","CPD-782","+","OXYGEN-MOLECULE","-->","CPD-783","+","PROTON"]
["RXN-12073","1.13.11.16","(\"mhpB\")","(\"2,3-dihydroxyphenylpropionate 1,2-dioxygenase\")","2,3-dihydroxy-<i>trans</i>-cinnamate","+","OXYGEN-MOLECULE","-->","2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate","+","PROTON"]
["1.13.11.16-RXN","1.13.11.16","(\"mhpB\")","(\"2,3-dihydroxyphenylpropionate 1,2-dioxygenase\")","2-3-DIHYDROXYPHENYL-PROPIONATE","+","OXYGEN-MOLECULE","-->","CPD-157","+","PROTON"]
["INDOLE-23-DIOXYGENASE-RXN","1.13.11.17",null,null,"INDOLE","+","OXYGEN-MOLECULE","<=>","CPD-248"]
["FESGSHTHIO-RXN","1.13.11.18",null,"(\"glutathione-dependent sulfur dioxygenase\" \"glutathione-dependent sulfur dioxygenase\" \"glutathione-dependent sulfur dioxygenase\")","CPD-11281","+","OXYGEN-MOLECULE","+","WATER","-->","GLUTATHIONE","+","SO3","+",2,"PROTON"]
["SULFUR-DIOXYGENASE-RXN","1.13.11.18",null,null,"GLUTATHIONE","+","S<sup>0</sup>","-->","CPD-11281"]
["RXN-8174","1.13.11.18",null,null,"intracellular S<sup>0</sup>","+","GLUTATHIONE","-->","CPD-11281"]
["CYSTEAMINE-DIOXYGENASE-RXN","1.13.11.19",null,null,"CPD-239","+","OXYGEN-MOLECULE","<=>","HYPOTAURINE","+","PROTON"]
["CATECHOL-2-3-DIOXYGENASE-RXN","1.13.11.2","(\"tomB\" \"tbuE\" \"todE\")","(\"3-methylcatechol 2,3-dioxygenase\" \"3-methylcatechol 2,3-dioxygenase\" \"catechol 2,3-dioxygenase\" \"catechol 2,3-dioxygenase\")","CPD-111","+","OXYGEN-MOLECULE","-->","2H6OH2-4DIENOATE","+","PROTON"]
["CATECHOL-23-DIOXYGENASE-RXN","1.13.11.2","(\"xylE\")","(\"catechol 2,3-dioxygenase\" \"catechol 2,3-dioxygenase\")","CATECHOL","+","OXYGEN-MOLECULE","-->","HYDROXYMUCONATE-SALD","+","PROTON"]
["RXN-11219","1.13.11.2",null,null,"4-METHYLCATECHOL","+","OXYGEN-MOLECULE","<=>","CPD-8781","+","PROTON"]
["RXN-11218","1.13.11.2",null,null,"CPD-111","+","OXYGEN-MOLECULE","<=>","CPD-8782","+","PROTON"]
["CYSTEINE-DIOXYGENASE-RXN","1.13.11.20","(\"Cdo1\")","(\"cysteine dioxygenase\")","CYS","+","OXYGEN-MOLECULE","-->","3-SULFINOALANINE","+","PROTON"]
["CAFFEATE-34-DIOXYGENASE-RXN","1.13.11.22",null,null,"CPD-676","+","OXYGEN-MOLECULE","<=>","CPD-1069","+",2,"PROTON"]
["23-DIHYDROXYINDOLE-23-DIOXYGENASE-RXN","1.13.11.23",null,null,"CPD-243","+","OXYGEN-MOLECULE","<=>","ANTHRANILATE","+","CARBON-DIOXIDE","+","PROTON"]
["QUERCETIN-23-DIOXYGENASE-RXN","1.13.11.24","(\"EU126643\" \"yhhW\")","(\"pirin-like protein\" \"quercetin 2,3-dioxygenase\" \"quercetin 2,3-dioxygenase\")","quercetin","+","OXYGEN-MOLECULE","-->","2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA","+","CARBON-MONOXIDE"]
["1.13.11.25-RXN","1.13.11.25","(\"hsaC\" \"tesB\" \"hsaC\")","(\"3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase\" \"3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase\" \"3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase\")","34-DIHYDROXY-910-SECOANDROSTA-13510","+","OXYGEN-MOLECULE","-->","(1<i>E</i>,2<i>Z</i>)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1","(10),2-dien-4-oate","+","PROTON"]
["PEPTIDE-TRYPTOPHAN-23-DIOXYGENASE-RXN","1.13.11.26",null,null,"a [protein]-L-tryptophan","+","OXYGEN-MOLECULE","<=>","a [protein]-<i>N</i>-formyl-L-kynurenine"]
["RXN-10815","1.13.11.27","(\"HPD\")","(\"4-hydroxyphenylpyruvate dioxygenase\")","keto-phenylpyruvate","+","OXYGEN-MOLECULE","-->","CPD-11495","+","CARBON-DIOXIDE"]
["4-HYDROXYPHENYLPYRUVATE-DIOXYGENASE-RXN","1.13.11.27","(\"PDS1\" \"HPD\" \"slr0090\")","(\"4-hydroxyphenylpyruvate dioxygenase\" \"4-hydroxyphenylpyruvate dioxygenase\" \"4-hydroxyphenylpyruvate dioxygenase\" \"4-hydroxyphenylpyruvate dioxygenase\")","P-HYDROXY-PHENYLPYRUVATE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","HOMOGENTISATE"]
["1.13.11.28-RXN","1.13.11.28",null,null,"2-3-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","<=>","CPD-240","+",2,"PROTON"]
["STIZOLOBATE-SYNTHASE-RXN","1.13.11.29",null,null,"L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","<=>","4,5-<i>seco</i>-dopa","+","PROTON"]
["PROTOCATECHUATE-34-DIOXYGENASE-RXN","1.13.11.3","(\"pcaH\" \"pcaG\" \"pcaG2\" \"pcaH2\")","(\"protocatechuate 3,4-dioxygenase type II\" \"protocatechuate 3,4-dioxygenase\")","3-4-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","-->","CPD-245","+",2,"PROTON"]
["RXN-11861","1.13.11.3","(\"pcaH\" \"pcaG\")","(\"protocatechuate 3,4-dioxygenase\")","CPD-183","+","OXYGEN-MOLECULE","-->","CPD-184","+","WATER","+","PROTON"]
["STIZOLOBINATE-SYNTHASE-RXN","1.13.11.30","(\"LmbB1\")","(\"L-dopa 2,3-dioxygenase\")","L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","-->","2,3-<i>seco</i>-dopa","+","PROTON"]
["ARACHIDONATE-12-LIPOXYGENASE-RXN","1.13.11.31",null,null,"ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","<=>","5Z8Z10E14Z-12S-12-HYDROPEROXYICOS"]
["ARACHIDONATE-15-LIPOXYGENASE-RXN","1.13.11.33",null,null,"ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","<=>","5Z8Z11Z13E-15S-15-HYDROPEROXYICOS"]
["RXN-8647","1.13.11.34","(\"ALOX5\")","(\"arachidonate 5-lipoxygenase\")","6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6","-->","leukotriene A<sub>4</sub>","+","WATER"]
["ARACHIDONATE-5-LIPOXYGENASE-RXN","1.13.11.34","(\"ALOX5\")","(\"arachidonate 5-lipoxygenase\")","ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","-->","6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6"]
["PYROGALLOL-12-OXYGENASE-RXN","1.13.11.35",null,null,"PYROGALLOL","+","OXYGEN-MOLECULE","<=>","(2<i>Z</i>)-5-oxohex-2-enedioate","+",2,"PROTON"]
["CHLORIDAZON-CATECHOL-DIOXYGENASE-RXN","1.13.11.36",null,null,"5-AMINO-4-CHLORO-2-23-DIHYDROXYPHENYL","+","OXYGEN-MOLECULE","<=>","5-AMINO-4-CHLORO-2-2-HYDROXYMUCONOYL-3","+",2,"PROTON"]
["HYDROXYQUINOL-12-DIOXYGENASE-RXN","1.13.11.37","(\"npcC\")","(\"hydroxyquinol 1,2-dioxygenase\")","CPD-8130","+","OXYGEN-MOLECULE","-->","3-HYDROXY-CISCIS-MUCONATE","+",2,"PROTON"]
["1.13.11.38-RXN","1.13.11.38",null,null,"HYDROXYNAPHTHOATE","+","OXYGEN-MOLECULE","<=>","CPD-241","+","PROTON"]
["BIPHENYL-23-DIOL-12-DIOXYGENASE-RXN","1.13.11.39","(\"bphC1\")","(\"2,3-dihydroxybiphenyl 1,2-dioxygenase\")","BIPHENYL-23-DIOL","+","OXYGEN-MOLECULE","-->","CPD-613","+","PROTON"]
["RXN-11542","1.13.11.39","(\"carBb\" \"carBa\")","(\"2'-aminobiphenyl-2,3-diol dioxygenase complex\")","2'-aminobiphenyl-2,3-diol","+","OXYGEN-MOLECULE","-->","(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate","+","PROTON"]
["GENTISATE-12-DIOXYGENASE-RXN","1.13.11.4","(\"nagI\" \"sdgD\")","(\"gentisate 1,2-dioxygenase\" \"gentisate 1,2-dioxygenase\" \"gentisate 1,2-dioxygenase\")","CPD-633","+","OXYGEN-MOLECULE","-->","CPD-1070","+","PROTON"]
["ARACHIDONATE-8-LIPOXYGENASE-RXN","1.13.11.40",null,null,"ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","<=>","5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN"]
["1.13.11.41-RXN","1.13.11.41",null,null,"CPD-242","+","OXYGEN-MOLECULE","<=>","FORMATE","+","4-hydroxybenzoate","+",2,"PROTON"]
["LIGNOSTILBENE-ALPHA-BETA-DIOXYGENASE-RXN","1.13.11.43",null,null,"12-BIS4-HYDROXY-3-METHOXYPHENYLETHYLE","+","OXYGEN-MOLECULE","<=>",2,"VANILLIN"]
["1.13.11.45-RXN","1.13.11.45",null,null,"LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","CPD-7114"]
["1.13.11.46-RXN","1.13.11.46",null,null,"P-HYDROXY-PHENYLPYRUVATE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","4-HYDROXYMANDELATE"]
["1.13.11.47-RXN","1.13.11.47",null,null,"3-HYDROXY-1H-QUINOLIN-4-ONE","+","OXYGEN-MOLECULE","<=>","CARBON-MONOXIDE","+","N-FORMYLANTHRANILATE"]
["1.13.11.48-RXN","1.13.11.48",null,null,"3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE","+","OXYGEN-MOLECULE","<=>","CARBON-MONOXIDE","+","N-ACETYLANTHRANILATE"]
["1.13.11.49-RXN","1.13.11.49","(\"cld\" \"cld\")","(\"chlorite dismutase\" \"chlorite dismutase\")","CL-","+","OXYGEN-MOLECULE","<--","CHLORITE"]
["HOMOGENTISATE-12-DIOXYGENASE-RXN","1.13.11.5","(\"HGD\" \"hmgA\" \"hmgA\")","(\"homogentisate oxygenase\" \"homogentisate dioxygenase\" \"homogentisate 1,2-dioxygenase\")","HOMOGENTISATE","+","OXYGEN-MOLECULE","-->","4-MALEYL-ACETOACETATE","+","PROTON"]
["RXN-12017","1.13.11.50","(\"dke1\")","(\"acetylacetone-cleaving enzyme\")","CPD-8879","+","OXYGEN-MOLECULE","<=>","ACET","+","METHYL-GLYOXAL","+","PROTON"]
["RXN-698","1.13.11.51","(\"NCED3\" \"NCED2\" \"NCED6\" \"NCED9\")","(\"9-<i>cis</i>-epoxycarotenoid dioxygenase\" \"9-<i>cis</i>-epoxycarotenoid dioxygenase\" \"9-<i>cis</i>-epoxycarotenoid dioxygenase\" \"9-<i>cis</i>-epoxycarotenoid dioxygenase\")","CPD-7424","+","OXYGEN-MOLECULE","-->","CPD-7279","+","(3<i>S</i>,5<i>R</i>,6<i>R</i>)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-&beta;-caroten-12'-al"]
["RXN-7973","1.13.11.51",null,null,"a 9-<i>cis</i>-epoxycarotenoid","+","OXYGEN-MOLECULE","<=>","CPD-7279","+","a 12'-apo-carotenal"]
["RXN-7974","1.13.11.51",null,null,"CPD-7196","+","OXYGEN-MOLECULE","<=>","CPD-7279","+","CPD-7280"]
["RXN-8665","1.13.11.52","(\"INDO\")","(\"indoleamine 2,3-dioxygenase\")","TRP","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","N-FORMYLKYNURENINE"]
["RXN-8664","1.13.11.52",null,null,"D-TRYPTOPHAN","+","OXYGEN-MOLECULE","<=>","CPD-10488"]
["R146-RXN","1.13.11.53","(\"masB\" \"ARD1\")","(\"acireductone dioxygenase [iron(II)-requiring]\" \"acireductone dioxygenase [Ni(II)-requiring]\")","CPD-85","+","OXYGEN-MOLECULE","-->","3-<i>S</i>-methylmercaptopropionate","+","FORMATE","+","CARBON-MONOXIDE","+","PROTON"]
["R147-RXN","1.13.11.54","(\"masB\" \"ARD1\")","(\"acireductone dioxygenase [iron(II)-requiring]\" \"acireductone dioxygenase [Ni(II)-requiring]\")","CPD-85","+","OXYGEN-MOLECULE","-->","CPD-479","+","FORMATE","+","PROTON"]
["1.13.11.55-RXN","1.13.11.55",null,null,4,"S<sup>0</sup>","+",4,"WATER","+","OXYGEN-MOLECULE","<=>",2,"HS","+",2,"SO3","+",4,"PROTON"]
["RXN-8612","1.13.11.56","(\"nahC\")","(\"1,2-dihydroxynaphthalene dioxygenase\")","naphthalene-1,2-diol","+","OXYGEN-MOLECULE","-->","CPDN-384","+","PROTON"]
["GALLATE-DIOXYGENASE-RXN","1.13.11.57","(\"PmdA\" \"PmdB\" \"desB\" \"galA\")","(\"gallate dioxygenase\" \"gallate dioxygenase\" \"protocatechuate 4,5-dioxygenase\")","CPD-183","+","OXYGEN-MOLECULE","-->","(1<i>E</i>)-4-oxobut-1-ene-1,2,4-tricarboxylate","+",2,"PROTON"]
["RXN-8495","1.13.11.58","(\"LOX1\" \"lox1-St-2\" \"r9-LOX1\" \"LOX2\" \"LOX1\")","(\"9<i>S</i>-lipoxygenase\" \"9<i>S</i>-lipoxygenase\" \"9<i>S</i>-lipoxygenase 1\" \"13<i>S</i>/9<i>S</i> lipoxygenase\" \"9<i>S</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","-->","(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate"]
["RXN-11989","1.13.11.59","(\"CAO-2\")","(\"carotenoid oxygenase\")","CPD-7953","+","OXYGEN-MOLECULE","-->","4'-<i>apo</i>-&beta;,&psi;-caroten-4'-al","+","PRENAL"]
["1.13.11.6-RXN","1.13.11.6","(\"BNA1\" \"nbaC\" \"HAAO\" \"nbaC\")","(\"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\")","3-HYDROXY-ANTHRANILATE","+","OXYGEN-MOLECULE","-->","2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI","+","PROTON"]
["RXN-12756","1.13.11.60","(\"ppoC\")","(\"linoleate 10<i>R</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","(8R,9Z,12Z)-8-hydroperoxy-9,12-octadecadienoate"]
["RXN-12759","1.13.11.61","(\"NspLOX\")","(\"linolenate 9<i>R</i>-lipoxygenase\")","LINOLENIC_ACID","+","OXYGEN-MOLECULE","<=>","(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate"]
["RXN-12761","1.13.11.62","(\"ppoC\")","(\"linoleate 10<i>R</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate"]
["METHYLGALLATE-RXN","1.13.11.8","(\"PmdA\" \"PmdB\" \"desZ\" \"ligB\" \"ligA\")","(\"protocatechuate 4,5-dioxygenase\" \"3-<i>O</i>-methylgallate 3,4-dioxygenase\" \"protocatechuate 4,5-dioxygenase\")","CPD-721","+","OXYGEN-MOLECULE","-->","CPD-184","+","METOH","+","PROTON"]
["PROTOCATECHUATE-45-DIOXYGENASE-RXN","1.13.11.8","(\"PmdA\" \"PmdB\" \"ligB\" \"ligA\")","(\"protocatechuate 4,5-dioxygenase\" \"protocatechuate 4,5-dioxygenase\")","3-4-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","-->","CPD-87","+","PROTON"]
["RXN-10425","1.13.11.8","(\"PmdA\" \"PmdB\")","(\"protocatechuate 4,5-dioxygenase\")","CPD-11222","+","OXYGEN-MOLECULE","-->","CPD-11223","+","PROTON"]
["1.13.11.9-RXN","1.13.11.9","(\"nicX\")","(\"2,5-dihydroxypyridine dioxygenase\" \"2,5-dihydroxypyridine dioxygenase\")","2-5-DIHYDROXYPYRIDINE","+","OXYGEN-MOLECULE","-->","CPD-12278","+","PROTON"]
["RXN-8236","1.13.12.-","(\"LCD\")","(\"lycopene cleavage oxygenase\")","CPD1F-114","+",2,"OXYGEN-MOLECULE","-->",2,"6-methyl-5-hepten-2-one","+","CPD-7968"]
["ARGININE-2-MONOOXYGENASE-RXN","1.13.12.1",null,"(\"L-arginine decarboxyoxidase\" \"arginine 2-monooxygenase\")","ARG","+","OXYGEN-MOLECULE","-->","4-GUANIDO-BUTYRAMIDE","+","CARBON-DIOXIDE","+","WATER"]
["1.13.12.12-RXN","1.13.12.12",null,null,"8-APO-BETA-CAROTENOL","+","OXYGEN-MOLECULE","<=>","14-APO-BETA-CAROTENAL","+","CPD-10731"]
["RXN-3361","1.13.12.13",null,null,"OPLOPHORUS-LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-OPLOPHORUS-LUCIFERIN","+","CARBON-DIOXIDE"]
["RXN-9773","1.13.12.15",null,"(\"3,4-dihydroxyphenylalanine oxidative deaminase\")",2,"L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","<=>",2,"34-DIHYDROXYPHENYLPYRUVATE","+",2,"AMMONIA","+",2,"PROTON"]
["2-NITROPROPANE-DIOXYGENASE-RXN","1.13.12.16","(\"ncd-2\" \"2-NPD\")","(\"nitronate monooxygenase\" \"nitronate monooxygenase\")","CPD-320","+","OXYGEN-MOLECULE","<->","ACETALD","+","NITRITE","+","[unspecified degradation products]"]
["RXN-10845","1.13.12.17","(\"rebP\" \"rebC\")","(\"flavin-dependent monooxygenase RebC\" \"P450 oxygenase RebP\")","CPD-11754","+",4,"NADH","+",4,"OXYGEN-MOLECULE","+",6,"PROTON","-->","CPD-11755","+",2,"CARBON-DIOXIDE","+",4,"NAD","+",6,"WATER"]
["RXN-12115","1.13.12.18",null,null,"reduced dinoflagellate luciferin","+","OXYGEN-MOLECULE","<=>","oxidized dinoflagellate luciferin","+","h&nu;","+","WATER","+","PROTON"]
["RXN-12538","1.13.12.19","(\"efe\")","(\"2-oxoglutarate-dependent ethylene/succinate-forming enzyme\")","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","ETHYLENE-CMPD","+",3,"CARBON-DIOXIDE","+","WATER"]
["LYSINE-2-MONOOXYGENASE-RXN","1.13.12.2","(\"davB\")","(\"L-lysine monooxygenase\")","LYS","+","OXYGEN-MOLECULE","-->","5-AMINOPENTANAMIDE","+","CARBON-DIOXIDE","+","WATER"]
["TRYPTOPHAN-2-MONOOXYGENASE-RXN","1.13.12.3","(\"iaaM\" \"tms1\")","(\"tryptophan 2'-monooxygenase\" \"tryptophan 2-monooxygenase\")","TRP","+","OXYGEN-MOLECULE","-->","CPD-237","+","CARBON-DIOXIDE","+","WATER"]
["LACTATE-2-MONOOXYGENASE-RXN","1.13.12.4",null,null,"L-LACTATE","+","OXYGEN-MOLECULE","<=>","ACET","+","CARBON-DIOXIDE","+","WATER"]
["RENILLA-LUCIFERIN-2-MONOOXYGENASE-RXN","1.13.12.5","(\"Renilla-type luciferase\")","(\"renilla-luciferin 2-monooxygenase\")","RENILLA-LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-LUCIFERIN","+","CARBON-DIOXIDE"]
["CYPRIDINA-LUCIFERIN-2-MONOOXYGENASE-RXN","1.13.12.6",null,null,"CYPRIDINA-LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-CYPRIDINA-LUCIFERIN","+","CARBON-DIOXIDE"]
["1.13.12.7-RXN","1.13.12.7","(\"luciferase\" \"G-14736\")","(\"luciferin 4-monooxygenase\" \"luciferin 4-monooxygenase\")","PHOTINUS-LUCIFERIN","+","ATP","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-PHOTINUS-LUCIFERIN","+","CARBON-DIOXIDE","+","PPI","+","AMP","+","PROTON"]
["WATASEMIA-LUCIFERIN-2-MONOOXYGENASE-RXN","1.13.12.8",null,null,"LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","CARBON-DIOXIDE","+","OXIDIZED-WATASEMIA-LUCIFERIN"]
["PHENYLALANINE-2-MONOOXYGENASE-RXN","1.13.12.9",null,null,"PHE","+","OXYGEN-MOLECULE","<=>","CPD-238","+","CARBON-DIOXIDE","+","WATER"]
["MYO-INOSITOL-OXYGENASE-RXN","1.13.99.1","(\"MIOX4\" \"MIOX1\" \"MIOX2\")","(\"<i>myo</i>-inositol oxygenase\" \"<i>myo</i>-inositol oxygenase\" \"<i>myo</i>-inositol oxygenase\")","MYO-INOSITOL","+","OXYGEN-MOLECULE","-->","GLUCURONATE","+","WATER","+","PROTON"]
["RXN-5423","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","CPD-341","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","INDOLE-3-GLYCOL","+","WATER"]
["RXN-5422","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE_ACETALDEHYDE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","3-INDOLYLGLYCOLALDEHYDE","+","WATER"]
["RXN-5421","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE_ACETATE_AUXIN","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","INDOLE-3-GLYCOLATE","+","WATER"]
["RXN-5443","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE-3-GLYCOL","-->","INDOLE-3-KETOL","+",2,"PROTON"]
["RXN-5441","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE-3-GLYCOLATE","-->","INDOLE-3-GLYOXYLATE","+",2,"PROTON"]
["TRYPTOPHAN-2-DIOXYGENASE-RXN","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","TRP","+","OXYGEN-MOLECULE","-->","3-INDOLYLGLYCOLALDEHYDE","+","AMMONIA","+","CARBON-DIOXIDE"]
["RXN-5402","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","TRP","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","INDOLE_ACETALDEHYDE","+","AMMONIA","+","CARBON-DIOXIDE","+","WATER"]
["RXN-11260","1.14.-.-","(\"At1G74540\")","(\"CYP98A8\")","CPD-12212","+",3,"a reduced electron acceptor","+",3,"OXYGEN-MOLECULE","-->","CPD-12213","+",3,"an oxidized electron acceptor","+",3,"WATER"]
["RXN-11262","1.14.-.-","(\"At1G74540\")","(\"CYP98A8\")","CPD-12214","+",3,"a reduced electron acceptor","+",3,"OXYGEN-MOLECULE","-->","CPD-11667","+",3,"an oxidized electron acceptor","+",3,"WATER"]
["R421-RXN","1.14.-.-","(\"camA\" \"camB\" \"camC\")","(\"camphor 5-monooxygenase\")","CPD-743","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-744","+","NAD","+","WATER"]
["R424-RXN","1.14.-.-","(\"camA\" \"camB\" \"camC\")","(\"camphor 5-monooxygenase\")","CPD-745","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-746","+","NAD","+","WATER"]
["R423-RXN","1.14.-.-","(\"camP\")","(\"camphor 1,2-monooxygenase\")","CPD-743","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-745","+","NAD","+","WATER"]
["R422-RXN","1.14.-.-","(\"camP\")","(\"camphor 1,2-monooxygenase\")","CPD-744","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-746","+","NAD","+","WATER"]
["RXN-9243","1.14.-.-","(\"clk-1\" \"PA0655\")","(\"5-demethoxyubiquinol hydroxylase\" \"5-demethoxyubiquinol hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-nonaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7158","+","an oxidized electron acceptor","+","WATER"]
["RXN-9236","1.14.-.-","(\"COQ7\")","(\"5-demethoxyubiquinol hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-decaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-9873","+","an oxidized electron acceptor","+","WATER"]
["RXN3O-75","1.14.-.-","(\"COQ7\")","(\"5-demethoxyubiquinol hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-hexaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","3-demethylubiquinol-6","+","an oxidized electron acceptor","+","WATER"]
["RXN-11388","1.14.-.-","(\"CYP714D1\")","(\"gibberellin 16&alpha;, 17-epoxidase\")","CPD1F-134","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12354","+","NAD(P)+","+","WATER"]
["RXN-11385","1.14.-.-","(\"CYP714D1\")","(\"gibberellin 16&alpha;, 17-epoxidase\")","CPD1F-137","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12351","+","NAD(P)+","+","WATER"]
["RXN-11387","1.14.-.-","(\"CYP714D1\")","(\"gibberellin 16&alpha;, 17-epoxidase\")","CPD1F-95","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12353","+","NAD(P)+","+","WATER"]
["RXN-774","1.14.-.-","(\"CYP90A1\")","(\"23&alpha; hydroxylase\")","CPD-712","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-715","+","WATER"]
["RXN-716","1.14.-.-","(\"CYP90A1\")","(\"23&alpha; hydroxylase\")","CPD-714","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-716","+","an oxidized electron acceptor","+","WATER"]
["RXN-719","1.14.-.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-719","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-634","+","an oxidized electron acceptor","+","WATER"]
["FLUORENE-OXYGENASE-RXN","1.14.-.-","(\"nahAd\" \"nahAc\" \"nahAb\" \"nahAa\")","(\"naphthalene 1,2-dioxygenase multicomponent enzyme\")","FLUORENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","9FLUORENOL","+","NAD","+","WATER"]
["RXN-2482","1.14.-.-","(\"nahAd\" \"nahAc\" \"nahAb\" \"nahAa\")","(\"naphthalene 1,2-dioxygenase multicomponent enzyme\")","FLUORENE","+",2,"NADH","+","OXYGEN-MOLECULE","-->","3-4DH3-4DHFLUORENE","+",2,"NAD"]
["RXN-7624","1.14.-.-","(\"P450-2\")","(\"gibberellin 20-oxidase\")","CPD1F-95","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-134","+","CARBON-DIOXIDE","+","NADP","+",4,"PROTON"]
["RXN-7619","1.14.-.-","(\"P450-2\")","(\"gibberellin 20-oxidase\")","CPD-6228","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-137","+","NADP","+","CARBON-DIOXIDE","+",4,"PROTON"]
["RXN3O-1380","1.14.-.-","(\"SUR2\" \"AT1G14290\" \"AT1G69640\")","(\"sphinganine 4-hydroxylase\" \"sphinganine 4-hydroxylase\" \"sphinganine 4-hydroxylase\" \"dihydrosphingosine C-4 hydroxylase\")","a sphinganine (C18)","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","PHYTOSPINGOSINE","+","NADP","+","WATER"]
["OCTAPRENYL-METHYL-METHOXY-BENZOQ-OH-RXN","1.14.-.-","(\"ubiF\")","(\"2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-octaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","OCTAPRENYL-METHYL-OH-METHOXY-BENZQ","+","an oxidized electron acceptor","+","WATER"]
["RXN-12828","1.14.-.-",null,null,"CPD-4721","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-4741","+","an oxidized electron acceptor","+","WATER"]
["RXN-4845","1.14.-.-",null,null,"CPD-4743","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-4744","+","an oxidized electron acceptor","+","WATER"]
["RXN-713","1.14.-.-",null,null,"CPD-710","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-711","+","an oxidized electron acceptor","+","WATER"]
["RXN-8737","1.14.-.-",null,null,"CPD-8958","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8959","+","NADP","+","WATER"]
["RXN-11704","1.14.-.-",null,null,"salicylate 2-O-&beta;-D-glucoside","-->","2,5-dihydroxybenzoate 2-O-&beta;-D-glucoside"]
["RXN-7785","1.14.11.-","(\"ans\")","(\"anthocyanidin synthase\")","CPD-7088","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7090","+","CARBON-DIOXIDE","+","SUC","+",2,"WATER","+","PROTON"]
["RXN-12349","1.14.11.-","(\"At3G13610\" \"JF799117\")","(\"4-coumaroyl 2'-hydroxylase\" \"feruloyl-CoA 6'-hydroxylase\")","FERULOYL-COA","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","6'-hydroxyferuloyl-CoA","+","SUC","+","CARBON-DIOXIDE"]
["LEUCPEL-RXN","1.14.11.-","(\"AT4g22880\")","(\"anthocyanidin synthase\" \"anthocyanidin synthase\")","LEUCOPELARGONIDIN-CMPD","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+","PROTON","-->","PELARGONIDIN-CMPD","+","SUC","+","CARBON-DIOXIDE","+",2,"WATER"]
["RXN-602","1.14.11.-","(\"AT4g22880\")","(\"anthocyanidin synthase\")","CPD-590","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-591","+","SUC","+","CARBON-DIOXIDE","+",2,"WATER","+","PROTON"]
["RXN-7634","1.14.11.-","(\"DES\")","(\"gibberellin 2&alpha;-hydroxylase / gibberellin 1,2-desaturase\")","CPD1F-134","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-6984","+","an oxidized electron acceptor","+","WATER"]
["RXN-12008","1.14.11.-","(\"dhpA\")","(\"2-hydroxyethylphosphonate 1-hydroxylase\")","CPD-9466","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","1,2-dihydroxyethylphosphonate","+","SUC","+","CARBON-DIOXIDE"]
["RXN1F-162","1.14.11.-","(\"GA20ox\" \"GA20ox1\" \"GA20ox2\" \"GA20ox3\" \"GA20ox\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-95","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","GA<sub>15</sub> (open lactone form)","+","CARBON-DIOXIDE","+","SUC"]
["RXN1F-163","1.14.11.-","(\"GA20ox\" \"GA20ox1\" \"GA20ox2\" \"GA20ox3\" \"GA20ox\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","GA<sub>15</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-120","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN1F-167","1.14.11.-","(\"GA20ox\" \"GA20ox3\" \"GA20ox\" \"SD1\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD-695","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","GA<sub>44</sub> (open lactone form)","+","CARBON-DIOXIDE","+","SUC"]
["RXN1F-169","1.14.11.-","(\"GA20ox\" \"SD1\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-96","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-140","+",2,"CARBON-DIOXIDE","+","SUC","+","PROTON"]
["RXN1F-101","1.14.11.-","(\"GA20ox\")","(\"gibberellin 20-oxidase\")","CPD1F-96","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-86","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["RXN1F-164","1.14.11.-","(\"GA20ox1\" \"GA20ox\" \"GA20ox2\" \"GA20ox3\" \"GA20ox4\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-120","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-134","+",2,"CARBON-DIOXIDE","+","SUC","+","PROTON"]
["RXN-7591","1.14.11.-","(\"GA20ox1\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD-6201","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-137","+","SUC","+",2,"CARBON-DIOXIDE","+","PROTON"]
["RXN-7589","1.14.11.-","(\"GA20ox1\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD-6228","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6202","+","CARBON-DIOXIDE","+","SUC"]
["RXN1F-99","1.14.11.-","(\"GA20ox2\" \"GA20ox3\" \"GA20ox\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-120","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-84","+","CARBON-DIOXIDE","+","SUC","+","PROTON"]
["RXN-7590","1.14.11.-","(\"GA20ox2\")","(\"gibberellin 20-oxidase\")","CPD-6202","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6201","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-171","1.14.11.-","(\"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\" \"GA2ox2\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-134","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-482","+","SUC","+","CARBON-DIOXIDE"]
["RXN-113","1.14.11.-","(\"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\" \"GA2ox2\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-140","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-236","+","SUC","+","CARBON-DIOXIDE"]
["RXN-991","1.14.11.-","(\"GA2ox1\" \"GA2ox7\" \"GA2ox8\" \"GA2ox3\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-695","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-477","+","SUC","+","CARBON-DIOXIDE"]
["RXN-886","1.14.11.-","(\"GA2ox1\")","(\"gibberellin 2-oxidase\")","CPD-638","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-885","+","SUC","+","CARBON-DIOXIDE"]
["RXN-172","1.14.11.-","(\"GA2ox2\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-482","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-498","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-118","1.14.11.-","(\"GA2ox3\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-204","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-229","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-114","1.14.11.-","(\"GA2ox3\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-236","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-251","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-292","1.14.11.-","(\"GA2ox3\" \"GA2ox2\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-6224","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-632","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-947","1.14.11.-","(\"GA2ox7\" \"GA2ox8\" \"GA2ox3\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-95","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-475","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6550","1.14.11.-","(\"GA3ox1\" \"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-137","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6224","+","SUC","+","CARBON-DIOXIDE"]
["RXN1F-165","1.14.11.-","(\"GA3ox1\" \"GA3ox1\" \"GA3ox1\" \"GA3ox1\" \"GA3ox2-1\" \"GA3ox3\" \"GA3ox2\")","(\"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-134","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-137","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6523","1.14.11.-","(\"GA3ox1\" \"GA3ox1\")","(\"gibberellin 3-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-120","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6201","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6522","1.14.11.-","(\"GA3ox1\" \"GA3ox1\")","(\"gibberellin 3-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","GA<sub>15</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6202","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6545","1.14.11.-","(\"GA3ox1\" \"P450-1\")","(\"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-138","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6227","+","NADP","+","WATER"]
["RXN-6541","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-84","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6221","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6543","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-84","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6223","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6546","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-86","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6225","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6544","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-95","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6228","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6542","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD-6221","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6222","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6547","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD-6225","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6226","+","SUC","+","CARBON-DIOXIDE"]
["RXN-7680","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 3-oxidase\")","CPD-6971","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6974","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6524","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 3-oxidase\")","GA<sub>44</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6203","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12963","1.14.11.-","(\"JF799117\")","(\"4-coumaroyl 2'-hydroxylase\")","P-COUMAROYL-COA","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","2,4-dihydroxycinnamoyl-CoA","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6549","1.14.11.-","(\"P450-1\")","(\"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\")","CPD-6227","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-6228","+","NADP","+","WATER"]
["RXN1F-166","1.14.11.-","(\"P450-3\")","(\"gibberellin 13-hydroxylase\")","CPD1F-137","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-139","+","NADP","+","WATER"]
["RXN-7621","1.14.11.-","(\"P450-3\")","(\"gibberellin 13-hydroxylase\")","CPD-6975","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","GIBBERELLIN","+","NADP","+","WATER"]
["RXN-12660","1.14.11.-","(\"penD\")","(\"pentalenolactone D dioxygenase\")","pentalenolactone D","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","pentalenolactone E","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12655","1.14.11.-","(\"penD\")","(\"pentalenolactone D dioxygenase\")","pentalenolactone E","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","pentalenolactone F","+","SUC","+","CARBON-DIOXIDE"]
["RXN-12662","1.14.11.-","(\"ptlD\")","(\"neopentalenolactone D dioxygenase\")","neopentalenolactone D","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","neopentalenolactone E","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12663","1.14.11.-","(\"ptlD\")","(\"neopentalenolactone D dioxygenase\")","neopentalenolactone E","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","neopentalenolactone F","+","SUC","+","CARBON-DIOXIDE"]
["RXN-12651","1.14.11.-","(\"ptlH\" \"pntH\")","(\"1-deoxypentalenate dioxygenase\" \"1-deoxypentalenate 11-hydroxylase\")","1-deoxypentalenate","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","11&beta;-hydroxy-1-deoxypentalenate","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9864","1.14.11.-","(\"tfdA\")","(\"2,4-dichlorophenoxyacetate dioxygenase\")","CPD-10614","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-10615","+","GLYOX","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9863","1.14.11.-","(\"tfdA\")","(\"2,4-dichlorophenoxyacetate dioxygenase\")","CPD-9009","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","24-DICHLOROPHENOL","+","GLYOX","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9901","1.14.11.-",null,null,"CPD-10648","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-10649","+","GLYOX","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.1-RXN","1.14.11.1","(\"Bbox1\")","(\"&gamma;-butyrobetaine hydroxylase\" \"&gamma;-butyrobetaine dioxygenase\")","GAMMA-BUTYROBETAINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CARNITINE","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.10-RXN","1.14.11.10",null,null,"2-KETOGLUTARATE","+","DEOXYURIDINE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","DEOXYRIBONOLACTONE","+","URACIL"]
["HYOSCYAMINE-6-DIOXYGENASE-RXN","1.14.11.11","(\"H6H\")","(\"hyoscyamine 6&beta;-hydroxylase\")","2-KETOGLUTARATE","+","L-HYOSCYAMINE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","CPD-2202"]
["RXN1F-168","1.14.11.12","(\"GA20ox\" \"GA20ox\" \"SD1\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","GA<sub>44</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-96","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-115","1.14.11.13","(\"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\" \"GA2ox2\" \"GA2ox1\" \"GA2ox2\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-139","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-204","+","SUC","+","CARBON-DIOXIDE"]
["6-BETA-HYDROXYHYOSCYAMINE-EPOXIDASE-RXN","1.14.11.14","(\"aah6h\" \"H6H\")","(\"hyoscyamine 6 &beta;-hydroxylase\" \"hyoscyamine 6&beta;-hydroxylase\")","CPD-2202","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","SCOPOLAMINE","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN1F-170","1.14.11.15","(\"GA3ox1\" \"GA3ox1\" \"GA3ox1\" \"GA3ox4\" \"GA3ox2-1\" \"GA3ox2\")","(\"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\")","CPD1F-140","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-139","+","SUC","+","CARBON-DIOXIDE"]
["PEPTIDE-ASPARTATE-BETA-DIOXYGENASE-RXN","1.14.11.16",null,null,"a [protein]-L-aspartate","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","a peptide 3-hydroxy-L-aspartate"]
["RXN0-299","1.14.11.17","(\"tauD\")","(\"taurine dioxygenase\")","TAURINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","SO3","+","CPD-1772","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["1.14.11.18-RXN","1.14.11.18",null,null,"2-KETOGLUTARATE","+","CPD-206","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","2-HYDROXYPHYTANOYL-COA"]
["1.14.11.19-RXN","1.14.11.19",null,null,"CPD-590","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","a dihydroquercetin","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN490-3641","1.14.11.2","(\"D78338\")","(\"proline 4-hydroxylase\")","PRO","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","<i>trans</i>-4-hydroxy-L-proline","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.2-RXN","1.14.11.2",null,null,"[procollagen]-L-proline","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","[procollagen] <i>trans</i> 4-hyroxy-L-proline","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.20-RXN","1.14.11.20","(\"D4H\")","(\"desacetoxyvindoline 4-hydroxylase\")","2-KETOGLUTARATE","+","DEACETOXYVINDOLINE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","17-O-DEACETYLVINDOLINE"]
["1.14.11.21-RXN","1.14.11.21","(\"cas2\")","(\"clavaminate synthase\")","DEOXYAMIDINOPROCLAVAMINATE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","AMIDINOPROCLAVAMINATE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6267","1.14.11.21","(\"cas2\")","(\"clavaminate synthase\")","DIHYDROCLAVAMINATE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CLAVAMINATE","+","CARBON-DIOXIDE","+","SUC","+","WATER"]
["RXN-6266","1.14.11.21","(\"cas2\")","(\"clavaminate synthase\")","PROCLAVAMINATE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","DIHYDROCLAVAMINATE","+","CARBON-DIOXIDE","+","SUC","+","WATER"]
["RXN-7686","1.14.11.22","(\"AY230247\" \"FNS\")","(\"flavone synthase\" \"flavone synthase I\")","(2<i>S</i>)-naringenin","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-431","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-7687","1.14.11.22","(\"AY230247\")","(\"flavone synthase I\")","CPD-6994","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","5734-TETRAHYDROXYFLAVONE","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8379","1.14.11.22","(\"PcFSI\")","(\"flavone synthase I\")","CPD-6991","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-8184","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8000","1.14.11.22",null,null,"a flavanone","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a flavone","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-527","1.14.11.23","(\"FLS\" \"FLS\")","(\"flavonol synthase\" \"flavonol synthase\")","CPD-474","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","quercetin","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN1F-93","1.14.11.23","(\"FLS\" \"FLS\")","(\"flavonol synthase\" \"flavonol synthase\")","DIHYDROKAEMPFEROL-CMPD","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-90","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-7999","1.14.11.23",null,null,"a dihydroflavonol","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a flavonol","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8450","1.14.11.23",null,null,"CPD-7087","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","MYRICETIN","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["1.14.11.24-RXN","1.14.11.24","(\"Ids3\")","(\"mugineic acid synthase\")","CPD-7227","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7231","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-7982","1.14.11.25","(\"ids-2\" \"ids2\")","(\"mugineic-acid 3-dioxygenase\" \"mugineic-acid 3-dioxygenase\")","CPD-7231","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7289","+","SUC","+","CARBON-DIOXIDE"]
["RXN-7983","1.14.11.25","(\"ids2\")","(\"mugineic-acid 3-dioxygenase\")","CPD-7227","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7291","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["1.14.11.26-RXN","1.14.11.26","(\"CEFEF\" \"cefF\")","(\"deacetoxycephalosporin C hydroxylase\" \"deacetoxycephalosporin C synthase / deacetoxycephalosporin C hydroxylase\")","DEACETOXYCEPHALOSPORIN-C","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","DEACETYLCEPHALOSPORIN-C","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8660","1.14.11.27",null,null,"CPD-8900","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-8901","+","SUC","+","FORMALDEHYDE","+","CARBON-DIOXIDE"]
["RXN-8661","1.14.11.27",null,null,"CPD-8901","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a [protein]-L-lysine","+","SUC","+","FORMALDEHYDE","+","CARBON-DIOXIDE"]
["1.14.11.28-RXN","1.14.11.28",null,null,"PRO","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","3-HYDROXY-L-PROLINE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-11320","1.14.11.29","(\"EGLN2\")","(\"hypoxia-inducible factor-proline dioxygenase\")","a hypoxia inducible factor (HIF) &alpha; subunit","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a <i>trans</i>-4-hydroxy-L-proline-HIF &alpha; subunit","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.3-RXN","1.14.11.3",null,null,"2-KETOGLUTARATE","+","DEOXYURIDINE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","URIDINE"]
["RXN-11321","1.14.11.30","(\"HIF1AN\")","(\"hypoxia-inducible factor-asparagine dioxygenase\")","a hypoxia inducible factor (HIF) &alpha; subunit","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a (3<i>S</i>)-3-hydroxy-L-asparagine-HIF &alpha; subunit","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8147","1.14.11.31","(\"T6ODM\")","(\"thebaine 6-<i>O</i>-demethylase\")","CPD-7710","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7712","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8151","1.14.11.31","(\"T6ODM\")","(\"thebaine 6-<i>O</i>-demethylase\")","CPD-7713","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","MORPHINONE","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8152","1.14.11.32","(\"CODM\")","(\"codeine <i>O</i>-demethylase\")","CODEINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","MORPHINE","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8149","1.14.11.32","(\"CODM\")","(\"codeine <i>O</i>-demethylase\")","CPD-7710","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7713","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN0-986","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","1-ETHYLADENINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","ADENINE","+","CARBON-DIOXIDE","+","ACETALD","+","SUC"]
["RXN-12353","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","a methylated nucleobase within DNA","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a nucleobase within DNA","+","CARBON-DIOXIDE","+","FORMALDEHYDE","+","SUC","+","PROTON"]
["RXN0-984","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","N1-METHYLADENINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","ADENINE","+","CARBON-DIOXIDE","+","FORMALDEHYDE","+","SUC","+","PROTON"]
["RXN0-985","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","N3-METHYLCYTOSINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CYTOSINE","+","CARBON-DIOXIDE","+","FORMALDEHYDE","+","SUC","+","PROTON"]
["RXN-12537","1.14.11.34","(\"efe\")","(\"2-oxoglutarate-dependent ethylene/succinate-forming enzyme\")","2-KETOGLUTARATE","+","ARG","+","OXYGEN-MOLECULE","-->","SUC","+","CARBON-DIOXIDE","+","N<sup>&omega;</sup>-hydroxy-L-arginine"]
["PROCOLLAGEN-LYSINE-5-DIOXYGENASE-RXN","1.14.11.4",null,null,"a procollagen-L-lysine","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a procollagen-5-hydroxy-L-lysine","+","CARBON-DIOXIDE","+","SUC"]
["THYMINE-DIOXYGENASE-RXN","1.14.11.6",null,null,"2-KETOGLUTARATE","+","THYMINE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","CPD-254"]
["PROCOLLAGEN-PROLINE-3-DIOXYGENASE-RXN","1.14.11.7",null,null,"2-KETOGLUTARATE","+","[procollagen]-L-proline","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","PROCOLLAGEN-3-HYDROXY-L-PROLINE"]
["TRIMETHYLLYSINE-DIOXYGENASE-RXN","1.14.11.8","(\"Tmlhe\")","(\"&epsilon;-<i>N</i>-trimethyllysine hydroxylase\")","N6N6N6-TRIMETHYL-L-LYSINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-7648","1.14.11.9","(\"AN3\")","(\"flavanone 3&beta;-hydroxylase\")","CPD-6991","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6992","+","CARBON-DIOXIDE","+","SUC"]
["RXN-7775","1.14.11.9","(\"TT6\" \"AN3\")","(\"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\")","CPD-6994","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-474","+","CARBON-DIOXIDE","+","SUC"]
["NARINGENIN-3-DIOXYGENASE-RXN","1.14.11.9","(\"TT6\")","(\"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\")","(2<i>S</i>)-naringenin","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","DIHYDROKAEMPFEROL-CMPD"]
["1.14.11.9-RXN","1.14.11.9",null,null,"a flavanone","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a dihydroflavonol","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9871","1.14.12.-","(\"benB\" \"benA\" \"benC\")","(\"benzoate 1,2-dioxygenase\")","CPD-3486","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10618","+","NAD"]
["RXN-9872","1.14.12.-","(\"benB\" \"benA\" \"benC\")","(\"benzoate 1,2-dioxygenase\")","CPD-3486","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10619","+","NAD"]
["RXN-10427","1.14.12.-","(\"cbaA\" \"cbaB\")","(\"3-chlorobenzoate-3,4-dioxygenase\")","CPD-11224","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11225","+","an oxidized electron acceptor"]
["RXN-10421","1.14.12.-","(\"cbaA\" \"cbaB\")","(\"3-chlorobenzoate-3,4-dioxygenase\")","CPD-3486","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11220","+","an oxidized electron acceptor"]
["RXN-10422","1.14.12.-","(\"cbaA\" \"cbaB\")","(\"3-chlorobenzoate-3,4-dioxygenase\")","CPD-3486","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11221","+","an oxidized electron acceptor"]
["R606-RXN","1.14.12.-","(\"dxnA1\" \"dxnA2\" \"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\" \"dibenzofuran 4,4a-dioxygenase\")","CPD-926","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-927","+","NAD"]
["R602-RXN","1.14.12.-","(\"dxnB\" \"dxnA2\" \"dxnA1\")","(\"dioxin dioxygenase\")","CPD-922","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-925","+","NAD"]
["RXN-11679","1.14.12.-","(\"padAc2\" \"padAd2\" \"padAb2\" \"padAa2\" \"padAc1\" \"padAd1\" \"padAb1\" \"padAa1\")","(\"phthalate 3,4-dioxygenase\" \"phthalate 3,4-dioxygenase\")","PHTHALATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CIS-45-DIHYDROXYCYCLOHEXA-162-DIENE-","+","NAD"]
["RXN-11507","1.14.12.-","(\"tdnB\" \"tdnA1\" \"tdnA2\")","(\"aniline dioxygenase complex\")","ANILINE","+","NADH","+","OXYGEN-MOLECULE","-->","4-aminobenzene-1,2-diol","+","NAD","+","PROTON"]
["TERDCD-RXN","1.14.12.-","(\"tphA3\" \"tphA2\" \"tphA1\")","(\"terephthalate 1,2-dioxygenase\")","TEREPHTHALATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE","+","NAD"]
["TSDOSALCAL-RXN","1.14.12.-",null,"(\"2-aminobenzenesulfonate dioxygenase system / orthanilate dioxygenase system\" \"benzenesulfonate dioxygenase system / 4-toluenesulfonate dioxygenase system\")","4-TOLUENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","-->","SO3","+","4-METHYLCATECHOL","+","NAD"]
["BSDOSALCAL-RXN","1.14.12.-",null,"(\"2-aminobenzenesulfonate dioxygenase system / orthanilate dioxygenase system\" \"benzenesulfonate dioxygenase system / 4-toluenesulfonate dioxygenase system\")","BENZENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","-->","SO3","+","NAD","+","CATECHOL"]
["1.14.12.1-RXN","1.14.12.1","(\"antB\" \"antA\" \"antC\" \"andAa\" \"andAb\" \"andAd\" \"andAc\")","(\"anthranilate dioxygenase\" \"anthranilate dioxygenase\" \"anthranilate dioxygenase\")","ANTHRANILATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CATECHOL","+","CARBON-DIOXIDE","+","AMMONIA","+","NAD(P)+"]
["BENZOATE-12-DIOXYGENASE-RXN","1.14.12.10","(\"xylY\" \"xylX\" \"xylZ\" \"benB\" \"benA\" \"benC\")","(\"benzoate 1,2-dioxygenase\" \"benzoate 1,2-dioxygenase\")","BENZOATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","1,2-<i>cis</i>-dihydroxybenzoate","+","NAD"]
["TOLUENE-DIOXYGENASE-RXN","1.14.12.11","(\"todC2\" \"todC1\" \"todA\" \"todB\")","(\"toluene 1,2-dioxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","TOLUENECISDHDIOL","+","NAD"]
["NAPHTHALENE-12-DIOXYGENASE-RXN","1.14.12.12","(\"ndoA\" \"ndoC\" \"ndoB\" \"ndoR\" \"nbzAa\" \"nbzAb\" \"nbzAd\" \"nbzAc\" \"nahAd\" \"nahAc\" \"nahAb\" \"nahAa\" \"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\" \"naphthalene 1,2-dioxygenase multicomponent enzyme\" \"nitrobenzene dioxygenase\" \"naphthalene 1,2-dioxygenase\")","NAPHTHALENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CIS-12-DIHYDRONAPHTHALENE-12-DIOL","+","NAD"]
["RXN-10442","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","2-FLUOROBENZOATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CATECHOL","+","F-","+","NAD","+","CARBON-DIOXIDE"]
["RXN-10443","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","CPD-11238","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CATECHOL","+","BR-","+","NAD","+","CARBON-DIOXIDE"]
["RXN-10444","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","CPD-11239","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CATECHOL","+","CPD-387","+","NAD","+","CARBON-DIOXIDE"]
["2-CHLOROBENZOATE-12-DIOXYGENASE-RXN","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","CPD-256","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CATECHOL","+","CL-","+","NAD","+","CARBON-DIOXIDE"]
["2ASDOSALCAL-RXN","1.14.12.14",null,"(\"2-aminobenzenesulfonate dioxygenase system / orthanilate dioxygenase system\")","2-AMINOBENZENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","3-SULFOCATECHOL","+","AMMONIA","+","NAD"]
["1.14.12.15-RXN","1.14.12.15",null,null,"NADH","+","TEREPHTHALATE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","CPD-1943"]
["RXN-642","1.14.12.16",null,"(\"2-oxo-1,2-dihydroquinoline 5,6 dioxygenase\")","CPD-963","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-981","+","NAD"]
["1.14.12.16-RXN","1.14.12.16",null,null,"NADH","+","QUINOLIN-2-OL","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","256-TRIHYDROXY-56-DIHYDROQUINOLINE"]
["R621-RXN","1.14.12.17","(\"hmp\")","(\"nitric oxide dioxygenase\")",2,"NITRIC-OXIDE","+","NAD(P)H","+",2,"OXYGEN-MOLECULE","-->",2,"NITRATE","+","NAD(P)+","+","PROTON"]
["1.14.12.18-RXN","1.14.12.18","(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\" \"etbAc\" \"etbAb2\" \"etbAa2\" \"etbAa1\" \"etbAb1\" \"bphAc\" \"bphAd\" \"bphAb\" \"bphAa\")","(\"biphenyl 2,3-dioxygenase\" \"ethylbenzene dioxygenase\" \"ethylbenzene dioxygenase\" \"chlorobenzene dioxygenase\")","BIPHENYL","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL","+","NAD"]
["HCAMULTI-RXN","1.14.12.19","(\"hcaC\" \"hcaD\" \"hcaF\" \"hcaE\")","(\"3-phenylpropionate dioxygenase system\")","3-phenylpropanoate","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate","+","NAD"]
["RXN-12072","1.14.12.19","(\"hcaC\" \"hcaD\" \"hcaF\" \"hcaE\")","(\"3-phenylpropionate dioxygenase system\")","CPD-674","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","(2<i>E</i>)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate","+","NAD"]
["RXN-7740","1.14.12.20","(\"PAO\")","(\"pheophorbide <i>a</i> oxygenase\")","CPD-7061","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-7063","+","NADP","+","PROTON"]
["RXN-2401","1.14.12.21","(\"boxA\" \"boxB\")","(\"benzoyl-CoA oxygenase system\")","BENZOYLCOA","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO","+","NADP"]
["RXN-11511","1.14.12.22","(\"fdr\" \"carAc\" \"carAa\")","(\"carbazole 1,9a-dioxygenase complex\")","9<i>H</i> carbazole","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","2'-aminobiphenyl-2,3-diol","+","NAD(P)+"]
["BENZENE-12-DIOXYGENASE-RXN","1.14.12.3","(\"bedC2\" \"bedC1\" \"bedA\" \"bedB\")","(\"benzene 1,2-dioxygenase\")","NADH","+","BENZENE","+","OXYGEN-MOLECULE","+","PROTON","-->","NAD","+","CPD-288"]
["1.14.12.4-RXN","1.14.12.4",null,"(\"2-methyl-3-hydroxypyridine-5-carboxylate oxygenase\")","CPD-1071","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-565","+","NAD(P)+"]
["5-PYRIDOXATE-DIOXYGENASE-RXN","1.14.12.5",null,null,"NADPH","+","3-HYDROXY-ETCETERA-CARBOXYLATE","+","OXYGEN-MOLECULE","<=>","2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE","+","NADP"]
["PHTHALATE-45-DIOXYGENASE-RXN","1.14.12.7",null,null,"PHTHALATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","phthalate 4,5-<i>cis</i>-dihydrodiol","+","NAD"]
["4-SULFOBENZOATE-34-DIOXYGENASE-RXN","1.14.12.8","(\"psbA\" \"psbC\")","(\"4-sulfobenzoate 3,4-dioxygenase\")","NADH","+","CPD-257","+","OXYGEN-MOLECULE","-->","SO3","+","NAD","+","3-4-DIHYDROXYBENZOATE"]
["1.14.12.9-RXN","1.14.12.9",null,null,"CPD-1786","+","NADH","+","OXYGEN-MOLECULE","<=>","CPD-782","+","CL-","+","NAD"]
["RXNQT-4312","1.14.13.-","(\"At1g16410\" \"At1g16400\")","(\"CYP79F2 monooxygenase\" \"CYP79F1 monooxygenase\")","CPDQT-256","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-350","+","WATER","+","PROTON"]
["RXNQT-4313","1.14.13.-","(\"At1g16410\" \"At1g16400\")","(\"CYP79F2 monooxygenase\" \"CYP79F1 monooxygenase\")","CPDQT-277","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-262","+","WATER","+","PROTON"]
["RXN-2206","1.14.13.-","(\"At1g16410\" \"At1g16400\")","(\"CYP79F2 monooxygenase\" \"CYP79F1 monooxygenase\")","HOMOMETHIONINE","+","NADPH","+","OXYGEN-MOLECULE","-->","3-METHYLTHIOPROPANALDOXIME","+","NADP","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXNQT-4309","1.14.13.-","(\"At1g16410\")","(\"CYP79F1 monooxygenase\")","CPDQT-340","+","NADPH","+","OXYGEN-MOLECULE","-->","CPDQT-341","+","CARBON-DIOXIDE","+","NADP","+","WATER","+","PROTON"]
["RXNQT-4311","1.14.13.-","(\"At1g16410\")","(\"CYP79F1 monooxygenase\")","CPDQT-349","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-405","+","WATER","+","PROTON"]
["RXNQT-4310","1.14.13.-","(\"At1g16410\")","(\"CYP79F1 monooxygenase\")","CPDQT-404","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-343","+","WATER","+","PROTON"]
["RXN-8799","1.14.13.-","(\"bchE\")","(\"anaerobic magnesium-protoporphyrin IX monomethyl ester cyclase\")","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADPH","-->","divinyl protochlorophyllide <i>a</i>","+","NADP","+",3,"PROTON"]
["RXN-8798","1.14.13.-","(\"bchE\")","(\"anaerobic magnesium-protoporphyrin IX monomethyl ester cyclase\")","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADPH","-->","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADP","+",3,"PROTON"]
["RXN-8797","1.14.13.-","(\"bchE\")","(\"anaerobic magnesium-protoporphyrin IX monomethyl ester cyclase\")","MG-PROTOPORPHYRIN-MONOMETHYL-ESTER","+","NADPH","+","WATER","-->","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADP","+",3,"PROTON"]
["RXN-6681","1.14.13.-","(\"Bx2\")","(\"indole monooxygenase\")","INDOLE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6361","+","NAD(P)+","+","WATER"]
["RXN-6682","1.14.13.-","(\"Bx3\")","(\"indolin-2-one monooxygenase\")","CPD-6361","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6362","+","NAD(P)+","+","WATER"]
["RXN-6683","1.14.13.-","(\"Bx4\")","(\"3-hydroxyindolin-2-one monooxygenase\")","CPD-6362","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6364","+","NAD(P)+","+","WATER"]
["RXN-6684","1.14.13.-","(\"Bx5\")","(\"HBOA monooxygenase\")","CPD-6364","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-6365","+","NAD(P)+","+","WATER"]
["R543-RXN","1.14.13.-","(\"camP\")","(\"camphor 1,2-monooxygenase\")","CPD-864","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-865","+","NAD","+","WATER"]
["RXN3O-12","1.14.13.-","(\"COQ6\")","(\"2-hexaprenyl-6-methoxyphenol monooxygenase\")","2-HEXAPRENYL-6-METHOXYPHENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-hexaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["RXN-9703","1.14.13.-","(\"Cpal2\" \"AT5G04660\")","(\"CYP77A4\" \"linoleate epoxygenase (cytochrome P450)\" \"&Delta;<sup>12</sup> linoleate epoxygenase (fatty acid desaturase-like)\")","LINOLEIC_ACID","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10320","+","NAD(P)+","+","WATER"]
["RXN-661","1.14.13.-","(\"cymAa\" \"cymAb\")","(\"<I>p</I>-cymene monooxygenase\")","CPD-1001","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-1002","+","NAD","+","WATER"]
["RXN-7655","1.14.13.-","(\"CYP Ge-8\" \"IFS1\" \"IFS-Tp\")","(\"isoflavone synthase\" \"isoflavone synthase\" \"isoflavone synthase\")","CPD-6996","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6997","+","NADP","+","WATER"]
["RXN-12701","1.14.13.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","CHOLESTEROL","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","cholest-5-ene-3&beta;,26-diol","+","NAD","+","WATER"]
["RXN-12848","1.14.13.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","CPD-323","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-oxocholest-4-en-26-ol","+","NAD","+","WATER"]
["RXN-11621","1.14.13.-","(\"CYP15A1\")","(\"farnesyl methyl ester epoxidase\" \"farnesyl methyl ester epoxidase\")","(<i>2E,6E</i>)-farnesyl methyl ester","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8838","+","NADP","+","WATER"]
["RXNMETA-12666","1.14.13.-","(\"cyp28\")","(\"1-deoxypentalenate monooxygenase\")","1-deoxypentalenate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalenate","+","NADP","+","WATER"]
["RXN-9045","1.14.13.-","(\"CYP706B1\")","(\"(+)-&delta;-cadinene-8-hydroxylase\")","CPD-1722","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9523","+","NADP","+","WATER"]
["RXN-8050","1.14.13.-","(\"CYP71AV1\")","(\"amorpha-4,11-diene monooxygenase\")","CPD-7554","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7556","+","NADP","+","WATER"]
["RXN-8051","1.14.13.-","(\"CYP71AV1\")","(\"amorpha-4,11-diene monooxygenase\")","CPD-7556","+","NADP","+","OXYGEN-MOLECULE","+",3,"PROTON","-->","CPD-7557","+","NADPH","+",2,"WATER"]
["RXN-12314","1.14.13.-","(\"CYP71AV1\")","(\"amorpha-4,11-diene monooxygenase\")","CPD-7557","+","NADPH","+","OXYGEN-MOLECULE","<=>","artemisinate","+","NADP","+","WATER"]
["RXN-10628","1.14.13.-","(\"CYP71BA1\")","(\"&alpha;-humulene 10-hydroxylase\")","CPD-8233","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","10-hydroxy-&alpha;-humulene","+","NADP","+","WATER"]
["RXN-9641","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-10274","-->","CPD-10275","+","WATER"]
["RXN-9642","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-10275","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10276","+","NADP","+","WATER"]
["RXN-5081","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-4861","+","NADPH","-->","CPD-4864","+","NADP","+","WATER","+","PROTON"]
["RXN-5082","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-4864","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-HYDROXY-2-METHYLPROPANENITRILE","+","NADP","+","WATER"]
["RXN-8517","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8705","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8706","+","NADP","+","WATER"]
["RXN-8532","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8722","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8723","+","NADP","+","WATER"]
["RXN-8534","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8724","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8725","+","NADP","+","WATER"]
["RXN-8536","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8726","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8727","+","NADP","+","WATER"]
["RXN-8538","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8728","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8729","+","NADP","+","WATER"]
["RXN-11671","1.14.13.-","(\"CYP726A1\")","(\"&Delta;<sup>12</sup>-linoleate epoxygenase\")","CPD-8158","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","1-palmitoyl-2-vernoloyl-phosphatidylcholine","+","NADP","+","WATER"]
["RXN-11324","1.14.13.-","(\"CYP76J1\" \"IMT-2\")","(\"laurate monooxygenase\" \"laurate monoxygenase\" \"lauric acid dehydroxylase\")","DODECANOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12282","+","NADP","+","WATER"]
["RXN-8695","1.14.13.-","(\"CYP81Q1\" \"CYP81Q2\")","(\"(+)-piperitol/(+)-sesamin synthase\" \"(+)-piperitol/(+)-sesamin synthase\")","CPD-8905","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8921","+","NADP","+",2,"WATER"]
["RXN-8696","1.14.13.-","(\"CYP81Q1\" \"CYP81Q2\")","(\"(+)-piperitol/(+)-sesamin synthase\" \"(+)-piperitol/(+)-sesamin synthase\")","CPD-8921","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8922","+","NADP","+",2,"WATER"]
["RXN-11911","1.14.13.-","(\"CYP82G1\")","(\"TMTT synthase / DMNT synthase\")","(3<i>S</i>,6<i>E</i>)-nerolidol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(3<i>E</i>)-4,8-dimethylnona-1,3,7-triene","+","but-1-en-3-one","+","NADP","+",2,"WATER"]
["RXN-720","1.14.13.-","(\"CYP85A2\" \"CYP85A3\")","(\"brassinolide synthase\" \"brassinolide synthase\")","CPD-634","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-697","+","NADP","+","WATER"]
["RXN-11537","1.14.13.-","(\"CYP85A2\")","(\"brassinolide synthase\")","CPD-716","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","7-oxateasterone","+","NADP","+","WATER"]
["RXN-11538","1.14.13.-","(\"CYP85A2\")","(\"brassinolide synthase\")","CPD-719","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","7-oxatyphasterol","+","NADP","+","WATER"]
["RXN-1063","1.14.13.-","(\"CYP86A8\" \"CYP94C1\" \"CYP86A1\")","(\"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\" \"long-chain fatty acid &omega;-hydroxylase\")","OLEATE-CPD","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","18-HYDROXYOLEATE","+",2,"NADP","+","WATER"]
["RXN-1061","1.14.13.-","(\"CYP86A8\" \"CYP94C1\")","(\"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\")","PALMITATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","16-HYDROXYPALMITATE","+","NADP","+","WATER"]
["RXN-12155","1.14.13.-","(\"CYP86B1\")","(\"very long chain fatty acid &omega;-hydroxylase\" \"long-chain fatty acid &omega;-hydroxylase\")","docosanoate","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","22-hydroxydocosanoate","+",2,"NADP","+","WATER"]
["RXN-12683","1.14.13.-","(\"CYP88D6\")","(\"&beta;-amyrin 11-oxidase / &beta;-amyrin 11-hydroxylase\")","30-hydroxy-&beta;-amyrin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","11&alpha;,30-dihydroxy-&beta;-amyrin","+","NADP","+","WATER"]
["RXN-7875","1.14.13.-","(\"CYP90B1\" \"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\" \"steroid 22&alpha;-hydroxylase\")","CHOLESTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","22&beta;-hydroxy-cholesterol","+","NADP","+","WATER"]
["RXN-7877","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-4127","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7191","+","NADP","+","WATER"]
["RXN-7876","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-4143","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7190","+","NADP","+","WATER"]
["RXN-4231","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-698","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3945","+","NADP","+","WATER"]
["RXN-4225","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-707","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3943","+","NADP","+","WATER"]
["RXN-4230","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-709","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3946","+","NADP","+","WATER"]
["RXN-773","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-710","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-712","+","NADP","+","WATER"]
["RXN-715","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-713","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-714","+","NADP","+","WATER"]
["RXN-7878","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-7193","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7192","+","NADP","+","WATER"]
["RXN-11531","1.14.13.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","3-epi-6-deoxocathasterone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-720","+","NADP","+","WATER"]
["RXN-11529","1.14.13.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-3943","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(22R,23R)-22,23-dihydroxycampesterol","+","NADP","+","WATER"]
["RXN-11530","1.14.13.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-3945","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(22R,23R)-22,23-dihydroxy-campest-4-en-3-one","+","NADP","+","WATER"]
["RXN-12421","1.14.13.-","(\"CYP94B3\")","(\"jasmonoyl-isoleucine-12-hydroxylase\")","CPD-11259","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","(3R, 7S)-12-hydroxy-jasmonoyl-L-isoleucine","+","NADP","+","WATER"]
["RXN-9805","1.14.13.-","(\"CYP94C1\")","(\"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\")","CPD-10514","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","910-EPOXY-18-HYDROXYSTEARATE","+","NADP","+","WATER"]
["RXN-9766","1.14.13.-","(\"dsoA\" \"dsoB\" \"dsoC\" \"dsoD\" \"dsoE\" \"dsoF\" \"tmm\")","(\"trimethylamine monooxygenase\" \"dimethylsulfoxide oxygenase\")","dimethyl sulfide","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","DMSO","+","NADP","+","WATER"]
["RXN-9767","1.14.13.-","(\"dsoA\" \"dsoB\" \"dsoC\" \"dsoD\" \"dsoE\" \"dsoF\")","(\"dimethylsulfoxide oxygenase\")","DMSO","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","dimethyl sulfone","+","NADP","+","WATER"]
["RXN-623","1.14.13.-","(\"dszA\")","(\"dibenzothiophene-5,5-dioxide monooxygenase\")","CPD-944","+",2,"NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-945","+",2,"NAD","+","WATER"]
["RXN-621","1.14.13.-","(\"dszC\")","(\"dibenzothiophene monooxygenase\")","CPD-942","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-943","+","NAD","+","WATER"]
["RXN-622","1.14.13.-","(\"dszC\")","(\"dibenzothiophene monooxygenase\")","CPD-943","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-944","+","NAD","+","WATER"]
["RXN-11908","1.14.13.-","(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","(+)-5-<i>epi</i>-aristolochene","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-4661","+",2,"NADP","+",2,"WATER"]
["RXN-4801","1.14.13.-","(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","(+)-5-<i>epi</i>-aristolochene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4663","+","NADP","+","WATER"]
["RXN-12918","1.14.13.-","(\"eryF\")","(\"6-deoxyerythronolide B 6S-monooxygenase\")","CPD-428","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","erythronolide B","+","NADP","+","WATER"]
["RXN-12926","1.14.13.-","(\"eryK\")","(\"erythromycin C-12 monooxygenase\")","erythromycin B","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","erythromycin A","+","NADP","+","WATER"]
["RXN-12925","1.14.13.-","(\"eryK\")","(\"erythromycin C-12 monooxygenase\")","erythromycin D","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","erythromycin C","+","NADP","+","WATER"]
["RXN-1142","1.14.13.-","(\"FAH1\")","(\"ferulate 5-hydroxylase\")","CONIFERYL-ALDEHYDE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","5-HYDROXY-CONIFERALDEHYDE","+","NADP","+","WATER"]
["RXN-12900","1.14.13.-","(\"FMO3\" \"tmm\")","(\"trimethylamine monooxygenase\" \"dimethylaniline monooxygenase (n-oxide forming) 3\")","TRIMETHYLAMINE","+","NADPH","+","OXYGEN-MOLECULE","-->","TRIMENTHLAMINE-N-O","+","NADP","+","WATER"]
["RXN-8197","1.14.13.-","(\"G10H\")","(\"geraniol 10-hydroxylase\")","GERANIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(6<i>E</i>)-8-hydroxygeraniol","+","NADP","+","WATER"]
["RXN-10127","1.14.13.-","(\"GI:170525\")","(\"phenol 2-monooxygenase\")","CPD-10866","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9151","+","NADP","+","WATER"]
["RXN-10128","1.14.13.-","(\"GI:170525\")","(\"phenol 2-monooxygenase\")","CPD-10868","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9151","+","NADP","+","WATER"]
["RXN-10129","1.14.13.-","(\"GI:170525\")","(\"phenol 2-monooxygenase\")","CPD-10868","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9152","+","NADP","+","WATER"]
["RXN-1541","1.14.13.-","(\"IFS1\" \"CYP93G2\")","(\"naringenin 2-hydroxylase\" \"isoflavone synthase\")","(2<i>S</i>)-naringenin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3161","+","NADP","+","WATER"]
["RXN-11340","1.14.13.-","(\"IMT-6\")","(\"laurate hydroxylase\")","DODECANOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","&omega;-1","DODECANOATE","+","NADP","+","WATER"]
["RXN-12441","1.14.13.-","(\"JusB7H\")","(\"justicidin B 7-hydroxylase\")","justicidin B","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","diphyllin","+","NADP","+","WATER"]
["RXN-12691","1.14.13.-","(\"kshB\" \"kshA\" \"kshB\" \"kshA\" \"ORF17\")","(\"3-ketosteroid 9&alpha;-hydroxylase reductase component\" \"3-ketosteroid 9&alpha;-hydroxylase complex\" \"3-ketosteroid 9&alpha;-hydroxylase\")","androsta-1,4-diene-3,17-dione","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","9&alpha;-hydroxyandrosta-1,4-diene-3,17-dione","+","NAD","+","WATER"]
["RXN-12737","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase complex\")","androst-4-en-3,17-dione","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","9&alpha;-hydroxy-androst-4-en-3,17-dione","+","NAD","+","WATER"]
["RXN-12739","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase\")","3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","9&alpha;-hydroxy-3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA","+","NAD","+","WATER"]
["RXN-12740","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase\")","3-one-23,24-bisnorchol-4-en-22-oate","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate","+","NAD","+","WATER"]
["RXN-12738","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase\")","3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","9&alpha;-hydroxy-androst-4-en-3-one-17-propanoyl-CoA","+","NAD","+","WATER"]
["R361-RXN","1.14.13.-","(\"ntnM\" \"ntnA\")","(\"toluene monooxygenase / 4-nitrotoluene monooxygenase\")","CPD-701","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-702","+","NAD","+","WATER"]
["RXN-12913","1.14.13.-","(\"oleP\")","(\"8,8a-deoxyoleandolide monooxygenase\")","8,8a-deoxyoleandolide","+","NADPH","+","OXYGEN-MOLECULE","-->","oleandolide","+","NADP","+","WATER","+","PROTON"]
["RXN0-2042","1.14.13.-","(\"paaE\" \"paaC\" \"paaB\" \"paaA\" \"paaE\" \"paaA\" \"paaC\" \"paaB\")","(\"ring 1,2-phenylacetyl-CoA epoxidase\" \"ring 1,2-phenylacetyl-CoA epoxidase\")","CPD-207","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA","+","NADP","+","WATER"]
["RXN-12654","1.14.13.-","(\"penE\")","(\"1-deoxy-11-oxopentalenate oxygenase\")","1-deoxy-11-oxopentalenate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalenolactone D","+","NADP","+","WATER"]
["RXN-12653","1.14.13.-","(\"penM\")","(\"pentalenolactone synthase\")","pentalenolactone F","+","NADPH","+","OXYGEN-MOLECULE","-->","pentalenolactone","+","NADP","+",2,"WATER"]
["RXN-11898","1.14.13.-","(\"phzS\" \"phzM\")","(\"pyocyanin hydroxylase [multifunctional]\")","5-methyl-phenazine-1-carboxylate","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","pyocyanin","+","NAD","+","CARBON-DIOXIDE","+","WATER"]
["RXN-11493","1.14.13.-","(\"pOT435\")","(\"limonene hydroxylase\")","CPD-8785","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","perillyl alcohol","+","NAD","+","WATER"]
["RXN-12661","1.14.13.-","(\"ptlE\")","(\"1-deoxy-11-oxopentalenate monooxygenase (neopentalenolactone D producing)\")","1-deoxy-11-oxopentalenate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","neopentalenolactone D","+","NADP","+","WATER"]
["RXN-12658","1.14.13.-","(\"ptlF\" \"penF\")","(\"11&beta;-hydroxy-1-deoxypentalante dehydrogenase\" \"11&beta;-hydroxy-1-deoxypentalante dehydrogenase\")","11&beta;-hydroxy-1-deoxypentalenate","+","NAD","-->","1-deoxy-11-oxopentalenate","+","NADH","+","PROTON"]
["RXN-12652","1.14.13.-","(\"ptlI\" \"pntI\")","(\"pentalenene oxygenase\" \"pentalenene oxygenase\")","pentalen-13-al","+","NADPH","+","OXYGEN-MOLECULE","-->","1-deoxypentalenate","+","NADP","+","WATER"]
["RXN-11926","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","24-methylenecycloartanol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11948","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-carboxy,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11927","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-carboxy-4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11947","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11925","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11946","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","CYCLOARTENOL","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11958","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-carboxy-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11932","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-carboxy-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11937","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-carboxy-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11957","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-formyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11931","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-formyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11936","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-formyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11956","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-methyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-hydroxymethyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11930","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","CPD-4101","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-hydroxymethyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11935","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","CPD-4124","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-hydroxymethyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-8855","1.14.13.-","(\"taxoid 14&beta;-hydroxylase\")","(\"taxoid 14&beta;-hydroxylase\")","10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<->","10&beta;,14&beta;-dihydroxytaxa-4(20),11-dien-5&alpha;-yl acetate","+","NADP","+","WATER"]
["M-CRESOL-METHYLCATECHOL-RXN","1.14.13.-","(\"tbuU\" \"tbuA2\" \"tbuA1\" \"tbuC\" \"tbuV\" \"tbuB\")","(\"toluene 3-monooxygenase\")","4-methylphenol","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-METHYLCATECHOL","+","NAD","+","WATER"]
["TOLUENE-3-MONOOXYGENASE-RXN","1.14.13.-","(\"tbuU\" \"tbuA2\" \"tbuA1\" \"tbuC\" \"tbuV\" \"tbuB\")","(\"toluene 3-monooxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-methylphenol","+","NAD","+","WATER"]
["RXN-10125","1.14.13.-","(\"tfdBI\" \"tfdBII\" \"GI:170525\")","(\"phenol 2-monooxygenase\" \"2,4-dichlorophenol monooxygenase II\" \"2,4-dichlorophenol 6-monooxygenase I\")","CPD-10870","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9152","+","NADP","+","WATER"]
["RXN-9631","1.14.13.-","(\"THAH\")","(\"thalianol hydroxylase\")","CPD-10263","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","a thalian-diol","+","NAD(P)+","+","WATER"]
["TOLUENE-4-MONOOXYGENASE-RXN","1.14.13.-","(\"tmoA\" \"tmoB\" \"tmoE\" \"tmoD\" \"tmoC\" \"tmoF\")","(\"toluene-4-monooxygenase\")","TOLUENE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","4-methylphenol","+","an oxidized electron acceptor","+","WATER"]
["O-CRESOL-METHYLCATECHOL-RXN","1.14.13.-","(\"tomA4\" \"tomA1\" \"tomA3\" \"tomA5\" \"tomA2\")","(\"toluene <i>ortho</i>-monooxygenase\")","2-methylphenol","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-111","+","NAD","+","WATER"]
["TOLUENE-2-MONOOXYGENASE-RXN","1.14.13.-","(\"tomA4\" \"tomA1\" \"tomA3\" \"tomA5\" \"tomA2\")","(\"toluene <i>ortho</i>-monooxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methylphenol","+","NAD","+","WATER"]
["2-OCTAPRENYLPHENOL-HYDROX-RXN","1.14.13.-","(\"ubiB\")","(\"2-octaprenylphenol hydroxylase\")","2-OCTAPRENYLPHENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-octaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["2-OCTAPRENYL-6-METHOXYPHENOL-HYDROX-RXN","1.14.13.-","(\"ubiH\")","(\"2-octaprenyl-6-methoxyphenol hydroxylase\")","2-methoxy-6-(<i>all-trans</i>-octaprenyl)phenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-octaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["TOLUENE-SIDE-CHAIN-MONOOXYGENASE-RXN","1.14.13.-","(\"xylA\" \"xylM\" \"ntnM\" \"ntnA\")","(\"toluene monooxygenase / 4-nitrotoluene monooxygenase\" \"xylene monooxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","BENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-9908","1.14.13.-","(\"xylA\" \"xylM\")","(\"xylene monooxygenase\")","CPD-10654","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10659","+","NAD","+","WATER"]
["R546-RXN","1.14.13.-",null,"(\"2-oxo-&Delta;<sup>3</sup>-4,5,5-trimethylcyclopentenyl acetyl coA 1,2-monooxygenase\")","CPD-867","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-868","+","NADP","+","WATER"]
["3-5-XYLENOL-METHYLHYDROXYLASE-RXN","1.14.13.-",null,"(\"3,5-xylenol methylhydroxylase\")","3-methylphenol","+","NADH","+","OXYGEN-MOLECULE","-->","3-OH-BENZYL-ALCOHOL","+","NAD","+","OH"]
["IMIDHYD-RXN","1.14.13.-",null,"(\"4-imidazolone-5-propionate oxidase\")",2,"4-IMIDAZOLONE-5-PROPIONATE","+",2,"a reduced electron acceptor","+","OXYGEN-MOLECULE","-->",2,"HYDANTOIN-5-PROPIONATE","+",2,"an oxidized electron acceptor","+",2,"PROTON"]
["RXN-8009","1.14.13.-",null,"(\"chalcone 3-hydroxylase\")","CPD-3041","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","BUTEIN","+","NADP","+","WATER"]
["RXN-8735","1.14.13.-",null,"(\"deoxypodophyllotoxin 6-hydroxylase\")","CPD-8958","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8960","+","NADP","+","WATER"]
["RXN-12901","1.14.13.-",null,"(\"dimethylamine monooxygenase\")","DIMETHYLAMINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","METHYLAMINE","+","FORMALDEHYDE","+","NADP","+","WATER"]
["RXN-9807","1.14.13.-",null,"(\"fatty acid &omega;-hydroxylase\")","(9R,10S)-dihydroxystearate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","91018-TRIHYDROXYSTEARATE","+","NADP","+","WATER"]
["RXN-11336","1.14.13.-",null,"(\"laurate &omega;-hydroxylase\")","DODECANOATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12282","+","NAD","+","WATER"]
["R307-RXN","1.14.13.-",null,"(\"resorcinol hydroxylase\")","CPD-623","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8130","+","NAD","+","WATER"]
["RXN-8707","1.14.13.-",null,"(\"tryptamine 5-hydroxylase\")","TRYPTAMINE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","SEROTONIN","+","NAD(P)+","+","WATER"]
["RXN-12525","1.14.13.-",null,null,"(+)-&alpha;-santalene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","(+)-&alpha;-santalol","+","NADP","+","WATER"]
["RXN-12656","1.14.13.-",null,null,"(<i>S</i>)-&beta;-macrocarpene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","[4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol","+","NADP","+","WATER"]
["RXN-11770","1.14.13.-",null,null,"(2-<i>trans</i>-6-<i>trans</i>)-farnesoate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","juvenile hormone III acid","+","NADP","+","WATER"]
["RXN-8619","1.14.13.-",null,null,"(3<i>R</i>,6<i>E</i>)-nerolidol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(3<i>E</i>)-4,8-dimethylnona-1,3,7-triene","+","but-1-en-3-one","+","NADP","+",2,"WATER"]
["RXN-12657","1.14.13.-",null,null,"[4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde","+","NADP","+",2,"WATER"]
["RXN-12602","1.14.13.-",null,null,"<i>ent</i>-isokaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin B1","+","NADP","+","WATER"]
["RXN-12879","1.14.13.-",null,null,"<i>ent</i>-isokaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","<i>ent</i>-2&alpha;-hydroxyisokaurene","+","NADP","+","WATER"]
["RXN-12599","1.14.13.-",null,null,"<i>ent</i>-kaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin A1","+","NADP","+","WATER"]
["RXN-8085","1.14.13.-",null,null,"24-hydroxy-&beta;-amyrin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7610","+","NADP","+","WATER"]
["RXN-9234","1.14.13.-",null,null,"2-methoxy-6-(<i>all-trans</i>-decaprenyl)phenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-decaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["RXN-9226","1.14.13.-",null,null,"2-methoxy-6-(<i>all-trans</i>-heptaprenyl)phenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-heptaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["RXN3O-58","1.14.13.-",null,null,"3-HEXAPRENYL-4-HYDROXYBENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-hexaprenylbenzoate","+","NADP","+","WATER"]
["RXN-9277","1.14.13.-",null,null,"3-OCTAPRENYL-4-HYDROXYBENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-octaprenylbenzoate","+","NADP","+","WATER"]
["RXN-12788","1.14.13.-",null,null,"3-oxo-24-ethyl-cholest-4-ene","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-oxo-24-ethyl-26-hydroxy-cholest-4-ene","+","NAD","+","WATER"]
["RXN-12605","1.14.13.-",null,null,"4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde","+","NADPH","+","OXYGEN-MOLECULE","-->","zealexin A1","+","NADP","+","WATER"]
["RXN-9228","1.14.13.-",null,null,"6-methoxy-3-methyl-2-<i>all-trans</i>-heptaprenyl-1,4-benzoquinol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9861","+","NADP","+","WATER"]
["RXN-9408","1.14.13.-",null,null,"a limonene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a limonene-1,2-epoxide","+","NADP","+","WATER"]
["RXN-12257","1.14.13.-",null,null,"BENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","6-hydroxy-2-cyclohexen-one-carboxylate","+","NADP"]
["RXN-12884","1.14.13.-",null,null,"CPD-4751","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","<i>ent</i>-11&beta;-hydroxycassa-12,15-diene","+","NADP","+","WATER"]
["RXN-12883","1.14.13.-",null,null,"CPD-4754","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","(-)-9&beta;-pimara-7,15-dien-19-oate","+",3,"NADP","+",4,"WATER"]
["RXN-8083","1.14.13.-",null,null,"CPD-6948","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7609","+","NADP","+","WATER"]
["RXN-8515","1.14.13.-",null,null,"CPD-8695","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8705","+","NADP","+","WATER"]
["RXN-8519","1.14.13.-",null,null,"CPD-8696","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8709","+","NADP","+","WATER"]
["RXN-8523","1.14.13.-",null,null,"CPD-8697","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8714","+","NADP","+","WATER"]
["RXN-8535","1.14.13.-",null,null,"CPD-8699","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8726","+","NADP","+","WATER"]
["RXN-8518","1.14.13.-",null,null,"CPD-8707","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8708","+","NADP","+","WATER"]
["RXN-8520","1.14.13.-",null,null,"CPD-8709","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8710","+","NADP","+","WATER"]
["RXN-8522","1.14.13.-",null,null,"CPD-8711","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8712","+","NADP","+","WATER"]
["RXN-8524","1.14.13.-",null,null,"CPD-8714","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8715","+","NADP","+","WATER"]
["RXN-8526","1.14.13.-",null,null,"CPD-8716","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8717","+","NADP","+","WATER"]
["RXN-8531","1.14.13.-",null,null,"CPD-8721","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8722","+","NADP","+","WATER"]
["RXN-9286","1.14.13.-",null,null,"CPD-9852","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-heptaprenylbenzoate","+","NADP","+","WATER"]
["RXN-9224","1.14.13.-",null,null,"CPD-9853","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-heptaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["RXN-9232","1.14.13.-",null,null,"CPD-9862","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-decaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["RXN-9239","1.14.13.-",null,null,"CPD-9863","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-nonaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["RXN-9279","1.14.13.-",null,null,"CPD-9864","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-decaprenylbenzoate","+","NADP","+","WATER"]
["RXN-12597","1.14.13.-",null,null,"kauralexin A1","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin A3","+","NADP","+","WATER"]
["RXN-12598","1.14.13.-",null,null,"kauralexin A3","+","NADPH","+","OXYGEN-MOLECULE","-->","NADP","+","kauralexin A2","+","WATER"]
["RXN-12600","1.14.13.-",null,null,"kauralexin B1","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin B3","+","NADP","+","WATER"]
["RXN-12601","1.14.13.-",null,null,"kauralexin B3","+","NADPH","+","OXYGEN-MOLECULE","-->","NADP","+","kauralexin B2","+","WATER"]
["RXN-9278","1.14.13.-",null,null,"NONAPRENYL-4-HYDROXYBENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","NADP","+","WATER"]
["RXN-12885","1.14.13.-",null,null,"taxusin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","7&beta;-hydroxytaxusin","+","NADP","+","WATER"]
["SALICYLATE-1-MONOOXYGENASE-RXN","1.14.13.1","(\"nahG\" \"nahW\" \"salA\")","(\"salicylate 1-hydroxylase\" \"salicylate hydroxylase\" \"salicylate hydroxylase\")","CPD-110","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CATECHOL","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-10078","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10575","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","4-METHYLCATECHOL","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-9912","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10576","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-9152","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-9914","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10663","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-9152","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-10079","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10664","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","4-METHYLCATECHOL","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["1.14.13.10-RXN","1.14.13.10",null,"(\"2,6-dihydroxypyridine 3-monooxygenase\" \"2,6-dihydroxypyridine oxidase\")","CPD-123","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","NAD","+","CPD-2301","+","WATER"]
["RXN-7981","1.14.13.100",null,null,"cholest-5-ene-3&beta;,26-diol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","7-ALPHA27-DIHYDROXYCHOLESTEROL","+","NADP","+","WATER"]
["RXN-7980","1.14.13.100",null,null,"CPD-7285","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7286","+","NADP","+","WATER"]
["1.14.13.101-RXN","1.14.13.101","(\"sno1\" \"pno\" \"pno\")","(\"pyrrolizidine alkaloid N-oxygenase\" \"pyrrolizidine alkaloid N-oxygenase\" \"senecionine N-oxygenase\")","CPD-8986","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8987","+","NADP","+","WATER"]
["RXN-8386","1.14.13.102","(\"CYP71AJ1\")","(\"psoralen synthase\")","CPD-8191","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","PHYTOALEXIN-CMPD","+","NADP","+","ACETONE","+",2,"WATER"]
["1.14.13.103-RXN","1.14.13.103",null,"(\"8-dimethylallylnaringenin 2'-hydroxylase\")","CPD-9440","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9442","+","NAD(P)+","+","WATER"]
["1.14.13.104-RXN","1.14.13.104","(\"MFS\")","(\"(+)-menthofuran synthase\")","CPD-4942","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4981","+","NADP","+",2,"WATER"]
["RXN-9420","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","(-)-isodihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10064","+","NADP","+","WATER"]
["RXN-9391","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","(+)-dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10044","+","NADP","+","WATER"]
["RXN-9435","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","(+)-isodihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10068","+","NADP","+","WATER"]
["RXN-9414","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","a 1-hydroxy-2-oxolimonene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 3-isopropenyl-4-hydroxy-hexano-6-lactone","+","NADP","+","WATER"]
["RXN-9390","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","a dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 4-isopropenyl-7-methyloxepan-2-one","+","NADP","+","WATER"]
["RXN-9440","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","a menthone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 7-isopropyl-4-methyloxepan-2-one","+","NADP","+","WATER"]
["RXN-9395","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","an iso dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 6-isopropenyl-3-methyloxepan-2-one","+","NADP","+","WATER"]
["RXN-9431","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10041","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10069","+","NADP","+","WATER"]
["RXN-9415","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10057","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10059","+","NADP","+","WATER"]
["RXN-9416","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10058","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10060","+","NADP","+","WATER"]
["RXN-9442","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10102","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10108","+","NADP","+","WATER"]
["RXN-9441","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-1909","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10107","+","NADP","+","WATER"]
["RXN-9396","1.14.13.105",null,null,"(+)-dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10048","+","NADP","+","WATER"]
["RXN-9955","1.14.13.105",null,null,"a 3-isopropenyl-4-hydroxy-hexano-6-lactone","-->","a 3-isopropenyl-6-oxoheptanoate"]
["RXN-9350","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9959","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9960","+","NADP","+","WATER"]
["RXN-9351","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9959","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9961","+","NADP","+","WATER"]
["RXN-9352","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9960","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9962","+","NADP","+",2,"WATER"]
["RXN-9353","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9961","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9962","+","NADP","+",2,"WATER"]
["RXN-9409","1.14.13.107",null,"(\"limonene 1,2-monooxygenase\")","CPD-4886","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","a (4S)-limonene-1,2-epoxide","+","NAD(P)+","+","WATER"]
["RXN-9407","1.14.13.107",null,"(\"limonene 1,2-monooxygenase\")","CPD-8785","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","a (4R)-limonene-1,2-epoxide","+","NAD(P)+","+","WATER"]
["RXN-8507","1.14.13.108",null,"(\"abietadiene hydroxylase\")","abieta-7,13-diene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","abieta-7,13-dien-18-ol","+","NADP","+","WATER"]
["RXN-8508","1.14.13.109","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","abieta-7,13-dien-18-ol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8692","+","NADP","+","WATER"]
["RXN-8510","1.14.13.109","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","abieta-7,13-diene-18-al","+","NADPH","+","OXYGEN-MOLECULE","-->","abieta-7,13-diene-18-oate","+","NADP","+","WATER"]
["RXN-12799","1.14.13.109",null,null,"abieta-7,13-dien-18-ol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","abieta-7,13-diene-18-al","+","NADP","+",2,"WATER"]
["TRANS-CINNAMATE-4-MONOOXYGENASE-RXN","1.14.13.11","(\"ATC4H\")","(\"cinnamate 4-hydroxylase\")","CPD-674","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","COUMARATE","+","WATER"]
["RXN-10626","1.14.13.110",null,"(\"geranylgeraniol 18-hydroxylase\")","CPD-9087","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11423","+","NADP","+","WATER"]
["RXN-9770","1.14.13.111","(\"ssuD\" \"msmB\" \"msmA\" \"msmC\" \"msmD\")","(\"methanesulfonate monooxygenase\" \"alkanesulfonate monooxygenase\")","CPD-3746","+","NADH","+","OXYGEN-MOLECULE","-->","FORMALDEHYDE","+","SO3","+","NAD","+","WATER"]
["RXN-11101","1.14.13.112","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-3946","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-717","+","NADP","+","WATER"]
["RXN-11052","1.14.13.112",null,null,"CPD-712","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-720","+","NADP","+","WATER"]
["RXN-11186","1.14.13.113","(\"hpxO\")","(\"FAD-dependent urate hydroxylase\")","URATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-HYDROXYISOURATE","+","NAD","+","WATER"]
["RXN-7573","1.14.13.114","(\"nicC\")","(\"6-hydroxynicotinate 3-monooxygenase\" \"6-hydroxynicotinate 3-monooxygenase\")","6-HYDROXY-NICOTINATE","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","2-5-DIHYDROXYPYRIDINE","+","NAD","+","CARBON-DIOXIDE","+","WATER"]
["RXN-9689","1.14.13.115","(\"CYP71AJ4\")","(\"angelicin synthase\")","CPD-9799","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-9815","+","ACETONE","+","NADP","+",2,"WATER"]
["RXN-8922","1.14.13.116",null,"(\"geranylhydroquinone 3''-hydroxylase\")","CPD-9319","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9320","+","NADP","+","WATER"]
["RXN-9638","1.14.13.117","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","<i>N</i>-hydroxy-L-isoleucine","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-isoleucine","+","NADP","+","WATER"]
["RXN-9636","1.14.13.117","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","ILE","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-isoleucine","+","NADP","+","WATER"]
["1.14.13.117-RXN","1.14.13.117","(\"CYP79D3\" \"CYP79D2\" \"CYP79D4\" \"CYP79D1\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","ILE","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-10273","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-9639","1.14.13.117","(\"CYP79D4\" \"CYP79D3\" \"CYP79D2\" \"CYP79D1\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"isoleucine <i>N</i>-monooxygenase (oxime forming)\")","<i>N,N</i>-dihydroxy-L-isoleucine","+","PROTON","-->","CPD-10273","+","CARBON-DIOXIDE","+","WATER"]
["RXN-5064","1.14.13.118","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","<i>N</i>-hydroxy-L-valine","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-valine","+","NADP","+","WATER"]
["RXN-5063","1.14.13.118","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","VAL","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-valine","+","NADP","+","WATER"]
["1.14.13.118-RXN","1.14.13.118","(\"CYP79D2\" \"CYP79D1\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","VAL","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","2-METHYLPROPANAL-OXIME","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-5065","1.14.13.118","(\"CYP79D3\" \"CYP79D4\" \"CYP79D1\" \"CYP79D2\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","<i>N,N</i>-dihydroxy-L-valine","+","PROTON","-->","2-METHYLPROPANAL-OXIME","+","CARBON-DIOXIDE","+","WATER"]
["1.14.13.119-RXN","1.14.13.119",null,null,"(+)-5-<i>epi</i>-aristolochene","+",2,"NAD(P)H","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-4661","+",2,"NAD(P)+","+",2,"WATER"]
["BENZOATE-4-MONOOXYGENASE-RXN","1.14.13.12","(\"bphA\")","(\"benzoate 4-monooxygenase\")","NADPH","+","BENZOATE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","4-hydroxybenzoate","+","WATER"]
["RXN-8971","1.14.13.120",null,"(\"costunolide synthase\")","germacra-1(10),4,11(13)-trien-12-oate","+","NADPH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","(+)-costunolide","+","NADP","+",2,"WATER"]
["RXN-4842","1.14.13.121","(\"HPO\")","(\"premnaspirodiene oxygenase\")","(-)-vetispiradiene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","solavetivol","+","NADP","+","WATER"]
["RXN-11907","1.14.13.121","(\"HPO\")","(\"premnaspirodiene oxygenase\")","solavetivol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4721","+","NADP","+",2,"WATER"]
["RXN-7677","1.14.13.122","(\"CAO\" \"NOL\")","(\"chlorphyll b reductase\" \"chlorophyllide <i>a</i> oxygenase\")","7<sup>1</sup>-hydroxychlorophyllide <i>a</i>","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-7014","+","NADP","+",2,"WATER"]
["RXN-7676","1.14.13.122","(\"CAO\")","(\"chlorophyllide <i>a</i> oxygenase\")","CHLOROPHYLLIDE-A","+","NADPH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","7<sup>1</sup>-hydroxychlorophyllide <i>a</i>","+","NADP","+","WATER"]
["RXN-8962","1.14.13.123","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A hydroxylase\")","(+)-germacrene A","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9411","+","NADP","+","WATER"]
["RXN-12068","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","<i>N,N</i>-dihydroxy-L-phenylalanine","+","PROTON","-->","(<i>E</i>)-phenylacetaldehyde oxime","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12067","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","<i>N</i>-hydroxy-L-phenylalanine","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-phenylalanine","+","NADP","+","WATER"]
["RXN-12066","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","PHE","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-phenylalanine","+","NADP","+","WATER"]
["RXN-4602","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","PHE","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","(<i>E</i>)-phenylacetaldehyde oxime","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-1402","1.14.13.125","(\"CYP79B2\" \"CYP79B3\")","(\"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\" \"L-tryptophan <i>N</i>-monooxygenase\")","TRP","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","(<i>E</i>)-indol-3-ylacetaldoxime","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-12063","1.14.13.125","(\"CYP79B3\" \"CYP79B2\")","(\"L-tryptophan <i>N</i>-monooxygenase\" \"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\")","<i>N,N</i>-dihydroxy-L-tryptophan","+","PROTON","-->","(<i>E</i>)-indol-3-ylacetaldoxime","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12062","1.14.13.125","(\"CYP79B3\" \"CYP79B2\")","(\"L-tryptophan <i>N</i>-monooxygenase\" \"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\")","<i>N</i>-hydroxy-L-tryptophan","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-tryptophan","+","NADP","+","WATER"]
["RXN-12061","1.14.13.125","(\"CYP79B3\" \"CYP79B2\")","(\"L-tryptophan <i>N</i>-monooxygenase\" \"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\")","TRP","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-tryptophan","+","NADP","+","WATER"]
["RXN-12069","1.14.13.126","(\"Cyp24a1\" \"Fdxr\")","(\"calcidiol 24-hydroxylase / calcitriol 24-hydroxylase\")","CALCIDIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","secalciferol","+","NADP","+","WATER"]
["RXN-9830","1.14.13.126","(\"Cyp24a1\" \"Fdxr\")","(\"calcidiol 24-hydroxylase / calcitriol 24-hydroxylase\")","CALCITRIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10577","+","NADP","+","WATER"]
["RXN-10040","1.14.13.127","(\"mhpA\")","(\"3-(3-hydroxyphenyl)propionate 2-hydroxylase\")","3-hydroxy-<i>trans</i>-cinnamate","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","2,3-dihydroxy-<i>trans</i>-cinnamate","+","NAD","+","WATER"]
["MHPHYDROXY-RXN","1.14.13.127","(\"mhpA\")","(\"3-(3-hydroxyphenyl)propionate 2-hydroxylase\")","3-HYDROXYPHENYL-PROPIONATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-3-DIHYDROXYPHENYL-PROPIONATE","+","NAD","+","WATER"]
["RXN-11518","1.14.13.128",null,"(\"7-methylxanthine demethylase\")","7-METHYLXANTHINE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","XANTHINE","+","NAD(P)+","+","FORMALDEHYDE","+","WATER"]
["RXN-8025","1.14.13.129","(\"&beta;-OHase 1\" \"&beta;-OHase 2\" \"crtS\" \"crtZ\")","(\"&beta;-carotene hydroxylase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\" \"&beta;-ring hydroxylase\" \"&beta;-zeacarotene hydroxylase [multifunctional]\")","CPD1F-129","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7409","+","NAD","+","WATER"]
["RXN-8026","1.14.13.129","(\"&beta;-OHase 1\" \"&beta;-OHase 2\" \"crtS\" \"crtZ\")","(\"&beta;-carotene hydroxylase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\" \"&beta;-ring hydroxylase\" \"&beta;-zeacarotene hydroxylase [multifunctional]\")","CPD-7409","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-130","+","NAD","+","WATER"]
["RXN1F-152","1.14.13.129",null,null,"CPD1F-129","+",2,"NADH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD1F-130","+",2,"NAD","+",2,"WATER"]
["CALCIDIOL-1-MONOOXYGENASE-RXN","1.14.13.13","(\"Cyp27b1\" \"Fdxr\")","(\"25-hydroxyvitamin D<sub>3</sub> 1&alpha;-hydroxylase\")","CALCIDIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CALCITRIOL","+","NADP","+","WATER"]
["RXN-12222","1.14.13.130","(\"AAur_0618\" \"RHA1_ro03853\")","(\"pyrrole-2-carboxylate monooxygenase\" \"pyrrole-2-carboxylate monooxygenase\")","PYRROLE-2-CARBOXYLATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-hydroxypyrrole-2-carboxylate","+","NAD","+","WATER"]
["RXN-9740","1.14.13.131","(\"dmoA\" \"dmoB\")","(\"NADH-dependent dimethylsulfide monooxygenase\")","dimethyl sulfide","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7671","+","FORMALDEHYDE","+","NAD","+","WATER"]
["SQUALENE-MONOOXYGENASE-RXN","1.14.13.132","(\"ERG1\" \"SE\" \"MCA2872\" \"SQE1\" \"SQLE\")","(\"squalene monooxygenase\" \"squalene monooxygenase\" \"squalene monooxygenase\" \"squalene epoxidase\" \"squalene monooxygenase\")","SQUALENE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","+","NADP","+","WATER"]
["RXN-12649","1.14.13.133","(\"ptlI\" \"pntI\")","(\"pentalenene oxygenase\" \"pentalenene oxygenase\")","CPD-1763","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalen-13-ol","+","NADP","+","WATER"]
["RXN-12650","1.14.13.133","(\"ptlI\" \"pntI\")","(\"pentalenene oxygenase\" \"pentalenene oxygenase\")","pentalen-13-ol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalen-13-al","+","NADP","+",2,"WATER"]
["RXN-12680","1.14.13.134","(\"CYP88D6\")","(\"&beta;-amyrin 11-oxidase / &beta;-amyrin 11-hydroxylase\")","CPD-6948","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","11-oxo-&beta;-amyrin","+",2,"NADP","+",3,"WATER"]
["RXN-12763","1.14.13.135",null,"(\"1-hydroxy-2-naphthoate hydroxylase\")","HYDROXYNAPHTHOATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","naphthalene-1,2-diol","+","NAD(P)+","+","CARBON-DIOXIDE","+","WATER"]
["RXN-3283","1.14.13.136","(\"IFS1\" \"IFS-Tp\" \"CYP Ge-8\")","(\"isoflavone synthase\" \"isoflavone synthase\" \"isoflavone synthase\")","CPD-3061","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2,7,4'-trihydroxyisoflavanone","+","NADP","+","WATER"]
["TRANS-CINNAMATE-2-MONOOXYGENASE-RXN","1.14.13.14",null,"(\"cinnamate 2-hydroxylase\")","CPD-674","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","2-COUMARATE","+","WATER"]
["CHOLESTANETRIOL-26-MONOOXYGENASE-RXN","1.14.13.15","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL","+","NADP","+","WATER"]
["RXN-9842","1.14.13.15","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","CPD-7238","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10586","+","NADP","+","WATER"]
["CYCLOPENTANONE-MONOOXYGENASE-RXN","1.14.13.16",null,null,"NADPH","+","CYCLOPENTANONE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","5-VALEROLACTONE","+","WATER"]
["CHOLESTEROL-7-ALPHA-MONOOXYGENASE-RXN","1.14.13.17","(\"Cyp7a1\" \"Por\")","(\"cholesterol 7&alpha;-hydroxylase\")","CHOLESTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-266","+","NADP","+","WATER"]
["1.14.13.18-RXN","1.14.13.18",null,null,"NAD(P)H","+","4-HYDROXYPHENYLACETATE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD(P)+","+","HOMOGENTISATE","+","WATER"]
["TAXIFOLIN-8-MONOOXYGENASE-RXN","1.14.13.19",null,null,"CPD-474","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","NAD(P)+","+","23-DIHYDROGOSSYPETIN","+","WATER"]
["4-HYDROXYBENZOATE-3-MONOOXYGENASE-RXN","1.14.13.2","(\"pobA\" \"pobA\" \"pobA\")","(\"4-hydroxybenzoate hydroxylase\" \"<i>p</i>-hydroxybenzoate hydroxylase\" \"<i>p</i>-hydroxybenzoate hydroxylase\")","4-hydroxybenzoate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-4-DIHYDROXYBENZOATE","+","NADP","+","WATER"]
["24-DICHLOROPHENOL-6-MONOOXYGENASE-RXN","1.14.13.20","(\"tfdBI\" \"tfdBII\")","(\"2,4-dichlorophenol monooxygenase II\" \"2,4-dichlorophenol 6-monooxygenase I\")","24-DICHLOROPHENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","35-DICHLOROCATECHOL","+","NADP","+","WATER"]
["RXN-9866","1.14.13.20","(\"tfdBII\" \"tfdBI\")","(\"2,4-dichlorophenol 6-monooxygenase I\" \"2,4-dichlorophenol monooxygenase II\")","CPD-10615","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10616","+","NADP","+","WATER"]
["RXN-9900","1.14.13.20",null,null,"CPD-10649","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10650","+","NADP","+","WATER"]
["RXN-525","1.14.13.21","(\"AT5g07990\" \"Ht1\")","(\"flavonoid 3'-hydroxylase\" \"flavonoid 3'-hydroxylase\")","DIHYDROKAEMPFEROL-CMPD","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-474","+","NADP","+","WATER"]
["RXN-7652","1.14.13.21","(\"SHT12\" \"AT5g07990\")","(\"flavonoid 3'-hydroxylase\" \"flavonoid 3'-hydroxylase\")","(2<i>S</i>)-naringenin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6994","+","NADP","+","WATER"]
["RXN-7651","1.14.13.21","(\"SHT12\")","(\"flavonoid 3'-hydroxylase\")","CPD-431","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","5734-TETRAHYDROXYFLAVONE","+","NADP","+","WATER"]
["FLAVONOID-3-MONOOXYGENASE-RXN","1.14.13.21",null,null,"a flavonoid","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 3'-hydroxy-flavonoid","+","NADP","+","WATER"]
["CYCLOHEXANONE-MONOOXYGENASE-RXN","1.14.13.22","(\"chnB\")","(\"cyclohexanone monooxygenase\")","CYCLOHEXANONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-101","+","NADP","+","WATER"]
["3-HYDROXYBENZOATE-4-MONOOXYGENASE-RXN","1.14.13.23",null,"(\"3-hydroxybenzoate 4-hydroxylase\")","NADPH","+","3-HYDROXYBENZOATE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","3-4-DIHYDROXYBENZOATE","+","WATER"]
["3-HYDROXYBENZOATE-6-MONOOXYGENASE-RXN","1.14.13.24","(\"xlnD\")","(\"3-hydroxybenzoate 6-hydroxylase I\")","NADH","+","3-HYDROXYBENZOATE","+","OXYGEN-MOLECULE","+","PROTON","-->","NAD","+","CPD-633","+","WATER"]
["METHANE-MONOOXYGENASE-RXN","1.14.13.25","(\"orfY\" \"mmoB\" \"mmoC\" \"mmoX\" \"mmoY\" \"mmoZ\" \"mmoX\" \"mmoY\" \"mmoZ\" \"mmoC\" \"mmoB\" \"orfY\")","(\"soluble methane monooxygenase\" \"soluble methane monooxygenase\")","CH4","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","METOH","+","NAD(P)+","+","WATER"]
["PHOSPHATIDYLCHOLINE-12-MONOOXYGENASE-RXN","1.14.13.26","(\"FAH12\")","(\"oleate 12-hydroxylase\")","a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","a 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine","+","NAD","+","WATER"]
["4-AMINOBENZOATE-1-MONOOXYGENASE-RXN","1.14.13.27",null,null,"4-aminobenzoate","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-259","+","CARBON-DIOXIDE","+","NAD(P)+","+","WATER"]
["RXN-4505","1.14.13.28","(\"CYP93A1\")","(\"3,9-dihydroxypterocarpan 6a-monooxygenase\" \"3,9-dihydroxypterocarpan 6a-monooxygenase\")","CPD-4402","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","6AS11AS-36A9-TRIHYDROXYPTEROCARPAN","+","NADP","+","WATER"]
["4-NITROPHENOL-2-MONOOXYGENASE-RXN","1.14.13.29","(\"nphA2\" \"nphA1\")","(\"4-nitrocatechol hydrolase / 4-nitrophenol hydroxylase\")","P-NITROPHENOL","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-158","+","NAD","+","WATER"]
["RXN-11003","1.14.13.30","(\"CYP4F2\")","(\"cytochrome P450 4F2\")","ALPHA-TOCOPHEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11960","+","NADP","+","WATER"]
["LEUKOTRIENE-B4-20-MONOOXYGENASE-RXN","1.14.13.30",null,null,"leukotriene B<sub>4</sub>","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","20-OH-LTB4","+","WATER"]
["2-NITROPHENOL-2-MONOOXYGENASE-RXN","1.14.13.31",null,"(\"2-nitrophenol 2-monooxygenase\")","NADPH","+","CPD-258","+","OXYGEN-MOLECULE","+",3,"PROTON","-->","NITRITE","+","NADP","+","CATECHOL","+","WATER"]
["ALBENDAZOLE-MONOOXYGENASE-RXN","1.14.13.32",null,null,"NADPH","+","ALBENDAZOLE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","ALBENDAZOLE-S-OXIDE","+","WATER"]
["1.14.13.33-RXN","1.14.13.33",null,null,"NAD(P)H","+","4-hydroxybenzoate","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD(P)+","+","3-4-DIHYDROXYBENZOATE","+","WATER"]
["LEUKOTRIENE-E4-20-MONOOXYGENASE-RXN","1.14.13.34",null,null,"NADPH","+","leukotriene-E4","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","20-HYDROXY-LEUKOTRIENE-E4","+","WATER"]
["1.14.13.35-RXN","1.14.13.35",null,null,"ANTHRANILATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","AMMONIA","+","NADP","+","2-3-DIHYDROXYBENZOATE"]
["1.14.13.36-RXN","1.14.13.36","(\"C3H1\" \"CYP98A35\" \"REF8\")","(\"p-coumaroyl shikimate/quinate 3'-hydroxylase\" \"p-coumaroyl ester 3'-hydroxylase\" \"p-coumaroyl quinate/shikimate 3'-hydroxylase\" \"5-O-(4-coumaroyl)-D-quinate/shikimate 3'-hydroxylase\")","4-COUMAROYLQUINATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CAFFEOYLQUINATE","+","NADP","+","WATER"]
["RXN-2581","1.14.13.36","(\"REF8\" \"CYP98A35\" \"CYP98A36\")","(\"p-coumaroyl ester 3'-hydroxylase\" \"p-coumaroyl ester 3'-hydroxylase\" \"5-O-(4-coumaroyl)-D-quinate/shikimate 3'-hydroxylase\" \"p-coumaroyl shikimate/quinate 3'-hydroxylase\")","CPD-412","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CAFFEOYLSHIKIMATE","+","NADP","+","WATER"]
["RXN-8180","1.14.13.37",null,"(\"(S)-cis-N-methylstylopine 14-hydroxylase\")","CPD-7846","+","NADPH","+","OXYGEN-MOLECULE","-->","PROTOPINE","+","NADP","+","WATER"]
["1.14.13.37-RXN","1.14.13.37",null,null,"NADPH","+","S-N-METHYLCANADINE","+","OXYGEN-MOLECULE","<=>","NADP","+","ALLOCRYPTOPINE","+","WATER"]
["ANHYDROTETRACYCLINE-MONOOXYGENASE-RXN","1.14.13.38",null,null,"NADPH","+","ANHYDROTETRACYCLINE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","12-DEHYDROTETRACYCLINE","+","WATER"]
["NITRIC-OXIDE-SYNTHASE-RXN","1.14.13.39","(\"NOS1\" \"NOS2\" \"NOS3\" \"NOS\")","(\"nitric oxide synthase\" \"eNOS\" \"iNOS\" \"nNOS\")","n ","NADPH","+","ARG","+","m oxygen","-->","L-CITRULLINE","+","n ","NADP","+","NITRIC-OXIDE"]
["MELILOTATE-3-MONOOXYGENASE-RXN","1.14.13.4",null,null,"MELILOTATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","2-3-DIHYDROXYPHENYL-PROPIONATE","+","NAD","+","WATER"]
["ANTHRANILOYL-COA-MONOOXYGENASE-RXN","1.14.13.40","(\"abmA\")","(\"2-amninobenzoyl-CoA monooxygenase/reductase\")","2-AMINOBENZOYL-COA","+",2,"NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA","+",2,"NAD(P)+","+","WATER"]
["RXN-7748","1.14.13.41","(\"cyp79A1\")","(\"cytochrome P-450<SUB>TYR</SUB>\")","CPD-267","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7070","+","NADP","+","WATER"]
["RXN-7749","1.14.13.41","(\"cyp79A1\")","(\"cytochrome P-450<SUB>TYR</SUB>\")","CPD-7070","+","PROTON","-->","CPD-1041","+","CARBON-DIOXIDE","+","WATER"]
["TYROSINE-N-MONOOXYGENASE-RXN","1.14.13.41","(\"cyp79A1\")","(\"cytochrome P-450<SUB>TYR</SUB>\")","TYR","+","NADPH","+","OXYGEN-MOLECULE","-->","NADP","+","CPD-267","+","WATER"]
["QUESTIN-MONOOXYGENASE-RXN","1.14.13.43",null,null,"QUESTIN","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","DESMETHYLSULOCHRIN","+","NADP"]
["2-HYDROXYBIPHENYL-3-MONOOXYGENASE-RXN","1.14.13.44",null,null,"NADH","+","CPD-946","+","OXYGEN-MOLECULE","+","PROTON","<=>","BIPHENYL-23-DIOL","+","NAD","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.46",null,null,"NADPH","+","(-)-menthol","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","<i>p</i>-menthane-3,8-diol","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.47","(\"PM2\" \"PM17\" \"GI:289466125\")","(\"(-)-limonene-7-hydroxylase\" \"(-)-limonene-3-hydroxylase\" \"(-)-limonene-3-hydroxylase\")","CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-263","+","NADP","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.48","(\"SM12\" \"GI:289466125\" \"CYP71D18\")","(\"(-)-(4S)-Limonene-6-hydroxylase\" \"(-)-limonene-7-hydroxylase\" \"(-)-limonene-6-hydroxylase\")","CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10051","+","NADP","+","WATER"]
["RXN-9465","1.14.13.48",null,null,"CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10050","+","NADP","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.49","(\"GI:289466125\")","(\"(-)-limonene-7-hydroxylase\")","CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-261","+","NADP","+","WATER"]
["IMIDAZOLEACETATE-4-MONOOXYGENASE-RXN","1.14.13.5",null,null,"4-IMIDAZOLEACETATE","+","NADH","+","OXYGEN-MOLECULE","<=>","5-HYDROXY-4-IMIDAZOLEACETATE","+","NAD","+","WATER"]
["PCP4MONO-RXN","1.14.13.50","(\"pcpB\")","(\"pentachlorophenol hydroxylase\")","PENTACHLOROPHENOL","+",2,"NADPH","+","OXYGEN-MOLECULE","<->","TETRACHLOROHYDROQUINONE","+","CL-","+",2,"NADP","+","WATER"]
["RXN-8670","1.14.13.50",null,null,"CPD-10489","+","NADPH","+","OXYGEN-MOLECULE","<=>","TETRACHLOROHYDROQUINONE","+","NADP","+","WATER"]
["6-OXOCINEOLE-DEHYDROGENASE-RXN","1.14.13.51",null,"(\"6-oxocineole oxygenase\")","NADPH","+","CPD-790","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CPD-788","+","WATER"]
["RXN-3761","1.14.13.52","(\"CYP81E9\")","(\"isoflavone 3'-hydroxylase\" \"isoflavone 3'-hydroxylase\")","BIOCHANIN-A","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3622","+","NADP","+","WATER"]
["RXN-3762","1.14.13.52","(\"CYP81E9\")","(\"isoflavone 3'-hydroxylase\" \"isoflavone 3'-hydroxylase\")","FORMONONETIN","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9539","+","NADP","+","WATER"]
["RXN-3765","1.14.13.53","(\"CYP81E3\" \"CYP81E7\" \"CYP81E1\")","(\"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone 2'-hydroxylase\" \"isoflavone 2'-hydroxylase\")","CPD-3628","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3629","+","NADP","+","WATER"]
["ISOFLAVONE-2-HYDROXYLASE-RXN","1.14.13.53","(\"CYP81E7\" \"CYP81E1\" \"CYP81E3\")","(\"isoflavone 2'-hydroxylase\" \"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone 2'-hydroxylase\")","NADPH","+","FORMONONETIN","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","2-HYDROXYFORMONONETIN","+","WATER"]
["RXN-7819","1.14.13.54",null,null,"17-ALPHA-HYDROXYPROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","<=>","androst-4-en-3,17-dione","+","ACET","+","NADP","+","WATER"]
["1.14.13.54-RXN","1.14.13.54",null,null,"a ketosteroid","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a steroid ester","+","NADP","+","WATER"]
["RXN-12713","1.14.13.54",null,null,"androst-4-en-3,17-dione","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","TESTOLOLACTONE","+","NADP","+","WATER"]
["RXN-7817","1.14.13.54",null,null,"PROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-271","+","NADP","+","WATER"]
["1.14.13.55-RXN","1.14.13.55",null,"(\"protopine-6-hydroxylase\")","NADPH","+","PROTOPINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","6-HYDROXYPROTOPINE","+","WATER"]
["1.14.13.56-RXN","1.14.13.56",null,"(\"dihydrosanguinarine-10-hydroxylase\")","NADPH","+","DIHYDROSANGUINARINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","10-HYDROXYDIHYDROSANGUINARINE","+","WATER"]
["1.14.13.57-RXN","1.14.13.57",null,"(\"dihydrochelirubine-12-hydroxylase\")","NADPH","+","DIHYDROCHELIRUBINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","12-HYDROXYDIHYDROCHELIRUBINE","+","WATER"]
["1.14.13.58-RXN","1.14.13.58",null,null,"BENZOYLCOA","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CPD-264","+","WATER"]
["1.14.13.59-RXN","1.14.13.59","(\"iucD\")","(\"L-lysine 6-monooxygenase\")","LYS","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-265","+","NADP","+","WATER"]
["ORCINOL-2-MONOOXYGENASE-RXN","1.14.13.6",null,"(\"orcinol hydroxylase\")","ORCINOL-CPD","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-616","+","NAD","+","WATER"]
["1.14.13.60-RXN","1.14.13.60",null,null,"cholest-5-ene-3&beta;,26-diol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","7-ALPHA27-DIHYDROXYCHOLESTEROL","+","NADP","+","WATER"]
["1.14.13.61-RXN","1.14.13.61",null,null,"NADH","+","QUINOLIN-2-OL","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","QUINOLIN-28-DIOL","+","WATER"]
["1.14.13.62-RXN","1.14.13.62",null,null,"NADH","+","QUINOLIN-4-OL","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","QUINOLIN-34-DIOL","+","WATER"]
["1.14.13.63-RXN","1.14.13.63",null,null,"3-HYDROXYPHENYLACETATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","HOMOGENTISATE","+","NAD(P)+","+","WATER"]
["1.14.13.64-RXN","1.14.13.64",null,null,"NAD(P)H","+","4-hydroxybenzoate","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","NAD(P)+","+","CARBON-DIOXIDE","+","HYDROQUINONE","+","WATER"]
["1.14.13.66-RXN","1.14.13.66",null,null,"NADPH","+","2-HYDROXYCYCLOHEXAN-1-ONE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","6-HYDROXYHEXAN-6-OLIDE","+","WATER"]
["1.14.13.67-RXN","1.14.13.67",null,null,"NADPH","+","QUININE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","3-HYDROXYQUININE","+","WATER"]
["1.14.13.68-RXN","1.14.13.68","(\"cyp71E1\")","(\"4-hydroxyphenylacetaldehyde oxime monooxygenase\")","CPD-1041","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-648","+","NADP","+",2,"WATER"]
["RXN-12240","1.14.13.68","(\"cyp71E1\")","(\"4-hydroxyphenylacetaldehyde oxime monooxygenase\")","CPD-1041","-->","CPD-1074","+","WATER"]
["1.14.13.42-RXN","1.14.13.68","(\"cyp71E1\")","(\"4-hydroxyphenylacetaldehyde oxime monooxygenase\")","NADPH","+","CPD-1074","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CPD-648","+","WATER"]
["1.14.13.69-RXN","1.14.13.69","(\"aamA\" \"aamE\" \"aamB\" \"aamF\" \"aamC\" \"aamD\")","(\"alkene monooxygenase\")","PROPENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","R-12-EPOXYPROPANE","+","NAD","+","WATER"]
["RXN-8806","1.14.13.69","(\"aamA\" \"aamE\" \"aamB\" \"aamF\" \"aamC\" \"aamD\")","(\"alkene monooxygenase\")","PROPENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","S-12-EPOXYPROPANE","+","NAD","+","WATER"]
["RXN-9957","1.14.13.69",null,null,"PROPENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 1,2-epoxypropane","+","NAD","+","WATER"]
["PHENOL-2-MONOOXYGENASE-RXN","1.14.13.7","(\"dmpM\" \"dmpL\" \"dmpN\" \"dmpO\" \"dmpP\" \"GI:170525\")","(\"phenol 2-monooxygenase\" \"phenol 2-monooxygenase\")","NADPH","+","PHENOL","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CATECHOL","+","WATER"]
["RXN66-304","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-4568","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4573","+","NADP","+",2,"WATER"]
["RXN66-305","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-4573","+","NADPH","+","OXYGEN-MOLECULE","-->","44-DIMETHYL-CHOLESTA-812-24-TRIENOL","+","NADP","+","FORMATE","+","WATER"]
["RXN66-11","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-8606","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8607","+","NADP","+","WATER"]
["RXN66-12","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-8607","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8608","+","NADP","+",2,"WATER"]
["RXN66-13","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-8608","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8609","+","FORMATE","+","NADP","+","WATER"]
["RXN66-303","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","LANOSTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4568","+","NADP","+","WATER"]
["1.14.13.70-RXN","1.14.13.70","(\"CYP51G1\" \"OBT14DM\")","(\"obtusifoliol-14&alpha;-demethylase\" \"obtusifoliol 14&alpha;-demethylase\")","OBTUSIFOLIOL","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","-->","4&alpha;-methyl-5&alpha;-ergosta-8,14,24(28)-trien-3&beta;-ol","+","FORMATE","+",3,"NADP","+",4,"WATER"]
["RXN-11881","1.14.13.70","(\"CYP51G1\")","(\"obtusifoliol 14&alpha;-demethylase\")","4&alpha;,14&alpha;-dimethyl-5&alpha;-cholesta-8,24-dien-3&beta;-ol","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","4&alpha;-methyl-5&alpha;-cholesta-8,14,24-trien-3&beta;-ol","+","FORMATE","+",3,"NADP","+",4,"WATER"]
["RXN3O-130","1.14.13.70","(\"ERG11\" \"CYP51A1\")","(\"cytochrome P450 51A1\" \"cytochrome P450 51\")","LANOSTEROL","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","-->","44-DIMETHYL-CHOLESTA-812-24-TRIENOL","+","FORMATE","+",3,"NADP","+",4,"WATER"]
["1.14.13.71-RXN","1.14.13.71","(\"CYP80B1v1\")","(\"(S)-N-methylcoclaurine 3'-hydroxylase\")","NADPH","+","S-N-METHYLCOCLAURINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","3-HYDROXY-N-METHYL-S-COCLAURINE","+","WATER"]
["RXN66-315","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","4&alpha;-methyl-zymosterol","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4579","+","NAD(P)+","+","WATER"]
["RXN66-310","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","44-DIMETHYL-824-CHOLESTADIENOL","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4575","+","NAD(P)+","+","WATER"]
["RXN66-311","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4575","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4576","+","NAD(P)+","+",2,"WATER"]
["RXN66-312","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4576","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-4577","+","NAD(P)+","+","WATER"]
["RXN66-316","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4579","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4580","+","NAD(P)+","+",2,"WATER"]
["RXN66-317","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4580","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-4702","+","NAD(P)+","+","WATER"]
["RXN66-20","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-4184","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8617","+","NAD(P)+","+","WATER"]
["RXN66-15","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8610","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8611","+","NAD(P)+","+","WATER"]
["RXN66-16","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8611","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8612","+","NAD(P)+","+",2,"WATER"]
["RXN66-17","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8612","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-8613","+","NAD(P)+","+","WATER"]
["RXN66-21","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8617","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8618","+","NAD(P)+","+",2,"WATER"]
["RXN66-22","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8618","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-8619","+","NAD(P)+","+","WATER"]
["RXN-6269","1.14.13.72",null,null,"CPD-5845","+","NAD(P)H","+","OXYGEN-MOLECULE","<=>","CPD-5846","+","NAD(P)+","+","WATER"]
["RXN-6271","1.14.13.72",null,null,"CPD-5847","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-5845","+","NAD(P)+","+",2,"WATER"]
["1.14.13.72-RXN","1.14.13.72",null,null,"NAD(P)H","+","44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-5847","+","NAD(P)+","+","WATER"]
["1.14.13.73-RXN","1.14.13.73","(\"CYP71D12\")","(\"tabersonine 16-hydroxylase\" \"tabersonine 16-hydroxylase\")","NADPH","+","TABERSONINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","16-HYDROXYTABERSONINE","+","WATER"]
["1.14.13.74-RXN","1.14.13.74",null,"(\"deoxyloganin 7-hydroxylase\")","NADPH","+","7-DEOXYLOGANIN","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","LOGANIN","+","WATER"]
["RXN-4521","1.14.13.74",null,null,"CPD-9981","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","LOGANATE","+","WATER"]
["1.14.13.75-RXN","1.14.13.75",null,null,"NADPH","+","VINORINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","VOMILENINE","+","WATER"]
["1.14.13.76-RXN","1.14.13.76","(\"taxane 10&beta;-hydroxylase\")","(\"taxane 10&beta;-hydroxylase\")","NADPH","+","TAXA-42011-DIEN-5-ALPHA-YL-ACETATE","+","OXYGEN-MOLECULE","+","PROTON","<->","NADP","+","10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH","+","WATER"]
["1.14.13.77-RXN","1.14.13.77","(\"taxane 13&alpha;-hydroxylase\")","(\"taxane 13&alpha;-hydroxylase\")","NADPH","+","TAXA-42011-DIEN-5A-OL","+","OXYGEN-MOLECULE","+","PROTON","<->","NADP","+","TAXA-42011-DIEN-5A13A-DIOL","+","WATER"]
["RXN-7580","1.14.13.78","(\"KO1\" \"P450-4\" \"KO1\")","(\"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\")","<i>ent</i>-kaurenal","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-132","+","NADP","+","WATER"]
["1.14.13.78-RXN","1.14.13.78","(\"KO1\" \"P450-4\" \"KO1\")","(\"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\")","<i>ent</i>-kaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","<i>ent</i>-kaurenol","+","WATER"]
["RXN-5242","1.14.13.78","(\"KO1\" \"P450-4\" \"KO1\")","(\"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\")","<i>ent</i>-kaurenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>ent</i>-kaurenal","+","NADP","+",2,"WATER"]
["RXN1F-161","1.14.13.79","(\"KAO1\" \"KAO2\" \"P450-1\" \"KAO1\" \"KAO2\")","(\"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\")","CPD1F-138","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-95","+","NADP","+","WATER"]
["1.14.13.79-RXN","1.14.13.79","(\"KAO2\" \"KAO1\" \"P450-1\" \"KAO1\" \"KAO2\")","(\"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\")","CPD1F-132","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-136","+","NADP","+","WATER"]
["RXN1F-160","1.14.13.79","(\"KAO2\" \"KAO1\" \"P450-1\" \"KAO1\" \"KAO2\")","(\"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\")","CPD1F-136","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-138","+","NADP","+",2,"WATER"]
["RXN66-81","1.14.13.8","(\"FMO3\")","(\"dimethylaniline monooxygenase (n-oxide forming) 3\")","NICOTINE","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-2743","+","NADP","+","WATER"]
["1.14.13.8-RXN","1.14.13.8","(\"FMO3\")","(\"dimethylaniline monooxygenase (n-oxide forming) 3\")","NN-DIMETHYLANILINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NN-DIMETHYLANILINE-N-OXIDE","+","NADP","+","WATER"]
["RXN-10746","1.14.13.80",null,null,"CPD-8785","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-260","+","NADP","+","WATER"]
["RXN-5284","1.14.13.81","(\"CHL27\" \"acsF\")","(\"aerobic magnesium-protoporphyrin IX monomethyl ester cyclase\" \"magnesium protoporphyrin IX monomethyl ester cyclase\")","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","divinyl protochlorophyllide <i>a</i>","+","NADP","+",2,"WATER"]
["RXN-5283","1.14.13.81","(\"CHL27\" \"acsF\")","(\"aerobic magnesium-protoporphyrin IX monomethyl ester cyclase\" \"magnesium protoporphyrin IX monomethyl ester cyclase\")","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADP","+",2,"WATER"]
["RXN-5282","1.14.13.81","(\"CHL27\" \"acsF\")","(\"aerobic magnesium-protoporphyrin IX monomethyl ester cyclase\" \"magnesium protoporphyrin IX monomethyl ester cyclase\")","MG-PROTOPORPHYRIN-MONOMETHYL-ESTER","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADP","+","WATER"]
["RXN-10891","1.14.13.82","(\"vanA\" \"vanB\")","(\"vanillate <i>O</i>-demethylase\")","VANILLATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","3-4-DIHYDROXYBENZOATE","+","FORMALDEHYDE","+","NAD","+","WATER"]
["R321-RXN","1.14.13.83","(\"cobG\" \"cobZ\")","(\"precorrin 3B synthase\" \"precorrin-3B synthase\")","CPD-642","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-643","+","NAD","+","WATER"]
["1.14.13.84-RXN","1.14.13.84",null,null,"CPD-10598","+","NAD(P)H","+","OXYGEN-MOLECULE","<=>","4-HYDROXYPHENYLACETATE","+","NAD(P)+","+","WATER"]
["RXN-4511","1.14.13.85",null,"(\"glyceollin synthase\")","CPD-4403","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4405","+","NADP","+",2,"WATER"]
["RXN-4512","1.14.13.85",null,"(\"glyceollin synthase\")","CPD-4404","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4406","+","NADP","+",2,"WATER"]
["RXN-4513","1.14.13.85",null,"(\"glyceollin synthase\")","CPD-4404","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4407","+","NADP","+",2,"WATER"]
["RXN-7750","1.14.13.86","(\"IFS1\")","(\"isoflavone synthase\")","CPD-431","+","NADPH","+","OXYGEN-MOLECULE","+",3,"PROTON","-->","CPD-3161","+","NADP","+","WATER"]
["1.14.13.87-RXN","1.14.13.87",null,"(\"licodione synthase\")","CPD-3061","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","LICODIONE","+","NAD(P)+","+","WATER"]
["RXN-7782","1.14.13.88","(\"AJ011862\")","(\"flavonoid 3',5'-hydroxylase\")","DIHYDROKAEMPFEROL-CMPD","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-7087","+",2,"NADP","+",2,"WATER"]
["RXN-7921","1.14.13.88","(\"Hf1\" \"Hf2\")","(\"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\")","CPD-6994","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7214","+","NADP","+","WATER"]
["RXN-7783","1.14.13.88","(\"Hf2\" \"Hf1\" \"AJ011862\" \"TG1\")","(\"flavonoid 3',5'-hydroxylase / flavonoid 3'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\")","a flavanone","+","NADPH","+","OXYGEN-MOLECULE","<=>","a 3' hydroxy flavanone","+","NADP","+","WATER"]
["RXN-8671","1.14.13.88","(\"TG1\" \"AJ011862\" \"Hf1\" \"Hf2\")","(\"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase / flavonoid 3'-hydroxylase\")","a 3' hydroxy flavanone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 3',5'-dihydroxy isoflavanone","+","NADP","+","WATER"]
["RXN-7141","1.14.13.89","(\"CYP81E1\")","(\"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone-2'-hydroxylase\")","CPD-3141","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6641","+","NADP","+","WATER"]
["RXN-4501","1.14.13.89","(\"CYP81E1\")","(\"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone-2'-hydroxylase\")","DAIDZEIN","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-HYDROXYDAIDZEIN","+","NADP","+","WATER"]
["RXN-11846","1.14.13.89",null,null,"an isoflavone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 2'-hydroxyisoflavone","+","NADP","+","WATER"]
["RXN-11641","1.14.13.89",null,null,"dihydrodaidzein","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-HYDROXY-23-DIHYDRODAIDZEIN","+","NADP","+","WATER"]
["KYNURENINE-3-MONOOXYGENASE-RXN","1.14.13.9","(\"BNA4\" \"KMO\")","(\"kynurenine 3-monooxygenase\" \"kynurenine 3-monooxygenase\")","NADPH","+","L-KYNURENINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","3-HYDROXY-L-KYNURENINE","+","WATER"]
["RXN-7978","1.14.13.90","(\"ABA2\" \"ABA2\" \"ABA1\" \"ZE\" \"ZEP\")","(\"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\")","CPD1F-130","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-131","+","NAD(P)+","+","WATER"]
["RXN-7979","1.14.13.90","(\"ABA2\" \"ABA2\" \"ABA1\")","(\"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\")","CPD1F-131","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-133","+","NAD(P)+","+","WATER"]
["1.14.13.91-RXN","1.14.13.91",null,"(\"deoxysarpagine hydroxylase\")","10-DEOXYSARPAGINE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4243","+","NAD(P)+","+","WATER"]
["1.14.13.92-RXN","1.14.13.92",null,null,"CPD-7233","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-6501","+","NAD(P)+","+","WATER"]
["1.14.13.93-RXN","1.14.13.93","(\"CYP707A1\" \"CYP707A2\" \"CYP707A3\" \"CYP707A4\" \"ABA8'OH-1\")","(\"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\")","2-<i>cis</i>-abscisate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7234","+","NADP","+","WATER"]
["1.14.13.94-RXN","1.14.13.94",null,null,"CPD-7235","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7236","+","NAD(P)+","+","WATER"]
["1.14.13.95-RXN","1.14.13.95","(\"POR\" \"CYP8B1\")","(\"7&alpha;-hydroxycholest-4-en-3-one 12&alpha;-hydroxylase\")","CPD-1087","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7237","+","NADP","+","WATER"]
["1.14.13.96-RXN","1.14.13.96",null,null,"CPD-7238","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP","+","NAD(P)+","+","WATER"]
["RXN-7977","1.14.13.97",null,null,"CPD-7235","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7284","+","NADP","+","WATER"]
["RXN-7976","1.14.13.97",null,null,"CPD-7283","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7282","+","NADP","+","WATER"]
["1.14.13.98-RXN","1.14.13.98",null,null,"CHOLESTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7239","+","NADP","+","WATER"]
["1.14.13.99-RXN","1.14.13.99",null,null,"CPD-7240","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10481","+","NADP","+","WATER"]
["RXN-10135","1.14.14.-","(\"tftD\")","(\"chlorophenol-4-monooxygenase\")","25-DICHLOROHYDROQUINONE","+","FADH2","+","OXYGEN-MOLECULE","-->","5-chlorohydroxyquinone","+","CL-","+","FAD","+","WATER","+",2,"PROTON"]
["RXN-10134","1.14.14.-","(\"tftD\")","(\"chlorophenol-4-monooxygenase\")","CPD-10895","+","FADH2","+","OXYGEN-MOLECULE","-->","2,5-dichloro-<i>p</i>-quinone","+","CL-","+","FAD","+","WATER"]
["RXN1F-18","1.14.14.-",null,null,"unknown","<=>","INDOLE-3-CARBOXALDEHYDE"]
["UNSPECIFIC-MONOOXYGENASE-RXN","1.14.14.1","(\"CYP19A1\" \"CYP2A6\" \"CYP2B6\")","(\"cytochrome P450 2B6\" \"cytochrome P450 2A6\" \"cytochrome P450 19A1\")","RH","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","<=>","ROH","+","an oxidized flavoprotein","+","WATER"]
["RXN66-345","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-hydroxyandrostenedione","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-oxoandrostenedione","+","an oxidized flavoprotein","+",2,"WATER"]
["RXN66-348","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-HYDROXYTESTOSTERONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-OXO-TESTOSTERONE","+","an oxidized flavoprotein","+",2,"WATER"]
["RXN66-346","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-oxoandrostenedione","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","ESTRONE","+","FORMATE","+","an oxidized flavoprotein","+","WATER"]
["RXN66-349","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-OXO-TESTOSTERONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-352","+","an oxidized flavoprotein","+","FORMATE","+","WATER"]
["RXN66-344","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","androst-4-en-3,17-dione","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-hydroxyandrostenedione","+","an oxidized flavoprotein","+","WATER"]
["RXN66-347","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","TESTOSTERONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-HYDROXYTESTOSTERONE","+","an oxidized flavoprotein","+","WATER"]
["RXN66-161","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","CPD-2742","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-2750","+","an oxidized flavoprotein","+","WATER"]
["RXN66-163","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","CPD-2742","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-2751","+","an oxidized flavoprotein","+","WATER"]
["RXN66-169","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","CPD-2742","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-3188","+","an oxidized flavoprotein","+","WATER"]
["RXN66-146","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","NICOTINE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-3187","+","an oxidized flavoprotein","+","WATER"]
["RXN66-61","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","NICOTINE","+","a reduced flavoprotein","-->","CPD-3186","+","an oxidized flavoprotein"]
["RXN66-181","1.14.14.1","(\"CYP2B6\")","(\"cytochrome P450 2B6\")","CPD-3481","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-3483","+","an oxidized flavoprotein","+","WATER"]
["RXN-8630","1.14.14.1","(\"Cyp2e1\" \"CYP2E1\")","(\"cytochrome P450 2E1\" \"cytochrome P450 2E1\")","ACETONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","ACETOL","+","an oxidized flavoprotein","+","WATER"]
["RXN-8872","1.14.14.1","(\"P450 monooxygenase\")","(\"4-hydroxybenzaldehyde monooxygenase\")","4-HYDROXYBENZALDEHYDE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-7616","+","an oxidized flavoprotein","+","WATER"]
["RXN-11056","1.14.14.1","(\"POR\" \"CYP1A2\" \"CYP1B1\")","(\"melatonin 6-hydroxylase\" \"melatonin 6-hydroxylase\")","N-ACETYL-5-METHOXY-TRYPTAMINE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-12014","+","an oxidized flavoprotein","+","WATER"]
["RXN-11057","1.14.14.1","(\"POR\" \"CYP2C19\")","(\"melatonin <i>O</i>-demethylase\")","N-ACETYL-5-METHOXY-TRYPTAMINE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","N-ACETYL-SEROTONIN","+","an oxidized flavoprotein","+","FORMALDEHYDE","+","WATER"]
["RXN66-170","1.14.14.1",null,null,"CPD-3188","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-2749","+","an oxidized flavoprotein","+","WATER"]
["RXN-9508","1.14.14.10","(\"ntaA\" \"ntaB\")","(\"nitrilotriacetate monooxygenase\")","CPD-10188","+","FMNH2","+","OXYGEN-MOLECULE","-->","CPD-10189","+","GLYOX","+","FMN","+","WATER"]
["RXN-12764","1.14.14.11","(\"styA\")","(\"styrene monooxygenase monooxygenase component\")","CPD-1092","+","FADH2","+","OXYGEN-MOLECULE","-->","(<i>S</i>)-2-phenyloxirane","+","FAD","+","WATER"]
["RXN-12717","1.14.14.12","(\"hsaA\" \"hsaA\")","(\"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-monooxygenase\" \"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-monooxygenase\")","3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione","+","FMNH2","+","OXYGEN-MOLECULE","-->","34-DIHYDROXY-910-SECOANDROSTA-13510","+","FMN","+","WATER","+","PROTON"]
["ALKANAL-MONOOXYGENASE-FMN-LINKED-RXN","1.14.14.3","(\"luxA\" \"luxB\")","(\"luciferase\")","an aldehyde","+","FMNH2","+","OXYGEN-MOLECULE","-->","h&nu;","+","a carboxylate","+","FMN","+","WATER","+",2,"PROTON"]
["RXN0-280","1.14.14.5","(\"ssuD\")","(\"alkanesulfonate monooxygenase, FMNH<sub>2</sub>-dependent\")","an alkanesulfonate","+","FMNH2","+","OXYGEN-MOLECULE","-->","an aldehyde","+","SO3","+","FMN","+","WATER","+",2,"PROTON"]
["RXN-10842","1.14.14.7","(\"rebH\" \"prnA\")","(\"tryptophan 7-halogenase\" \"tryptophan 7-halogenase\")","TRP","+","FADH2","+","CL-","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11751","+","FAD","+",2,"WATER"]
["RXN-10724","1.14.14.8","(\"GTNG_3160\")","(\"anthranilate hydroxylase\")","ANTHRANILATE","+","FADH2","+","OXYGEN-MOLECULE","-->","3-HYDROXY-ANTHRANILATE","+","FAD","+","WATER"]
["RXN-8505","1.14.14.9","(\"hpaB\")","(\"4-hydroxyphenylacetate 3-monooxygenase\")","4-HYDROXYPHENYLACETATE","+","FADH2","+","OXYGEN-MOLECULE","-->","CPD-782","+","FAD","+","WATER"]
["RXN-11653","1.14.15.-","(\"crtA\" \"crtA\")","(\"spheroidene monooxygenase\" \"acyclic carotenoid 2-ketolase\")","2-oxo-spirilloxanthin","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","2,2'-dioxo-spirilloxanthin","+","an oxidized ferredoxin","+","WATER"]
["RXN-11652","1.14.15.-","(\"crtA\" \"crtA\")","(\"spheroidene monooxygenase\" \"acyclic carotenoid 2-ketolase\")","spirilloxanthin","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","2-oxo-spirilloxanthin","+","an oxidized ferredoxin","+","WATER"]
["RXN-10671","1.14.15.-","(\"crtA\")","(\"spheroidene monooxygenase\")","CPD-11464","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","CPD-11465","+","an oxidized ferredoxin","+","WATER"]
["RXN-10670","1.14.15.-","(\"crtA\")","(\"spheroidene monooxygenase\")","CPD-11468","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","spheroiden-2-one","+","an oxidized ferredoxin","+","WATER"]
["R541-RXN","1.14.15.1","(\"camA\" \"camB\" \"camC\")","(\"camphor 5-monooxygenase\")","CPD-862","+","a reduced putidaredoxin","+","OXYGEN-MOLECULE","-->","CPD-863","+","an oxidized putidaredoxin","+","WATER"]
["CAMPHOR-12-MONOOXYGENASE-RXN","1.14.15.2",null,null,"a reduced rubredoxin","+","CPD-864","+","OXYGEN-MOLECULE","<=>","an oxidized rubredoxin","+","CPD-865","+","WATER"]
["ALKANE-1-MONOOXYGENASE-RXN","1.14.15.3","(\"rubB\" \"alkB\" \"alkB\" \"alkG\" \"alkT\")","(\"alkane hydroxylase system\" \"alkane hydroxylase\")","a reduced rubredoxin","+","CPD-148","+","OXYGEN-MOLECULE","-->","an oxidized rubredoxin","+","OCTANOL","+","WATER"]
["RXN66-359","1.14.15.4",null,null,"11-DEOXYCORTICOSTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","CORTICOSTERONE","+","WATER"]
["RXN66-357","1.14.15.4",null,null,"11-DEOXY-CORTISOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","CORTISOL","+","WATER"]
["STEROID-11-BETA-MONOOXYGENASE-RXN","1.14.15.4",null,null,"a steroid","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","an 11-&beta;-hydroxysteroid","+","an oxidized ferredoxin","+","WATER"]
["RXN66-361","1.14.15.5",null,null,"18-HYDROXYCORTICOSTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","ALDOSTERONE","+",2,"WATER"]
["CORTICOSTERONE-18-MONOOXYGENASE-RXN","1.14.15.5",null,null,"CORTICOSTERONE","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","18-HYDROXYCORTICOSTERONE","+","an oxidized ferredoxin","+","WATER"]
["RXN66-360","1.14.15.5",null,null,"CORTICOSTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","18-HYDROXYCORTICOSTERONE","+","WATER"]
["RXN66-339","1.14.15.6","(\"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\")","20&alpha;-22&beta;-dihydroxy-cholesterol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","PREGNENOLONE","+","4-METHYLPENTANAL","+","NADP","+",2,"WATER"]
["RXN66-338","1.14.15.6","(\"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\")","22&beta;-hydroxy-cholesterol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","20&alpha;-22&beta;-dihydroxy-cholesterol","+","NADP","+","WATER"]
["1.14.15.6-RXN","1.14.15.6","(\"SCCE\" \"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\" \"cholesterol monoxygenase\")","a reduced adrenal ferredoxin","+","CHOLESTEROL","+","OXYGEN-MOLECULE","-->","an oxidized adrenal ferredoxin","+","4-METHYLPENTANAL","+","PREGNENOLONE","+","WATER"]
["RXN1F-357","1.14.15.7","(\"choline monooxygenase\")","(\"choline monooxygenase\")","CHOLINE","+",2,"a reduced ferredoxin","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","BETAINE-ALDEHYDE-HYDRATE","+",2,"an oxidized ferredoxin","+","WATER"]
["RXN-11240","1.14.15.8","(\"CYP106A2\" \"fdx\")","(\"cytochrome P450(meg)\")","PROGESTERONE","+","reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","CPD-12197","+","oxidized ferredoxin","+","WATER"]
["PHENYLALANINE-4-MONOOXYGENASE-RXN","1.14.16.1","(\"PAH\" \"phhA\")","(\"phenylalanine hydroxylase\" \"phenylalanine hydroxylase\")","PHE","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","-->","TYR","+","CPD-5881"]
["TYROSINE-3-MONOOXYGENASE-RXN","1.14.16.2","(\"TH\")","(\"tyrosine hydroxylase\" \"tyrosine hydroxylase\")","TYR","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","-->","L-DIHYDROXY-PHENYLALANINE","+","CPD-5881"]
["1.14.16.3-RXN","1.14.16.3",null,null,"ANTHRANILATE","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","<=>","3-HYDROXY-ANTHRANILATE","+","BIOPTERIN","+","WATER"]
["TRYPTOPHAN-5-MONOOXYGENASE-RXN","1.14.16.4","(\"TPH1\")","(\"tryptophan 5-hydroxylase 1\")","TRP","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","-->","5-HYDROXY-TRYPTOPHAN","+","CPD-5881"]
["GLYCERYL-ETHER-MONOOXYGENASE-RXN","1.14.16.5",null,"(\"glyceryl-ether monooxygenase\")","1-alkyl-<i>sn</i>-glycerol","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","<=>","1-HYDROXYALKYL-SN-GLYCEROL","+","BIOPTERIN","+","WATER"]
["MANDELATE-4-MONOOXYGENASE-RXN","1.14.16.6",null,null,"CPD-122","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","<=>","CPD-106","+","BIOPTERIN","+","WATER"]
["DOPAMINE-BETA-MONOOXYGENASE-RXN","1.14.17.1","(\"DBH\")","(\"dopamine &beta;-monooxygenase\")","DOPAMINE","+","ASCORBATE","+","OXYGEN-MOLECULE","+","PROTON","-->","L-DEHYDRO-ASCORBATE","+","NOREPINEPHRINE","+","WATER"]
["PEPTIDYLGLYCINE-MONOOXYGENASE-RXN","1.14.17.3",null,null,"ASCORBATE","+","a [protein]-glycine","+","OXYGEN-MOLECULE","<=>","L-DEHYDRO-ASCORBATE","+","CPD-8528","+","WATER"]
["ETHYL-RXN","1.14.17.4","(\"ACO4\" \"ACO\" \"PAE12\")","(\"1-aminocyclopropane-1-carboxylate oxidase\" \"1-aminocyclopropane-1-carboxylate oxidase\" \"aminocyclopropane-1-carboxylate oxidase\")","ASCORBATE","+","CPD-68","+","OXYGEN-MOLECULE","+","PROTON","-->","ETHYLENE-CMPD","+","L-DEHYDRO-ASCORBATE","+","HCN","+","CARBON-DIOXIDE","+",2,"WATER"]
["RXN-8488","1.14.18.-",null,"(\"tyrosinase\")","CPD-8670","+","ASCORBATE","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8671","+","L-DEHYDRO-ASCORBATE","+","WATER"]
["MONOPHENOL-MONOOXYGENASE-RXN","1.14.18.1","(\"TYR\")","(\"tyrosinase\" \"tyrosinase\" \"tyrosinase\")","L-DIHYDROXY-PHENYLALANINE","+","TYR","+","OXYGEN-MOLECULE","-->","L-DIHYDROXY-PHENYLALANINE","+","DOPAQUINONE","+","WATER"]
["1.14.18.2-RXN","1.14.18.2","(\"Cmah\" \"Cyb5r3\")","(\"cytidine monophosphate-<i>N</i>-acetylneuraminate hydroxylase system\")",2,"a ferrocytochrome <i>b<SUB>5</SUB></i>","+","CMP-N-ACETYL-NEURAMINATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->",2,"a ferricytochrome <i>b<sub>5</sub></i>","+","CPD-262","+","WATER"]
["N-ACETYLNEURAMINATE-MONOOXYGENASE-RXN","1.14.18.2","(\"none\")","(\"CMP-N-acetylneuraminate monooxygenase\")","N-ACETYLNEURAMINATE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-273","+","an oxidized electron acceptor","+","WATER"]
["1.14.13.45-RXN","1.14.18.2",null,null,"CMP-N-ACETYL-NEURAMINATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-262","+","NAD(P)+","+","WATER"]
["RXN-12219","1.14.18.3","(\"pmoC\" \"pmoB\" \"pmoA\")","(\"particulate methane monooxygenase hydroxylase component\")","CH4","+","a quinol","+","OXYGEN-MOLECULE","-->","METOH","+","a quinone","+","WATER"]
["RXN-11680","1.14.19.-","(\"Des6\" \"Acet6\" \"desA\")","(\"&Delta;12-desaturase\" \"fatty acid &Delta;<sup>6</sup>-acetylenase [multifunctional]\" \"fatty acid &Delta;<sup>6</sup>-desaturase\")","LINOLEIC_ACID","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-8117","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-8343","1.14.19.-","(\"des6\" \"desD\" \"DES6\")","(\"&Delta;<sup>6</sup>-acyl-lipid desaturase\" \"&Delta;<sup>6</sup>-acyl-lipid desaturase\" \"&Delta;<sup>6</sup>-acyl-lipid desaturase\")","a lipid linoleoyl group","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a lipid &gamma;-linolenoyl group","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-12776","1.14.19.-","(\"fad12\")","(\"&Delta; <sup>12</sup> fatty acid desaturase\")","OLEATE-CPD","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","LINOLEIC_ACID","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9667","1.14.19.-","(\"FAD3\" \"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\" \"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","a lipid linoleoyl group","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a lipid &alpha;-linolenoyl group","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.1-RXN","1.14.19.1","(\"Scd1\")","(\"acyl-CoA desaturase 1\")","STEAROYL-COA","+",2,"a ferrocytochrome <i>b<SUB>5</SUB></i>","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","OLEOYL-COA","+",2,"a ferricytochrome <i>b<sub>5</sub></i>","+",2,"WATER"]
["RXN-7903","1.14.19.2",null,"(\"stearoyl-[acp] desaturase\")","a stearoyl-[acp]","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","an oleoyl-[acp]","+","an oxidized ferredoxin","+",2,"WATER"]
["1.14.19.2-RXN","1.14.19.2",null,null,"a stearoyl-[acp]","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","an oleoyl-[acp]","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.3-RXN","1.14.19.3","(\"FADS2\" \"CYB5A\" \"CYB5R3\" \"des6\")","(\"linoleoyl-CoA desaturase\" \"&Delta;<sup>6</sup> linoleoyl-CoA desaturase complex\")","CPD-18","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","GAMMA-LINOLENOYL-COA","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.4-RXN","1.14.19.4","(\"AB085690\")","(\"&Delta;<sup>8</sup>-fatty-acid desaturase\")","PHYTOSPINGOSINE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-10693","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.5-RXN","1.14.19.5",null,null,"an acyl-CoA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","a &Delta;<sup>11</sup> acyl-CoA","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9669","1.14.19.6","(\"FAD6\" \"FAD2\" \"FAD6\")","(\"fatty acid &Delta;<sup>12</sup> desaturase, chloroplastic\" \"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\" \"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","a lipid oleoyl-group","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a lipid linoleoyl group","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9601","1.14.19.6",null,"(\"&Delta;<sup>12</sup>-fatty-acid desaturase\")","OLEOYL-COA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-18","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9011","1.14.19.7","(\"fom4\")","(\"(<i>S</i>)-2-hydroxypropylphosphonic acid epoxidase\")","CPD-9465","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD0-1113","+","NAD","+",2,"WATER"]
["RXN-6685","1.14.20.-","(\"Bx6\")","(\"DIMBOA-glucoside dioxygenase\")","DIBOA-&beta;-D-glucoside","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","TRIBOA-&beta;-D-glucoside","+","SUC","+","CARBON-DIOXIDE"]
["1.14.20.1-RXN","1.14.20.1","(\"CEFEF\" \"cefE\")","(\"deacetoxycephalosporin C synthase\" \"deacetoxycephalosporin C synthase / deacetoxycephalosporin C hydroxylase\")","2-KETOGLUTARATE","+","PENICILLIN-N","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","DEACETOXYCEPHALOSPORIN-C","+","WATER"]
["RXN-9314","1.14.21.-","(\"CYP80G2\")","(\"(S)-corytuberine synthase\")","S-RETICULINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9935","+","NADP","+",2,"WATER"]
["RXN-9637","1.14.21.-","(\"THAD\")","(\"thalian-diol desaturase\")","a thalian-diol","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","a desaturated thalian-diol","+","NAD(P)+","+",2,"WATER"]
["1.1.3.32-RXN","1.14.21.1","(\"CYP719A2\" \"CYP719A3\")","(\"stylopine synthase\" \"stylopine synthase\" \"(S)-stylopine synthase\")","S-CHEILANTHIFOLINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","S-STYLOPINE","+","NADP","+",2,"WATER"]
["1.14.21.2-RXN","1.14.21.2",null,"(\"(S)-chelanthifoline synthase\")","NADPH","+","S-SCOULERINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","S-CHEILANTHIFOLINE","+",2,"WATER"]
["RXN-8702","1.14.21.3","(\"CYP80A1\")","(\"berbamunine synthase\")",2,"R-N-METHYLCOCLAURINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8925","+","NADP","+",2,"WATER"]
["1.1.3.34-RXN","1.14.21.3","(\"CYP80A1\")","(\"berbamunine synthase\")","R-N-METHYLCOCLAURINE","+","S-N-METHYLCOCLAURINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","BERBAMUNINE","+","NADP","+",2,"WATER"]
["1.1.3.35-RXN","1.14.21.4","(\"CYP719B1\")","(\"salutaridine synthase\")","NADPH","+","R-RETICULINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","SALUTARIDINE","+",2,"WATER"]
["1.1.3.36-RXN","1.14.21.5","(\"CYP719A1\")","(\"canadine synthase\")","S-TETRAHYDROCOLUMBAMINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","S-TETRAHYDROBERBERINE","+","NADP","+",2,"WATER"]
["RXN66-26","1.14.21.6","(\"SC5DL\")","(\"lathosterol oxidase\")","5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8646","+","NAD(P)+","+",2,"WATER"]
["1.14.21.6-RXN","1.14.21.6","(\"SC5DL\")","(\"lathosterol oxidase\")","CPD-4186","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4187","+","NAD(P)+","+",2,"WATER"]
["RXN-9932","1.14.21.7","(\"sco1207\")","(\"biflaviolin synthase\")",2,"CPD-10679","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10680","+","NADP","+",2,"WATER"]
["RXN-9933","1.14.21.7","(\"sco1207\")","(\"biflaviolin synthase\")",2,"CPD-10679","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10681","+","NADP","+",2,"WATER"]
["RXN-11547","1.14.21.8",null,"(\"pseudobaptigenin synthase\")","CPD-3622","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-hydroxy-pseudobaptigenin","+","NADP","+",2,"WATER"]
["RXN-3763","1.14.21.8",null,"(\"pseudobaptigenin synthase\")","CPD-9539","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3628","+","NADP","+",2,"WATER"]
["RXN-9241","1.14.3.-",null,null,"2-methoxy-6-(<i>all-trans</i>-nonaprenyl)phenol","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","2-methoxy-6-<i>all trans</i>-nonaprenyl-2-methoxy-1,4-benzoquinol","+","WATER"]
["RXN-8039","1.14.99.-","(\"&beta;-OHase 1\")","(\"&beta;-zeacarotene hydroxylase [multifunctional]\")","CPD-7419","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7420","+","an oxidized electron acceptor","+","WATER"]
["RXN-7885","1.14.99.-","(\"CCD1\" \"CCD1\")","(\"zeaxanthin dioxygenase / lycopene dioxygenase\" \"carotenoid cleavage dioxygenase\")","CPD1F-130","+",2,"OXYGEN-MOLECULE","-->",2,"3-hydroxy-&beta;-ionone","+","CPD-7202"]
["RXN-7884","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD1F-119","+",2,"OXYGEN-MOLECULE","-->","3-hydroxy-&beta;-ionone","+","CPD-7199","+","CPD-7202"]
["RXN-7883","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD1F-129","+",2,"OXYGEN-MOLECULE","-->",2,"CPD-7204","+","CPD-7202"]
["RXN-7886","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD1F-133","+",2,"OXYGEN-MOLECULE","-->",2,"CPD-7203","+","CPD-7202"]
["RXN-7891","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7196","+","OXYGEN-MOLECULE","<=>","CPD-7203","+","CPD-7197"]
["RXN-7892","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7197","+","OXYGEN-MOLECULE","<=>","CPD-7203","+","CPD-7202"]
["RXN-7895","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7198","+","OXYGEN-MOLECULE","<=>","CPD-7201","+","CPD-7202"]
["RXN-7897","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7206","+","OXYGEN-MOLECULE","<=>","CPD-7204","+","CPD-7207"]
["RXN-7893","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7424","+","OXYGEN-MOLECULE","<=>","CPD-7201","+","CPD-7197"]
["RXN-7894","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7424","+","OXYGEN-MOLECULE","<=>","CPD-7203","+","CPD-7198"]
["RXN-10666","1.14.99.-","(\"crtD\")","(\"hydroxyneurosporene desaturase\")","1-hydroxyneurosporene","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11464","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-10667","1.14.99.-","(\"crtD\")","(\"hydroxyneurosporene desaturase\")","CPD-11469","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11468","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9306","1.14.99.-","(\"crtP\")","(\"diaponeurosporene oxidase\")","<i>all-trans</i>-4,4'-diaponeurosporene","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-9912","+","an oxidized electron acceptor","+","WATER"]
["RXN-8184","1.14.99.-","(\"crtS\" \"crtW148\" \"crtW38\")","(\"&beta;-ring carotenoid 4-ketolase / &beta;-carotene 4-ketolase\" \"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD1F-129","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7850","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8185","1.14.99.-","(\"crtS\" \"crtW148\" \"crtW38\")","(\"&beta;-ring carotenoid 4-ketolase / &beta;-carotene 4-ketolase\" \"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7850","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7851","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8187","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7849","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7847","+","an oxidized electron acceptor","+","WATER"]
["RXN-8214","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7850","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7860","+","an oxidized electron acceptor","+","WATER"]
["RXN-8186","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7851","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7849","+","an oxidized electron acceptor","+","WATER"]
["RXN-8215","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7860","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7849","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8218","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7952","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7951","+","an oxidized electron acceptor","+","WATER"]
["RXN-8217","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7953","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7952","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8189","1.14.99.-","(\"crtW148\")","(\"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\")","CPD1F-130","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7852","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8190","1.14.99.-","(\"crtW148\")","(\"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\")","CPD-7852","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7847","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8320","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-2181","-->","CPD-8088","+",2,"PROTON"]
["RXN-8327","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-2181","-->","CPD-8091","+",2,"PROTON"]
["RXN-8328","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8088","-->","CPD-2182","+",2,"PROTON"]
["RXN-8330","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8089","-->","CPD-8090","+",2,"PROTON"]
["RXN-8322","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8091","-->","CPD-2182","+",2,"PROTON"]
["RXN-8324","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8092","-->","CPD-8093","+",2,"PROTON"]
["RXN-8360","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8157","-->","CPD-8158","+",2,"PROTON"]
["RXN-8323","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-2182","-->","CPD-8090","+",2,"PROTON"]
["RXN-8329","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-2182","-->","CPD-8093","+",2,"PROTON"]
["RXN-8321","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8088","-->","CPD-8089","+",2,"PROTON"]
["RXN-8331","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8090","-->","1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE","+",2,"PROTON"]
["RXN-8326","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8091","-->","CPD-8092","+",2,"PROTON"]
["RXN-8325","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8093","-->","1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE","+",2,"PROTON"]
["RXN-1725","1.14.99.-","(\"FAD4\")","(\"1-18:1-2-16:0-phosphatidylglycerol desaturase [multifunctional]\")","CPD-2183","-->","CPD-2184","+",2,"PROTON"]
["RXN-8318","1.14.99.-","(\"FAD4\")","(\"1-18:1-2-16:0-phosphatidylglycerol desaturase [multifunctional]\")","CPD-8086","-->","CPD-2185","+",2,"PROTON"]
["RXN-8319","1.14.99.-","(\"FAD4\")","(\"1-18:1-2-16:0-phosphatidylglycerol desaturase [multifunctional]\")","CPD-8087","-->","CPD-2186","+",2,"PROTON"]
["RXN-1728","1.14.99.-","(\"fad5\")","(\"palmitate &omega;-9 desaturase\")","CPD-2187","-->","CPD-2188","+",2,"PROTON"]
["RXN-8304","1.14.99.-","(\"fad5\")","(\"palmitate &omega;-9 desaturase\")","CPD-8073","-->","CPD-8075","+",2,"PROTON"]
["RXN-8307","1.14.99.-","(\"fad5\")","(\"palmitate &omega;-9 desaturase\")","CPD-8074","-->","CPD-8076","+",2,"PROTON"]
["RXN-8316","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2183","-->","CPD-8086","+",2,"PROTON"]
["RXN-1726","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2184","-->","CPD-2185","+",2,"PROTON"]
["RXN-8294","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2187","-->","CPD-8073","+",2,"PROTON"]
["RXN-8296","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2188","-->","CPD-8075","+",2,"PROTON"]
["RXN-8302","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2188","-->","CPD-8077","+",2,"PROTON"]
["RXN-8305","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8075","-->","CPD-2189","+",2,"PROTON"]
["RXN-8308","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8076","-->","CPD-8078","+",2,"PROTON"]
["RXN-8298","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8077","-->","CPD-2189","+",2,"PROTON"]
["RXN-8300","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8079","-->","CPD-8080","+",2,"PROTON"]
["RXN-8363","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8160","-->","CPD-8161","+",2,"PROTON"]
["RXN-1727","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-2185","-->","CPD-2186","+",2,"PROTON"]
["RXN-8299","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-2189","-->","CPD-8078","+",2,"PROTON"]
["RXN-8306","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-2189","-->","CPD-8080","+",2,"PROTON"]
["RXN-8295","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8073","-->","CPD-8074","+",2,"PROTON"]
["RXN-8297","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8075","-->","CPD-8076","+",2,"PROTON"]
["RXN-8303","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8077","-->","CPD-8079","+",2,"PROTON"]
["RXN-8309","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8078","-->","CPD-2190","+",2,"PROTON"]
["RXN-8301","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8080","-->","CPD-2190","+",2,"PROTON"]
["RXN-8310","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8082","-->","CPD-8084","+",2,"PROTON"]
["RXN-8313","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8082","-->","CPD-8083","+",2,"PROTON"]
["RXN-8314","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8083","-->","CPD-8081","+",2,"PROTON"]
["RXN-8311","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8084","-->","CPD-8081","+",2,"PROTON"]
["RXN-8317","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8086","-->","CPD-8087","+",2,"PROTON"]
["RXN-8364","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8161","-->","CPD-8162","+",2,"PROTON"]
["RXN-8365","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8163","-->","CPD-8164","+",2,"PROTON"]
["RXN-8366","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8165","-->","CPD-8167","+",2,"PROTON"]
["RXN-8367","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8165","-->","CPD-8166","+",2,"PROTON"]
["RXN-8368","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8166","-->","CPD-8168","+",2,"PROTON"]
["RXN-8369","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8167","-->","CPD-8168","+",2,"PROTON"]
["RXN-5961","1.14.99.-","(\"LUT5\")","(\"&beta;-ring hydroxylase\")","CPD1F-118","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-5661","+","NADP","+","WATER"]
["RXN-8388","1.14.99.-","(\"pTAD4\")","(\"acyl-[acp] &Delta;<sup>6</sup> desaturase\")","a palmitoyl-[acp]","-->","a &Delta;6-hexadecenoyl-[acp]"]
["RXN0-6444","1.14.99.-","(\"rutA\")","(\"pyrimidine oxygenase\")","URACIL","+","FMNH2","+","OXYGEN-MOLECULE","-->","(<i>Z</i>)-3-ureidoacrylate peracid","+","FMN","+","PROTON"]
["RXN-9616","1.14.99.-","(\"sbDES2\")","(\"palmitoleic acid delta 12 desaturase\")","CPD-10269","-->","CPD-10254","+",2,"PROTON"]
["RXN-9617","1.14.99.-","(\"sbDES3\")","(\"9,12-cis-hexadecadienoic acid delta 15 desaturase\")","CPD-10254","-->","CPD-10255","+",2,"PROTON"]
["TCCOL-RXN","1.14.99.-","(\"tsaM\" \"tsaB\")","(\"4-toluene-sulfonate monooxygenase / 4-toluene-carboxylate monooxygenase\")","4-TOLUENECARBOXYLATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-CARBOXYBENZYL-ALCOHOL","+","NAD","+","WATER"]
["TSMOS-RXN","1.14.99.-","(\"tsaM\" \"tsaB\")","(\"4-toluene-sulfonate monooxygenase / 4-toluene-carboxylate monooxygenase\")","4-TOLUENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-SULFOBENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-8389","1.14.99.-","(\"U60277\" \"PuFAD9\")","(\"&Delta;9-fatty acid desaturase\" \"&Delta;<sup>9</sup>-acyl-[acp] desaturase\")","a palmitoyl-[acp]","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a palmitoleoyl-[acp]","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-8390","1.14.99.-",null,"(\"&Delta;<sup>4</sup>-acyl-[acp] desaturase\")","a palmitoyl-[acp]","+","a reduced electron acceptor","-->","a &Delta;4-hexadecenoyl-[acp]","+","an oxidized electron acceptor"]
["RXN-10663","1.14.99.-",null,null,"a palmitoyl-[acp]","+","a reduced electron acceptor","<=>","a palmitoleoyl-[acp]","+","an oxidized electron acceptor"]
["RXN-8030","1.14.99.-",null,null,"CPD-7414","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7415","+","an oxidized electron acceptor","+","WATER"]
["RXN-8029","1.14.99.-",null,null,"CPD-7415","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7416","+","an oxidized electron acceptor","+","WATER"]
["RXN-12886","1.14.99.-",null,null,"THYMINE","+","FMNH2","+","OXYGEN-MOLECULE","<=>","(<i>Z</i>)-2-methyl-ureidoacrylate peracid","+","FMN","+","PROTON"]
["RXN-10664","1.14.99.1","(\"Scd1\")","(\"acyl-CoA desaturase 1\")","PALMITYL-COA","+",2,"a ferrocytochrome <i>b<SUB>5</SUB></i>","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-10269","+",2,"a ferricytochrome <i>b<sub>5</sub></i>","+",2,"WATER"]
["PROSTAGLANDIN-ENDOPEROXIDE-SYNTHASE-RXN","1.14.99.1",null,null,"ARACHIDONIC_ACID","+","a reduced electron acceptor","+",2,"OXYGEN-MOLECULE","<=>","prostaglandin-H<sub>2</sub>","+","an oxidized electron acceptor","+","WATER"]
["RXN66-356","1.14.99.10",null,null,"17-ALPHA-HYDROXYPROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","11-DEOXY-CORTISOL","+","WATER"]
["STEROID-21-MONOOXYGENASE-RXN","1.14.99.10",null,null,"a steroid","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","a 21-hydroxysteroid","+","an oxidized electron acceptor","+","WATER"]
["RXN66-358","1.14.99.10",null,null,"PROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","11-DEOXYCORTICOSTERONE","+","WATER"]
["ESTRADIOL-6-BETA-MONOOXYGENASE-RXN","1.14.99.11",null,null,"a reduced electron acceptor","+","CPD-352","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-1077","+","WATER"]
["1.14.99.12-RXN","1.14.99.12",null,null,"androst-4-en-3,17-dione","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","TESTOLOLACTONE","+","an oxidized electron acceptor","+","WATER"]
["PROGESTERONE-11-ALPHA-MONOOXYGENASE-RXN","1.14.99.14",null,null,"PROGESTERONE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-272","+","an oxidized electron acceptor","+","WATER"]
["1.14.99.15-RXN","1.14.99.15",null,null,"a reduced electron acceptor","+","CPD-1076","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","4-hydroxybenzoate","+","FORMALDEHYDE","+","WATER"]
["PLASMANYLETHANOLAMINE-DESATURASE-RXN","1.14.99.19",null,null,"an <i>O</i>-1-alkyl-2-acyl-<i>sn</i>-glycero-3-phosphoethanolamine","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","an <i>O</i>-1-alk-1-enyl-2-acyl-<i>sn</i>-glycero-3-phosphoethanolamine","+","an oxidized electron acceptor","+",2,"WATER"]
["KYNURENINE-78-HYDROXYLASE-RXN","1.14.99.2",null,null,"a reduced electron acceptor","+","KYNURENATE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-274"]
["1.14.99.20-RXN","1.14.99.20",null,null,"2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ","+","an oxidized electron acceptor","+","WATER"]
["1.14.99.21-RXN","1.14.99.21",null,null,"a reduced electron acceptor","+","LATIA-LUCIFERIN","+",2,"OXYGEN-MOLECULE","<=>","h&nu;","+","an oxidized electron acceptor","+","FORMATE","+","CARBON-DIOXIDE","+","OXIDIZED-LATIA-LUCIFERIN","+","WATER","+","PROTON"]
["ECDYSONE-20-MONOOXYGENASE-RXN","1.14.99.22",null,"(\"cytochrome P450 314a1, mitochondrial\")","a reduced electron acceptor","+","ECDYSONE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-276","+","WATER"]
["3-HYDROXYBENZOATE-2-MONOOXYGENASE-RXN","1.14.99.23",null,null,"a reduced electron acceptor","+","3-HYDROXYBENZOATE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","2-3-DIHYDROXYBENZOATE","+","WATER"]
["STEROID-9-ALPHA-MONOOXYGENASE-RXN","1.14.99.24",null,null,"a reduced electron acceptor","+","PREGNA-4911-DIENE-320-DIONE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","911-ALPHA-EPOXYPREGN-4-ENE-320-DIONE","+","WATER"]
["2-HYDROXYPYRIDINE-5-MONOOXYGENASE-RXN","1.14.99.26",null,null,"a reduced electron acceptor","+","2-HYDROXYPYRIDINE","+","OXYGEN-MOLECULE","<=>","2-5-DIHYDROXYPYRIDINE","+","an oxidized electron acceptor","+","WATER"]
["JUGLONE-3-MONOOXYGENASE-RXN","1.14.99.27",null,null,"a reduced electron acceptor","+","HYDROXYNAPHTHOQUINONE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-275","+","WATER","+","PROTON"]
["LINALOOL-8-MONOOXYGENASE-RXN","1.14.99.28",null,null,"a linalool","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","(6<i>E</i>)-8-hydroxylinalool","+","an oxidized electron acceptor","+","WATER"]
["DEOXYHYPUSINE-MONOOXYGENASE-RXN","1.14.99.29","(\"DOHH\")","(\"deoxyhypusine hydroxylase\")","an eIF5A deoxyhypusine","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","an eIF5A-hypusine","+","an oxidized electron acceptor","+","WATER"]
["HEME-OXYGENASE-DECYCLIZING-RXN","1.14.99.3","(\"pbsA1\" \"HMOX1\")","(\"heme oxygenase 1\" \"heme oxygenase 1\")","PROTOHEME","+",3,"a reduced electron acceptor","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","-->","BILIVERDINE","+","FE+2","+","CARBON-MONOXIDE","+",3,"an oxidized electron acceptor","+",3,"WATER"]
["1.14.99.31-RXN","1.14.99.31",null,null,"TETRADECANOYL-COA","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","E-11-TETRADECENOYL-COA","+","NAD(P)+","+",2,"WATER"]
["1.14.99.32-RXN","1.14.99.32",null,null,"TETRADECANOYL-COA","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","Z-11-TETRADECENOYL-COA","+","NAD(P)+","+",2,"WATER"]
["1.14.99.33-RXN","1.14.99.33","(\"Crep1\")","(\"delta12 linoleate acetylenase\")","LINOLEIC_ACID","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CREPENYNATE","+","NAD(P)+","+",2,"WATER"]
["1.14.99.34-RXN","1.14.99.34",null,null,"NADPH","+","7-O-METHYLLUTEONE","+","OXYGEN-MOLECULE","<=>","NADP","+","a dihydrofurano derivative","+","WATER"]
["1.14.99.35-RXN","1.14.99.35",null,null,"a reduced electron acceptor","+","THIOPHENE-2-CARBONYL-COA","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","5-HYDROXYTHIOPHENE-2-CARBONYL-COA","+","WATER","+","PROTON"]
["BETA-CAROTENE-1515-DIOXYGENASE-RXN","1.14.99.36","(\"BCMO1\")","(\"&beta;,&beta;-carotene 15,15'-monooxygenase\")","CPD1F-129","+","OXYGEN-MOLECULE","-->",2,"<i>all-trans</i>-retinal"]
["1.14.99.37-RXN","1.14.99.37","(\"T5&alpha;-H\")","(\"taxadiene 5&alpha;-hydroxylase\")","a reduced electron acceptor","+","TAXA-411-DIENE","+","OXYGEN-MOLECULE","<->","an oxidized electron acceptor","+","TAXA-42011-DIEN-5A-OL","+","WATER"]
["1.14.99.38-RXN","1.14.99.38",null,null,"CHOLESTEROL","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7285","+","an oxidized electron acceptor","+","WATER"]
["AMONITRO-RXN","1.14.99.39","(\"amoA\" \"amoB\" \"petC\" \"orfY\" \"mmoB\" \"mmoC\" \"mmoX\" \"mmoY\" \"mmoZ\" \"pmoC\" \"pmoB\" \"pmoA\")","(\"ammonia monooxygenase\" \"particulate methane monooxygenase hydroxylase component\" \"soluble methane monooxygenase\" \"soluble ammonia monooxygenase\")","AMMONIA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","HYDROXYLAMINE","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["PROGESTERONE-MONOOXYGENASE-RXN","1.14.99.4",null,null,"PROGESTERONE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-271","+","an oxidized electron acceptor","+","WATER"]
["RXN-8771","1.14.99.40","(\"bluB\")","(\"5,6-dimethylbenzimidazole synthase\")","FMNH2","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","DIMETHYLBENZIMIDAZOLE","+","ERYTHROSE-4P","+","unknown","+","NAD"]
["RXN-11783","1.14.99.41","(\"sll1541\")","(\"<i>all-trans</i>-8'-apo-&beta;-carotenal 15,15'-oxygenase\")","CPD-7206","+","OXYGEN-MOLECULE","<=>","<i>all-trans</i>-retinal","+","(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial"]
["RXN-8469","1.14.99.42","(\"ZCD\")","(\"zeaxanthin cleavage dioxygenase\")","zeaxanthin<SUB>[chloroplast stroma]</SUB>","+",2,"oxygen<SUB>[chloroplast stroma]</SUB>","-->","crocetin dialdehyde<SUB>[chloroplast stroma]</SUB>","+",2,"(3<i>S</i>)-3-hydroxycyclocitral<SUB>[chloroplast stroma]</SUB>"]
["RXN-8082","1.14.99.43","(\"CYP93E1\")","(\"&beta;-amyrin 24-hydroxylase\")","CPD-6948","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","24-hydroxy-&beta;-amyrin","+","an oxidized electron acceptor","+","WATER"]
["RXN-8084","1.14.99.43","(\"CYP93E1\")","(\"&beta;-amyrin 24-hydroxylase\")","CPD-7609","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7610","+","an oxidized electron acceptor","+","WATER"]
["RXN-12223","1.14.99.44","(\"crtNb\")","(\"diapolycopene oxygenase\")","<i>all-trans</i>-4,4'-diapolycopene","+",4,"a reduced electron acceptor","+",4,"OXYGEN-MOLECULE","-->","4,4'-diapolycopenedial","+",4,"an oxidized electron acceptor","+",6,"WATER"]
["RXN-12226","1.14.99.45","(\"LUT1\")","(\"carotene &epsilon;-monooxygenase\")","CPD1F-118","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7421","+","an oxidized electron acceptor","+","WATER"]
["RXN-5962","1.14.99.45","(\"LUT1\")","(\"carotene &epsilon;-monooxygenase\")","CPD-5661","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-119","+","NADP","+","WATER"]
["STEROID-17-ALPHA-MONOOXYGENASE-RXN","1.14.99.9","(\"CYP17A1\")","(\"steroid 17-alpha-hydroxylase/17,20 lyase\")","a steroid","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","a 17-&alpha;-hydroxysteroid","+","an oxidized electron acceptor","+","WATER"]
["RXN66-340","1.14.99.9","(\"CYP17A1\")","(\"steroid 17-alpha-hydroxylase/17,20 lyase\")","PREGNENOLONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","17-&alpha;-hydroxypregnenolone","+","NADP","+","WATER"]
["RXN66-355","1.14.99.9","(\"CYP17A1\")","(\"steroid 17-alpha-hydroxylase/17,20 lyase\")","PROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","17-ALPHA-HYDROXYPROGESTERONE","+","NADP","+","WATER"]
["SUPEROX-DISMUT-RXN","1.15.1.1","(\"FSD1\" \"FSD2\" \"FSD3\" \"CSD1\" \"CSD2\" \"CSD3\" \"MSD1\" \"sodC\" \"sodB\" \"sodA\")","(\"superoxide dismutase (Mn)\" \"superoxide dismutase (Fe)\" \"superoxide dismutase precursor (Cu-Zn)\" \"superoxide dismutase (Mn)\" \"superoxide dismutase (Cu-Zn)\" \"superoxide dismutase (Cu-Zn)\" \"superoxide dismutase (Cu-Zn)\" \"superoxide dismutase (Fe)\" \"superoxide dismutase (Fe)\" \"superoxide dismutase (Fe)\")",2,"SUPER-OXIDE","+",2,"PROTON","-->","HYDROGEN-PEROXIDE","+","OXYGEN-MOLECULE"]
["1.15.1.2-RXN","1.15.1.2",null,null,"SUPER-OXIDE","+","a reduced rubredoxin","+",2,"PROTON","<=>","HYDROGEN-PEROXIDE","+","an oxidized rubredoxin"]
["R170-RXN","1.16.1.-","(\"ndh\")","(\"NADH:ubiquinone oxidoreductase II\")","NADH","+","CU+2","<=>","NAD","+","CU+","+","PROTON"]
["MERCURY-II-REDUCTASE-RXN","1.16.1.1","(\"merA\")","(\"mercury(II) reductase\")","HG0","+","NADP","+","PROTON","<--","HG+2","+","NADPH"]
["DIFFERIC-TRANSFERRIN-REDUCTASE-RXN","1.16.1.2",null,null,"a reduced transferrin","+","NAD","<=>","an oxidized transferrin","+","NADH","+","PROTON"]
["AQUACOBALAMIN-REDUCTASE-RXN","1.16.1.3","(\"fre\")","(\"aquacobalamin reductase / FMN reductase\")",2,"CPD-1829","+","NAD","<=>",2,"AQUACOBIIIALAMIN","+","NADH"]
["COBIIALAMIN-REDUCTASE-RXN","1.16.1.4",null,null,2,"COB-I-ALAMIN","+","NAD","+","PROTON","<=>",2,"CPD-1829","+","NADH"]
["AQUACOBALAMIN-REDUCTASE-NADPH-RXN","1.16.1.5",null,null,2,"CPD-1829","+","NADP","<=>",2,"AQUACOBIIIALAMIN","+","NADPH"]
["1.6.99.12-RXN","1.16.1.6",null,null,"COB-I-ALAMIN","+","NADP","+","HCN","+","PROTON","<=>","CPD-315","+","NADPH"]
["FERRIC-CHELATE-REDUCTASE-RXN","1.16.1.7","(\"OsFRO1\" \"OsFRO2\" \"FRO2\")","(\"NADH:Fe(III)EDTA oxidoreductase\" \"ferric chelate reductase\" \"ferric chelate reductase\" \"ferric chelate reductase\")",2,"FE+2","+","NAD","+","PROTON","<--",2,"FE+3","+","NADH"]
["2.1.1.135-RXN","1.16.1.8",null,null,2,"a [methionine synthase]-methylcob(I)alamin","+",2,"ADENOSYL-HOMO-CYS","+","NADP","<=>",2,"a [methionine synthase]-cob(II)alamin","+",2,"S-ADENOSYLMETHIONINE","+","NADPH","+","PROTON"]
["RXN0-6555","1.16.1.9","(\"yqjH\")","(\"ferric reductase, NADPH-dependent\")",2,"FE+2","+","NADP","+","PROTON","<--",2,"FE+3","+","NADPH"]
["RXN0-2945","1.16.3.-","(\"cueO\")","(\"multicopper oxidase with role in copper homeostasis\")",4,"Cu+<SUB>[periplasmic space]</SUB>","+","oxygen<SUB>[periplasmic space]</SUB>","+",4,"H+<SUB>[periplasmic space]</SUB>","-->",4,"Cu<SUP>2+</SUP><SUB>[periplasmic space]</SUB>","+",2,"H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>"]
["RXN-11646","1.16.3.-","(\"SI859A1_02135\" \"mnxG\" \"mnxG\" \"mofA\" \"moxA\")","(\"MoxA manganese-oxidizing multicopper oxidase\" \"MofA manganese-oxidizing multicopper oxidase\" \"MnxG manganese oxidizing multicopper oxidase\" \"MnxG manganese-oxidizing multicopper oxidase\" \"manganese-oxidizing multicopper oxidase\")",4,"MN+2","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",4,"MN+3","+",2,"WATER"]
["RXN0-1483","1.16.3.1","(\"CP\" \"cueO\" \"ftnA\")","(\"ferritin iron-storage complex\" \"multicopper oxidase with role in copper homeostasis\" \"ceruloplasmin\")",4,"FE+2","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",4,"FE+3","+",2,"WATER"]
["TRANS-RXN-216","1.16.5.1","(\"CYBRD1\")","(\"cytochrome b reductase 1\")","L-ascorbate<sub>[in]</sub>","+","Fe<SUP>3+</SUP><sub>[out]</sub>","<->","monodehydroascorbate<sub>[in]</sub>","+","Fe<SUP>2+</SUP><sub>[out]</sub>"]
["R343-RXN","1.16.8.1","(\"fldA\" \"cobR\")","(\"cob(II)yrinate <i>a,c</i>-diamide reductase\" \"flavodoxin A\" \"cob(II)yrinate <i>a,c</i>-diamide reductase\")",2,"CPD-694","+","FMN","+",3,"PROTON","<--",2,"CPD-689","+","FMNH2"]
["RXN-12075","1.16.9.1","(\"cyc2\")","(\"iron-rusticyanin reductase\")","FE+2","+","an oxidized rusticyanin","-->","FE+3","+","a reduced rusticyanin"]
["RXN-12940","1.17.1.-","(\"eryBII\" \"megBIIb\" \"megBIIa\")","(\"MegBII aldo-keo reductase\" \"dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2<i>H</i>-pyran-4-olate 3-ketoreductase (dTDP-4-dehydro-2,6-dideoxy-&alpha;-D-allose-forming)\")","dTDP-4-dehydro-2,6-dideoxy-&alpha;-D-allose","+","NAD(P)+","<--","dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2<i>H</i>-pyran-4-olate","+","NAD(P)H","+",2,"PROTON"]
["RXN-11991","1.17.1.-","(\"jadO\")","(\"NDP-hexose 2,3-dehydratase\")","an NDP-4-dehydro-2,6-dideoxy-&alpha;-D-glucose","+","NAD(P)+","+","WATER","<--","an NDP-4-dehydro-6-deoxy-&alpha;-D-glucose","+","NAD(P)H","+","PROTON"]
["RXN0-6511","1.17.1.-","(\"paaZ\")","(\"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\")","2-oxepin-2(3H)-ylideneacetyl-CoA","+","NADP","+",2,"WATER","<=>","3-oxo-5,6-dehydrosuberyl-CoA","+","NADPH","+",2,"PROTON"]
["RXN-12405","1.17.1.-","(\"spnN\" \"oleW\")","(\"dTDP-3,4-diketo-2,6-dideoxy-D-glucose 3-ketoreductase\" \"dTDP-3,4-diketo-2,6-dideoxy-D-glucose 3-ketoreductase\")","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","+","NAD(P)+","<--","dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2<i>H</i>-pyran-4-olate","+","NAD(P)H","+",2,"PROTON"]
["1.17.1.1-RXN","1.17.1.1","(\"ascC\" \"ascD\")","(\"CDP-4-dehydro-6-deoxyglucose reductase\")","CPD-1078","+","NAD(P)+","+","WATER","<--","CPD-658","+","NAD(P)H","+","PROTON"]
["RXN0-884","1.17.1.2","(\"IspH\" \"ispH\")","(\"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\" \"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\")","CPD-4211","+","NAD(P)+","+","WATER","<--","HYDROXY-METHYL-BUTENYL-DIP","+","NAD(P)H","+","PROTON"]
["ISPH2-RXN","1.17.1.2","(\"IspH\" \"ispH\")","(\"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\" \"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\")","DELTA3-ISOPENTENYL-PP","+","NAD(P)+","+","WATER","<--","HYDROXY-METHYL-BUTENYL-DIP","+","NAD(P)H","+","PROTON"]
["RXN-9725","1.17.1.3","(\"<i> LcANR1</i>\" \"<i>AtBAN</i>\" \"<i>MtBAN</i>\")","(\"anthocyanidin reductase\" \"anthocyanidin reductase\" \"anthocyanidin reductase\")","CPD-591","+","NADPH","-->","(-)-epicatechin","+","NADP","+","WATER"]
["RXN-1484","1.17.1.3","(\"LcLAR1\" \"<i>LAR</i>\")","(\"leucoanthocyanidin reductase\" \"leucoanthocyanidin reductase\")","(+)-catechin","+","NADP","+","WATER","<--","CPD-590","+","NADPH","+","PROTON"]
["RXN-9720","1.17.1.3",null,null,"CPD-10358","+","NADP","+","WATER","<--","CPD-7088","+","NADPH","+","PROTON"]
["RXN-1481","1.17.1.3",null,null,"CPD-1962","+","NADP","+","WATER","<--","LEUCOPELARGONIDIN-CMPD","+","NADPH","+","PROTON"]
["RXN0-901","1.17.1.4","(\"Xdh\" \"XDH1\" \"Xdh\" \"XDH\" \"xdhA\" \"xdhB\" \"xdhC\")","(\"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine oxidase\" \"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine oxidoreductase\" \"xanthine dehydrogenase\")","XANTHINE","+","NAD","+","WATER","<->","URATE","+","NADH","+","PROTON"]
["RXN-7682","1.17.1.4","(\"XDH1\" \"Xdh\" \"XDH\" \"xdhA\" \"xdhB\" \"xdhC\")","(\"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"purine hydroxylase\" \"xanthine oxidoreductase\" \"xanthine dehydrogenase\")","HYPOXANTHINE","+","NAD","+","WATER","-->","XANTHINE","+","NADH","+","PROTON"]
["RXN-7637","1.17.1.5","(\"ndhL\" \"ndhM\" \"ndhF\" \"ndhS\")","(\"nicotinate hydroxylase\")","NIACINE","+","NADP","+","WATER","-->","6-HYDROXY-NICOTINATE","+","NADPH","+","PROTON"]
["RXNMETA-12672","1.17.1.7","(\"paaZ\")","(\"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\")","3-oxo-5,6-dehydrosuberyl-CoA semialdehyde","+","NADP","+","WATER","-->","3-oxo-5,6-dehydrosuberyl-CoA","+","NADPH","+",2,"PROTON"]
["RXN-12887","1.17.2.-",null,null,"CPD-8917","+",2,"an oxidized cytochrome <i>c</i>","+","WATER","<=>","17-hydroxylupanine","+",2,"a reduced cytochrome <i>c</i>","+",2,"PROTON"]
["NICOTINATE-DEHYDROGENASE-RXN","1.17.2.1","(\"nicB\" \"nicA\")","(\"nicotinate dehydrogenase (cytochrome)\" \"nicotinate dehydrogenase (cytochrome)\")","NIACINE","+","an oxidized cytochrome","+","WATER","-->","6-HYDROXY-NICOTINATE","+","a reduced cytochrome"]
["RETINAL-OXIDASE-RXN","1.17.3.-","(\"XDH\")","(\"xanthine dehydrogenase\")","an <i>all-trans</i> retinol-[cellular-retinol-binding-protein]","+","NAD","+","WATER","-->","<i>all-trans</i>-retinoate","+","NADH","+","PROTON"]
["PTERIDINE-OXIDASE-RXN","1.17.3.1",null,null,"2-AMINO-4-HYDROXYPTERIDINE","+","OXYGEN-MOLECULE","<=>","unknown","+","2-AMINO-47-DIHYDROXYPTERIDINE"]
["XANTHINE-OXIDASE-RXN","1.17.3.2","(\"Xdh\" \"Xdh\" \"XDH\")","(\"xanthine oxidase\" \"xanthine oxidase\" \"xanthine oxidase\" \"xanthine oxidoreductase\" \"xanthine oxidase\")","XANTHINE","+","OXYGEN-MOLECULE","+","WATER","-->","HYDROGEN-PEROXIDE","+","URATE"]
["RXN-12615","1.17.3.2","(\"XDH\")","(\"xanthine oxidase\")","an organic molecule","+","WATER","+",2,"OXYGEN-MOLECULE","<=>","an alcohol","+",2,"SUPER-OXIDE","+",2,"PROTON"]
["RXN-7585","1.17.3.3",null,"(\"6-hydroxynicotinate dehydrogenase\")","6-HYDROXY-NICOTINATE","+","WATER","+","OXYGEN-MOLECULE","-->","CPD-6962","+","HYDROGEN-PEROXIDE"]
["RXN0-1","1.17.4.-","(\"nrdE\" \"nrdF\" \"nrdA\" \"nrdB\")","(\"ribonucleoside diphosphate reductase 1\" \"ribonucleoside-diphosphate reductase 2\")","an oxidized electron acceptor","+","a deoxyribonucleoside diphosphate","+","WATER","<--","a reduced electron acceptor","+","a ribonucleoside diphosphate"]
["RXN0-747","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","ADP","+","a reduced NrdH glutaredoxin-like protein","-->","dADP","+","an oxidized NrdH glutaredoxin-like protein","+","WATER"]
["RIBONUCLEOSIDE-DIP-REDUCTII-RXN","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","DCDP","+","a reduced NrdH glutaredoxin-like protein","+","WATER","<--","CDP","+","an oxidized NrdH glutaredoxin-like protein"]
["RXN0-748","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","GDP","+","a reduced NrdH glutaredoxin-like protein","-->","dGDP","+","an oxidized NrdH glutaredoxin-like protein","+","WATER"]
["RXN0-722","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","UDP","+","a reduced NrdH glutaredoxin-like protein","-->","DUDP","+","an oxidized NrdH glutaredoxin-like protein","+","WATER"]
["RXN-11556","1.17.4.-","(\"rnr\")","(\"ribonucleotide reductase\")","CDP","+","a reduced electron acceptor","-->","DCDP","+","an oxidized electron acceptor","+","WATER"]
["ADPREDUCT-RXN","1.17.4.1","(\"nrdA\" \"nrdB\")","(\"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","dADP","+","an oxidized thioredoxin","+","WATER","<->","ADP","+","a reduced thioredoxin"]
["GDPREDUCT-RXN","1.17.4.1","(\"nrdA\" \"nrdB\")","(\"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","dGDP","+","an oxidized thioredoxin","+","WATER","<--","GDP","+","a reduced thioredoxin"]
["UDPREDUCT-RXN","1.17.4.1","(\"nrdA\" \"nrdB\")","(\"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","DUDP","+","an oxidized thioredoxin","+","WATER","<--","UDP","+","a reduced thioredoxin"]
["RIBONUCLEOSIDE-DIP-REDUCTI-RXN","1.17.4.1","(\"nrdE\" \"nrdF\" \"nrdA\" \"nrdB\")","(\"ribonucleoside diphosphate reductase 1\" \"ribonucleoside-diphosphate reductase\")","a deoxyribonucleoside diphosphate","+","an oxidized thioredoxin","+","WATER","<->","a ribonucleoside diphosphate","+","a reduced thioredoxin"]
["CDPREDUCT-RXN","1.17.4.1","(\"nrdJ\" \"nrdB\" \"nrdA\" \"nrdA\" \"nrdB\")","(\"ribonucleotide reductase\" \"B12-dependent ribonucleotide reductase\" \"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","DCDP","+","an oxidized thioredoxin","+","WATER","<--","CDP","+","a reduced thioredoxin"]
["1.17.4.2-RXN","1.17.4.2",null,null,"a deoxyribonucleoside triphosphate","+","an oxidized thioredoxin","+","WATER","<=>","a ribonucleoside triphosphate","+","a reduced thioredoxin"]
["1.17.5.1-RXN","1.17.5.1",null,null,"CPD-207","+",2,"a quinone","+","WATER","<=>",2,"a quinol","+","CPD-7242"]
["RXN-11523","1.17.5.2","(\"cdhC\" \"cdhB\" \"cdhA\")","(\"caffeine dehydrogenase\")","1-3-7-TRIMETHYLXANTHINE","+","a ubiquinone","+","WATER","-->","1,3,7-trimethylurate","+","a ubiquinol"]
["RXN0-882","1.17.7.1","(\"GcpE\" \"ispG\")","(\"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate synthase\" \"4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase\")","HYDROXY-METHYL-BUTENYL-DIP","+",2,"an oxidized ferredoxin","+","WATER","<--","2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE","+",2,"a reduced ferredoxin","+","PROTON"]
["RXN-7679","1.17.7.2","(\"HCAR\")","(\"7<sup>1</sup>-hydroxychlorophyll <i>a</i> reductase\" \"hydroxy-chlorophyll(ide) <i>a</i> reductase\")","7<sup>1</sup>-hydroxychlorophyll <i>a</i>","+",2,"a reduced ferredoxin","+",2,"PROTON","-->","CHLOROPHYLL-A","+",2,"an oxidized ferredoxin","+","WATER"]
["RXN-9798","1.17.99.-","(\"Acox2\")","(\"peroxisomal acyl-coenzyme A oxidase 2\")","CPD-10505","+","an oxidized electron acceptor","-->","CPD-7243","+","a reduced electron acceptor"]
["RXN-9831","1.17.99.-","(\"pchC\" \"pchF\")","(\"p-ethylphenol methylhydroxylase\")","CPD-10596","+","an oxidized electron acceptor","+","WATER","-->","CPD-10597","+","a reduced electron acceptor"]
["RXN-11353","1.17.99.-",null,"(\"nicotinate dehydrogenase\")","NIACINE","+","an oxidized electron acceptor","+","WATER","-->","6-HYDROXY-NICOTINATE","+","a reduced electron acceptor"]
["PHENACEOX-RXN","1.17.99.-",null,"(\"phenylacetyl-CoA:acceptor oxidoreductase\")","CPD-207","+","an oxidized electron acceptor","+",2,"WATER","-->","PHENYLGLYOXYLATE","+","a reduced electron acceptor","+","CO-A","+",3,"PROTON"]
["1.17.99.1-RXN","1.17.99.1",null,"(\"4-cresol dehydrogenase\")","4-methylphenol","+","an oxidized electron acceptor","+","WATER","-->","4-HYDROXYBENZALDEHYDE","+","a reduced electron acceptor","+",2,"PROTON"]
["RXN-1301","1.17.99.2","(\"ebdA\" \"ebdB\" \"ebdC\" \"ebdA\" \"ebdB\" \"ebdC\")","(\"ethylbenzene dehydrogenase\" \"ethylbenzene dehydrogenase\")","ETHYLBENZENE","+","an oxidized electron acceptor","+","WATER","-->","(<i>S</i>)-1-phenylethanol","+","a reduced electron acceptor"]
["1.17.99.3-RXN","1.17.99.3",null,null,"CPD-71","+","an oxidized electron acceptor","+","WATER","<=>","CPD-7275","+","a reduced electron acceptor"]
["RXN-8646","1.17.99.4",null,"(\"uracil/thymine oxidase\")","THYMINE","+","an oxidized electron acceptor","+","WATER","-->","5-METHYL-BARBITURATE","+","a reduced electron acceptor","+","PROTON"]
["URACIL-DEHYDROGENASE-RXN","1.17.99.4",null,"(\"uracil/thymine oxidase\")","URACIL","+","an oxidized electron acceptor","+","WATER","-->","BARBITURATE","+","a reduced electron acceptor","+",2,"PROTON"]
["RXN-8659","1.17.99.5",null,null,"CPD-7235","+","FAD","+","WATER","<=>","CHENODEOXYCHOLATE","+","FADH2"]
["RXN-8658","1.17.99.5",null,null,"DEOXYCHOLATE","+","FAD","+","WATER","<=>","CHOLATE","+","FADH2"]
["RUBREDOXIN--NAD%2b-REDUCTASE-RXN","1.18.1.1","(\"nror\" \"alkT\")","(\"rubredoxin-NAD(+) reductase\" \"rubredoxin NAD+ reductase\" \"rubredoxin--NAD(P)+ reductase\")","NAD","+",2,"a reduced rubredoxin","+","PROTON","<->","NADH","+",2,"an oxidized rubredoxin"]
["1.18.1.2-RXN","1.18.1.2","(\"fpr\" \"petH\" \"Fdxr\" \"FDXR\")","(\"mitochondrial NADPH:adrenodoxin oxidoreductase\" \"NADPH-ferredoxin reductase\" \"ferredoxin-NADP oxidoreductase\" \"ferredoxin-NADP+ reductase\" \"NADPH-ferredoxin oxidoreductase\")",2,"a reduced ferredoxin","+","NADP","+","PROTON","-->",2,"an oxidized ferredoxin","+","NADPH"]
["FLAVONADPREDUCT-RXN","1.18.1.2","(\"petH\" \"fpr\")","(\"flavodoxin NADP+ reductase\" \"ferredoxin-NADP oxidoreductase\" \"NADPH-ferredoxin oxidoreductase\")","a reduced flavodoxin","+","NADP","<->","an oxidized flavodoxin","+","NADPH","+","PROTON"]
["RXN-12365","1.18.1.3",null,"(\"NADH-ferredoxin oxidoreductase\")","a reduced 2[4Fe-4s] ferredoxin","+","NAD","+","PROTON","<->","an oxidized 2[4Fe-4s] ferredoxin","+","NADH"]
["FERREDOXIN--NAD%2b-REDUCTASE-RXN","1.18.1.3",null,null,2,"a reduced [2Fe-2S] ferredoxin","+","NAD","+","PROTON","<=>",2,"an oxidized [2Fe-2S] ferredoxin","+","NADH"]
["RUBREDOXIN--NADP%2b-REDUCTASE-RXN","1.18.1.4",null,"(\"rubredoxin--NAD(P)+ reductase\")",2,"a reduced rubredoxin","+","NAD(P)+","+","PROTON","<=>",2,"an oxidized rubredoxin","+","NAD(P)H"]
["NITROGENASE-RXN","1.18.6.1","(\"nifK\" \"nifD\" \"nifH1\" \"nifK\" \"nifD\" \"nifH\" \"nifH\" \"nifD\" \"nifK\" \"vnfG\" \"vnfK\" \"vnfD\" \"anfG\" \"anfK\" \"anfD\" \"anfH\")","(\"Fe-only nitrogenase\" \"V-dependent nitrogenase complex\" \"Mo-dependent nitrogenase complex\" \"nitrogenase complex\" \"nitrogenase complex\")",8,"reduced ferredoxins","+","NITROGEN-MOLECULE","+",16,"ATP","+",16,"WATER","+",8,"PROTON","<->",8,"oxidized ferredoxins","+",2,"AMMONIA","+",16,"ADP","+",16,"Pi","+","HYDROGEN-MOLECULE"]
["NITROGENASE-FLAVODOXIN-RXN","1.19.6.1",null,null,6,"a reduced flavodoxin","+","NITROGEN-MOLECULE","+","n ","ATP","+",6,"PROTON","<=>",6,"an oxidized flavodoxin","+",2,"AMMONIA","+","n ","ADP","+","n ","Pi"]
["PHENGLYOXRED-RXN","1.2.-.-",null,"(\"phenylglyoxylate:acceptor oxidoreductase\")","PHENYLGLYOXYLATE","+","an oxidized electron acceptor","+","CO-A","+","PROTON","<->","BENZOYLCOA","+","CARBON-DIOXIDE","+","a reduced electron acceptor"]
["RXN-12733","1.2.-.-",null,null,"3-dimethylselenopropionaldehyde","-->","dimethylselenoniopropionate"]
["RXN-12568","1.2.1.-","(\"adhE2\")","(\"aldehyde/alcohol dehydrogenase\")","HEXANAL","+","NAD(P)+","+","CO-A","<--","HEXANOYL-COA","+","NAD(P)H","+","PROTON"]
["RXN-12332","1.2.1.-","(\"ALDH10A9\")","(\"betaine aldehyde / aminoaldehyde dehydrogenase\" \"3-aminopropionaldehyde dehydrogenase\" \"aminopropionaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\")","CPD-6082","+","NAD","+","WATER","<=>","B-ALANINE","+","NADH","+",2,"PROTON"]
["RXN-6903","1.2.1.-","(\"AtGHBDH\")","(\"&gamma;-hydroxybutyrate dehydrogenase\")","SUCC-S-ALD","+","NAD(P)H","+","PROTON","-->","4-HYDROXY-BUTYRATE","+","NAD(P)+"]
["RXN-8237","1.2.1.-","(\"BADH\")","(\"bixin aldehyde dehydrogenase\")","CPD-7968","+","NAD","+","OXYGEN-MOLECULE","-->","CPD-7971","+","NADH","+","PROTON"]
["RXNQT-4192","1.2.1.-","(\"CER4\")","(\"alcohol-forming fatty acyl-CoA reductase\")","a very long chain fatty acyl-CoA","+","NADPH","+","PROTON","-->","a very long chain alcohol","+","NADP","+","CO-A","+",2,"PROTON"]
["RXN-12849","1.2.1.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","3-oxocholest-4-en-26-al","+","NAD","+","WATER","-->","3-oxocholest-4-en-26-oate","+","NADH","+",2,"PROTON"]
["RXN-12736","1.2.1.-","(\"hsaG\" \"tesF\" \"hsaG\")","(\"propanal dehydrogenase\" \"propanal dehydrogenase\" \"propanal dehydrogenase\")","CPD-665","+","NAD","+","CO-A","-->","PROPIONYL-COA","+","NADH","+","PROTON"]
["RXN-12166","1.2.1.-","(\"LADH\")","(\"NAD(P)+ L-lactaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","LACTALD","+","NAD","+","WATER","-->","L-LACTATE","+","NADH","+",2,"PROTON"]
["RXN-12165","1.2.1.-","(\"LADH\")","(\"NAD(P)+ L-lactaldehyde dehydrogenase\" \"NADP-dependent dehydrogenase\")","LACTALD","+","NADP","+","WATER","-->","L-LACTATE","+","NADPH","+",2,"PROTON"]
["PYRUVDEH-RXN","1.2.1.-","(\"pdhB\" \"pdhA\" \"pdhC\" \"pdhD\" \"PDHA1\" \"PDHB\" \"DLAT\" \"PDHX\" \"DLD\" \"aceE\" \"aceF\" \"lpd\")","(\"pyruvate dehydrogenase\" \"pyruvate dehydrogenase complex\" \"pyruvate dehydrogenase complex\" \"pyruvate dehydrogenase complex\" \"pyruvate dehydrogenase complex\")","PYRUVATE","+","NAD","+","CO-A","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","NADH"]
["RXN-12513","1.2.1.-","(\"phnY\")","(\"phosphonoacetaldehyde dehydrogenase\")","CPD-551","+","NAD","+","WATER","-->","CPD-764","+","NADH","+",2,"PROTON"]
["RXN0-3922","1.2.1.-","(\"puuC\")","(\"&gamma;-glutamyl-&gamma;-aminobutyraldehyde dehydrogenase\")","4-(&gamma;-glutamylamino)butanal","+","NAD(P)+","+","WATER","-->","4-(L-&gamma;-glutamylamino)butanoate","+","NAD(P)H","+",2,"PROTON"]
["RXN0-5455","1.2.1.-","(\"puuC\")","(\"&gamma;-glutamyl-&gamma;-aminobutyraldehyde dehydrogenase\")","HYDROXYPROPANAL","+","NAD","+","WATER","-->","3-HYDROXY-PROPIONATE","+","NADH","+",2,"PROTON"]
["CYDTER-RXN","1.2.1.-","(\"tsaD\")","(\"4-carboxybenzaldehyde dehydrogenase / 4-sulfobenzaldehyde dehydrogenase\")","4-CARBOXYBENZALDEHYDE","+","NAD","+","WATER","<->","TEREPHTHALATE","+","NADH","+",2,"PROTON"]
["RXN-11998","1.2.1.-","(\"YLO-1\")","(\"apo-4'-lycopenal dehydrogenase\")","4'-<i>apo</i>-&beta;,&psi;-caroten-4'-al","+","NAD","+","WATER","-->","neurosporaxanthin","+","NADH","+",2,"PROTON"]
["RXN-8055","1.2.1.-",null,"(\"artemisinic aldehyde dehydrogenase\")","CPD-7558","+","NADP","+","WATER","-->","CPD-7559","+","NADPH","+",2,"PROTON"]
["ALDXANAU-RXN","1.2.1.-",null,"(\"chloroacetaldehyde dehydrogenase\")","CHLOROACETALDEHYDE","+","NAD","+","WATER","<->","CHLOROACETIC-ACID","+","NADH","+",2,"PROTON"]
["RXN-2122","1.2.1.-",null,null,"18-OXOOLEATE","+","NADP","+","WATER","-->","OCTADEC-9-ENE-118-DIOIC-ACID","+","NADPH","+",2,"PROTON"]
["RXN-12157","1.2.1.-",null,null,"22-oxo-docosanoate","+","NADP","+","WATER","-->","docosanedioate","+","NADPH","+",2,"PROTON"]
["RXN-12786","1.2.1.-",null,null,"3-oxo-24-ethyl-26-al-cholest-4-ene","+","NAD","+","WATER","-->","3-oxo-24-ethyl-cholest-4-en-26-oate","+","NADH","+",2,"PROTON"]
["RXN-9803","1.2.1.-",null,null,"CPD-10512","+","NADP","+","WATER","-->","CPD-10511","+","NADPH","+",2,"PROTON"]
["ACETALD-DEHYDROG-RXN","1.2.1.10","(\"adhE\" \"cmtH\" \"todI\" \"dmpF\" \"adhE\")","(\"alcohol dehydrogenase / acetaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"acetaldehyde dehydrogenase  (acylating)\" \"acylating aldehyde dehydrogenase\" \"acetaldehyde dehydrogenase\" \"alcohol/aldehyde dehydrogenase\")","ACETALD","+","NAD","+","CO-A","<->","ACETYL-COA","+","NADH","+","PROTON"]
["ASPARTATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.11","(\"asd\" \"AT1G14810\" \"asd\" \"asd\")","(\"aspartate semialdehyde dehydrogenase\" \"aspartate-&beta;-semialdehyde dehydrogenase\" \"aspartate semialdehyde dehydrogenase\" \"aspartate semialdehyde dehydrogenase\" \"aspartate-semialdehyde dehydrogenase\")","NADP","+","Pi","+","L-ASPARTATE-SEMIALDEHYDE","<->","NADPH","+","L-BETA-ASPARTYL-P","+","PROTON"]
["GAPOXNPHOSPHN-RXN","1.2.1.12","(\"gap\" \"gapA\" \"GapCp1\" \"GAPC\" \"GapA-1\" \"gap\" \"gapC\" \"GPD\" \"gap\" \"GAPDH\" \"gapA\")","(\"glyceraldehyde 3-phosphate dehydrogenase-A complex\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"NAD+-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"chloroplastic glyceraldehyde 3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase\" \"NAD-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"NAD-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase 2\")","GAP","+","Pi","+","NAD","<->","1,3-bisphospho-D-glycerate","+","NADH","+","PROTON"]
["1.2.1.13-RXN","1.2.1.13","(\"GapA-1\")","(\"chloroplastic glyceraldehyde 3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase 2\")","GAP","+","Pi","+","NADP","<--","1,3-bisphospho-D-glycerate","+","NADPH","+","PROTON"]
["MALONATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.15",null,null,"NAD(P)+","+","MALONATE-S-ALD","+","WATER","<=>","MALONATE","+","NAD(P)H","+",2,"PROTON"]
["RXN0-5293","1.2.1.16","(\"gabD1\" \"UGA2\" \"gabD\")","(\"NAD(P)-dependent succinate-semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)+-dependent succinate semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NAD(P)+","+","WATER","-->","NAD(P)H","+","SUC","+",2,"PROTON"]
["GLYOXYLATE-DEHYDROGENASE-ACYLATING-RXN","1.2.1.17",null,"(\"glyoxylate dehydrogenase (acylating)\")","GLYOX","+","NADP","+","CO-A","<->","OXALYL-COA","+","NADPH","+","PROTON"]
["RXN-9958","1.2.1.18","(\"dddC\")","(\"malonate-semialdehyde dehydrogenase (acetylating)\")","MALONATE-S-ALD","+","NAD(P)+","+","CO-A","-->","ACETYL-COA","+","CARBON-DIOXIDE","+","NAD(P)H"]
["1.2.1.18-RXN","1.2.1.18",null,"(\"malonate-semialdehyde dehydrogenase (acetylating)\")","MALONATE-S-ALD","+","NADP","+","CO-A","<=>","ACETYL-COA","+","CARBON-DIOXIDE","+","NADPH"]
["RXN-2902","1.2.1.18",null,"(\"malonate-semialdehyde dehydrogenase\" \"malonate semialdehyde dehydrogenase\" \"malonate semialdehyde dehydrogenase\" \"malonate-semialdehyde dehydrogenase (acetylating)\")","MALONATE-S-ALD","+","NAD","+","CO-A","-->","ACETYL-COA","+","CARBON-DIOXIDE","+","NADH"]
["AMINOBUTDEHYDROG-RXN","1.2.1.19","(\"kauB\" \"ALDH10A9\" \"ydcW\")","(\"&gamma;-aminobutyraldehyde dehydrogenase\" \"betaine aldehyde / aminoaldehyde dehydrogenase\" \"guanidinobutyraldehyde dehydrogenase / aminobutyraldehyde dehydrogenase\" \"4-guanidinobutyraldehyde dehydrogenase / 4-aminobutyraldehyde dehydrogenase\")","4-AMINO-BUTYRALDEHYDE","+","NAD","+","WATER","-->","4-AMINO-BUTYRATE","+","NADH","+",2,"PROTON"]
["1.5.1.35-RXN","1.2.1.19",null,null,"CPD-6124","+","NAD","+",2,"WATER","<=>","4-AMINO-BUTYRATE","+","NADH","+",2,"PROTON"]
["1.2.1.2-RXN","1.2.1.2","(\"fdh\" \"fdh1A\" \"fdh1B\")","(\"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\")","FORMATE","+","NAD","<->","CARBON-DIOXIDE","+","NADH"]
["RXN-8182","1.2.1.20","(\"davD\" \"PA0265\")","(\"glutarate semialdehyde dehydrogenase\" \"glutarate semialdehyde dehydrogenase\")","CPD-280","+","NADP","+","WATER","-->","GLUTARATE","+","NADPH","+",2,"PROTON"]
["GLUTARATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.20",null,null,"NAD","+","CPD-280","+","WATER","-->","NADH","+","GLUTARATE","+",2,"PROTON"]
["GLYCOLALD-DEHYDROG-RXN","1.2.1.21","(\"aldA\")","(\"aldehyde dehydrogenase A, NAD-linked\")","GLYCOLALDEHYDE","+","NAD","+","WATER","-->","GLYCOLLATE","+","NADH","+",2,"PROTON"]
["LACTALDDEHYDROG-RXN","1.2.1.22","(\"MJ1411\" \"ladh\" \"aldA\")","(\"aldehyde dehydrogenase A, NAD-linked\" \"NAD+-dependent L-lactaldehyde dehydrogenase\" \"L-lactaldehyde dehydrogenase\" \"lactaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","LACTALD","+","NAD","+","WATER","-->","L-LACTATE","+","NADH","+",2,"PROTON"]
["METHYL-GLYOXAL-DEHYDROG-RXN","1.2.1.23",null,"(\"methylglyoxal oxidase\" \"methylglyoxal oxidase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","METHYL-GLYOXAL","+","NAD","+","WATER","-->","PYRUVATE","+","NADH","+",2,"PROTON"]
["2-OXOALDEHYDE-DEHYDROGENASE-NAD%2b-RXN","1.2.1.23",null,null,"2-OXOALDEHYDE","+","NAD","+","WATER","<=>","a 2-oxo carboxylate","+","NADH","+","PROTON"]
["SUCCINATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.24","(\"SSADH1\" \"ALDH5A1\" \"SSR1\" \"sad\")","(\"NAD+-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)+-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate-semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NAD","+","WATER","-->","SUC","+","NADH","+",2,"PROTON"]
["1.2.1.25-RXN","1.2.1.25","(\"bfmBAB\" \"bfmBAA\" \"bfmBB\" \"pdhD\" \"BCKDHB\" \"BCKDHA\" \"DBT\" \"DLD\")","(\"branched-chain &alpha;-keto acid dehydrogenase complex\" \"branched-chain &alpha;-keto acid dehydrogenase complex\")","2-KETO-ISOVALERATE","+","NAD","+","CO-A","-->","ISOBUTYRYL-COA","+","CARBON-DIOXIDE","+","NADH"]
["RXN-8775","1.2.1.26","(\"araE\")","(\"&alpha;-ketoglutaric semialdehyde dehydrogenase\")","CPD-654","+","NAD(P)+","+","WATER","-->","2-KETOGLUTARATE","+","NAD(P)H","+",2,"PROTON"]
["25-DIOXOVALERATE-DEHYDROGENASE-RXN","1.2.1.26","(\"dopDH\" \"ACIAD0131\" \"HVO_B0039\")","(\"&alpha;-ketoglutarate semialdehyde dehydrogenase\" \"&alpha;-ketoglutarate semialdehyde dehydrogenase\" \"&alpha;-ketoglutarate semialdehyde dehydrogenase (D-glucarate-induced isozyme)\" \"&alpha;-ketoglutarate semialdehyde dehydrogenase\" \"&alpha;-ketoglutaric semialdehyde dehydrogenase (4-hydroxy-L-proline-induced isozyme)\" \"&alpha;-ketoglutaric semialdehyde dehydrogenase\")","CPD-654","+","NADP","+","WATER","-->","2-KETOGLUTARATE","+","NADPH","+",2,"PROTON"]
["RXN-11213","1.2.1.27","(\"dntE\" \"mmsA\")","(\"methylmalonate-semialdehyde dehydrogenase\" \"methylmalonate-semialdehyde dehydrogenase\")","CH3-MALONATE-S-ALD","+","NAD","+","CO-A","+","WATER","-->","PROPIONYL-COA","+","HCO3","+","NADH","+","PROTON"]
["RXN-11212","1.2.1.27",null,null,"CH3-MALONATE-S-ALD","+","NAD","+","CO-A","+","WATER","<=>","PROPIONYL-COA","+","HCO3","+","NADH","+","PROTON"]
["1.2.1.27-RXN","1.2.1.27",null,null,"methylmalonate semialdehyde","+","NAD","+","CO-A","+","WATER","-->","PROPIONYL-COA","+","HCO3","+","NADH","+","PROTON"]
["BENZALDEHYDE-DEHYDROGENASE-NAD%2b-RXN","1.2.1.28","(\"xylC\" \"ntnC\" \"BALDH\" \"AAO4\")","(\"benzaldehyde dehydrogenase / benzaldehyde oxidase\" \"benzaldehyde dehydrogenase\" \"benzaldehyde dehydrogenase [multifunctional]\" \"benzaldehyde dehydrogenase\" \"NAD+-benzaldehyde dehydrogenase\")","BENZALDEHYDE","+","NAD","+","WATER","<->","BENZOATE","+","NADH","+",2,"PROTON"]
["RXN-9910","1.2.1.28","(\"xylC\")","(\"benzaldehyde dehydrogenase\")","CPD-10660","+","NAD","+","WATER","-->","CPD-3486","+","NADH","+",2,"PROTON"]
["RXN-663","1.2.1.29","(\"cymC\")","(\"cumic aldehyde dehydrogenase\")","CPD-1003","+","NAD","+","WATER","<->","CPD-1004","+","NADH","+",2,"PROTON"]
["R363-RXN","1.2.1.29","(\"ntnC\")","(\"benzaldehyde dehydrogenase [multifunctional]\")","CPD-703","+","NAD","+","WATER","-->","CPD-704","+","NADH","+",2,"PROTON"]
["ARYL-ALDEHYDE-DEHYDROGENASE-RXN","1.2.1.29",null,null,"an aryl aldehyde","+","NAD","+","WATER","<=>","an aromatic carboxylate","+","NADH","+","PROTON"]
["RXN-6382","1.2.1.3","(\"ALD2\" \"ALD3\" \"ALD6\")","(\"magnesium-activated aldehyde dehydrogenase, cytosolic\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"aminopropionaldehyde dehydrogenase\" \"3-aminopropionaldehyde dehydrogenase\")","CPD-6082","+","NAD(P)+","+","WATER","-->","B-ALANINE","+","NAD(P)H","+",2,"PROTON"]
["RXN66-3","1.2.1.3","(\"ALDH2\" \"BALDH\")","(\"benzaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","ACETALD","+","NAD","+","WATER","-->","ACET","+","NADH","+",2,"PROTON"]
["RXN-10780","1.2.1.3","(\"ALDH2\")","(\"mitochondrial aldehyde dehydrogenase\")","5-HYDROXYINDOLE_ACETALDEHYDE","+","NAD","+","WATER","-->","5-HYDROXYINDOLE_ACETATE","+","NADH","+",2,"PROTON"]
["RXN-37","1.2.1.3","(\"ALDH2\")","(\"mitochondrial aldehyde dehydrogenase\")","CPD-30","+","NAD","+","WATER","-->","4-acetamidobutanoate","+","NADH","+",2,"PROTON"]
["RXN-10912","1.2.1.3","(\"ALDH2\")","(\"mitochondrial aldehyde dehydrogenase\")","DIHYDROXYPHENYLGLYCOLALDEHYDE","+","NAD","+","WATER","-->","CPD-11879","+","NADH","+","PROTON"]
["ALDHDEHYDROG-RXN","1.2.1.3","(\"alkH\" \"ALDH2\" \"ALD5\" \"ALD4\" \"ALD2\" \"ALD3\")","(\"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase, mitochondrial\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","an aldehyde","+","NAD","+","WATER","<=>","a carboxylate","+","NADH","+",2,"PROTON"]
["R222-RXN","1.2.1.3","(\"alkH\")","(\"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","octanal","+","NAD","+","WATER","-->","CPD-195","+","NADH","+",2,"PROTON"]
["RXN-3443","1.2.1.3","(\"gapN\")","(\"NAD+-dependent glyceraldehyde-3-phosphate dehydrogenase\")","GAP","+","NAD","+","WATER","-->","G3P","+","NADH","+",2,"PROTON"]
["RXN-9758","1.2.1.3",null,"(\"dimethylsulfoniopropionate dehydrogenase\")","CPD-10472","+","NAD","+","WATER","-->","SS-DIMETHYL-BETA-PROPIOTHETIN","+","NADH","+",2,"PROTON"]
["RXN-11619","1.2.1.3",null,"(\"farnesal dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","(2<i>E</i>,6<i>E</i>)-farnesal","+","NAD","+","WATER","-->","(2-<i>trans</i>-6-<i>trans</i>)-farnesoate","+","NADH","+",2,"PROTON"]
["RXN-4142","1.2.1.3",null,"(\"fatty aldehyde dehydrogenase [multifunctional]\")","a fatty aldehyde","+","NAD","+","WATER","-->","a fatty acid","+","NADH","+","PROTON"]
["RXN6666-5","1.2.1.3",null,null,"34-DIHYDROXYPHENYLACETALDEHYDE","+","NAD","+","WATER","-->","CPD-782","+","NADH","+",2,"PROTON"]
["RXN-10917","1.2.1.3",null,null,"CPD-11876","+","NAD","+","WATER","-->","VANILLYL_MANDELATE","+","NADH","+",2,"PROTON"]
["RXN-12331","1.2.1.3",null,null,"CPD-6082","+","NAD(P)+","+","WATER","<=>","B-ALANINE","+","NAD(P)H","+",2,"PROTON"]
["GLYCERALDEHYDE-DEHYDRO-RXN","1.2.1.3",null,null,"GLYCERALD","+","NAD","+","WATER","-->","D-glycerate","+","NADH","+",2,"PROTON"]
["RXN-10089","1.2.1.3",null,null,"IMIDAZOLE_ACETALDEHYDE","+","NAD","+","WATER","-->","4-IMIDAZOLEACETATE","+","NADH","+",2,"PROTON"]
["RXN-10715","1.2.1.3",null,null,"INDOLE_ACETALDEHYDE","+","NAD","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","NADH","+",2,"PROTON"]
["ARYL-ALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.30",null,null,"AMP","+","PPI","+","NADP","+","an aryl aldehyde","<=>","ATP","+","NADPH","+","an aromatic carboxylate"]
["RXN-8162","1.2.1.31","(\"amaA\" \"pcd\" \"pcd\")","(\"&Delta;<sup>1</sup>-piperideine-6-carboxylate dehydrogenase\" \"&Delta;<sup>1</sup>-piperideine-6-carboxylate dehydrogenase\" \"L-&alpha;-aminoadipate &delta;-semialdehyde:NAD oxidoreductase\" \"&alpha; aminoadipate reductase\")","(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","NAD","+",2,"WATER","-->","CPD-468","+","NADH","+","PROTON"]
["RXN-10855","1.2.1.31","(\"LYS2\")","(\"&alpha; aminoadipate reductase\")","(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","NAD(P)+","+",2,"WATER","<--","CPD-468","+","NAD(P)H","+","PROTON"]
["RXN-8173","1.2.1.31",null,null,"(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","WATER","+","PROTON","-->","(<i>S</i>)-2-amino-6-oxohexanoate"]
["ALLYSINE-DEHYDROG-RXN","1.2.1.31",null,null,"(<i>S</i>)-2-amino-6-oxohexanoate","+","NAD","+","WATER","<=>","CPD-468","+","NADH","+",2,"PROTON"]
["1.2.1.31-RXN","1.2.1.31",null,null,"(<i>S</i>)-2-amino-6-oxohexanoate","+","NAD(P)+","+","WATER","<=>","CPD-468","+","NAD(P)H","+",2,"PROTON"]
["1.2.1.32-RXN","1.2.1.32","(\"amnC\" \"nbaE\" \"amnC\" \"cnbD\")","(\"2-aminomuconate-semialdehyde dehydrogenase\" \"2-aminomuconate semialdehyde dehydrogenase\" \"2-aminomuconic 6-semialdehyde dehydrogenase\" \"2-aminomuconate semialdehyde dehydrogenase\" \"2-aminomuconate 6-semialdehyde dehydrogenase\" \"2-aminomucoate semialdehyde dehydrogenase\")","2-AMINOMUCONATE_SEMIALDEHYDE","+","NAD","+","WATER","-->","2-AMINO-MUCONATE","+","NADH","+",2,"PROTON"]
["R-DEHYDROPANTOATE-DEHYDROGENASE-RXN","1.2.1.33",null,null,"NAD","+","CPD-376","+","WATER","<=>","NADH","+","CPD-1088","+",2,"PROTON"]
["RETINAL-DEHYDROGENASE-RXN","1.2.1.36","(\"ALDH1A1\" \"ALDH1A2\" \"ALDH1A3\")","(\"retinal dehydrogenase 3\" \"retinal dehydrogenase 2\" \"retinal dehydrogenase 1\")","<i>all-trans</i>-retinal","+","NAD","+","WATER","<=>","<i>all-trans</i>-retinoate","+","NADH","+",2,"PROTON"]
["RXN-12585","1.2.1.36","(\"ALDH1A2\" \"ALDH1A1\" \"ALDH1A3\")","(\"retinal dehydrogenase 3\" \"retinal dehydrogenase 1\" \"retinal dehydrogenase 2\")","an <i>all-trans</i> retinal-[cellular-retinol-binding-protein]","+","NAD","+","WATER","-->","<i>all-trans</i>-retinoate","+","NADH","+","a cellular-retinol-binding protein","+","PROTON"]
["N-ACETYLGLUTPREDUCT-RXN","1.2.1.38","(\"argC\" \"ARG5,6\" \"argC\")","(\"N-acetylglutamylphosphate reductase\" \"acetylglutamate kinase / <i>N</i>-acetyl-&gamma;-glutamyl-phosphate reductase\" \"<i>N</i>-acetylglutamylphosphate reductase\")","CPD-469","+","NADP","+","Pi","<->","N-ACETYL-GLUTAMYL-P","+","NADPH","+","PROTON"]
["PHENDEHYD-RXN","1.2.1.39","(\"BALDH\" \"ALDH2\" \"peaE\" \"styD\" \"feaB\")","(\"phenylacetaldehyde dehydrogenase\" \"phenylacetaldehyde dehydrogenase\" \"NAD-dependent phenylacetaldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"benzaldehyde dehydrogenase\" \"phenylacetaldehyde dehydrogenase\")","PHENYLACETALDEHYDE","+","NAD","+","WATER","<->","PHENYLACETATE","+","NADH","+",2,"PROTON"]
["RXN0-3962","1.2.1.4","(\"ALD6\" \"aldB\")","(\"acetaldehyde dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\" \"NADP-dependent dehydrogenase\")","ACETALD","+","NADP","+","WATER","-->","ACET","+","NADPH","+",2,"PROTON"]
["ALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.4","(\"ALD6\" \"yqhD\")","(\"NADP-dependent dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\")","an aldehyde","+","NADP","+","WATER","<=>","a carboxylate","+","NADPH","+",2,"PROTON"]
["1.2.1.40-RXN","1.2.1.40","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX","+","NAD","+","WATER","-->","CPD-1836","+","NADH","+",2,"PROTON"]
["RXN-9844","1.2.1.40","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","CPD-10587","+","NAD","+","WATER","-->","CPD-1834","+","NADH","+",2,"PROTON"]
["GLUTSEMIALDEHYDROG-RXN","1.2.1.41","(\"ALDH18A1\" \"proA\")","(\"glutamate-5-semialdehyde dehydrogenase\" \"&Delta;-1-pyrroline-5-carboxylate synthase\")","L-GLUTAMATE_GAMMA-SEMIALDEHYDE","+","Pi","+","NADP","<--","L-GLUTAMATE-5-P","+","NADPH","+","PROTON"]
["1.2.1.42-RXN","1.2.1.42",null,null,"NAD","+","PALMITALDEHYDE","+","CO-A","<=>","NADH","+","PALMITYL-COA","+","PROTON"]
["FORMATE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.43","(\"fdhA\" \"fdhB\")","(\"NADP-dependent formate dehydrogenase\")","NADP","+","FORMATE","<->","NADPH","+","CARBON-DIOXIDE"]
["RXN-1101","1.2.1.44","(\"CCR1\")","(\"cinnamoyl coenzyme A reductase\")","P-COUMAROYL-COA","+","NADPH","+","PROTON","-->","COUMARALDEHYDE","+","NADP","+","CO-A"]
["RXN-1106","1.2.1.44","(\"CCR1\")","(\"cinnamoyl-CoA reductase\" \"cinnamoyl coenzyme A reductase\")","FERULOYL-COA","+","NADPH","+","PROTON","-->","CONIFERYL-ALDEHYDE","+","NADP","+","CO-A"]
["CINNAMOYL-COA-REDUCTASE-RXN","1.2.1.44",null,null,"CINNAMALDEHYDE","+","NADP","+","CO-A","<=>","CINNAMOYL-COA","+","NADPH","+","PROTON"]
["FORMALDEHYDE-DEHYDROGENASE-RXN","1.2.1.46","(\"fdhA\")","(\"formaldehyde dehydrogenase\")","FORMALDEHYDE","+","NAD","+","WATER","-->","FORMATE","+","NADH","+",2,"PROTON"]
["1.2.1.47-RXN","1.2.1.47","(\"Aldh9a1\")","(\"&gamma;-trimethylaminobutyraldehyde dehydrogenase\")","4-TRIMETHYLAMMONIOBUTANAL","+","NAD","+","WATER","-->","GAMMA-BUTYROBETAINE","+","NADH","+",2,"PROTON"]
["LONG-CHAIN-ALDEHYDE-DEHYDROGENASE-RXN","1.2.1.48",null,"(\"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","a long-chain aldehyde","+","NAD","+","WATER","<=>","a long chain carboxylate","+","NADH","+",2,"PROTON"]
["RXN-8639","1.2.1.49",null,"(\"2-oxoaldehyde dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\" \"NADP-dependent dehydrogenase\")","METHYL-GLYOXAL","+","NADP","+","WATER","-->","PYRUVATE","+","NADPH","+",2,"PROTON"]
["2-OXOALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.49",null,null,"2-OXOALDEHYDE","+","NADP","+","WATER","<=>","a 2-oxo carboxylate","+","NADPH","+","PROTON"]
["RXN-5445","1.2.1.5",null,null,"3-INDOLEGLYOXAL","+","an oxidized electron acceptor","+","WATER","-->","INDOLE-3-GLYOXYLATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-5442","1.2.1.5",null,null,"3-INDOLYLGLYCOLALDEHYDE","+","an oxidized electron acceptor","+","WATER","-->","INDOLE-3-GLYCOLATE","+","a reduced electron acceptor","+","PROTON"]
["ALDEHYDE-DEHYDROGENASE-NADORNOP%2b-RXN","1.2.1.5",null,null,"an aldehyde","+","NAD(P)+","+","WATER","<=>","a carboxylate","+","NAD(P)H","+",2,"PROTON"]
["RXN-6002","1.2.1.5",null,null,"CPD-5682","+","NAD(P)+","+","WATER","-->","MAL","+","NAD(P)H","+",2,"PROTON"]
["RXN-5581","1.2.1.5",null,null,"INDOLE_ACETALDEHYDE","+","NAD(P)+","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","NAD(P)H","+",2,"PROTON"]
["LONG-CHAIN-FATTY-ACYL-COA-REDUCTASE-RXN","1.2.1.50",null,null,"a long-chain aldehyde","+","NADP","+","CO-A","<=>","a long-chain acyl-CoA","+","NADPH","+","PROTON"]
["RXN-1021","1.2.1.50",null,null,"a very long-chain aldehyde","+","NADP","+","CO-A","+",3,"PROTON","<--","a very long chain fatty acyl-CoA","+","NADPH"]
["PYRUVATE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.51","(\"PNO\")","(\"pyruvate dehydrogenase (NADP+)\")","PYRUVATE","+","NADP","+","CO-A","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","NADPH"]
["OXOGLUTARATE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.52",null,null,"NADP","+","2-KETOGLUTARATE","+","CO-A","<=>","NADPH","+","CARBON-DIOXIDE","+","SUC-COA"]
["1.2.1.53-RXN","1.2.1.53",null,null,"HYDRPHENYLAC-CPD","+","NAD","+","WATER","<=>","NADH","+","4-HYDROXYPHENYLACETATE","+",2,"PROTON"]
["1.2.1.54-RXN","1.2.1.54","(\"kauB\" \"PP5278\")","(\"guanidinobutyraldehyde dehydrogenase / aminobutyraldehyde dehydrogenase\" \"4-guanidinobutyraldehyde dehydrogenase\" \"4-guanidinobutyraldehyde dehydrogenase / 4-aminobutyraldehyde dehydrogenase\")","NAD","+","CPD-825","+","WATER","-->","NADH","+","CPD-592","+",2,"PROTON"]
["BUTANAL-DEHYDROGENASE-RXN","1.2.1.57","(\"adhE\" \"adhE2\")","(\"aldehyde/alcohol dehydrogenase\" \"alcohol/aldehyde dehydrogenase\")","butanal","+","NAD(P)+","+","CO-A","<->","butanoyl-CoA","+","NAD(P)H","+","PROTON"]
["1.2.1.58-RXN","1.2.1.58",null,null,"PHENYLGLYOXYLATE","+","NAD","+","CO-A","<=>","BENZOYLCOA","+","CARBON-DIOXIDE","+","NADH"]
["GAPDHSYNEC-RXN","1.2.1.59","(\"gap2\")","(\"glyceraldehyde 3-phosphate dehydrogenase 2\")","NAD(P)+","+","GAP","+","Pi","<->","NAD(P)H","+","1,3-bisphospho-D-glycerate","+","PROTON"]
["CHMS-DEHYDROGENASE-RXN","1.2.1.60","(\"hpaE\")","(\"2-hydroxy-5-carboxymethylmuconate semialdehyde dehydrogenase\")","CPD-783","+","NAD","+","WATER","-->","CPD-784","+","NADH","+",2,"PROTON"]
["1.2.1.61-RXN","1.2.1.61","(\"pnpD\")","(\"4-hydroxymuconic-semialdehyde dehydrogenase\")","4-HYDROXYMUCONIC-SEMIALDEHYDE","+","NAD","+","WATER","-->","CPD-294","+","NADH","+",2,"PROTON"]
["SYDDEHYD-RXN","1.2.1.62","(\"tsaD\")","(\"4-carboxybenzaldehyde dehydrogenase / 4-sulfobenzaldehyde dehydrogenase\")","4-SULFOBENZALDEHYDE","+","NAD","+","WATER","<->","CPD-257","+","NADH","+",2,"PROTON"]
["6-OXOHEXANOATE-OXIDATION-RXN","1.2.1.63","(\"chnE\")","(\"6-oxohexanoate dehydrogenase\")","6-OXO-HEXANOATE","+","NADP","+","WATER","-->","ADIPATE","+","NADPH","+",2,"PROTON"]
["HYDROXYBENZALDEHYDE-OXIDATION-NAD-RXN","1.2.1.64",null,"(\"4-hydroxybenzoate dehydrogenase\" \"NAD+-benzaldehyde dehydrogenase\" \"NAD+-benzaldehyde dehydrogenase\" \"<i>p</i>-hydroxybenzaldehyde dehydrogenase\")","4-HYDROXYBENZALDEHYDE","+","NAD","+","WATER","-->","4-hydroxybenzoate","+","NADH","+",2,"PROTON"]
["1.2.1.65-RXN","1.2.1.65","(\"nahF\")","(\"salicylaldehyde dehydrogenase\")","NAD","+","SALICYLALDEHYDE","+","WATER","-->","NADH","+","CPD-110","+",2,"PROTON"]
["1.2.1.67-RXN","1.2.1.67","(\"ligV\")","(\"vanillin dehydrogenase\")","NAD","+","VANILLIN","+","WATER","-->","NADH","+","VANILLATE","+",2,"PROTON"]
["RXN-1241","1.2.1.68","(\"REF1\")","(\"hydroxycinnamaldehyde dehydrogenase\")","NAD(P)+","+","CONIFERYL-ALDEHYDE","+","WATER","-->","FERULIC-ACID","+","NAD(P)H","+",2,"PROTON"]
["RXN-8014","1.2.1.68","(\"REF1\")","(\"hydroxycinnamaldehyde dehydrogenase\")","SINAPALDEHYDE","+","NADP","+","WATER","-->","SINAPATE","+","NADPH","+",2,"PROTON"]
["RXN-11746","1.2.1.69",null,"(\"fluoroacetaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","fluoroacetaldehyde","+","NAD","+","WATER","-->","fluoroacetate","+","NADH","+",2,"PROTON"]
["HYDROXYBENZALDEHYDE-OXIDATION-NADP-RXN","1.2.1.7","(\"mdlD\")","(\"NADP+-benzaldehyde dehydrogenase\" \"NADP+-benzaldehyde dehydrogenase\")","4-HYDROXYBENZALDEHYDE","+","NADP","+","WATER","-->","4-hydroxybenzoate","+","NADPH","+",2,"PROTON"]
["BENZALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.7","(\"mdlD\")","(\"NADP+-benzaldehyde dehydrogenase\")","NADP","+","BENZALDEHYDE","+","WATER","-->","NADPH","+","BENZOATE","+",2,"PROTON"]
["3-OH-BENZALDEHYDE-DEHYDROG-NADP%2b-RXN","1.2.1.7",null,"(\"benzaldehyde dehydrogenase\")","3-OH-BENZALDEHYDE","+","NADP","+","WATER","-->","3-HYDROXYBENZOATE","+","NADPH","+",2,"PROTON"]
["GLUTRNAREDUCT-RXN","1.2.1.70","(\"HEMA2\" \"HEMA1\" \"hemA\")","(\"glutamyl-tRNA reductase\" \"glutamyl-tRNA reductase\" \"glutamyl-tRNA reductase\")","GLUTAMATE-1-SEMIALDEHYDE","+","NADP","+","tRNA<SUP>Glu</SUP>","<->","L-glutamyl-tRNA<SUP>Glu</SUP>","+","NADPH"]
["SUCCGLUALDDEHYD-RXN","1.2.1.71","(\"astD\")","(\"aldehyde dehydrogenase\")","CPD-822","+","NAD","+","WATER","-->","N2-SUCCINYLGLUTAMATE","+","NADH","+",2,"PROTON"]
["ERYTH4PDEHYDROG-RXN","1.2.1.72","(\"epd\")","(\"erythrose 4-phosphate dehydrogenase\")","ERYTHROSE-4P","+","NAD","+","WATER","-->","ERYTHRONATE-4P","+","NADH","+",2,"PROTON"]
["RXN-9592","1.2.1.73","(\"safD\")","(\"sulfoacetaldehyde dehydrogenase\")","SULFOACETALDEHYDE","+","NAD","+","WATER","-->","CPD-10246","+","NADH","+",2,"PROTON"]
["RXN-10624","1.2.1.74",null,"(\"abietadienal dehydrogenase\")","abieta-7,13-diene-18-al","+","NAD","+","WATER","-->","abieta-7,13-diene-18-oate","+","NADH","+",2,"PROTON"]
["RXN-8963","1.2.1.75","(\"mcr\" \"Msed_0709\")","(\"malonyl-coenzyme A reductase / succinyl-CoA reductase\" \"malonyl-CoA reductase\" \"malonyl CoA reductase\")","MALONATE-S-ALD","+","NADP","+","CO-A","<->","MALONYL-COA","+","NADPH","+","PROTON"]
["RXN-8891","1.2.1.76","(\"sucD\" \"Msed_0709\")","(\"malonyl-coenzyme A reductase / succinyl-CoA reductase\" \"succinate semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NADP","+","CO-A","<->","SUC-COA","+","NADPH","+","PROTON"]
["RXN-11053","1.2.1.77","(\"boxD\")","(\"3,4-dehydroadipyl-CoA semialdehyde dehydrogenase\")","CPD-12012","+","NADP","+","WATER","-->","CIS-34-DEHYDROADIPYL-COA","+","NADPH","+",2,"PROTON"]
["RXN-11184","1.2.1.78",null,null,"CPD-1131","+","NAD","+","WATER","<=>","PHTHALATE","+","NADH","+",2,"PROTON"]
["SUCCSEMIALDDEHYDROG-RXN","1.2.1.79","(\"gabD1\" \"gabD\" \"SYNPCC7002_A2771\" \"gabD\")","(\"succinate-semialdehyde dehydrogenase (NADP+)\" \"succinate-semialdehyde dehydrogenase\" \"NADP-dependent succinate semialdehyde dehydrogenase\" \"NADP-dependent succinate-semialdehyde dehydrogenase\" \"NAD(P)+-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate-semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NADP","+","WATER","-->","SUC","+","NADPH","+",2,"PROTON"]
["BADH-RXN","1.2.1.8","(\"betB\" \"gbsA\" \"gbsA\" \"ALDH10A9\" \"BADH\" \"betB\")","(\"betaine aldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\" \"betaine aldehyde / aminoaldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\")","BETAINE_ALDEHYDE","+","NAD","+","WATER","<->","BETAINE","+","NADH","+",2,"PROTON"]
["RXN-11706","1.2.1.80","(\"SYNPCC7942_1594\")","(\"acyl-[acp] reductase\")","a long-chain aldehyde","+","a holo-[acp]","+","NAD(P)+","<=>","a long-chain acyl-[acyl-carrier protein]","+","NAD(P)H","+","PROTON"]
["RXN-11707","1.2.1.80","(\"SYNPCC7942_1594\")","(\"acyl-[acp] reductase\")","CPD-55","+","NAD(P)+","+","a holo-[acp]","<--","octadecanyl-[acp]","+","NAD(P)H","+","PROTON"]
["RXN-11674","1.2.1.81","(\"SauS\")","(\"sulfoacetaldehyde dehydrogenase (acylating)\")","SULFOACETALDEHYDE","+","NADP","+","CO-A","<->","sulfoacetyl-CoA","+","NADPH","+","PROTON"]
["1.2.1.9-RXN","1.2.1.9","(\"GAPN\" \"NP-GAPDH\" \"gapN\")","(\"NADP-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"cytosolic glyceraldehyde 3-phosphate dehydrogenase\" \"cytosolic NADP-dependent glyceraldehyde-3-phosphate dehydrogenase\")","GAP","+","NADP","+","WATER","-->","G3P","+","NADPH","+",2,"PROTON"]
["FORMATE-DEHYDROGENASE-CYTOCHROME-RXN","1.2.2.1",null,null,"a ferricytochrome  <i>b</i><sub>1</sub>","+","FORMATE","<=>","a ferrocytochrome  <i>b</i><sub>1</sub>","+","CARBON-DIOXIDE"]
["1.2.2.3-RXN","1.2.2.3",null,null,"an oxidized cytochrome <i>c</i>-553","+","FORMATE","<=>","a reduced cytochrome <i>c</i>-553","+","CARBON-DIOXIDE"]
["1.2.2.4-RXN","1.2.2.4",null,null,"CARBON-MONOXIDE","+",2,"an oxidized cytochrome <i>b<sub>561</sub></i>","+","WATER","<=>","CARBON-DIOXIDE","+",2,"a reduced cytochrome <i>b<sub>561</sub></i>","+",2,"PROTON"]
["RXN-8094","1.2.3.1","(\"AAO1\" \"AAO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\")","heptanal","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-7619","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8093","1.2.3.1","(\"AAO1\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase\")","GERANIAL","+","OXYGEN-MOLECULE","+","WATER","<=>","geranate","+","HYDROGEN-PEROXIDE","+","PROTON"]
["ALDEHYDE-OXIDASE-RXN","1.2.3.1","(\"AOX1\" \"AO1\" \"AO2\" \"AO3\" \"AO1\" \"AO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\")","an aldehyde","+","OXYGEN-MOLECULE","+","WATER","-->","a carboxylate","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN66-62","1.2.3.1","(\"AOX1\")","(\"aldehyde oxidase\")","CPD-3186","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-2742","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8092","1.2.3.1",null,"(\"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\")","ACETALD","+","OXYGEN-MOLECULE","+","WATER","<=>","ACET","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.2.3.13-RXN","1.2.3.13",null,"(\"<i>p</i>-hydroxyphenylpyruvate oxidase\")","P-HYDROXY-PHENYLPYRUVATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","4-HYDROXYPHENYLACETATE","+","CARBON-DIOXIDE","+","WATER"]
["1.2.3.14-RXN","1.2.3.14","(\"AAO3\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","CPD-692","+","WATER","+","OXYGEN-MOLECULE","-->","2-<i>cis</i>-abscisate","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.2.3.3-RXN","1.2.3.3",null,null,"PYRUVATE","+","Pi","+","OXYGEN-MOLECULE","+","PROTON","<=>","ACETYL-P","+","CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE"]
["OXALATE-OXIDASE-RXN","1.2.3.4","(\"oxo1\")","(\"oxalate oxidase\")","OXALATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->",2,"CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE"]
["GLYOXYLATE-OXIDASE-RXN","1.2.3.5",null,null,"GLYOX","+","OXYGEN-MOLECULE","+","WATER","<=>","HYDROGEN-PEROXIDE","+","OXALATE","+","PROTON"]
["PYRUVATE-OXIDASE-COA-ACETYLATING-RXN","1.2.3.6",null,null,"PYRUVATE","+","CO-A","+","OXYGEN-MOLECULE","+","PROTON","<=>","CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE","+","ACETYL-COA"]
["INDOLE-3-ACETALDEHYDE-OXIDASE-RXN","1.2.3.7","(\"AAO1\" \"AAO3\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\" \"indole-3-acetaldehyde oxidase / indolepyruvate decarboxylase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\")","INDOLE_ACETALDEHYDE","+","OXYGEN-MOLECULE","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","HYDROGEN-PEROXIDE","+","PROTON"]
["PYRIDOXAL-OXIDASE-RXN","1.2.3.8",null,null,"PYRIDOXAL","+","OXYGEN-MOLECULE","+","WATER","<=>","HYDROGEN-PEROXIDE","+","CPD-1112","+","PROTON"]
["RXN-8091","1.2.3.9","(\"AAO1\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase\")","CPD-7616","+","OXYGEN-MOLECULE","+","WATER","<=>","3-4-DIHYDROXYBENZOATE","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8088","1.2.3.9","(\"AAO3\" \"AAO1\" \"AAO2\" \"AAO4\")","(\"benzaldehyde dehydrogenase / benzaldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","BENZALDEHYDE","+","OXYGEN-MOLECULE","+","WATER","-->","BENZOATE","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8089","1.2.3.9","(\"AAO3\" \"AAO1\" \"AAO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","CINNAMALDEHYDE","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-674","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8090","1.2.3.9","(\"AAO3\" \"AAO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","CPD-7614","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-7615","+","HYDROGEN-PEROXIDE","+","PROTON"]
["ARYL-ALDEHYDE-OXIDASE-RXN","1.2.3.9",null,null,"an aryl aldehyde","+","OXYGEN-MOLECULE","+","WATER","<=>","an aromatic carboxylate","+","HYDROGEN-PEROXIDE"]
["RXN0-1134","1.2.4.1","(\"pdhA\" \"pdhB\" \"Synpcc7942_1944\" \"PDHB\" \"PDHA1\" \"aceE\")","(\"pyruvate dehydrogenase\" \"pyruvate dehydrogenase E1 component (somatic)\" \"pyruvate dehydrogenase\" \"pyruvate dehydrogenase\")","PYRUVATE","+","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+","PROTON","<->","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-acetyldihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["RXN-12508","1.2.4.1",null,null,"2-(&alpha;-hydroxyethyl)thiamine diphosphate","+","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","-->","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-acetyldihydrolipoyl)lysine","+","thiamin diphosphate"]
["RXN-12583","1.2.4.1",null,null,"PYRUVATE","+","thiamin diphosphate","+","PROTON","-->","2-(&alpha;-hydroxyethyl)thiamine diphosphate","+","CARBON-DIOXIDE"]
["2OXOGLUTDECARB-RXN","1.2.4.2","(\"OGDH\" \"sucA\")","(\"2-oxoglutarate decarboxylase, thiamine-requiring\" \"2-oxoglutarate dehydrogenase complex E1 dimer\")","2-KETOGLUTARATE","+","a [2-oxoglutarate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+",2,"PROTON","-->","a [2-oxoglutarate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-succinyldihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["1.2.4.4-RXN","1.2.4.4","(\"bfmBAA\" \"bfmBAB\" \"BCKDHA\" \"BCKDHB\")","(\"branched-chain &alpha;-keto acid dehydrogenase E1 component\" \"2-keto-isovalerate dehydrogenase component\")","an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+","2-KETO-ISOVALERATE","<->","an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-[2-methylpropanoyl]dihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["METHYLVALERATE-RXN","1.2.4.4",null,null,"2-KETO-3-METHYL-VALERATE","+","an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","-->","[lipoamide acyltransferase] <i>N<sup>6</sup></i>-(<i>S</i>-[2-methylbutanoyl]dihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["KETOISOCAPROATE-RXN","1.2.4.4",null,null,"an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+","2K-4CH3-PENTANOATE","-->","a [lipoamide acyltransferase] <i>N<sup>6</sup></i>-(<i>S</i>-[3-methylbutanoyl]dihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["RXN-11496","1.2.5.1","(\"poxB\")","(\"acetoin synthesis / pyruvate oxidase\")","PYRUVATE","+","a ubiquinone","+","WATER","-->","CARBON-DIOXIDE","+","a ubiquinol","+","ACET"]
["PYRUFLAVREDUCT-RXN","1.2.7.1","(\"pfoA\" \"porA\" \"porB\" \"porC\" \"porD\" \"porA\" \"porB\" \"porD\" \"porG\" \"porA\" \"porB\" \"porG\" \"porD\" \"porE\" \"porA\" \"porB\" \"porC\" \"porD\" \"pfoA\" \"porA\" \"porB\" \"porC\" \"porD\")","(\"pyruvate:ferredoxin oxidoreductase\" \"pyruvate synthase\" \"pyruvate synthase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate-ferredoxin oxidoreductase\" \"pyruvate synthase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate ferredoxin oxidoreductase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate-ferredoxin oxidoreductase\")","PYRUVATE","+","an oxidized ferredoxin","+","CO-A","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","a reduced ferredoxin","+","PROTON"]
["RXN-12077","1.2.7.10","(\"YP_430440\" \"YP_430440\" \"YP_430441\")","(\"oxalate oxidoreductase\")","OXALATE","+","an oxidized ferredoxin","-->",2,"CARBON-DIOXIDE","+","a reduced ferredoxin"]
["2-OXOBUTYRATE-SYNTHASE-RXN","1.2.7.2","(\"ST2300\")","(\"2-oxoacid:ferredoxin oxidoreductase\" \"&alpha;-ketobutyrate synthase\")","an oxidized ferredoxin","+","2-OXOBUTANOATE","+","CO-A","<->","a reduced ferredoxin","+","CARBON-DIOXIDE","+","PROPIONYL-COA"]
["2-OXOGLUTARATE-SYNTHASE-RXN","1.2.7.3","(\"oorD\" \"oorA\" \"oorB\" \"oorC\" \"korA\" \"korB\" \"korD\" \"korG\" \"korB\" \"korA\" \"korB\" \"korA\")","(\"2-oxoglutarate:ferredoxin oxidoreductase\" \"2-oxoglutarate synthase\" \"2-oxoglutarate synthase\" \"2-oxoglutarate synthase\" \"2-oxoglutarate synthase\")","2-KETOGLUTARATE","+",2,"an oxidized ferredoxin","+","CO-A","<->","SUC-COA","+","CARBON-DIOXIDE","+",2,"a reduced ferredoxin"]
["1.2.7.4-RXN","1.2.7.4","(\"acsB\" \"acsA\" \"cdhA1\" \"cdhB1\")","(\"&alpha;<sub>2</sub>&epsilon;<sub>2</sub> component of acetyl-CoA decarbonylase/synthase\" \"carbon monoxide dehydrogenase / acetyl-CoA synthase\")","CARBON-MONOXIDE","+","an oxidized ferredoxin","+","WATER","<->","CARBON-DIOXIDE","+","a reduced ferredoxin","+","PROTON"]
["1.2.7.5-RXN","1.2.7.5","(\"yagT\" \"yagS\" \"yagR\")","(\"aldehyde ferredoxin oxidoreductase\")","an aldehyde","+",2,"an oxidized ferredoxin","+","WATER","<=>","a carboxylate","+",2,"a reduced ferredoxin","+",3,"PROTON"]
["1.2.7.6-RXN","1.2.7.6","(\"gor\")","(\"glyceraldehyde-3-phosphate ferredoxin oxidoreductase\")","GAP","+",2,"an oxidized ferredoxin","+","WATER","<->","G3P","+",2,"a reduced ferredoxin","+",2,"PROTON"]
["1.2.7.7-RXN","1.2.7.7",null,null,"2-KETO-ISOVALERATE","+","an oxidized ferredoxin","+","CO-A","<=>","ISOBUTYRYL-COA","+","CARBON-DIOXIDE","+","a reduced ferredoxin"]
["1.2.7.8-RXN","1.2.7.8",null,null,"INDOLE_PYRUVATE","+","an oxidized ferredoxin","+","CO-A","<=>","<i>S</i>-2-(indol-3-yl)acetyl-CoA","+","CARBON-DIOXIDE","+","a reduced ferredoxin"]
["RXN-12225","1.2.99.-","(\"ald\")","(\"4,4'-diapolycopenedial dehydrogenase\")","4,4'-diapolycopenedial","+",2,"an oxidized electron acceptor","+",2,"WATER","-->","4,4'-diapolycopenedioate","+",2,"a reduced electron acceptor","+",2,"PROTON"]
["RXN-12907","1.2.99.-","(\"cooF\" \"cooS\" \"cooM\" \"cooK\" \"cooL\" \"cooX\" \"cooU\" \"cooH\")","(\"carbon monoxide dehydrogenase complex\")","CARBON-MONOXIDE","+","WATER","<=>","CARBON-DIOXIDE","+","HYDROGEN-MOLECULE"]
["PYFLAVOXRE-RXN","1.2.99.-","(\"nifJ\")","(\"pyruvate flavodoxin oxidoreductase\")","PYRUVATE","+","an oxidized flavodoxin","+","CO-A","+","PROTON","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","a reduced flavodoxin"]
["CARBON-MONOXIDE-DEHYDROGENASE-RXN","1.2.99.2","(\"cooS\" \"cooF\")","(\"carbon monoxide dehydrogenase\")","CARBON-MONOXIDE","+","an oxidized electron acceptor","+","WATER","-->","CARBON-DIOXIDE","+","a reduced electron acceptor"]
["1.2.99.3-RXN","1.2.99.3",null,null,"an aldehyde","+","an oxidized electron acceptor","+","WATER","<=>","a carboxylate","+","a reduced electron acceptor","+","PROTON"]
["RXN-8470","1.2.99.3",null,null,"CPD-8660","+","an oxidized electron acceptor","+",2,"WATER","-->","CPD-8662","+","a reduced electron acceptor","+",4,"PROTON"]
["RXN-11453","1.2.99.4","(\"mdo\")","(\"NDMA-dependent methanol dehydrogenase\")",2,"FORMALDEHYDE","+","WATER","<=>","METOH","+","FORMATE","+","PROTON"]
["FORMYLMETHANOFURAN-DEHYDROGENASE-RXN","1.2.99.5","(\"fmdA\" \"fmdB\" \"fmdC\" \"fmdD\" \"fmdE\" \"fmdF\" \"fwdA\" \"fmdB\" \"fmdC\" \"fwdB\" \"fwdC\" \"fwdD\")","(\"formylmethanofuran dehydrogenase, tungsten enzyme\" \"formylmethanofuran dehydrogenase, molybdenum enzyme\" \"formylmethanofuran dehydrogenase\")","an oxidized electron acceptor","+","formyl-methanofuran","+","WATER","<->","CARBON-DIOXIDE","+","a reduced electron acceptor","+","methanofuran","+",4,"PROTON"]
["CARBOXYLATE-REDUCTASE-RXN","1.2.99.6",null,null,"an aldehyde","+","an oxidized electron acceptor","+","WATER","<=>","a carboxylate","+","a reduced electron acceptor","+","PROTON"]
["1.2.99.7-RXN","1.2.99.7",null,null,"an aldehyde<SUB>[periplasmic space]</SUB>","+","an oxidized electron acceptor<SUB>[periplasmic space]</SUB>","+","H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>","<=>","a carboxylate<SUB>[periplasmic space]</SUB>","+","a reduced electron acceptor<SUB>[periplasmic space]</SUB>","+","H+<SUB>[periplasmic space]</SUB>"]
["1.20.1.1-RXN","1.20.1.1","(\"ptxD\")","(\"phosphonate dehydrogenase\")","PHOSPHONATE","+","NAD","+","WATER","-->","Pi","+","NADH","+","PROTON"]
["RXN-12586","1.20.2.1",null,null,"CPD-763","+",2,"an oxidized cytochrome <i>c</i>","+","WATER","<=>","ARSENATE","+",2,"a reduced cytochrome <i>c</i>","+",2,"PROTON"]
["RXN-982","1.20.4.1","(\"GSTO1\" \"arsC\" \"ACR2p\" \"arsC\")","(\"arsenate reductase\" \"cytoplasmic arsenate reductase\" \"cytoplasmic arsenate reductase\" \"glutathione transferase, &Omega; class\")","ARSENATE","+","a reduced glutaredoxin","<->","CPD-763","+","an oxidized glutaredoxin","+","WATER"]
["1.20.4.2-RXN","1.20.4.2","(\"GSTO1\")","(\"glutathione transferase, &Omega; class\")",2,"GLUTATHIONE","+","METHYLARSONATE","-->","OXIDIZED-GLUTATHIONE","+","METHYLARSONITE"]
["RXN-11189","1.20.4.3","(\"mrx1\")","(\"mycoredoxin 1\")","CPD-12152","+","a mycoredoxin","-->","a mycothiol-mycoredoxin mixed disulfide","+","CPD-763"]
["1.20.98.1-RXN","1.20.9.1",null,null,"CPD-763","+",2,"an oxidized azurin","+","WATER","<=>","ARSENATE","+",2,"a reduced azurin","+",2,"PROTON"]
["1.20.99.1-RXN","1.20.99.1","(\"arrA\" \"arrB\" \"arrA\" \"arrB\" \"arrA\" \"arrB\" \"asoA\" \"asoB\")","(\"arsenite oxidase\" \"arsenite oxidase\" \"respiratory arsenate reductase\" \"respiratory arsenate reductase\" \"respiratory arsenate reductase\")","CPD-763","+","an oxidized electron acceptor","+","WATER","<->","ARSENATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-10888","1.21.3.-","(\"BBE\")","(\"tetrahydroprotoberberine synthase\")","S-SCOULERINE","+","FAD","-->","CPD-11852","+","FADH2","+","PROTON"]
["1.21.3.1-RXN","1.21.3.1","(\"PCBC\" \"pcbC\")","(\"isopenicillin N synthase\" \"isopenicillin N synthase\")","N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY","+","OXYGEN-MOLECULE","-->","ISOPENICILLIN-N","+",2,"WATER"]
["COLUMBAMINE-OXIDASE-RXN","1.21.3.2",null,null,2,"COLUMBAMINE","+","OXYGEN-MOLECULE","<=>",2,"BERBERINE","+",2,"WATER"]
["RETICULINE-OXIDASE-RXN","1.21.3.3","(\"BBE\" \"BBE\")","(\"berberine bridge enzyme\" \"tetrahydroprotoberberine synthase\" \"berberine bridge enzyme\")","S-RETICULINE","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","S-SCOULERINE","+","PROTON"]
["1.10.3.7-RXN","1.21.3.4",null,null,2,"SULOCHRIN","+","OXYGEN-MOLECULE","<=>",2,"CPD-1901","+",2,"WATER"]
["1.10.3.8-RXN","1.21.3.5",null,null,2,"SULOCHRIN","+","OXYGEN-MOLECULE","<=>",2,"CPD-1907","+",2,"WATER"]
["RXN-3102","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")",2,"2',3,4,4',6'-pentahydroxychalcone","+","OXYGEN-MOLECULE","-->",2,"CPD-2982","+",2,"WATER","+",2,"PROTON"]
["RXN-3103","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","2',3,4,4',6'-pentahydroxychalcone","+","OXYGEN-MOLECULE","-->","CPD-3001","+","WATER","+","PROTON"]
["RXN-3082","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","APIGENIN","+","OXYGEN-MOLECULE","-->","CPD-2982","+","WATER","+","PROTON"]
["RXN-6242","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","BUTEIN","+","OXYGEN-MOLECULE","-->","CPD-2982","+","WATER","+","PROTON"]
["RXN-8008","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","BUTEIN","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-7389","+",2,"WATER"]
["RXN-8454","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","CPD-8632","+","OXYGEN-MOLECULE","-->","CPD-8634","+","WATER","+","PROTON"]
["RXN-8456","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","CPD-8633","+","OXYGEN-MOLECULE","-->","CPD-8635","+","WATER","+","PROTON"]
["1.21.4.1-RXN","1.21.4.1","(\"prdB\" \"prdA\" \"prdA\")","(\"D-proline reductase\")","5-AMINOPENTANOATE","+","LIPOIC-ACID","<->","CPD-296","+","D-PROLINE"]
["PRDABST-RXN","1.21.4.1","(\"prdB\" \"prdA\" \"prdA\")","(\"D-proline reductase\")","D-PROLINE","+","NADH","+","PROTON","<->","5-AMINOPENTANOATE","+","NAD"]
["RXN-7566","1.21.4.2","(\"grdA\" \"grdC\" \"grdB\")","(\"glycine reductase\")","ACETYL-P","+","AMMONIA","+","an oxidized thioredoxin","<--","GLY","+","Pi","+","a reduced thioredoxin"]
["1.21.4.3-RXN","1.21.4.3",null,null,"ACETYL-P","+","METHYLAMINE","+","an oxidized thioredoxin","+","WATER","<=>","SARCOSINE","+","Pi","+","a reduced thioredoxin"]
["1.21.4.4-RXN","1.21.4.4",null,null,"ACETYL-P","+","TRIMETHYLAMINE","+","an oxidized thioredoxin","+","WATER","<=>","BETAINE","+","Pi","+","a reduced thioredoxin"]
["BETA-CYCLOPIAZONATE-DEHYDROGENASE-RXN","1.21.99.1",null,null,"an oxidized electron acceptor","+","BETA-CYCLOPIAZONATE","<=>","a reduced electron acceptor","+","ALPHA-CYCLOPIAZONATE"]
["RXN-11331","1.22.1.1",null,null,"CPD-12288","+","NADP","+","CPD-387","<=>","DIIODO-L-TYROSINE","+","NADPH","+","PROTON"]
["RXN-11330","1.22.1.1",null,null,"TYR","+","NADP","+","CPD-387","<=>","CPD-12288","+","NADPH"]
["RXN-708","1.3.-.-","(\"DWF1\")","(\"&Delta;<sup>5</sup>-sterol-&Delta;<sup>24</sup>- reductase\")","CPD-4141","+","NADPH","+","PROTON","-->","CPD-707","+","NADP"]
["RXN-7868","1.3.-.-",null,"(\"CBCA synthase\")","CPD-7175","<=>","CPD-7171","+",2,"PROTON"]
["RXN-7855","1.3.-.-",null,"(\"CBDA synthase\")","CPD-7166","-->","CPD-7170","+",2,"PROTON"]
["RXN-7866","1.3.-.-",null,"(\"CBDA synthase\")","CPD-7175","<=>","CPD-7170","+",2,"PROTON"]
["RXN-8250","1.3.-.-",null,null,"COUMARIN","+","NADPH","+","PROTON","-->","DIHYDROCOUMARIN","+","NADP"]
["RXN-8353","1.3.-.-",null,null,"CPD-4141","+",2,"PROTON","-->","CPD-8134"]
["RXN-11640","1.3.-.-",null,null,"DAIDZEIN","-->","dihydrodaidzein"]
["RXN-9726","1.3.1.-","(\"5&beta;-POR\" \"VEP1\")","(\"enone reductase\" \"progesterone 5&beta;- reductase\")","PROGESTERONE","+","NADPH","+","PROTON","-->","CPD-5962","+","NADP"]
["RXN-12292","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","(<i>cis</i>)-crotonaldehyde","+","NADPH","+","PROTON","-->","butanal","+","NADP"]
["RXN-12296","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","<i>trans</i>-4-hexen-3-one","+","NADPH","+","PROTON","-->","hexan-3-one","+","NADP"]
["RXN-12295","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","1-penten-3-one","+","NADPH","+","PROTON","-->","1-pentan-3-one","+","NADP"]
["RXN-12281","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","ACROLEIN","+","NADPH","+","PROTON","-->","CPD-665","+","NADP"]
["RXN-12293","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","but-1-en-3-one","+","NADPH","+","PROTON","-->","butan-2-one","+","NADP"]
["RXN-9873","1.3.1.-","(\"benD\")","(\"1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate dehydrogenase\")","CPD-10618","+","NAD","-->","CPD-9151","+","CARBON-DIOXIDE","+","NADH"]
["RXN-9874","1.3.1.-","(\"benD\")","(\"1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate dehydrogenase\")","CPD-10619","+","NAD","-->","CPD-9152","+","CARBON-DIOXIDE","+","NADH"]
["RXN-7659","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7002","+","NADPH","+","PROTON","-->","CPD-7003","+","NADP"]
["RXN-7660","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7003","+","NADPH","+","PROTON","-->","PHYTYL-PYROPHOSPHATE","+","NADP"]
["RXN-7665","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7004","+","NADPH","+","PROTON","-->","CPD-7006","+","NADP"]
["RXN-7664","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7005","+","NADPH","+","PROTON","-->","CPD-7004","+","NADP"]
["RXN-7666","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7006","+","NADPH","+","PROTON","-->","CHLOROPHYLL-A","+","NADP"]
["RXN-7658","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","GERANYLGERANYL-PP","+","NADPH","+","PROTON","-->","CPD-7002","+","NADP"]
["RXN-4243","1.3.1.-","(\"CYP710A2\" \"CYP710A1\")","(\"C-22 sterol desaturase\" \"C-22 sterol desaturase\")","CPD-4143","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4162","+","NADP","+",2,"WATER"]
["RXN-8352","1.3.1.-","(\"CYP710A2\")","(\"C-22 sterol desaturase\")","CPD-8134","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4161","+","NADP","+",2,"WATER"]
["RXN-4229","1.3.1.-","(\"DET2\")","(\"3-oxo-5&alpha;-steroid 4-dehydrogenase\")","CPD-3946","+","NADP","<--","CPD-3945","+","NADPH","+","PROTON"]
["RXN-711","1.3.1.-","(\"DET2\")","(\"3-oxo-5&alpha;-steroid 4-dehydrogenase\")","CPD-709","+","NADP","<--","CPD-698","+","NADPH","+","PROTON"]
["RXN-11878","1.3.1.-","(\"FK\")","(\"&Delta;<sup>8,14</sup>sterol &Delta;14-sterol reductase\")","4&alpha;-methyl-5&alpha;-cholesta-8,14,24-trien-3&beta;-ol","+",3,"NADPH","<=>","4&alpha;-methyl-zymosterol","+",3,"NADP","+","PROTON"]
["RXN-8678","1.3.1.-","(\"PLR-Fi1\")","(\"(+)-pinoresinol/(+)-lariciresinol reductase\")","CPD-8905","+","NADPH","+","PROTON","-->","CPD-8907","+","NADP"]
["RXN-12267","1.3.1.-","(\"VEP1\")","(\"enone reductase\")","an enone","+","NADPH","+","PROTON","<=>","a ketone","+","NADP"]
["RXN-8459","1.3.1.-",null,"(\"benzalacetone reductase\")","CPD-8636","+","NADPH","+","PROTON","-->","CPD-8647","+","NADP"]
["RXN0-6565","1.3.1.1","(\"preT\" \"preA\")","(\"NAD-dependent dihydropyrimidine dehydrogenase\")","DIHYDRO-THYMINE","+","NAD","<->","THYMINE","+","NADH","+","PROTON"]
["RXN-11482","1.3.1.10","(\"fabI\")","(\"enoyl-[acyl-carrier-protein] reductase\")","an enoylpimelyl-[acp] methyl ester","+","NADPH","+","PROTON","-->","a pimelyl-[acp] methyl ester","+","NADP"]
["RXN1G-915","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta11,29-C48:3-[acp]","+","NADH","-->","a cis,cis-delta11,29-C48:2-[acp]","+","NAD"]
["RXN1G-337","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta13,25-C44:3-[acp]","+","NADH","-->","a cis,cis-delta13,25-C44:2-[acp]","+","NAD"]
["RXN1G-276","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta17,35-C54:3-[acp]","+","NADH","-->","a cis,cis-delta17,35-C54:2-[acp]","+","NAD"]
["RXN1G-248","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta5,23-C42:3-[acp]","+","NADH","-->","a cis,cis-delta5,23-C42:2-[acp]","+","NAD"]
["RXN1G-299","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis-delta13-C32:2-[acp]","+","NADH","-->","a cis-delta13-C32:1-[acp]","+","NAD"]
["RXN1G-396","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis-delta15-C34:2-[acp]","+","NADH","-->","a cis-delta15-C34:1-[acp]","+","NAD"]
["RXN1G-285","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis-delta9-C28:2-[acp]","+","NADH","-->","a cis-delta9-C28:1-[acp]","+","NAD"]
["OROTATE-REDUCTASE-NADH-RXN","1.3.1.14","(\"pyrDB\" \"pyrK\")","(\"dihydroorotate dehydrogenase, type 1B\")","DI-H-OROTATE","+","NAD","<=>","OROTATE","+","NADH","+","PROTON"]
["1.3.1.19-RXN","1.3.1.19","(\"bedD\")","(\"<i>cis</i>-benzene glycol dehydrogenase\" \"<i>cis</i>-benzene glycol dehydrogenase\")","NAD","+","CPD-288","-->","NADH","+","CATECHOL","+","PROTON"]
["TOLUENE-DIOL-DEHYDROGENASE-RXN","1.3.1.19","(\"todD\")","(\"<i>cis</i>-toluene dihydrodiol dehydrogenase\")","NAD","+","TOLUENECISDHDIOL","-->","NADH","+","CPD-111","+","PROTON"]
["RXN66-27","1.3.1.21","(\"DWF5\" \"DHCR7\")","(\"&Delta; 7-sterol reductase\" \"sterol &Delta;<sup>7</sup> reductase\")","DESMOSTEROL-CPD","+","NADP","<--","CPD-8646","+","NADPH","+","PROTON"]
["BILIVERDIN-REDUCTASE-RXN","1.3.1.24","(\"BLVRA\")","(\"biliverdin reductase A\")","NAD(P)+","+","BILIRUBIN","<--","BILIVERDINE","+","NAD(P)H","+","PROTON"]
["1.3.1.29-RXN","1.3.1.29","(\"nahB\")","(\"<i>cis</i>-1,2-dihydro-1,2-dihydroxynaphthalene-1, 2-dehydrogenase\")","CIS-12-DIHYDRONAPHTHALENE-12-DIOL","+","NAD","-->","naphthalene-1,2-diol","+","NADH","+","PROTON"]
["RXN-9840","1.3.1.3","(\"Akr1d1\")","(\"&Delta;<sup>4</sup>-3-oxosteroid 5&beta;-reductase\")","CPD-1087","+","NADPH","+","PROTON","-->","CPD-10548","+","NADP"]
["2-ENOATE-REDUCTASE-RXN","1.3.1.31",null,null,"NAD","+","n-butanoate","<=>","NADH","+","CROTONATE","+","PROTON"]
["RXN-7835","1.3.1.34",null,"(\"2,4-dienoyl-CoA reductase\")","a 2<i>-trans</i>-4-<i>cis</i>-dienoyl-CoA","+","NADPH","-->","a <i>trans</i>-3-enoyl-CoA","+","NADP","+","PROTON"]
["CIS-2-ENOYL-COA-REDUCTASE-NADPH-RXN","1.3.1.37",null,null,"an acyl-CoA","+","NADP","<=>","NADPH","+","a <i>cis</i>-2,3-dehydroacyl-CoA"]
["RXN-7711","1.3.1.38","(\"CER10\")","(\"enoyl-CoA reductase\")","a long-chain 2,3,4-saturated fatty acyl CoA","+","NADP","<--","a long-chain <i>trans</i>-2,3-dehydroacyl-CoA","+","NADPH","+","PROTON"]
["RXN-9534","1.3.1.39","(\"FASN\")","(\"fatty acid synthase\")","a dodecanoyl-[acp]","+","NADP","<--","a <i>trans</i> dodec-2-enoyl-[acp]","+","NADPH","+","PROTON"]
["1.3.1.39-RXN","1.3.1.39",null,null,"an acyl-[acp]","+","NADP","<=>","a <i>trans</i>-&Delta;<sup>2</sup>-enoyl-acyl-[acp]","+","NADPH","+","PROTON"]
["CYCLOHEXADIENYL-DEHYDROGENASE-RXN","1.3.1.43",null,"(\"arogenate dehydrogenase\")","CPD-659","+","NAD","-->","TYR","+","CARBON-DIOXIDE","+","NADH"]
["TRANS-2-ENOYL-COA-REDUCTASE-NAD%2b-RXN","1.3.1.44","(\"TER\")","(\"mitochondrial <i>trans</i>-2-enoyl-CoA reductase\")","an acyl-CoA","+","NAD","<->","a <i>trans</i>-2-enoyl-CoA","+","NADH","+","PROTON"]
["BIOCHANIN-A-REDUCTASE-RXN","1.3.1.46",null,null,"NADP","+","DIHYDROBIOCHANIN-A","<=>","NADPH","+","BIOCHANIN-A","+",2,"PROTON"]
["RXN-4502","1.3.1.51",null,"(\"2'-hydroxydaidzein reductase / 2-hydroxydaidzein reductase\")","2-HYDROXY-23-DIHYDRODAIDZEIN","+","NADP","<--","2-HYDROXYDAIDZEIN","+","NADPH","+","PROTON"]
["R5-RXN","1.3.1.57",null,"(\"phloroglucinol reductase\")","CPD-17","+","NADP","<->","CPD-16","+","NADPH","+","PROTON"]
["RXN-665","1.3.1.58","(\"cmtB\")","(\"2,3-dihydroxy-2,3-dihydro-<I>p</I>-cumate dehydrogenase\")","CPD-1005","+","NAD","<->","CPD-1006","+","NADH","+","PROTON"]
["1.3.1.64-RXN","1.3.1.64",null,null,"phthalate 4,5-<i>cis</i>-dihydrodiol","+","NAD","<=>","CPD-636","+","NADH","+","PROTON"]
["1.3.1.68-RXN","1.3.1.68",null,null,"NAD","+","12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN","<=>","CARBON-DIOXIDE","+","NADH","+","CPD-111"]
["RXN66-14","1.3.1.70","(\"LBR\")","(\"lamin B receptor\")","CPD-8609","+","NADPH","+","PROTON","-->","CPD-8610","+","NADP"]
["1.3.1.70-RXN","1.3.1.70",null,null,"44-DIMETHYL-824-CHOLESTADIENOL","+","NADP","<=>","44-DIMETHYL-CHOLESTA-812-24-TRIENOL","+","NADPH","+","PROTON"]
["1.3.1.72-RXN","1.3.1.72",null,null,"CPD-4186","+","NADP","<=>","NADPH","+","5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL","+","PROTON"]
["DIMETHUROPORDEHYDROG-RXN","1.3.1.76","(\"cysG\" \"cysG\")","(\"uroporphyrin III C-methyltransferase [multifunctional]\" \"uroporphyrinogen-III (<i>C</i><sup>7</sup>)-methyltransferase [multifunctional]\")","DIHYDROSIROHYDROCHLORIN","+","NAD","<->","SIROHYDROCHLORIN","+","NADH","+",2,"PROTON"]
["ACYL-COA-DEHYDROGENASE-NADP%2b-RXN","1.3.1.8",null,null,"an acyl-CoA","+","NADP","<=>","NADPH","+","a 2,3-dehydroacyl-CoA"]
["RXN-7741","1.3.1.80","(\"RCCR\")","(\"red chlorophyll catabolite reductase\")","CPD-7064","+","NADP","+","PROTON","<--","CPD-7063","+","NADPH"]
["RXN-9087","1.3.1.84","(\"pcs\" \"acr\")","(\"acryloyl-CoA reductase (NADPH)\" \"propionyl-CoA synthase\")","PROPIONYL-COA","+","NADP","<--","ACRYLYL-COA","+","NADPH","+","PROTON"]
["PHENPRODIOLDEHYDROG-RXN","1.3.1.87","(\"hcaB\")","(\"2,3-dihydroxy-2,3-dihydrophenylpropionate dehydrogenase\")","3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate","+","NAD","-->","2-3-DIHYDROXYPHENYL-PROPIONATE","+","NADH","+","PROTON"]
["RXN-9663","1.3.1.9","(\"enrA1\" \"fas\" \"fabI\")","(\"enoyl-[acp] reductase\" \"enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic\" \"enoyl-[acyl-carrier-protein] reductase\")","a palmitoyl-[acp]","+","NAD","<--","a <i>trans</i> hexadecenoyl-[acp]","+","NADH","+","PROTON"]
["RXN-9657","1.3.1.9","(\"enrA1\" \"fas\" \"fabI\")","(\"enoyl-[acyl-carrier-protein] reductase\" \"enoyl-[acp] reductase\" \"enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic\")","a crotonyl-[acp]","+","NADH","+","PROTON","-->","a butyryl-[acp]","+","NAD"]
["RXN-9659","1.3.1.9","(\"enrA1\" \"fas\" \"fabI\")","(\"enoyl-[acyl-carrier-protein] reductase\" \"enoyl-[acp] reductase\" \"enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic\")","an octanoyl-[acp]","+","NAD","<--","a <i>trans</i> oct-2-enoyl-[acp]","+","NADH","+","PROTON"]
["RXN-12456","1.3.1.91","(\"DUS2\")","(\"tRNA-dihydrouridine<sup>20</sup> synthase [NAD(P)+]\")","5,6-dihydrouracil<sup>20</sup> in tRNA","+","NAD(P)+","<--","uracil<sup>20</sup> in tRNA","+","NAD(P)H","+","PROTON"]
["RXN-4209","1.3.3.-","(\"DWF7\")","(\"&Delta;<sup>7</sup>-sterol-C5-desaturase\")","CPD-4125","-->","CPD-4126","+",2,"PROTON"]
["RXN-706","1.3.3.-","(\"DWF7\")","(\"&Delta;<sup>7</sup>-sterol-C5-desaturase\")","EPISTEROL","-->","CPD-700","+",2,"PROTON"]
["1.3.3.12-RXN","1.3.3.12",null,null,"CPD-330","+","OXYGEN-MOLECULE","<=>","ASCORBATE","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-10706","1.3.3.6","(\"ACX1A\" \"AT4G16760\")","(\"OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase / acyl-CoA oxidase\" \"OPC4 acyl-CoA oxidase / OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase\")","CPD-11521","+","OXYGEN-MOLECULE","-->","CPD-11522","+","HYDROGEN-PEROXIDE"]
["RXN-12669","1.3.3.6","(\"Pox1\")","(\"acyl-CoA oxidase\" \"OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase / acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\")","CPD-196","+","OXYGEN-MOLECULE","-->","<i>trans</i>-oct-2-enoyl-CoA","+","HYDROGEN-PEROXIDE"]
["RXN-11026","1.3.3.6",null,"(\"OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase / acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\")","a 2,3,4-saturated fatty acyl CoA","+","OXYGEN-MOLECULE","-->","a <i>trans</i>-2-enoyl-CoA","+","HYDROGEN-PEROXIDE"]
["SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN","1.3.5.1","(\"SDH1\" \"SDH2\" \"SDH3-2\" \"SDH3-1\" \"SDH4\" \"SDH5\" \"SDH6\" \"SDH7-1\" \"SDH7-2\" \"SDH8\" \"SDHB\" \"SDHA\" \"SDHD\" \"SDHC\" \"sdhA\" \"sdhB\" \"sdhC\" \"sdhD\")","(\"succinate dehydrogenase\" \"succinate dehydrogenase complex\" \"succinate dehydrogenase\" \"succinate dehydrogenase complex\")","SUC","+","a ubiquinone","<->","a ubiquinol","+","FUM"]
["R601-RXN","1.3.5.4","(\"HP0193\" \"HP0192\" \"HP0191\" \"frdA\" \"frdB\" \"frdC\" \"frdD\")","(\"fumarate reductase\" \"fumarate reductase\")","FUM","+","a menaquinol","-->","a menaquinone","+","SUC"]
["RXN-11356","1.3.5.6","(\"ZDS\" \"ZDS\")","(\"&zeta;-carotene desaturase\" \"&zeta;-carotene desaturase\")","CPD-7526","+","an electron-transfer-related quinone","-->","7,9,9'-<i>cis</i>-neurosporene","+","an electron-transfer-related quinol"]
["RXN-12242","1.3.5.6","(\"ZDS\" \"ZDS\")","(\"&zeta;-carotene desaturase\" \"&zeta;-carotene desaturase\")","CPD-7526","+",2,"an electron-transfer-related quinone","<=>","CPD-7496","+",2,"an electron-transfer-related quinol"]
["1.3.7.5-RXN","1.3.7.5","(\"pcyA\")","(\"phycocyanobilin:ferredoxin oxidoreductase\")","3Z-PHYCOCYANOBILIN","+","an oxidized ferredoxin","<--","BILIVERDINE","+","a reduced ferredoxin"]
["MEPROPCOA-FAD-RXN","1.3.8.-","(\"Acadsb\" \"acdH\")","(\"2-methylacyl-CoA dehydrogenase\" \"2-methylacyl-CoA dehydrogenase\")","ISOBUTYRYL-COA","+","FAD","-->","METHACRYLYL-COA","+","FADH2"]
["ACYLCOADEHYDROG-RXN","1.3.8.-","(\"fadE\")","(\"acyl-CoA dehydrogenase\")","a 2,3,4-saturated fatty acyl CoA","+","an oxidized electron-transfer flavoprotein","-->","a <i>trans</i>-2-enoyl-CoA","+","a reduced electron-transfer flavoprotein"]
["GLUTARYL-COA-DEHYDROGENASE-RXN","1.3.8.-","(\"gcdH\")","(\"glutaconyl-coA decarboxylase / glutaryl-coA dehydrogenase\")","GLUTARYL-COA","+","an oxidized electron-transfer flavoprotein","<=>","CROTONYL-COA","+","CARBON-DIOXIDE","+","a reduced electron-transfer flavoprotein"]
["PROPCOASYN-RXN","1.3.8.-",null,null,"PROPIONYL-COA","+","an oxidized electron-transfer flavoprotein","-->","ACRYLYL-COA","+","a reduced electron-transfer flavoprotein"]
["RXN-12258","1.3.8.2","(\"crtN\")","(\"diapophytoene desaturase\")","<i>all-trans</i>-4,4'-diaponeurosporene","+","FAD","-->","<i>all-trans</i>-4,4'-diapolycopene","+","FADH2"]
["RXN-11915","1.3.99.-","(\"atuD\")","(\"citronellyl-CoA dehydrogenase\")","citronellyll-CoA","+","an oxidized electron acceptor","-->","<i>cis</i>-geranyl-CoA","+","a reduced electron acceptor"]
["CROBETREDUCT-RXN","1.3.99.-","(\"caiA\")","(\"crotonobetainyl-CoA reductase\")","GAMMA-BUTYROBETAINYL-COA","+","an oxidized electron acceptor","<->","CROTONOBETAINYL-COA","+","a reduced electron acceptor"]
["RXN-12748","1.3.99.-","(\"fadE30\" \"fadE30\")","(\"5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA dehydrogenase\" \"5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA dehydrogenase\")","5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA","+","an oxidized electron acceptor","-->","(2<i>E</i>)-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]prop-2-enoyl-CoA","+","a reduced electron acceptor"]
["RXN-11918","1.3.99.-",null,null,"5-methylhex-4-enoyl-CoA","+","an oxidized electron acceptor","-->","(2<i>E</i>)-5-methylhexa-2,4-dienoyl-CoA","+","a reduced electron acceptor"]
["LONG-CHAIN-ACYL-COA-DEHYDROGENASE-RXN","1.3.99.13",null,null,"an acyl-CoA","+","an oxidized electron-transfer flavoprotein","<=>","a 2,3-dehydroacyl-CoA","+","a reduced electron-transfer flavoprotein"]
["CYCLOHEXANONE-DEHYDROGENASE-RXN","1.3.99.14",null,null,"CYCLOHEXANONE","+","an oxidized electron acceptor","<=>","CPD-282","+","a reduced electron acceptor"]
["1.3.99.19-RXN","1.3.99.19",null,null,"QUINOLINE-4-CARBOXYLATE","+","an oxidized electron acceptor","+","WATER","<=>","CPD-11292","+","a reduced electron acceptor"]
["RXN-9403","1.3.99.25",null,"(\"carvon reductase\")","(+)-dihydrocarvone","+","an oxidized electron acceptor","<--","CPD-1089","+","a reduced electron acceptor"]
["RXN-12410","1.3.99.29","(\"crtIa\")","(\"phytoene desaturase\")","CPD-12321","+",2,"an oxidized electron acceptor","<=>","CPD1F-98","+",2,"a reduced electron acceptor"]
["RXN-12413","1.3.99.30","(\"al-1\")","(\"phytoene desaturase (3,4-didehydrolycopene-forming)\")","CPD-12321","+",5,"an oxidized electron acceptor","<=>","<i>all-trans</i>-3,4-didehydrolycopene","+",5,"a reduced electron acceptor"]
["3-OXOSTEROID-1-DEHYDROGENASE-RXN","1.3.99.4",null,null,"a 3-oxosteroid","+","an oxidized electron acceptor","<=>","a 3-oxo-D<SUP>1</SUP>-steroid","+","a reduced electron acceptor"]
["2-FUROYL-COA-DEHYDROGENASE-RXN","1.3.99.8",null,null,"CPD-73","+","an oxidized electron acceptor","+","WATER","<=>","S-5-HYDROXY-2-FUROYL-COA","+","a reduced electron acceptor","+","PROTON"]
["24-DIAMINOPENTANOATE-DEHYDROGENASE-RXN","1.4.1.12","(\"ord\")","(\"2,4-diaminopentanoate dehydrogenase\")","24DINH2-PENTANOATE","+","NAD(P)+","+","WATER","<->","CPD-299","+","AMMONIA","+","NAD(P)H","+",2,"PROTON"]
["LYSINE-DEHYDROGENASE-RXN","1.4.1.15",null,null,"NAD","+","LYS","<=>","DELTA1-PIPERIDEINE-2-CARBOXYLATE","+","AMMONIA","+","NADH","+",3,"PROTON"]
["N-METHYLALANINE-DEHYDROGENASE-RXN","1.4.1.17",null,null,"<i>N</i>-methyl-L-alanine","+","NADP","+","WATER","<=>","METHYLAMINE","+","PYRUVATE","+","NADPH","+","PROTON"]
["PHENYLALANINE-DEHYDROGENASE-RXN","1.4.1.20",null,null,"PHE","+","NAD","+","WATER","<=>","keto-phenylpyruvate","+","AMMONIA","+","NADH","+",2,"PROTON"]
["SERINE-DEHYDROGENASE-RXN","1.4.1.7",null,null,"NAD","+","SER","+","WATER","<=>","AMMONIA","+","NADH","+","OH-PYR","+",2,"PROTON"]
["VALINE-DEHYDROGENASE-NADP%2b-RXN","1.4.1.8",null,null,"NADP","+","VAL","+","WATER","<=>","AMMONIA","+","NADPH","+","2-KETO-ISOVALERATE","+",2,"PROTON"]
["D-ASPARTATE-OXIDASE-RXN","1.4.3.1","(\"DDO\")","(\"D-aspartate oxidase\")","CPD-302","+","OXYGEN-MOLECULE","+","WATER","<=>","AMMONIA","+","HYDROGEN-PEROXIDE","+","OXALACETIC_ACID","+","PROTON"]
["L-LYSINE-OXIDASE-RXN","1.4.3.14",null,"(\"L-lysine &alpha;-oxidase\")","LYS","+","OXYGEN-MOLECULE","+","WATER","-->","AMMONIA","+","HYDROGEN-PEROXIDE","+","2-KETO-6-AMINO-CAPROATE","+","PROTON"]
["RXN-8672","1.4.3.19",null,null,"D-ALANINE","+","WATER","+","OXYGEN-MOLECULE","<=>","PYRUVATE","+","AMMONIA","+","HYDROGEN-PEROXIDE","+","PROTON"]
["ARG-OXIDATION-RXN","1.4.3.2",null,"(\"arginine oxidase\")","ARG","+","OXYGEN-MOLECULE","+","WATER","<->","AMMONIA","+","CPD-824","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.4.3.20-RXN","1.4.3.20","(\"lodA\")","(\"L-lysine 6-oxidase\")","LYS","+","OXYGEN-MOLECULE","+","WATER","<=>","(<i>S</i>)-2-amino-6-oxohexanoate","+","HYDROGEN-PEROXIDE","+","AMMONIA","+","PROTON"]
["RXN-11784","1.4.3.21",null,null,"CADAVERINE","+","WATER","+","OXYGEN-MOLECULE","<=>","5-aminopentanal","+","AMMONIA","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-10843","1.4.3.23","(\"rebO\")","(\"7-chloro-L-tryptophan oxidase\")","CPD-11751","+","OXYGEN-MOLECULE","-->","CPD-11753","+","HYDROGEN-PEROXIDE"]
["D-AMINO-ACID-OXIDASE-RXN","1.4.3.3","(\"DAO\")","(\"D-amino acid oxidase\")","a D-amino acid","+","OXYGEN-MOLECULE","+","WATER","<=>","AMMONIA","+","HYDROGEN-PEROXIDE","+","a 2-oxo carboxylate","+","PROTON"]
["RXN-10913","1.4.3.4","(\"Maoa\")","(\"monoamine oxidase A\")","CPD-11877","+","WATER","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11876","+","METHYLAMINE","+","HYDROGEN-PEROXIDE"]
["RXN-1","1.4.3.4","(\"MAOB\")","(\"monoamine oxidase B\")","CPD-569","+","WATER","+","OXYGEN-MOLECULE","-->","CPD-30","+","AMMONIA","+","HYDROGEN-PEROXIDE"]
["ETHANOLAMINE-OXIDASE-RXN","1.4.3.8",null,null,"ETHANOL-AMINE","+","OXYGEN-MOLECULE","+","WATER","<=>","AMMONIA","+","HYDROGEN-PEROXIDE","+","GLYCOLALDEHYDE","+","PROTON"]
["DALADEHYDROG-RXN","1.4.5.-","(\"dadA\")","(\"D-amino acid dehydrogenase\")","an electron-transfer-related quinone","+","D-ALANINE","+","WATER","-->","an electron-transfer-related quinol","+","AMMONIUM","+","PYRUVATE"]
["RXN-11193","1.4.5.1","(\"dadA\" \"dadA\")","(\"D-amino acid dehydrogenase\" \"D-amino acid dehydrogenase\")","a D-amino acid","+","an electron-transfer-related quinone","+","WATER","-->","AMMONIUM","+","a 2-oxo carboxylate","+","an electron-transfer-related quinol"]
["RXN-7563","1.4.99.-","(\"dauA\")","(\"catabolic D-arginine dehydrogenase\")","CPD-220","+","an oxidized electron acceptor","+","WATER","-->","CPD-824","+","AMMONIUM","+","a reduced electron acceptor"]
["RXN0-6367","1.5.1.-","(\"folM\")","(\"dihydromonapterin reductase / dihydrofolate reductase\")","CPD0-2101","+","NADP","<--","CPD-11770","+","NADPH","+","PROTON"]
["RXN-2883","1.5.1.-","(\"mtdA\" \"mtdB\" \"mtdB\")","(\"NAD(P)-dependent methylene H<sub>4</sub>MPT dehydrogenase\" \"methylene tetrahydromethanopterin dehydrogenase\" \"NADP-dependent methylene tetrahydromethanopterin dehydrogenase [multifunctional]\")","NAD(P)+","+","METHYLENETETRAHYDROMETHANOPTERIN","-->","NAD(P)H","+","METHENYLTETRAHYDROMETHANOPTERIN"]
["PYRROLINE-2-CARBOXYLATE-REDUCTASE-RXN","1.5.1.1",null,null,"PRO","+","NAD(P)+","<--","DELTA1-PYRROLINE_2-CARBOXYLATE","+","NAD(P)H","+",2,"PROTON"]
["HYDROXYPYRROLINEDEH-RXN","1.5.1.12",null,"(\"&Delta;<sup>1</sup>-pyrroline-3-hydroxy-5-carboxylate dehydrogenase\")","PYRROLINE-HYDROXY-CARBOXYLATE","+","NAD","+",2,"WATER","-->","L-ERYTHRO-4-HYDROXY-GLUTAMATE","+","NADH","+","PROTON"]
["EPHEDRINE-DEHYDROGENASE-RXN","1.5.1.18",null,null,"NAD","+","(-)-ephedrine","<=>","NADH","+","CPD-2221","+","PROTON"]
["D-NOPALINE-DEHYDROGENASE-RXN","1.5.1.19","(\"noxA\" \"noxB\")","(\"nopaline oxidase\")","an oxidized electron acceptor","+","CPD-308","+","WATER","-->","a reduced electron acceptor","+","2-KETOGLUTARATE","+","ARG"]
["RXN-8166","1.5.1.21","(\"dpkA\")","(\"&Delta;<sup>1</sup>-piperideine-2-carboxylate reductase\")","L-PIPECOLATE","+","NADP","<--","DELTA1-PIPERIDEINE-2-CARBOXYLATE","+","NADPH","+",2,"PROTON"]
["BETA-ALANOPINE-DEHYDROGENASE-RXN","1.5.1.26",null,null,"NAD","+","CPD-311","+","WATER","+",2,"PROTON","<=>","NADH","+","PYRUVATE","+","B-ALANINE"]
["1.5.1.31-RXN","1.5.1.31",null,null,"R-CANADINE","+",2,"NADP","<=>","BERBERINE","+",2,"NADPH","+","PROTON"]
["1.5.1.32-RXN","1.5.1.32",null,"(\"vomilenine reductase\")","NADP","+","12-DIHYDROVOMILENINE","<--","NADPH","+","VOMILENINE","+","PROTON"]
["RXN-8506","1.5.1.37","(\"tftC\" \"rebF\")","(\"flavin reductase Reb F\" \"NADH:flavin adenine dinucleotide oxidoreductase\" \"flavin:NADH reductase\" \"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-hydroxylase reductase component\" \"styrene monooxygenase reductase component\" \"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-hydroxylase reductase component\")","FADH2","+","NAD","<--","FAD","+","NADH","+","PROTON"]
["RXN-9510","1.5.1.42","(\"ntaB\" \"tftC\" \"fre\")","(\"FMN reductase (NADH)\" \"NADH:flavin adenine dinucleotide oxidoreductase\" \"nitrilotriacetate monooxygenase component B\" \"aquacobalamin reductase / FMN reductase\" \"riboflavin reductase [NAD(P)H] / FMN reductase\")","FMNH2","+","NAD","<=>","FMN","+","NADH","+",2,"PROTON"]
["1.5.1.9-RXN","1.5.1.9","(\"AASS\")","(\"saccharopine dehydrogenase / lysine-ketoglutarate reductase\" \"saccharopine dehydrogenase / L-lysine-&alpha;-ketoglutarate reductase\")","L-saccharopine","+","NAD","+","WATER","-->","GLT","+","(<i>S</i>)-2-amino-6-oxohexanoate","+","NADH","+","PROTON"]
["RXN-10461","1.5.3.-",null,null,"SPERMIDINE","+","WATER","+","OXYGEN-MOLECULE","<=>","PUTRESCINE","+","CPD-6082","+","HYDROGEN-PEROXIDE"]
["RXN-9275","1.5.3.12",null,"(\"dihydrobenzophenanthridine oxidase\")","DIHYDROCHELIRUBINE","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9893","+","HYDROGEN-PEROXIDE"]
["RXN-6421","1.5.3.14","(\"BPAO2\" \"MPAO\")","(\"polyamine oxidase (propane-1,3-diamine forming)\" \"polyamine oxidase (propane-1,3-diamine forming)\")","SPERMINE","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-6121","+","CPD-313","+","HYDROGEN-PEROXIDE"]
["POLYAMINE-OXIDASE-RXN","1.5.3.16","(\"PAO1\")","(\"spermine oxidase\")","N1-ACETYLSPERMINE","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-568","+","CPD-6082","+","HYDROGEN-PEROXIDE"]
["RXN-9015","1.5.3.16","(\"SMOX\" \"PAO1\" \"PAO4\")","(\"spermine oxidase\" \"spermine oxidase\" \"polyamine oxidase 1 (spermidine-forming)\")","SPERMINE","+","OXYGEN-MOLECULE","+","WATER","-->","SPERMIDINE","+","CPD-6082","+","HYDROGEN-PEROXIDE"]
["RXN-10744","1.5.3.18","(\"fap2\")","(\"L-saccharopine oxidase\")","L-saccharopine","+","OXYGEN-MOLECULE","+","WATER","<=>","(<i>S</i>)-2-amino-6-oxohexanoate","+","GLT","+","HYDROGEN-PEROXIDE"]
["R-6-HYDROXYNICOTINE-OXIDASE-RXN","1.5.3.6","(\"6-hdno\")","(\"D-6-hydroxynicotine oxidase\")","R-6-HYDROXYNICOTINE","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-107","+","HYDROGEN-PEROXIDE"]
["DIMETHYLGLYCINE-DEHYDROGENASE-RXN","1.5.8.-","(\"Dmgdh\")","(\"dimethylglycine dehydrogenase, mitochondrial\")","DIMETHYL-GLYCINE","+","an oxidized electron-transfer flavoprotein","+","WATER","-->","SARCOSINE","+","FORMALDEHYDE","+","a reduced electron-transfer flavoprotein"]
["SARCOSINE-DEHYDROGENASE-RXN","1.5.8.-","(\"SarDH\")","(\"sarcosine dehydrogenase\" \"sarcosine dehydrogenase\" \"sarcosine dehydrogenase\")","SARCOSINE","+","an oxidized electron-transfer flavoprotein","+","WATER","-->","GLY","+","FORMALDEHYDE","+","a reduced electron-transfer flavoprotein"]
["MERMBARK-RXN","1.5.99.-","(\"mer\")","(\"F<SUB>420</SUB>-dependent methylene-H<SUB>4</SUB>SPT reductase\")","CPD-9","+","an oxidized factor F<sub>420</sub>","<->","CPD-10","+","a reduced cofactor F<sub>420</sub>"]
["RXN-4661","1.5.99.12","(\"CKX1\" \"CKX2\" \"CKX3\" \"CKX4\")","(\"cytokinin oxidase\" \"cytokinin oxidase\" \"cytokinin oxidase\" \"cytokinin oxidase\")","CPD-4210","+","FAD","+","WATER","-->","ADENINE","+","CPD-4483","+","FADH2"]
["RXN-11185","1.5.99.13","(\"dpdh\")","(\"D-proline dehydrogenase\")","D-PROLINE","+","an oxidized electron acceptor","<=>","DELTA1-PYRROLINE_2-CARBOXYLATE","+","a reduced electron acceptor","+","PROTON"]
["L-PIPECOLATE-DEHYDROGENASE-RXN","1.5.99.3",null,null,"L-PIPECOLATE","+","an oxidized electron acceptor","<=>","(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","a reduced electron acceptor","+","PROTON"]
["RXN-821","1.5.99.8","(\"put1\" \"PRODH\" \"POX2\" \"POX1\" \"putA\")","(\"fused PutA DNA-binding transcriptional repressor / proline dehydrogenase / 1-pyrroline-5-carboxylate dehydrogenase\" \"proline dehydrogenase 1\" \"proline dehydrogenase 2\" \"mitochondrial proline dehydrogenase 1\" \"proline dehydrogenase\")","PRO","+","an oxidized electron acceptor","<->","L-DELTA1-PYRROLINE_5-CARBOXYLATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-11195","1.6.2.2","(\"CYB5R3\" \"Cyb5r3\")","(\"NADH-cytochrome <i>b<sub>5</sub></i> reductase\" \"NADH-cytochrome b5 reductase 3\")",2,"a ferrihemoglobin","+","NADH","-->",2,"a ferrohemoglobin","+","NAD"]
["RXN-10745","1.6.3.1",null,null,"NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD(P)+","+","HYDROGEN-PEROXIDE"]
["RXN0-5388","1.6.5.-","(\"nuoA\" \"nuoH\" \"nuoJ\" \"nuoK\" \"nuoL\" \"nuoM\" \"nuoN\" \"nuoG\" \"nuoF\" \"nuoE\" \"nuoI\" \"nuoC\" \"nuoB\")","(\"NADH:ubiquinone oxidoreductase I\")","NADH","+","a menaquinone","+","PROTON","-->","a menaquinol","+","NAD"]
["NADH-DEHYDROG-A-RXN","1.6.5.3","(\"at5g37510\" \"at5g08530\" \"at2g20360\" \"at4g02580\" \"TYKY\" \"at5g11770\" \"at5g67590\" \"at2g33220\" \"at3g03100\" \"at3g12260\" \"at2g02050\" \"at4g16450\" \"at2g47690\" \"at3g08610\" \"at5g52840\" \"NAD9\" \"at1g49140\" \"NAD7\" \"NAD5b\" \"NAD5a\" \"NAD5c\" \"NAD1b\" \"NAD1a\" \"at3g47930\" \"at5g66510\" \"at1g47260\" \"at3g48680\" \"at5g63510\" \"at3g57785\" \"at2g42310\" \"at2g27730\" \"at2g31490\" \"at4g20150\" \"ndhA\" \"ndhB\" \"ndhC\" \"ndhE\" \"ndhG\" \"ndhL\" \"ndhN\" \"ndhM\" \"ndhK\" \"ndhJ\" \"ndhI\" \"ndhH\" \"ndhF1\" \"ndhD1\" \"cupS\" \"cupA\" \"ndhF3\" \"ndhD3\" \"nuoA\" \"nuoH\" \"nuoJ\" \"nuoK\" \"nuoL\" \"nuoM\" \"nuoN\" \"nuoG\" \"nuoF\" \"nuoE\" \"nuoI\" \"nuoC\" \"nuoB\")","(\"NADH:ubiquinone oxidoreductase I\" \"NDH-1S\" \"NDH-1L\" \"NDH-1M\" \"NADH-ubiquinone oxidoreductase\")","NADH","+","a ubiquinone","+","PROTON","-->","NAD","+","a ubiquinol"]
["QOR-RXN","1.6.5.5","(\"qor\")","(\"quinone oxidoreductase\")","NADPH","+","a quinone","<->","NADP","+","a semiquinone"]
["NIRBD-RXN","1.6.6.-",null,null,"NITRITE","+",3,"NADH","+",3,"PROTON","<=>","AMMONIUM","+",3,"NAD","+",2,"OH"]
["TMAOREDUCT-RXN","1.6.6.9",null,"(\"trimethylamine N-oxide reductase II\")","TRIMENTHLAMINE-N-O","+","NADH","+",2,"PROTON","-->","TRIMETHYLAMINE","+","NAD","+","WATER"]
["R364-RXN","1.7.1.-","(\"pnbA\")","(\"4-nitrobenzoate reductase\")","CPD-704","+",2,"NAD(P)H","+",2,"PROTON","-->","CPD-705","+",2,"NAD(P)+","+","WATER"]
["1.7.1.12-RXN","1.7.1.12",null,null,"NAD(P)+","+","2-ACETAMIDOFLUORENE","+","WATER","<=>","NAD(P)H","+","N-HYDROXY-2-ACETAMIDOFLUORENE","+","PROTON"]
["RXN0-6377","1.7.1.4","(\"nit-6\" \"nirD\" \"nirB\")","(\"nitrite reductase\" \"assimilatory nitrite reductase\")","NITRITE","+",3,"NAD(P)H","+",5,"PROTON","-->","AMMONIUM","+",3,"NAD(P)+","+",2,"WATER"]
["NITRITREDUCT-RXN","1.7.1.4",null,null,3,"NAD(P)+","+","NH4OH","+","WATER","<=>",3,"NAD(P)H","+","NITRITE","+",4,"PROTON"]
["1.7.1.9-RXN","1.7.1.9",null,null,"4-HYDROXYAMINOQUINOLINE-N-OXIDE","+",2,"NAD(P)+","+","WATER","<=>","4-NITROQUINOLINE-N-OXIDE","+",2,"NAD(P)H","+",2,"PROTON"]
["1.7.2.2-RXN","1.7.2.2","(\"nrfA\")","(\"nitrite reductase (dissimilatory)\")","AMMONIA","+",6,"an oxidized cytochrome <i>c</i>","+",2,"WATER","<--","NITRITE","+",6,"a reduced cytochrome <i>c</i>","+",7,"PROTON"]
["R204-RXN","1.7.3.-","(\"xenB\" \"xenA\")","(\"nitroglycerin reductase\" \"nitroglycerin reductase\")",2,"CPD-144","+","NADPH","+","PROTON","-->",2,"NITRITE","+","CPD-146","+","CPD-147","+","NADP"]
["R201-RXN","1.7.3.-","(\"xenB\" \"xenA\")","(\"nitroglycerin reductase\" \"nitroglycerin reductase\")","CPD-143","+","NADPH","-->","NITRITE","+","NADP","+","CPD-145"]
["ACETYLINDOXYL-OXIDASE-RXN","1.7.3.2",null,null,"N-ACETYLINDOXYL","+","OXYGEN-MOLECULE","<=>","N-ACETYLISATIN","+","WATER"]
["RXN-11236","1.7.5.1",null,null,"an electron-transfer-related quinol","+","nitrate<SUB>[in]</SUB>","-->","an electron-transfer-related quinone","+","nitrite<SUB>[in]</SUB>","+","H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-12643","1.7.9.-","(\"norC\" \"norB\")","(\"nitric oxide reductase\")",2,"NITRIC-OXIDE","+","a reduced pseudoazurin","+",2,"PROTON","-->","NITROUS-OXIDE","+",2,"an oxidized pseudoazurin","+","WATER"]
["HYDROXYLAMINE-REDUCTASE-RXN","1.7.99.1","(\"hcp\")","(\"hybrid-cluster protein\")","AMMONIA","+","an oxidized electron acceptor","+","WATER","<--","a reduced electron acceptor","+","HYDROXYLAMINE"]
["RXN-701","1.8.1.-",null,null,"PAPS","+","NADPH","<=>","3-5-ADP","+","SO3","+","NADP","+","PROTON"]
["1.8.1.12-RXN","1.8.1.12","(\"TPR\")","(\"trypanothione reductase\")","NADP","+","TRYPANOTHIONE","<=>","NADPH","+","TRYPANOTHIONE-DISULFIDE","+","PROTON"]
["SULFITE-REDUCT-RXN","1.8.1.2","(\"met10\" \"met5\" \"cysJ\" \"cysI\")","(\"sulfite reductase\" \"sulfite reductase\")",3,"NADP","+","HS","+",3,"WATER","<->","SO3","+",3,"NADPH","+",5,"PROTON"]
["HYPOTAURINE-DEHYDROGENASE-RXN","1.8.1.3",null,"(\"hypotaurine dehydrogenase\")","NAD","+","HYPOTAURINE","+","WATER","-->","NADH","+","TAURINE","+","PROTON"]
["1.8.1.4-RXN","1.8.1.4","(\"Synpcc7942_1198\" \"lpd\")","(\"lipoamide dehydrogenase\" \"dihydrolipoamide dehydrogenase\")","[protein] <i>N<sup>6</sup></i>-(dihydrolipoyl)lysine","+","NAD","<=>","a lipoyl-carrier protein","+","NADH","+","PROTON"]
["1.6.4.4-RXN","1.8.1.8",null,null,"a protein dithiol","+","NAD(P)+","<=>","a protein disulfide","+","NAD(P)H","+","PROTON"]
["RXN-9763","1.8.2.4","(\"ddhA\" \"ddhB\" \"ddhC\")","(\"dimethylsulfide dehydrogenase\")","dimethyl sulfide","+",2,"an oxidized cytochrome <i>c</i><sub>2</sub>","+","WATER","-->","DMSO","+",2,"a reduced cytochrome <i>c</i><sub>2</sub>"]
["SULFITE-OXIDASE-RXN","1.8.3.1","(\"SUOX\" \"SOX\")","(\"sulfite oxidase\" \"sulfite oxidase\")","SO3","+","OXYGEN-MOLECULE","+","WATER","-->","HYDROGEN-PEROXIDE","+","SULFATE"]
["RXN-11623","1.8.3.6","(\"FCLY\")","(\"farnesylcysteine lyase\")","<i>S</i>-(2<i>E</i>,6<i>E</i>)-farnesyl-L-cysteine","+","OXYGEN-MOLECULE","+","WATER","-->","(2<i>E</i>,6<i>E</i>)-farnesal","+","CYS","+","HYDROGEN-PEROXIDE"]
["1.8.4.12-RXN","1.8.4.12","(\"msrB\")","(\"methionine sulfoxide reductase B\")","a [protein]-L-methionine","+","an oxidized thioredoxin","+","WATER","<=>","a protein-L-methionine-(<i>R</i>)-<i>S</i>-oxide","+","a reduced thioredoxin"]
["PRODISULFREDUCT-RXN","1.8.4.2",null,null,2,"GLUTATHIONE","+","a protein disulfide","<=>","OXIDIZED-GLUTATHIONE","+","a protein dithiol"]
["1.8.4.3-RXN","1.8.4.3",null,null,"OXIDIZED-GLUTATHIONE","+","CO-A","<=>","GLUTATHIONE","+","CPD-322"]
["RXN-12721","1.8.4.9",null,null,"SELENITE","+","AMP","+","OXIDIZED-GLUTATHIONE","+","PROTON","<--","adenosine 5'-phosphoselenate","+",2,"GLUTATHIONE"]
["SULFITE-REDUCTASE-FERREDOXIN-RXN","1.8.7.1","(\"SIR\")","(\"sulfite reductase\")","HS","+",3,"an oxidized ferredoxin","+",3,"WATER","<--","SO3","+",3,"a reduced ferredoxin","+",8,"PROTON"]
["RXN-11922","1.8.99.1","(\"dsrA\" \"dsrB\" \"dsrA\" \"dsrB\" \"dsvA\" \"dsvB\")","(\"dissimilatory sulfite reductase\" \"dissimilatory sulfite reductase\" \"dissimilatory sulfite reductase\" \"dissimilatory sulfite reductase\")","[DsrC] persulfide","+",3,"WATER","<--","SO3","+","a DsrC sulfur carrier protein"]
["RXN-11944","1.8.99.1","(\"dsrA\" \"dsrB\")","(\"dissimilatory sulfite reductase\")","[DsrC] persulfide","+",3,"WATER","-->","SO3","+","a DsrC protein with an intramolecular disulfide bond"]
["IRON--CYTOCHROME-C-REDUCTASE-RXN","1.9.99.1",null,null,"FE+3","+","a reduced cytochrome <i>c</i>","<=>","FE+2","+","an oxidized cytochrome <i>c</i>"]
["RXN-10114","1.97.1.-","(\"cprA\")","(\"<i>ortho</i>-chlorophenol reductive dehalogenase\")","CPD-10865","+","a reduced electron acceptor","<=>","CPD-10866","+","CL-","+","an oxidized electron acceptor"]
["RNTRACTIV-RXN","1.97.1.-","(\"nrdG\")","(\"ribonucleoside triphosphate reductase activase\")","S-ADENOSYLMETHIONINE","+","an inactive ribonucleoside triphosphate reductase","<->","CH33ADO","+","an active ribonucleoside triphosphate reductase","+","MET"]
["TCEREDCHLOR-RXN","1.97.1.-","(\"tceA\" \"pceA\" \"pceA\" \"pceC\")","(\"trichloroethene reductive dehalogenase [multifunctional]\" \"tetrachloroethene-reductive dehalogenase\" \"tetrachloroethene dehalogenase\" \"dichloroethene-reductive dehalogenase / trichloroethene-reductive dehalogenase\")","TRICHLOROETHENE","+","a reduced electron acceptor","-->","DICHLOROETHENE","+","CL-","+","an oxidized electron acceptor","+","PROTON"]
["1.97.1.1-RXN","1.97.1.1","(\"clrA\" \"clrB\" \"clrC\")","(\"chlorate reductase\")","CHLORATE","+","a reduced electron acceptor","-->","CHLORITE","+","an oxidized electron acceptor","+","WATER","+","PROTON"]
["RXN-12035","1.97.1.11","(\"DIO3\" \"Dio1\")","(\"type I iodothyronine deiodinase\" \"type III iododthyronine deiodinase\")","CPD-11396","+","a reduced electron acceptor","-->","3-monoiodothyronine","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-8269","1.97.1.3","(\"psrA\" \"psrB\" \"psrC\")","(\"polysulfide reductase\" \"sulfide dehydrogenase\")","S<sub>n</sub><sup>2-</sup>","+","a reduced electron acceptor","-->","S<sub>(n-1)</sub><sup>2-</sup>","+","HS","+","an oxidized electron acceptor"]
["H2SOXIREDPYRO-RXN","1.97.1.3","(\"sreA\" \"sreB\" \"sreC\")","(\"sulfur reductase\" \"H<SUB>2</SUB>:sulfur oxidoreductase\")","S<sup>0</sup>","+","HYDROGEN-MOLECULE","-->","HS"]
["RXN-9315","2.1.1.-","(\"AB061863\")","(\"coclaurine N-methyltransferase\")","CPD-9935","+","S-ADENOSYLMETHIONINE","-->","CPD-9936","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11358","2.1.1.-","(\"AT4G26420\" \"AT5G56300\")","(\"gibberellin carboxyl methyltransferase\" \"gibberellin carboxyl methyltransferase\")","CPD1F-134","+","S-ADENOSYLMETHIONINE","-->","CPD-12331","+","ADENOSYL-HOMO-CYS"]
["RXN-11384","2.1.1.-","(\"AT5G56300\")","(\"gibberellin carboxyl methyltransferase\")","CPD-6224","+","S-ADENOSYLMETHIONINE","-->","CPD-12350","+","ADENOSYL-HOMO-CYS"]
["RXN-6464","2.1.1.-","(\"BANMT1\")","(\"&beta;-alanine <i>N</i>-methyltransferase\")","CPD-6142","+","S-ADENOSYLMETHIONINE","-->","CPD-6181","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN1G-3667","2.1.1.-","(\"cmaA2\" \"Rv0161\")","(\"trans-delta20-39-hydroxy-40-methyl-C60:1-[acp] oxidoreductase [multifunctional]\" \"cyclopropane mycolic acid synthase 2\")","a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp]","-->","a trans-keto-C61-meroacyl-[acp]"]
["RXN-12013","2.1.1.-","(\"dhpI\")","(\"phosphonate O-methyltransferase\")","desmethyl dehydrophos","+","S-ADENOSYLMETHIONINE","-->","dehydrophos","+","ADENOSYL-HOMO-CYS"]
["RXN-9574","2.1.1.-","(\"FaOMT\")","(\"DMMF:SAM-O-methyltransferase\")","CPD-10211","+","S-ADENOSYLMETHIONINE","-->","CPD-10214","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-8686","2.1.1.-","(\"HvCOMT\")","(\"N-methyl-3-aminomethylindole N-methyltransferase [multifunctional]\")","CPD-8913","+","S-ADENOSYLMETHIONINE","-->","CPD-8914","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN1G-3232","2.1.1.-","(\"mmaA1\")","(\"Methoxy mycolic Acid Synthase 1\")","a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]","-->","a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp]"]
["RXN1G-2527","2.1.1.-","(\"mmaA4\")","(\"Methoxymycolic Acid Synthase 4\")","a cis,cis-delta19-37-C56:2-[acp]","-->","a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]"]
["RXN-12931","2.1.1.-","(\"mtmC\")","(\"D-olivose 4-ketoreductase\")","S-ADENOSYLMETHIONINE","+","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","-->","ADENOSYL-HOMO-CYS","+","dTDP-4-dehydro-3-<i>C</i>-methyl-2,6-dideoxy-&alpha;-D-glucose","+","PROTON"]
["RXN-8239","2.1.1.-","(\"nBMT\")","(\"bixin methyltransferase / norbixin methyltransferase\")","CPD-7972","+","S-ADENOSYLMETHIONINE","-->","CPD-7973","+","ADENOSYL-HOMO-CYS"]
["RXN-8262","2.1.1.-","(\"OMT1\")","(\"flavonol 3'-<i>O</i>-methyltransferase [multifunctional]\")","quercetin","+","S-ADENOSYLMETHIONINE","-->","CPD-8004","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN1G-297","2.1.1.-","(\"pks13\")","(\"Pks13\")","a <i>trans</i>-keto-meroacyl-AMP","+","CPD1G-332","-->","a trans-keto-meroacyl-[pks13-n-ppb]","+","a 2-carboxyl-cerotoyl-[pks13-c-ppb]","+","AMP","+","CO-A"]
["RXN1G-697","2.1.1.-","(\"pks13\")","(\"Pks13\")","a cis-methoxy-meroacyl-[pks13-n-ppb]","-->","a cis-methoxy-meroacyl-[pks13-ks]"]
["RXN1G-891","2.1.1.-","(\"pks13\")","(\"Pks13\")","a trans-keto-meroacyl-[pks13-ks]","+","a 2-carboxyl-cerotoyl-[pks13-c-ppb]","-->","a 3-oxo-C87-trans-keto-mycolate-[pks13-c-ppb]","+","CARBON-DIOXIDE"]
["RXN1G-576","2.1.1.-","(\"pks13\")","(\"Pks13\")","an &alpha;-meroacyl-[pks13-n-ppb]","-->","an &alpha;-meroacyl-[pks13-ks]"]
["RXN0-6731","2.1.1.-","(\"rsmJ\")","(\"16S rRNA m<sup>2</sup>G1516 methyltransferase\")","guanine<sup>1516</sup> in 16S rRNA","+","S-ADENOSYLMETHIONINE","-->","<i>N</i><sup>2</sup>-methylguanine<sup>1516</sup> in 16S rRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-2542","2.1.1.-","(\"VTE3\" \"sll0418\")","(\"2-methyl-6-phytyl-1,4-benzoquinone methyltransferase [multifunctional]\" \"2-methyl-6-solanyl-1,4-benzoquinone methyltransferase [multifunctional]\")","2-methyl-6-phytyl-1,4-benzoquinol","+","S-ADENOSYLMETHIONINE","-->","2,3-dimethyl-6-phytyl-1,4-benzoquinol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-4181","2.1.1.-",null,"(\"C4-demethylase\")","CPD-4101","+","a demethylated methyl acceptor","+","PROTON","<=>","EPISTEROL","+","a methylated methyl acceptor"]
["RXN-7061","2.1.1.-",null,"(\"DIBOA/DIMBOA-glucoside 4-<i>O</i>-methyltransferase\")","DIMBOA-&beta;-D-glucoside","+","S-ADENOSYLMETHIONINE","<=>","HMDBOA-glucoside","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-2081","2.1.1.-",null,"(\"pectin methyltransferase\" \"homogalacturonan methyltransferase\")","a homogalacturonan","+","S-ADENOSYLMETHIONINE","-->","methylesterified 1,4-&alpha;-D-galacturonosyl","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN0-5311","2.1.1.-",null,null,"an rRNA","+","S-ADENOSYLMETHIONINE","<=>","rRNA containing 2-methyladenine","+","ADENOSYL-HOMO-CYS"]
["RXN0-5437","2.1.1.-",null,null,"an rRNA","+","S-ADENOSYLMETHIONINE","<=>","rRNA containing <i>N</i><sup>6</sup>,<i>N</i><sup>6</sup>-dimethyladenine","+","ADENOSYL-HOMO-CYS"]
["RXN-9373","2.1.1.-",null,null,"CPD-9981","+","S-ADENOSYLMETHIONINE","-->","7-DEOXYLOGANIN","+","ADENOSYL-HOMO-CYS"]
["RXN-12889","2.1.1.-",null,null,"S-ADENOSYLMETHIONINE","+","an N-terminal-(A/P/S)PK-[protein]","<=>","ADENOSYL-HOMO-CYS","+","an N terminal <i>N</i>-methyl-(A/P/S)PK-[protein]"]
["MMUM-RXN","2.1.1.10","(\"AT3g63250\" \"AT3g25900\" \"SMT\" \"HMT1\" \"mmuM\")","(\"homocysteine methyltransferase\" \"homocysteine methyltransferase\" \"selenocysteine methyltransferase / homocysteine S-methyltransferase\" \"homocysteine S-methyltransferase\" \"homocysteine S-methyltransferase\")","CPD-397","+","HOMO-CYS","-->",2,"MET","+","PROTON"]
["MACROCIN-O-METHYLTRANSFERASE-RXN","2.1.1.101",null,null,"MACROCIN","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","TYLOSIN","+","PROTON"]
["RXN-5643","2.1.1.103","(\"NMT 1\" \"PEAMT\")","(\"phosphoethanolamine N-methyltransferase\" \"phosphoethanolamine N-methyltransferase\")","CPD-5441","+","S-ADENOSYLMETHIONINE","-->","PHOSPHORYL-CHOLINE","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["UROPORIIIMETHYLTRANSA-RXN","2.1.1.107","(\"cobA\" \"corA\" \"cysG\" \"cysG\")","(\"uroporphyrin III C-methyltransferase [multifunctional]\" \"uroporphyrinogen-III (<i>C</i><sup>7</sup>)-methyltransferase [multifunctional]\" \"uroporphyrinogen-III <i>C</i>-methyltransferase\" \"uroporphyrin-III methyltransferase\")","S-ADENOSYLMETHIONINE","+","UROPORPHYRINOGEN-III","<->","ADENOSYL-HOMO-CYS","+","CPD-9038","+","PROTON"]
["RXN-MG-PROTOPORPHYRIN-METHYLESTER-SYN","2.1.1.11","(\"CHLM\" \"bchM\")","(\"magnesium protoporphyrin IX methyltransferase\" \"magnesium protoporphyrin IX methyltransferase\")","MG-PROTOPORPHYRIN","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","MG-PROTOPORPHYRIN-MONOMETHYL-ESTER"]
["RXN-9501","2.1.1.110","(\"omtA\")","(\"<i>O</i>-methyltransferase II\")","CPD-4587","+","S-ADENOSYLMETHIONINE","-->","CPD-4588","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-9281","2.1.1.114","(\"Coq3\")","(\"3-demethylubiquinone-9 3-<i>O</i>-methyltransferase [multifunctional]\")","3,4-dihydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","S-ADENOSYLMETHIONINE","-->","3-methoxy-4-hydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11757","2.1.1.114",null,null,"a 3,4-dihydroxy-5-<i>all-trans</i>-polyprenylbenzoate","+","S-ADENOSYLMETHIONINE","<=>","a 3-methoxy-4-hydroxy-5-<i>all-trans</i>-polyprenylbenzoate","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.119-RXN","2.1.1.119",null,"(\"10-hydroxydihydrosanguinarine-10-O-methyltransferase\")","10-HYDROXYDIHYDROSANGUINARINE","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","DIHYDROCHELIRUBINE","+","PROTON"]
["METHIONINE-S-METHYLTRANSFERASE-RXN","2.1.1.12","(\"MMT\" \"MMT1\")","(\"methionine <i>S</i>-methyltransferase\" \"methionine S-methyltransferase / selenomethionine Se-methyltransferase\")","MET","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","CPD-397"]
["2.1.1.123-RXN","2.1.1.123",null,null,"a [cytochrome <i>c</i>]-methionine","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","a [cytochrome <i>c</i>]-<i>S</i>-methyl-methionine"]
["2.1.1.126-RXN","2.1.1.126",null,null,"S-ADENOSYLMETHIONINE","+","[myelin basic protein]-L-arginine","<=>","ADENOSYL-HOMO-CYS","+","[myelin basic protein]-<i>N</i><sup>&omega;</sup>-methyl-arginine"]
["HOMOCYSMETB12-RXN","2.1.1.13","(\"Mtr\" \"metH\" \"MTR\" \"metH\")","(\"cobalamin-dependent methionine synthase\" \"5-methyltetrahydrofolate--homocysteine methyltransferase\" \"cob(I)alamin-dependent methionine synthase\" \"methionine synthase\")","HOMO-CYS","+","5-METHYL-THF","-->","MET","+","THF"]
["2.1.1.130-RXN","2.1.1.130","(\"cobI\")","(\"precorrin-2 (<i>C</i><sup>20</sup>)-methyltransferase\")","DIHYDROSIROHYDROCHLORIN","+","S-ADENOSYLMETHIONINE","<->","ADENOSYL-HOMO-CYS","+","CPD-642","+","PROTON"]
["2.1.1.133-RXN","2.1.1.133","(\"cobM\")","(\"precorrin-4 (<i>C</i><sup>11</sup>)-methyltransferase\")","S-ADENOSYLMETHIONINE","+","CPD-651","<->","ADENOSYL-HOMO-CYS","+","CPD-662","+","PROTON"]
["HOMOCYSMET-RXN","2.1.1.14","(\"met6\" \"StMS1\" \"AtMS1\" \"AtMS2\" \"metE\" \"metE\" \"metE\" \"metE\")","(\"cobalamin-independent homocysteine transmethylase\" \"cobalamin-independent homocysteine transmethylase\" \"cobalamin-independent methionine synthase\" \"methionine synthase\" \"methionine synthase\" \"methionine synthase\" \"methionine synthase\" \"homocysteine methyltransferase\")","HOMO-CYS","+","CPD-1302","<->","MET","+","tetrahydropteroyl tri-L-glutamate"]
["2.1.1.142-RXN","2.1.1.142",null,null,"CYCLOARTENOL","+","S-ADENOSYLMETHIONINE","<=>","24R-24-METHYLCYCLOARTA-825-DIEN-3-BET","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.143-RXN","2.1.1.143","(\"SMT2\" \"SMT3\" \"OJ1119_B04.1\" \"AF042332\")","(\"24-methylenesterol <i>C</i>-methyltransferase\" \"24-methylenesterol <i>C</i>-methyltransferase\" \"sterol methyltransferase\" \"sterol methyltransferase\")","CPD-4101","+","S-ADENOSYLMETHIONINE","-->","CPD-4124","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.147-RXN","2.1.1.147",null,null,"S-ADENOSYLMETHIONINE","+","PALMATINE","+",2,"NADPH","<=>","ADENOSYL-HOMO-CYS","+","CORYDALINE","+",2,"NADP"]
["RXN-8451","2.1.1.149","(\"CrOMT2\")","(\"myricetin <i>O</i>-methyltransferase\")","MYRICETIN","+","S-ADENOSYLMETHIONINE","-->","CPD-8605","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-6241","2.1.1.150",null,null,"S-ADENOSYLMETHIONINE","+","a 7-hydroxyisoflavone","<=>","ADENOSYL-HOMO-CYS","+","a 7-methoxyisoflavone"]
["RXN-8760","2.1.1.151","(\"cbiL\")","(\"cobalt-sirohydrochlorin (<i>C</i><sup>20</sup>)-methyltransferase [multifunctional]\")","S-ADENOSYLMETHIONINE","+","CPD-9039","-->","ADENOSYL-HOMO-CYS","+","CPD-9040","+","PROTON"]
["2.1.1.155-RXN","2.1.1.155",null,null,"S-ADENOSYLMETHIONINE","+","CPD1F-90","<=>","ADENOSYL-HOMO-CYS","+","CPD-7252","+","PROTON"]
["RXN-7596","2.1.1.158","(\"CmXRS1\" \"CaXMT1\")","(\"7-methylxanthosine synthase\" \"7-methylxanthosine synthase\")","XANTHOSINE","+","S-ADENOSYLMETHIONINE","-->","7-METHYLXANTHOSINE","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.161-RXN","2.1.1.161",null,null,"S-ADENOSYLMETHIONINE","+","DIMETHYL-GLYCINE","<=>","ADENOSYL-HOMO-CYS","+","BETAINE","+","PROTON"]
["RXN-9679","2.1.1.162",null,"(\"glycine/sarcosine/<i>N,N</i>-dimethylglycine methyltransferase\")","S-ADENOSYLMETHIONINE","+","SARCOSINE","-->","ADENOSYL-HOMO-CYS","+","DIMETHYL-GLYCINE","+","PROTON"]
["RXN-9205","2.1.1.163",null,"(\"S-adenosylmethionine:2-demethylmenaquinone methyltransferase\")","CPD-12118","+","S-ADENOSYLMETHIONINE","-->","CPD-12126","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-9361","2.1.1.163",null,null,"CPD-12119","+","S-ADENOSYLMETHIONINE","-->","CPD-12127","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11241","2.1.1.165","(\"BMCT\" \"hmt\")","(\"halide ion methyltransferase\" \"S-adenosylmethionine: halide ion methyltransferase\" \"methyl halide transferase\")","S-ADENOSYLMETHIONINE","+","CPD-387","-->","ADENOSYL-HOMO-CYS","+","methyl iodide"]
["RXN-11267","2.1.1.165","(\"BMCT\" \"hmt\")","(\"S-adenosyl-L-methionine:halide/bisulfide methyltransferase\" \"S-adenosylmethionine: halide ion methyltransferase\" \"methyl halide transferase\")","S-ADENOSYLMETHIONINE","+","CL-","-->","ADENOSYL-HOMO-CYS","+","CPD-845"]
["RXN-11583","2.1.1.169","(\"OMT2\")","(\"flavonoid O-methyltransferase\")","S-ADENOSYLMETHIONINE","+","3'-<i>O</i>-methyltricetin","-->","ADENOSYL-HOMO-CYS","+","3',5'-<i>O</i>-dimethyltricetin","+","PROTON"]
["RXN-11578","2.1.1.170","(\"rsmG\")","(\"16S rRNA m<sup>7</sup>G527 methyltransferase\")","S-ADENOSYLMETHIONINE","+","guanine<sup>527</sup> in 16S rRNA","-->","ADENOSYL-HOMO-CYS","+","N<sup>7</sup>-methylguanine<sup>527</sup> in 16S rRNA"]
["RXN-11606","2.1.1.175",null,null,"S-ADENOSYLMETHIONINE","+","3'-<i>O</i>-methyltricetin","<=>","ADENOSYL-HOMO-CYS","+","3',5'-<i>O</i>-dimethyltricetin","+","PROTON"]
["RXN-11590","2.1.1.175",null,null,"tricetin","+",2,"S-ADENOSYLMETHIONINE","<=>","3',5'-<i>O</i>-dimethyltricetin","+",2,"ADENOSYL-HOMO-CYS","+",2,"PROTON"]
["POLYSACCHARIDE-O-METHYLTRANSFERASE-RXN","2.1.1.18",null,null,"CPD-8576","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","CPD-8577","+","PROTON"]
["RXN-11597","2.1.1.184",null,null,"S-ADENOSYLMETHIONINE","+","adenine<sup>2085</sup> in 23S rRNA","<=>","ADENOSYL-HOMO-CYS","+","N<sup>6</sup>-dimethyladenine<sup>2085</sup> in 23S rRNA"]
["RXN-11599","2.1.1.188",null,null,"S-ADENOSYLMETHIONINE","+","guanine<sup>748</sup> in 23S rRNA","<=>","ADENOSYL-HOMO-CYS","+","N<sup>1</sup>-methylguanine<sup>748</sup> in 23S rRNA"]
["RXN-11600","2.1.1.189","(\"rlmC\")","(\"23S rRNA m<sup>5</sup>U747 methyltransferase\")","uracil<sup>747</sup> in 23S rRNA","+","S-ADENOSYLMETHIONINE","-->","5-methyluracil<sup>747</sup> in 23S rRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-11598","2.1.1.193","(\"rsmE\")","(\"16S rRNA m<sup>3</sup>U1498 methyltransferase\")","S-ADENOSYLMETHIONINE","+","uracil<sup>1498</sup> in 16S rRNA","-->","ADENOSYL-HOMO-CYS","+","N<sup>3</sup>-methyluracil<sup>1498</sup> in 16S rRNA"]
["RXN-11638","2.1.1.199","(\"rsmH\")","(\"16S rRNA m<sup>4</sup>C1402 methyltransferase\")","S-ADENOSYLMETHIONINE","+","cytidine<sup>1402</sup> in 16S rRNA","-->","ADENOSYL-HOMO-CYS","+","N<sup>4</sup>-methylcytidine<sup>1402</sup>  in 16S rRNA"]
["RXN3O-54","2.1.1.201","(\"COQ5\")","(\"2-hexaprenyl-6-methoxy-1,4-benzoquinol methyltransferase\")","2-methoxy-6-<i>all trans</i>-hexaprenyl-2-methoxy-1,4-benzoquinol","+","S-ADENOSYLMETHIONINE","-->","6-methoxy-3-methyl-2-<i>all-trans</i>-hexaprenyl-1,4-benzoquinol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2-OCTAPRENYL-METHOXY-BENZOQ-METH-RXN","2.1.1.201","(\"ubiE\")","(\"bifunctional 2-octaprenyl-6-methoxy-1,4-benzoquinone methylase and S-adenosylmethionine:2-DMK methyltransferase\")","2-methoxy-6-<i>all trans</i>-octaprenyl-2-methoxy-1,4-benzoquinol","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","6-methoxy-3-methyl-2-<i>all-trans</i>-octaprenyl-1,4-benzoquinol","+","PROTON"]
["RXN-11856","2.1.1.202","(\"TRM4\")","(\"multisite-specific tRNA:(cytosine-<i>C</i><sup>5</sup>)-methyltransferase\")","S-ADENOSYLMETHIONINE","+","a cytosine<sup>34</sup> in tRNA precursor","-->","ADENOSYL-HOMO-CYS","+","a 5-methylcytosine<sup>34</sup> in tRNA precursor"]
["RXN-11855","2.1.1.204","(\"TRDMT1\")","(\"RNA (cytosine<sup>38</sup>-C<sup>5</sup>)-methyltransferase\")","a cytosine<sup>38</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","a 5-methylcytosine<sup>38</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-11860","2.1.1.207","(\"trmL\")","(\"tRNA (cytidine/uridine-2'-<i>O</i>)-ribose methyltransferase\")","a cytidine <sup>34</sup> in tRNA","+","S-ADENOSYLMETHIONINE","-->","a 2'-O-methylcytidine<sup>34</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12227","2.1.1.208","(\"aviRb\")","(\"23S rRNA (uridine<sup>2479</sup>-2'-<i>O</i>)-methyltransferase\")","S-ADENOSYLMETHIONINE","+","a uridine<sup>2479</sup> in 23S rRNA","<=>","ADENOSYL-HOMO-CYS","+","a 2'-<i>O</i>-methyluridine<sup>2479</sup> in 23S rRNA"]
["RXN-10669","2.1.1.210","(\"crtF\" \"crtF\")","(\"1-hydroxy-carotenoid methylase\" \"hydroxyneurosporene methyltransferase\")","CPD-11464","+","S-ADENOSYLMETHIONINE","-->","CPD-11468","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12372","2.1.1.213","(\"PAB1283\")","(\"tRNA (guanine<sup>10</sup>-N<sup>2</sup>)-dimethyltransferase\")","an <i>N</i><sup>2</sup>-methylguanine<sup>10</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","<i>N</i><sup>2</sup>-dimethylguanine<sup>10</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12378","2.1.1.215","(\"trm1\")","(\"tRNA (guanine<sup>26</sup>-<i>N<sup>2</sup></i>guanine<sup>27</sup>-<i>N<sup>2</sup></i>)-dimethyltransferase\")","guanine<sup>26</sup>/guanine<sup>27</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","<i>N</i><sup>2</sup>-methylguanine<sup>26</sup>/guanine<sup>27</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12382","2.1.1.215","(\"trm1\")","(\"tRNA (guanine<sup>26</sup>-<i>N<sup>2</sup></i>guanine<sup>27</sup>-<i>N<sup>2</sup></i>)-dimethyltransferase\")","guanine<sup>26</sup>/guanine<sup>27</sup> in tRNA","+",4,"S-ADENOSYLMETHIONINE","<=>","<i>N</i><sup>2</sup>-dimethylguanine<sup>26</sup>/<i>N</i><sup>2</sup>-dimethylguanine<sup>27</sup>","+",4,"ADENOSYL-HOMO-CYS"]
["RXN-12471","2.1.1.218","(\"TK0422\" \"Saci_1677\")","(\"tRNA (adenine<sup>9</sup>-<i>N</i><sup>1</sup>)-methyltransferase\" \"tRNA (guanine<sup>9</sup>/adenine<sup>9</sup>-<i>N</i><sup>1</sup>)-methyltransferase\")","adenine<sup>9</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","N<sup>1</sup>-methyladenine<sup>9</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12466","2.1.1.220","(\"GCD10\" \"GCD14\")","(\"tRNA (adenine<sup>58</sup>-<i>N</i><sup>1</sup>)-methyltransferase\")","adenine<sup>58</sup> in tRNA","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","N<sup>1</sup>-methyladenine<sup>58</sup> in tRNA"]
["RXN-12160","2.1.1.222",null,null,"a 3-(<i>all-trans</i>-polyrenyl)benzene-1,2-diol","+","S-ADENOSYLMETHIONINE","<=>","a 2-methoxy-6-(<i>all-trans</i>-polyprenyl)phenol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12480","2.1.1.223","(\"yfiC\")","(\"tRNA m<sup>6</sup>A37 methyltransferase\")","S-ADENOSYLMETHIONINE","+","adenine<sup>37</sup> in tRNA<sub>1</sub><sup>val</sup>","<=>","ADENOSYL-HOMO-CYS","+","<i>N</i><sup>6</sup>-methyladenine<sup>37</sup> in tRNA<sub>1</sub><sup>val</sup>"]
["RXN-12463","2.1.1.226","(\"tlyA\")","(\"16S rRNA (cytidine<sup>1409</sup>-2'-<i>O</i>)-methyltransferase [multifunctional]\")","cytidine<sup>1920</sup> in 23S rRNA","+","S-ADENOSYLMETHIONINE","<=>","2'-<i>O</i>-methylcytidine<sup>1920</sup> in 23S rRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-7777","2.1.1.231",null,"(\"flavanone 4'-O-methyltransferase\")","(2<i>S</i>)-naringenin","+","S-ADENOSYLMETHIONINE","-->","CPD-7080","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12772","2.1.1.235",null,null,2,"S-ADENOSYLMETHIONINE","+","dTDP-3-amino-3,6-dideoxy-&alpha;-D-glucopyranose","<=>",2,"ADENOSYL-HOMO-CYS","+","dTDP-D-mycaminose","+",2,"PROTON"]
["RXN-12773","2.1.1.236",null,null,2,"S-ADENOSYLMETHIONINE","+","dTDP-3-amino-3,6-dideoxy-&alpha;-D-galactopyranose","<=>",2,"ADENOSYL-HOMO-CYS","+","dTDP-D-ravidosamine","+",2,"PROTON"]
["TYRAMINE-N-METHYLTRANSFERASE-RXN","2.1.1.27",null,null,"TYRAMINE","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","CPD-391","+","PROTON"]
["2.1.1.34-RXN","2.1.1.34","(\"trmH\")","(\"tRNA (Gm18) 2'-O-methyltransferase\")","a guanosine<sup>18</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","a 2'-O-methylguanosine<sup>18</sup>","+","ADENOSYL-HOMO-CYS"]
["DNA-CYTOSINE-5--METHYLTRANSFERASE-RXN","2.1.1.37","(\"Dnmt1\" \"dcm\")","(\"DNA-cytosine methyltransferase\" \"DNA (cytosine-5) methyltransferase\")","a DNA cytosine","+","S-ADENOSYLMETHIONINE","<=>","a DNA 5-methylcytosine","+","ADENOSYL-HOMO-CYS"]
["MYO-INOSITOL-1-O-METHYLTRANSFERASE-RXN","2.1.1.39",null,null,"S-ADENOSYLMETHIONINE","+","MYO-INOSITOL","<=>","ADENOSYL-HOMO-CYS","+","CPD-1701","+","PROTON"]
["RXN-12616","2.1.1.42","(\"<i>SOMT-9</i>\")","(\"luteolin O-methyltransferase\")","5734-TETRAHYDROXYFLAVONE","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","574-TRIHYDROXY-3-METHOXYFLAVONE","+","PROTON"]
["RXN-3645","2.1.1.46",null,"(\"isoflavone-4'-O-methyltransferase\")","CPD-3141","+","S-ADENOSYLMETHIONINE","-->","BIOCHANIN-A","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["AMINE-N-METHYLTRANSFERASE-RXN","2.1.1.49","(\"INMT\")","(\"indolethylamine N-methyltransferase\")","an amine","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","A-METHYLATED-AMINE"]
["RXN66-82","2.1.1.49","(\"INMT\")","(\"indolethylamine N-methyltransferase\")","NICOTINE","+","S-ADENOSYLMETHIONINE","-->","CPD-3183","+","ADENOSYL-HOMO-CYS"]
["DEOXYCYTIDYLATE-C-METHYLTRANSFERASE-RXN","2.1.1.54",null,null,"DCMP","+","5,10-methylenetetrahydrofolate","<=>","CPD-399","+","7,8-dihydrofolate monoglutamate"]
["RXN-10909","2.1.1.6","(\"Comt\" \"COMT\")","(\"catechol O-methyltransferase, membrane-bound form\" \"catechol <i>O</i>-methyltransferase\")","L-EPINEPHRINE","+","S-ADENOSYLMETHIONINE","-->","CPD-11877","+","ADENOSYL-HOMO-CYS","+",2,"PROTON"]
["RXN-10906","2.1.1.6","(\"COMT\")","(\"catechol O-methyltransferase, membrane-bound form\")","NOREPINEPHRINE","+","S-ADENOSYLMETHIONINE","-->","CPD-11875","+","ADENOSYL-HOMO-CYS","+",2,"PROTON"]
["RXN-10914","2.1.1.6",null,null,"CPD-11878","+","S-ADENOSYLMETHIONINE","-->","CPD-11497","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.61-RXN","2.1.1.61",null,null,"a tRNA","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","tRNA containing 5-methylaminomethyl-2-thiouridylate"]
["RXN-9237","2.1.1.64","(\"COQ3\")","(\"mitochondrial polyprenyldihydroxybenzoate methyltransferase\")","CPD-9873","+","S-ADENOSYLMETHIONINE","-->","CPD-9958","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.66-RXN","2.1.1.66",null,null,"an rRNA","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","2'-<i>O</i>-methyladenosine-containing rRNA"]
["THIOPURINE-S-METHYLTRANSFERASE-RXN","2.1.1.67",null,null,"a thiopurine","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","a thiopurine S-methylether"]
["RXN-8448","2.1.1.69",null,null,"S-ADENOSYLMETHIONINE","+","a 5-hydroxyfurocoumarin","<=>","ADENOSYL-HOMO-CYS","+","a 5- methoxyfurocoumarin"]
["2.1.1.71-RXN","2.1.1.71","(\"Pemt\" \"OPI3\" \"pmtX1\")","(\"phosphatidyl-<i>N</i>-dimethylethanolamine <i>N</i>-methyltransferase [multifunctional]\" \"phospholipid methyltransferase\" \"phosphatidylethanolamine <i>N</i>-methyltransferase\" \"phosphatidyl-N-methylethanolamine N-methyltransferase\" \"phosphatidyl-N-methylethanolamine N-methyltransferase\")","a phosphatidyl-<i>N</i>-methylethanolamine","+","S-ADENOSYLMETHIONINE","-->","a phosphatidyl-<i>N</i>-dimethylethanolamine","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.74-RXN","2.1.1.74",null,null,"a tRNA uridine<sup>54</sup>","+","FADH2","+","5,10-methylenetetrahydrofolate","<=>","a 5-methyluridine<sup>54</sup> in tRNA","+","FAD","+","THF"]
["2.1.1.77-RXN","2.1.1.77","(\"pcm\")","(\"L-isoaspartate protein carboxylmethyltransferase type II\")","S-ADENOSYLMETHIONINE","+","a [protein]-L-&beta;-isoaspartate","-->","ADENOSYL-HOMO-CYS","+","a protein L-&beta;-isoaspartate &alpha;-methyl ester","+","PROTON"]
["HISTAMINE-N-METHYLTRANSFERASE-RXN","2.1.1.8","(\"Hnmt\" \"HNMT\")","(\"histamine <em>N</em>-methyltransferase\" \"histamine <i>N</i>-methyltransferase\")","HISTAMINE","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","N-METHYL-HISTAMINE","+","PROTON"]
["2.1.1.85-RXN","2.1.1.85",null,null,"S-ADENOSYLMETHIONINE","+","a [protein]-L-histidine","<=>","ADENOSYL-HOMO-CYS","+","a protein <i>N<sup>&tau;</sup></i>-methyl-histidine"]
["THIOL-S-METHYLTRANSFERASE-RXN","2.1.1.9",null,"(\"thiol S-methyltransferase\" \"thiol methyltransferase\" \"thiol methyltransferase\" \"thiol methyltransferase\")","a thiol","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","a methyl thioether","+","PROTON"]
["RXN-8095","2.1.1.90","(\"mtaB\")","(\"methanol-5-hydroxybenzimidazolylcobamide Co-methyltransferase\")","METOH","+","a [Co(I) methanol-specific corrinoid protein]","-->","a [methyl-Co(III) methanol-specific corrinoid protein]","+","WATER"]
["RXN-2562","2.1.1.95","(\"G-TMT\" \"slr0089\")","(\"tocopherol methyltransferase\" \"&delta;-tocopherol methyltransferase / &gamma;-tocopherol methyltransferase\")","DELTA-TOCOPHEROL","+","S-ADENOSYLMETHIONINE","-->","BETA-TOCOPHEROL","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11370","2.1.1.98","(\"DPH5\")","(\"diphthine synthase\")","2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE","+","S-ADENOSYLMETHIONINE","-->","2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["THMPT-SER-RXN","2.1.2.-",null,null,"GLY","+","METHYLENETETRAHYDROMETHANOPTERIN","+","WATER","<=>","SER","+","THMPT"]
["GCVT-RXN","2.1.2.10","(\"AMT\" \"gcvT\")","(\"aminomethyltransferase\" \"aminomethyltransferase\")","a [glycine-cleavage complex H protein] <i>N<sup>6</sup></i>-(aminomethyldihydrolipoyl)lysine","+","THF","-->","a [glycine-cleavage complex H protein] <i>N<sup>6</sup></i>-(dihydrolipoyl)lysine","+","AMMONIA","+","5,10-methylenetetrahydrofolate"]
["GART-RXN","2.1.2.2","(\"ade8\" \"purN\")","(\"phosphoribosylglycinamide formyltransferase 1\" \"phosphoribosylglycinamide formyltransferase\")","5-PHOSPHO-RIBOSYL-GLYCINEAMIDE","+","10-FORMYL-THF","<->","5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE","+","THF","+","PROTON"]
["2.1.2.8-RXN","2.1.2.8",null,null,"DCMP","+","5,10-methylenetetrahydrofolate","+","WATER","<=>","DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE","+","THF"]
["RXN-9778","2.1.3.11","(\"argF'\")","(\"<i>N</i>-succinylornithine carbamoyltransferase\")","CARBAMOYL-P","+","N2-SUCCINYLORNITHINE","<=>","Pi","+","CPD-10483","+","PROTON"]
["ASPCARBTRANS-RXN","2.1.3.2","(\"pyrBI\" \"CAD\" \"pyrB\" \"pyrI\")","(\"aspartate transcarbamylase\" \"CAD protein\" \"aspartate transcarbamylase\")","L-ASPARTATE","+","CARBAMOYL-P","<->","CARBAMYUL-L-ASPARTATE","+","Pi","+","PROTON"]
["RXN-8810","2.1.3.7","(\"cmcH\")","(\"3-hydroxymethylcephem <i>O</i>-carbamoyltransferase\")","DEACETYLCEPHALOSPORIN-C","+","CARBAMOYL-P","-->","CPD-9124","+","Pi"]
["2.1.4.2-RXN","2.1.4.2","(\"strB1\")","(\"L-arginine:inosamine-phosphate amidinotransferase\")","ARG","+","CPD-180","-->","CPD-7167","+","L-ORNITHINE"]
["2TRANSKETO-RXN","2.2.1.1","(\"tktA\" \"tktA\" \"tktB\" \"tktA\")","(\"transketolase I\" \"transketolase II\" \"transketolase\" \"transketolase\")","ERYTHROSE-4P","+","XYLULOSE-5-PHOSPHATE","<->","FRUCTOSE-6P","+","GAP"]
["TRANSALDOL-RXN","2.2.1.2","(\"talB\")","(\"transaldolase B\")","GAP","+","D-SEDOHEPTULOSE-7-P","<->","FRUCTOSE-6P","+","ERYTHROSE-4P"]
["2-HYDROXY-3-OXOADIPATE-SYNTHASE-RXN","2.2.1.5","(\"Rv1248c\")","(\"2-hydroxy-3-oxoadipate synthase\")","2-KETOGLUTARATE","+","GLYOX","+","PROTON","<=>","CPD-621","+","CARBON-DIOXIDE"]
["2.5.1.64-RXN","2.2.1.9","(\"menD\" \"menD\" \"menD\" \"menD\")","(\"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\" \"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\" \"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\" \"2-oxoglutarate decarboxylase [multifunctional]\" \"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\")","ISOCHORISMATE","+","2-KETOGLUTARATE","+","PROTON","-->","CPD-9924","+","CARBON-DIOXIDE"]
["RXN-12361","2.3.1.-","(\"AT2G04540\")","(\"&beta;-ketoacyl-ACP synthase\")",2,"a malonyl-[acp]","-->","an acetoacetyl-[acp]","+",2,"CARBON-DIOXIDE","+","a holo-[acp]"]
["RXN-11257","2.3.1.-","(\"At2G19070\")","(\"spermidine hydroxycinnamoyl transferase\")",3,"P-COUMAROYL-COA","+","SPERMIDINE","-->","CPD-12212","+",3,"CO-A","+",3,"PROTON"]
["RXN-8458","2.3.1.-","(\"BAS\" \"PKS4\")","(\"benzalacetone synthase\" \"benzalacetone synthase\" \"benzalacetone synthase\")","P-COUMAROYL-COA","+","MALONYL-COA","+","WATER","+","PROTON","-->","CPD-8636","+",2,"CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-7826","2.3.1.-","(\"CHS\" \"VPS\")","(\"phlorisobutyrophenone synthase / phlorisovalerophenone synthase\" \"naringenin chalcone synthase\")","ISOVALERYL-COA","+",3,"MALONYL-COA","+",2,"PROTON","<=>","CPD-7147","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-11225","2.3.1.-","(\"CURS3\")","(\"curcumin synthase\")","CPD-12180","+","P-COUMAROYL-COA","+","WATER","-->","CPD-12187","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-12668","2.3.1.-","(\"CUS\")","(\"curcuminoid synthase\")","P-COUMAROYL-COA","+","CPD0-2106","+","WATER","-->","p-coumaroylhexanoylmethane","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-11221","2.3.1.-","(\"DCS\")","(\"diketide-CoA synthase\")","FERULOYL-COA","+","MALONYL-COA","+","PROTON","-->","CPD-12180","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-7697","2.3.1.-","(\"FAE1\" \"KCS1\" \"CER6\" \"FAE1\")","(\"3-ketoacyl-CoA synthase\" \"3-ketoacyl-CoA synthase\" \"3-ketoacyl-CoA synthase\" \"3-ketoacyl-CoA synthase\")","a long-chain 2,3,4-saturated fatty acyl CoA","+","MALONYL-COA","-->","a long-chain 3-oxoacyl-CoA","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-10060","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","a 3-oxo-cerotoyl-[acp]","+","NADPH","-->","a (R)-3-hydroxycerotoyl-[acp]","+","NADP"]
["RXN1G-508","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","a 3-oxo-lignoceroyl-[acp]","+","NADPH","-->","a (R)-3-hydroxylignoceroyl-[acp]","+","NADP"]
["RXN1G-488","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","a trans-docos-2-enoyl-[acp]","+","NADH","-->","a behenoyl-[acp]","+","NAD"]
["RXN1G-574","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","an arachidoyl-[acp]","+","CO-A","-->","CPD1G-567","+","a holo-[acp]"]
["RXN1G-1633","2.3.1.-","(\"fbpA\" \"fbpB\" \"fbpC\")","(\"antigen 85C\" \"antigen 85B\" \"antigen 85A\")","a mycobacterial arabinogalactan","+","CPD1G-1344","-->","CPD1G-1531","+","TREHALOSE"]
["RXN1G-1634","2.3.1.-","(\"fbpA\" \"fbpB\" \"fbpC\")","(\"antigen 85C\" \"antigen 85B\" \"antigen 85A\")","a mycobacterial arabinogalactan","+","CPD1G-1345","-->","CPD1G-1532","+","TREHALOSE"]
["FTRMBARK-RXN","2.3.1.-","(\"ftr\")","(\"formylmethanofuran:H<SUB>4</SUB>SPT formyltransferase\")","CPD-22","+","methanofuran","+",4,"PROTON","<->","formyl-methanofuran","+","CPD-8"]
["PALMITOTRANS-RXN","2.3.1.-","(\"lpxP\")","(\"palmitoleoyl acyltransferase\")","a palmitoleoyl-[acp]","+","KDO2-LIPID-IVA","<->","KDO2-PALMITOLEOYL-LIPID-IVA","+","a holo-[acp]"]
["RXN-12914","2.3.1.-","(\"oleA3\" \"oleA2\" \"oleA1\")","(\"8,8a-deoxyoleandolide synthase\")","ACETYL-COA","+",6,"D-METHYL-MALONYL-COA","+",6,"NADPH","+",12,"PROTON","-->","8,8a-deoxyoleandolide","+",6,"CARBON-DIOXIDE","+",6,"NADP","+",7,"CO-A","+","WATER"]
["RXN-10687","2.3.1.-","(\"OLS\")","(\"olivetol synthase\")","HEXANOYL-COA","+",3,"MALONYL-COA","+",3,"PROTON","-->","CPD-11505","+",4,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-7645","2.3.1.-","(\"PDCHSX\" \"PSCHS\" \"SbCHS2\")","(\"chalcone synthase\" \"chalcone synthase\" \"pinocembrin chalcone synthase\")",3,"MALONYL-COA","+","CINNAMOYL-COA","+",3,"PROTON","-->","CPD-6993","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-7997","2.3.1.-","(\"PfAT208\")","(\"anthocyanin 3-aromatic acyltransferase\")","PELARGONIDIN-3-GLUCOSIDE-CMPD","+","CAFFEOYL-COA","-->","CPD-7383","+","CO-A"]
["RXN-10733","2.3.1.-","(\"PKS3\")","(\"aloesone synthase\")",7,"MALONYL-COA","+",6,"PROTON","-->","CPD-11554","+",7,"CARBON-DIOXIDE","+",7,"CO-A","+","WATER"]
["RXN-9591","2.3.1.-","(\"plsY\")","(\"acyl phosphate:glycerol-3-phosphate acyltransferase\")","GLYCEROL-3P","+","an acyl phosphate","-->","a 1-acyl-<i>sn</i>-glycerol-3-phosphate","+","Pi"]
["TDPFUCACTRANS-RXN","2.3.1.-","(\"rffC\")","(\"dTDP-fucosamine acetyltransferase\")","TDP-D-FUCOSAMINE","+","ACETYL-COA","-->","TDP-FUC4NAC","+","CO-A","+","PROTON"]
["RXN-8716","2.3.1.-",null,"(\"&beta;-glucogallin dikisgalloylglucose <i>O</i>-galloyltransferase\")","1-O6-O-DIGALLOYL-BETA-D-GLUCOSE","+","1-O-GALLOYL-BETA-D-GLUCOSE","-->","CPD-8947","+","GLC"]
["RXN-8726","2.3.1.-",null,"(\"&beta;-glucogallin: 3-<i>O</i>-digalloyl-1,2,4,6-tetra-<i>O</i>-galloylglucose 3-<i>O</i>-galloyltransferase\" \"&beta;-glucogallin: hexagalloylglucose 3-<i>O</i>-galloyltransferase\")","CPD-8954","+","1-O-GALLOYL-BETA-D-GLUCOSE","-->","CPD-8957","+","GLC"]
["RXN-8724","2.3.1.-",null,"(\"&beta;-glucogallin: 3-<i>O</i>-trigalloyl-1,2,4,6-tetra-<i>O</i>-galloylglucose <i>O</i>-galloyltransferase\")","CPD-8953","+","1-O-GALLOYL-BETA-D-GLUCOSE","-->","CPD-8955","+","GLC"]
["DIGLUCOACETYL-DOCOSANOATE-ACETYL-RXN","2.3.1.-",null,"(\"acetyl-CoA:13-sophorosyloxydocosanoic acid acetyltransferase\")","DIGLUCOACETYL-DOCOSANOATE","+","ACETYL-COA","-->","DIGLUCODIACETYL-DOCOSANOATE","+","CO-A"]
["RXN-11132","2.3.1.-",null,"(\"ginsenoside &beta;- glucosidase\" \"ginsenosidase\")","CPD-9250","+","WATER","-->","CPD-9249","+","GLC"]
["RXN-8032","2.3.1.-",null,null,"3-OXOPIMELOYL-COA","+","CO-A","-->","GLUTARYL-COA","+","ACETYL-COA"]
["RXN-11921","2.3.1.-",null,null,"5-methyl-3-oxo-4-hexenoyl-CoA","+","CO-A","-->","3-METHYL-CROTONYL-COA","+","ACETYL-COA"]
["HYDROGEN-SULFIDE-S-ACETYLTRANSFERASE-RXN","2.3.1.10",null,null,"HS","+","ACETYL-COA","<=>","CPD-435","+","CO-A","+","PROTON"]
["2.3.1.103-RXN","2.3.1.103",null,"(\"sinapoylglucose:sinapoylglucose <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:sinapoylglucose <i>O</i>-sinapoyltransferase\")",2,"1-O-SINAPOYL-BETA-D-GLUCOSE","-->","12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE","+","GLC"]
["TUBULIN-N-ACETYLTRANSFERASE-RXN","2.3.1.108",null,null,"an [&alpha;-tubuline]-L-lysine","+","ACETYL-COA","<=>","an [&alpha;-tubulin]-N<sup>6</sup>-acetyl-L-lysine","+","CO-A"]
["ARGININE-N-SUCCINYLTRANSFERASE-RXN","2.3.1.109","(\"aruF\" \"aruG\" \"astA\")","(\"arginine succinyltransferase\" \"ornithine succinyltransferase / arginine succinyltransferase\")","ARG","+","SUC-COA","-->","CPD-421","+","CO-A","+","PROTON"]
["RXN-8713","2.3.1.110","(\"THT\")","(\"tyramine N-hydroxycinnamoyltransferase\" \"tyramine N-hydroxycinnamoyltransferase\" \"tyramine N-hydroxycinnamoyltransferase\" \"tyramine hydroxycinnamoyltransferase\")","TYRAMINE","+","CINNAMOYL-COA","-->","CPD-8941","+","CO-A","+","PROTON"]
["2.3.1.114-RXN","2.3.1.114",null,null,"34-DICHLOROANILINE","+","MALONYL-COA","<=>","N-34-DICHLOROPHENYLMALONATE","+","CO-A"]
["RXN-4204","2.3.1.115",null,"(\"isoflavone-7-O-glucoside-6''-O-malonyltransferase\")","CPD-4122","+","MALONYL-COA","+","ATP","+","WATER","-->","CPD-4123","+","AMP","+","PPI","+","CO-A","+","PROTON"]
["RXN-4320","2.3.1.115",null,"(\"isoflavone-7-O-glucoside-6''-O-malonyltransferase\")","CPD-4222","+","MALONYL-COA","+","ATP","+","WATER","-->","CPD-4223","+","AMP","+","PPI","+","CO-A","+","PROTON"]
["2.3.1.118-RXN","2.3.1.118","(\"nhoA\")","(\"N-hydroxyarylamine O-acetyltransferase\")","an <i>N</i>-hydroxy-arylamine","+","ACETYL-COA","<->","an <i>N</i>-acetoxyarylamine","+","CO-A"]
["DIHYDLIPACETRANS-RXN","2.3.1.12",null,null,"ACETYL-COA","+","DIHYDROLIPOAMIDE","<=>","S-ACETYLDIHYDROLIPOAMIDE","+","CO-A"]
["2.3.1.125-RXN","2.3.1.125",null,null,"an acyl-CoA","+","1-<i>O</i>-alkyl-2-acetyl-<i>sn</i>-glycerol","<=>","a 1-<i>O</i>-alkyl-2-acetyl-3-acyl-<i>sn</i>-glycerol","+","CO-A"]
["2.3.1.126-RXN","2.3.1.126",null,null,"THREO-DS-ISO-CITRATE","+","CAFFEOYL-COA","<=>","CPD-162","+","CO-A"]
["2.3.1.130-RXN","2.3.1.130",null,null,"FERULOYL-COA","+","D-GALACTARATE","<=>","CPD-413","+","CO-A"]
["GALACTOLIPID-O-ACYLTRANSFERASE-RXN","2.3.1.134",null,null,2,"a monogalactosyldiacylglycerol","<=>","a mono-&beta;-D-galactosylacylglycerol","+","an acylmono-&beta;-D-galactosyldiacylglycerol"]
["2.3.1.138-RXN","2.3.1.138",null,null,"PUTRESCINE","+","CAFFEOYL-COA","<=>","CPD-411","+","CO-A","+","PROTON"]
["ECDYSONE-O-ACYLTRANSFERASE-RXN","2.3.1.139",null,null,"ECDYSONE","+","PALMITYL-COA","<=>","CPD-429","+","CO-A"]
["GLYCOPROTEIN-O-FATTY-ACYLTRANSFERASE-RXN","2.3.1.142",null,null,"CPD-8582","+","PALMITYL-COA","<=>","CPD-8583","+","CO-A"]
["2.3.1.147-RXN","2.3.1.147",null,null,"ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE","+","1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PCHOL","<=>","a 1-alkyl-<i>sn</i>-glycero-3-phosphocholine","+","1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH"]
["RXN-1381","2.3.1.15","(\"GPAT2\" \"GPAT8\" \"plsB\")","(\"glycerol-3-phosphate acyltransferase\" \"glycerol-3-phosphate O-acyltransferase\" \"cytoplasmic glycerol-3-phosphate acyltransferase\")","a long-chain acyl-CoA","+","GLYCEROL-3P","-->","a 1-acyl-<i>sn</i>-glycerol-3-phosphate","+","CO-A"]
["2.3.1.150-RXN","2.3.1.150","(\"SALAT\")","(\"salutaridinol-7-O-acetyltransferase\")","SALUTARIDINOL","+","ACETYL-COA","-->","7-O-ACETYLSALUTARIDINOL","+","CO-A"]
["RXN-8233","2.3.1.153","(\"pGAT4\")","(\"anthocyanin 5-aromatic acyltransferase\")","CPD-7139","+","CAFFEOYL-COA","-->","CPD-7960","+","CO-A"]
["2.3.1.156-RXN","2.3.1.156","(\"VPS\" \"CHS\")","(\"naringenin chalcone synthase\" \"phlorisobutyrophenone synthase / phlorisovalerophenone synthase\")","ISOVALERYL-COA","+",3,"MALONYL-COA","+",3,"PROTON","-->","3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["2.3.1.159-RXN","2.3.1.159","(\"AIG\" \"Acs2\")","(\"acridone synthase\" \"acridone synthase\")","<i>N</i>-methylanthraniloyl-CoA","+",3,"MALONYL-COA","-->",3,"CARBON-DIOXIDE","+","13-DIHYDROXY-N-METHYLACRIDONE","+",4,"CO-A"]
["RXN-12565","2.3.1.16","(\"bktB\")","(\"&beta;-ketothiolase\" \"&beta;-ketoadipyl CoA thiolase\" \"OPC4-3-ketoacyl-CoA thiolase [multifunctional]\" \"peroxisomal 3-ketoacyl-CoA thiolase\" \"mitochondrial 3-ketoacyl-CoA thiolase\" \"fatty acid oxidation complex, &beta; component\" \"Fad I component of anaerobic fatty acid oxidation complex\")","ACETYL-COA","+","butanoyl-CoA","-->","3-oxohexanoyl-CoA","+","CO-A"]
["RXN0-6512","2.3.1.16","(\"paaJ\" \"paaJ\")","(\"&beta;-ketoadipyl-CoA thiolase\" \"&beta;-ketoadipyl-CoA thiolase\")","3-oxo-5,6-dehydrosuberyl-CoA","+","CO-A","-->","2,3-dehydroadipyl-CoA","+","ACETYL-COA"]
["2.3.1.162-RXN","2.3.1.162","(\"TAT\")","(\"taxadien-5-&alpha;-ol O-acetyltransferase\" \"taxadienol acetyl transferase\")","TAXA-42011-DIEN-5A-OL","+","ACETYL-COA","<->","TAXA-42011-DIEN-5-ALPHA-YL-ACETATE","+","CO-A"]
["2.3.1.165-RXN","2.3.1.165",null,"(\"6-methylsalicylate synthase\")","ACETYL-COA","+",3,"MALONYL-COA","+","NADPH","+",3,"PROTON","<=>","CPD-637","+",3,"CARBON-DIOXIDE","+","NADP","+",4,"CO-A","+","WATER"]
["2.3.1.166-RXN","2.3.1.166","(\"2&alpha;-O-benzoyltransferase\")","(\"taxane 2&alpha;-O-benzoyltransferase\")","10-DEACETYL-2-DEBENZOYLBACCATIN-III","+","BENZOYLCOA","-->","10-DEACETYLBACCATIN-III","+","CO-A"]
["ACETYLSYNCLTH-RXN","2.3.1.169","(\"acsB\" \"acsA\" \"cdhC1\")","(\"&beta; subunit of acetyl-CoA decarbonylase/synthase\" \"carbon monoxide dehydrogenase / acetyl-CoA synthase\")","ACETYL-COA","+","a [Co(I) corrinoid Fe-S protein]","<->","CARBON-MONOXIDE","+","a [methyl-Co(III) corrinoid Fe-S protein]","+","CO-A"]
["2.3.1.171-RXN","2.3.1.171",null,null,"MALONYL-COA","+","an anthocyanidin-3-<i>O</i>-&beta;-D-glucoside","<=>","an anthocyanidin-3-<i>O</i>-(6-<i>O</i>-malonyl-&beta;-D-glucoside)","+","CO-A"]
["RXN-3641","2.3.1.174","(\"pcaF\" \"pcaF\" \"paaJ\" \"paaJ\")","(\"&beta;-ketoadipyl-CoA thiolase\" \"&beta;-ketoadipyl-CoA thiolase\" \"&beta;-ketoadipyl CoA thiolase\" \"&beta;-ketoadipyl CoA thiolase\")","SUC-COA","+","ACETYL-COA","<--","3-KETO-ADIPYL-COA","+","CO-A"]
["RXN-10086","2.3.1.174",null,null,"CPD-9407","+","ACETYL-COA","<--","CPD-10832","+","CO-A"]
["2.3.1.176-RXN","2.3.1.176",null,null,"CPD-202","+","PROPIONYL-COA","<=>","CPD-7257","+","CO-A"]
["RXN1G-1015","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta11,29-C48:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta13,31-3-oxo-C50:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-94","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta15,33-C52:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta17,35-3-oxo-C54:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-883","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta17,29-C48:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta19,31-3-oxo-C50:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-89","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta5,17-C36:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta7,19-3-oxo-C38:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-818","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta9,27-C46:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta11,29-3-oxo-C48:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN-7743","2.3.1.182","(\"cimA\" \"cimA\")","(\"(R)-citramalate synthase\" \"(R)-citramalate synthase\")","ACETYL-COA","+","PYRUVATE","+","WATER","-->","CPD-31","+","CO-A","+","PROTON"]
["RXN-9382","2.3.1.183","(\"bar\")","(\"demethyl-phosphinothricin <i>N</i>-acetyltransferase\")","phosphinothricin","+","ACETYL-COA","<=>","CPD-9999","+","CO-A","+","PROTON"]
["RXN-10024","2.3.1.184","(\"rhlI\")","(\"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\")","a butyryl-[acp]","+","S-ADENOSYLMETHIONINE","<=>","a holo-[acp]","+","5-METHYLTHIOADENOSINE","+","CPD-10784"]
["RXN-9295","2.3.1.186",null,null,"an acyl-CoA","+","PSEUDOTROPINE","<=>","an <i>O</i>-acylpseudotropine","+","CO-A","+","PROTON"]
["PHOSPHATE-BUTYRYLTRANSFERASE-RXN","2.3.1.19","(\"ptb\")","(\"phosphotransbutyrylase\")","butanoyl-CoA","+","Pi","<->","butanoyl phosphate","+","CO-A"]
["RXN-9718","2.3.1.190","(\"acoB\" \"acoA\" \"acoC\" \"acoL\")","(\"acetoin dehydrogenase complex\")","acetoin","+","NAD","+","CO-A","-->","ACETALD","+","ACETYL-COA","+","NADH","+","PROTON"]
["RXN-11852","2.3.1.195","(\"AT3G03480\")","(\"acetyl CoA:(Z)-3-hexen-1-ol acetyltransferase\")","ACETYL-COA","+","(3Z)-hex-3-en-ol","-->","(3<i>Z</i>)-hex-3-en-1-yl acetate","+","CO-A"]
["CARNITINE-O-PALMITOYLTRANSFERASE-RXN","2.3.1.21","(\"CPT1A\")","(\"carnitine <i>O</i>-palmitoyltransferase 1, liver isoform\")","CARNITINE","+","PALMITYL-COA","<=>","CPD-419","+","CO-A"]
["STEROL-O-ACYLTRANSFERASE-RXN","2.3.1.26",null,null,"an acyl-CoA","+","CHOLESTEROL","<=>","a cholesterol ester","+","CO-A"]
["CORTISOL-O-ACETYLTRANSFERASE-RXN","2.3.1.27",null,null,"CORTISOL","+","ACETYL-COA","<=>","CPD-417","+","CO-A"]
["HOMOSERINE-O-ACETYLTRANSFERASE-RXN","2.3.1.31","(\"met2\" \"metX\" \"metX\")","(\"homoserine <i>O</i>-acetyltransferase\" \"homoserine <i>O</i>-acetyltransferase\" \"homoserine <i>O</i>-acetyltransferase\" \"homoserine <i>O</i>-acetyltransferase\")","HOMO-SER","+","ACETYL-COA","<->","CPD-667","+","CO-A"]
["GLUTAMATE-N-ACETYLTRANSFERASE-RXN","2.3.1.35","(\"argJ\" \"ECM40\")","(\"acetylornithine acetyltransferase\" \"ornithine acetyltransferase / <i>N</i>-acetylglutamate synthase\")","GLT","+","N-ALPHA-ACETYLORNITHINE","-->","ACETYL-GLU","+","L-ORNITHINE"]
["MALONYL-COA-ACP-TRANSACYL-RXN","2.3.1.39","(\"Fab D\" \"FASN\" \"FAS1\" \"fabD\" \"fabD\")","(\"malonyl-CoA-ACP transacylase\" \"malonyl-CoA:ACP transacylase\" \"acyl-carrier-protein S-malonyltransferase\" \"fatty acid synthase, &beta; subunit\" \"fatty acid synthase\" \"[acyl-carrier protein] S-malonyltransferase\")","a holo-[acp]","+","MALONYL-COA","+","PROTON","<->","a malonyl-[acp]","+","CO-A"]
["GLUCOSAMINEPNACETYLTRANS-RXN","2.3.1.4","(\"GNA1\" \"Gnpnat1\" \"GNA\")","(\"glucosamine 6-phosphate <i>N</i>-acetylase\" \"glucosamine-6-phosphate <i>N</i>-acetyltransferase 1\" \"glucosamine-6-phosphate <i>N</i>-acetyltransferase 1\")","D-GLUCOSAMINE-6-P","+","ACETYL-COA","-->","N-ACETYL-D-GLUCOSAMINE-6-P","+","CO-A","+","PROTON"]
["RXN1G-460","2.3.1.41","(\"fabH\")","(\"3-oxoacyl-[acyl carrier protein] synthase III\")","CPD1G-567","+","a malonyl-[acp]","-->","a 3-oxo-behenoyl-[acp]","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-9653","2.3.1.41","(\"FASN\")","(\"fatty acid synthase\")","a dodecanoyl-[acp]","+","MALONYL-COA","+","PROTON","-->","a 3-oxo-myristoyl-[acp]","+","CARBON-DIOXIDE","+","CO-A"]
["RXN1G-324","2.3.1.41","(\"kasA\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis-delta13-C32:1-[acp]","+","a malonyl-[acp]","-->","a cis-delta15-3-oxo-C34:1-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-840","2.3.1.41","(\"kasA\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis-delta15-C34:1-[acp]","+","a malonyl-[acp]","-->","a cis-delta17-3-oxo-C36:1-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-138","2.3.1.41","(\"kasA\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis-delta9-C28:1-[acp]","+","a malonyl-[acp]","-->","a cis-delta11-3-oxo-C30:1-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN-9523","2.3.1.41","(\"KASI\" \"fas\" \"fabB\")","(\"KASI\" \"enoyl-[acp] reductase\" \"3-oxoacyl-[acyl-carrier-protein] synthase I, chloroplastic\")","a hexanoyl-[acp]","+","a malonyl-[acp]","-->","a 3-oxo-octanoyl-[acp]","+","CARBON-DIOXIDE","+","a holo-[acp]"]
["2.3.1.42-RXN","2.3.1.42",null,null,"an acyl-CoA","+","DIHYDROXY-ACETONE-PHOSPHATE","<=>","an acylglycerone phosphate","+","CO-A"]
["2.3.1.43-RXN","2.3.1.43",null,null,"a sterol","+","a phosphatidylcholine","<=>","a 2-lysophosphatidylcholine","+","a steryl-ester"]
["HOMSUCTRAN-RXN","2.3.1.46","(\"metA\")","(\"homoserine <i>O</i>-succinyltransferase\")","HOMO-SER","+","SUC-COA","-->","O-SUCCINYL-L-HOMOSERINE","+","CO-A"]
["ARYLAMINE-N-ACETYLTRANSFERASE-RXN","2.3.1.5",null,null,"an arylamine","+","ACETYL-COA","<=>","N-ACETYLARYLAMINE","+","CO-A"]
["RXN0-5514","2.3.1.51","(\"plsC\")","(\"1-acylglycerol-3-phosphate acyltransferase\" \"lysophosphatidate acyltransferase\" \"1-acylglycerol-3-phosphate O-acyltransferase\")","a 2,3,4-saturated 2-lysophosphatidate","+","a 2,3,4-saturated fatty acyl-[acp]","-->","a 2,3,4-saturated L-phosphatidate","+","a holo-[acp]"]
["2-ACYL2.3.1.15-RXN","2.3.1.52",null,null,"an acyl-CoA","+","a 1-lysophosphatidate","<=>","a 1,2-diacyl-<i>sn</i>-glycerol-3-phosphate","+","CO-A"]
["RXN-9939","2.3.1.57","(\"SAT1\")","(\"spermidine/spermine <i>N<sup>1</sup></i>-acetyltransferase 1\" \"spermidine acetyltransferase\")","SPERMINE","+","ACETYL-COA","-->","N1-ACETYLSPERMINE","+","CO-A","+","PROTON"]
["GENTAMICIN-2-N-ACETYLTRANSFERASE-RXN","2.3.1.59",null,null,"GENTAMICIN-C1A","+","ACETYL-COA","<=>","N2-ACETYLGENTAMICIN-C1A","+","CO-A","+","PROTON"]
["2.3.1.63-RXN","2.3.1.63",null,null,"an acyl-CoA","+","a 1-alkyl-<i>sn</i>-glycero-3-phosphocholine","<=>","a 1-organyl-2-acyl-<i>sn</i>-glycero-3-phosphocholine","+","CO-A"]
["AGMATINE-N4-COUMAROYLTRANSFERASE-RXN","2.3.1.64","(\"ACT\")","(\"agmatine coumaroyltransferase\")","P-COUMAROYL-COA","+","AGMATHINE","-->","N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID","+","CO-A","+","PROTON"]
["GLYCINE-N-CHOLOYLTRANSFERASE-RXN","2.3.1.65","(\"Baat\")","(\"bile acid-CoA:amino acid <i>N</i>-acyltransferase\")","CPD-202","+","GLY","-->","GLYCOCHOLIC_ACID","+","CO-A","+","PROTON"]
["CARNITINE-O-ACETYLTRANSFERASE-RXN","2.3.1.7","(\"Crat\")","(\"carnitine <i>O</i>-acetyltransferase\")","CARNITINE","+","ACETYL-COA","<->","O-ACETYLCARNITINE","+","CO-A"]
["RXNQT-4193","2.3.1.75","(\"AT5G37300\")","(\"wax ester synthase\")","a very long chain alcohol","+","a long-chain acyl-CoA","-->","a wax ester","+","CO-A"]
["RXN-12639","2.3.1.75","(\"atfA\")","(\"wax ester synthase/acyl-CoA diacylglycerol acyltransferase bifunctional enzyme\")","a long-chain acyl-CoA","+","a short-chain alcohol","-->","a long-chain ester","+","CO-A"]
["2.3.1.78-RXN","2.3.1.78",null,null,"&alpha;-D-glucosaminide-[heparan sulfate]","+","ACETYL-COA","<=>","<i>N</i>-acetyl-&alpha;-D-glucosaminide-[heparan sulfate]","+","CO-A"]
["AMINOGLYCOSIDE-N6-ACETYLTRANSFERASE-RXN","2.3.1.82",null,null,"CPD-4822","+","ACETYL-COA","<=>","N6-ACETYLKANAMYCIN-B","+","CO-A","+","PROTON"]
["ALCOHOL-O-ACETYLTRANSFERASE-RXN","2.3.1.84",null,null,"an alcohol","+","ACETYL-COA","<=>","an acetic ester","+","CO-A"]
["FATTY-ACID-SYNTHASE-RXN","2.3.1.85","(\"FASN\")","(\"fatty acid synthase\")","ACETYL-COA","+","n ","MALONYL-COA","+","2n NADPH","+","2n H+","<=>","a long-chain fatty acid","+","n ","CARBON-DIOXIDE","+","2n NADP+","+","(n+1) coenzyme A"]
["RXN1G-4143","2.3.1.86","(\"fadD32\")","(\"acyl-CoA synthetase\")","a trans-keto-C61-meroacyl-[acp]","+","ATP","-->","a <i>trans</i>-keto-meroacyl-AMP","+","ADP","+","Pi","+","a holo-[acp]"]
["PEPTIDE-ALPHA-N-ACETYLTRANSFERASE-RXN","2.3.1.88",null,null,"ACETYL-COA","+","a peptide","<=>","an <i>N</i><sup>&alpha;</sup>-acetyl-peptide","+","CO-A"]
["2.3.1.90-RXN","2.3.1.90",null,"(\"&beta;-glucogallin <i>O</i>-galloyltransferase\")",2,"1-O-GALLOYL-BETA-D-GLUCOSE","-->","1-O6-O-DIGALLOYL-BETA-D-GLUCOSE","+","GLC"]
["2.3.1.91-RXN","2.3.1.91","(\"SNG2\" \"BnSCT\")","(\"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\")","1-O-SINAPOYL-BETA-D-GLUCOSE","+","CHOLINE","-->","O-SINAPOYLCHOLINE","+","GLC"]
["GLYCOPROTEIN-N-PALMITOYLTRANSFERASE-RXN","2.3.1.96",null,null,"a glycoprotein","+","PALMITYL-COA","<=>","a  palmitoylglycoprotein","+","CO-A","+","WATER"]
["RXN-12011","2.3.2.-","(\"dhpH\")","(\"1-amino-2-phosphorylethylphosphonate leucinyltransferase\")","1-amino-2-phosphorylethylphosphonate","+","L-leucyl-tRNA<SUP>leu</SUP>","-->","[1-(2-amino-4-methylpentanamido)ethenyl]phosphonate","+","Pi","+","tRNA<SUP>leu</SUP>"]
["2.3.2.1-RXN","2.3.2.1",null,null,"a D-glutamyl-peptide","+","GLUTAMIDE","<=>","a 5-glutamyl-D-glutamyl-peptide","+","AMMONIA"]
["D-GLUTAMYLTRANSFERASE-RXN","2.3.2.1",null,null,"GLUTAMIDE","+","D-GLT","<=>","AMMONIA","+","GAMMA-GLUTAMYL-D-GLUTAMATE","+","PROTON"]
["2.3.2.13-RXN","2.3.2.13",null,null,"an alkylamine","+","a [protein]-L-glutamine","<=>","AMMONIA","+","a protein-<i>N<sup>5</sup></i>-alkylglutamine"]
["RXN-11296","2.3.2.17","(\"femA\")","(\"<i>N</i>-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(glycine)-D-alanyl-D-alanine-diphosphoundecaprenyl-<i>N</i>-acetylglucosamine:glycine transferase\")","<i>N</i>-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(<i>N</i><sup>6</sup>-glycyl)-D-alanyl-D-alanine-diphospho-undecaprenyl-<i>N</i>-acetylglucosamine","+",2,"glycyl-tRNA<SUP>gly</SUP>","-->","CPD-12243","+",2,"tRNA<SUP>gly</SUP>"]
["RXN-9157","2.3.2.2",null,"(\"hypoglycin A gamma-glutamyl transpeptidase\")","CPD-9699","+","GLUTATHIONE","-->","CPD-9700","+","CYS-GLY"]
["LYSYLTRANSFERASE-RXN","2.3.2.3","(\"BC1465\")","(\"lysyltransferase\")","an L-1-phosphatidyl-glycerol","+","L-lysyl-tRNA<SUP>lys</SUP>","<=>","3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL","+","tRNA<SUP>lys</SUP>"]
["ARGINYLTRANSFERASE-RXN","2.3.2.8",null,null,"a protein","+","L-arginyl-tRNA<SUP>arg</SUP>","<=>","a [protein]-L-arginine","+","tRNA<SUP>arg</SUP>"]
["RXNQT-4169","2.3.3.-","(\"MAM3\")","(\"methylthioalkylmalate synthase\")","CPDQT-28","+","ACETYL-COA","+","WATER","-->","CPDQT-33","+","CO-A","+","PROTON"]
["HYDGLUTSYN-RXN","2.3.3.11",null,"(\"2-hydroxyglutarate synthase\")","PROPIONYL-COA","+","GLYOX","+","WATER","<->","2-hydroxyglutarate","+","CO-A","+","PROTON"]
["3-PROPYLMALATE-SYNTHASE-RXN","2.3.3.12",null,null,"PENTANOYLCOA-CPD","+","GLYOX","+","WATER","<=>","CPD-52","+","CO-A","+",4,"PROTON"]
["DECYLCITRATE-SYNTHASE-RXN","2.3.3.2",null,null,"OXALACETIC_ACID","+","LAUROYLCOA-CPD","+","WATER","<=>","HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE","+","CO-A","+","PROTON"]
["3-ETHYLMALATE-SYNTHASE-RXN","2.3.3.7",null,null,"GLYOX","+","butanoyl-CoA","+","WATER","<=>","CPD-1130","+","CO-A","+","PROTON"]
["RXN0-5122","2.4.-.-","(\"waaQ\")","(\"lipopolysaccharide core heptosyl transferase III\")","glucosyl-(heptosyl)<sub>2</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ADP-L-GLYCERO-D-MANNO-HEPTOSE","-->","glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ADP","+","PROTON"]
["RXN-8270","2.4.1.-","(\"<i>UGT73B2</i>\")","(\"flavonol 3-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD1F-453","-->","CPD-8034","+","UDP"]
["RXN-8355","2.4.1.-","(\"<i>UGT73C6</i>\")","(\"UDP-glucose:flavonol-3-<i>O</i>-glycoside-7-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-8141","<=>","CPD-8144","+","UDP","+","PROTON"]
["RXN-1802","2.4.1.-","(\"6G-FFT\")","(\"fructan:fructan 6G-fructosyltransferase\")","1-KESTOTRIOSE","+","SUCROSE","-->","6G-KESTOTETRAOSE","+","SUCROSE"]
["RXN-11659","2.4.1.-","(\"AT2G43820\")","(\"salicylic acid / benzoic acid glucosyltransferase\")","CPD-110","+","UDP-GLUCOSE","-->","salicylate &beta;-D-glucose ester","+","UDP"]
["RXN3O-581","2.4.1.-","(\"AUR1\")","(\"IPC synthase\")","an &alpha; hydroxyphytoceramide","+","an inositol phosphate","-->","IPC"]
["RXN-8481","2.4.1.-","(\"cDOPA5GT\" \"cDOPA5GT\")","(\"UDPG:cyclo-DOPA 5-O-glucosyltransferase\" \"UDPG:cyclo-DOPA 5-O-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-8652","-->","CPD-8656","+","UDP","+","PROTON"]
["RXN-12933","2.4.1.-","(\"eryBV\")","(\"dTDP-L-mycarosyl: erythronolide B mycarosyltransferase\")","dTDP-&alpha;-L-mycarose","+","erythronolide B","<->","3-&alpha;-mycarosylerythronolide B","+","TDP","+","PROTON"]
["RXN-8287","2.4.1.-","(\"GGT1\")","(\"ajugose synthase / verbascose synthase / stachyose synthase\")",2,"CPD-1099","-->","CPD-170","+","SUCROSE"]
["RXN-11072","2.4.1.-","(\"glfT1\")","(\"arabinogalactan galactofuranosyl transferase 1\")","CPD-12028","+","UDP-D-GALACTO-14-FURANOSE","-->","CPD-12029","+","UDP","+","PROTON"]
["RXN-8435","2.4.1.-","(\"GolS\" \"GolS-1\" \"GolS-2\")","(\"galactinol synthase / fagopyritol synthase\" \"galactinol synthase / fagopyritol synthase\" \"fagopyranosyl synthase / galactinol synthase\")","CPD-8052","+","UDP-GALACTOSE","-->","CPD-8253","+","UDP","+","PROTON"]
["RXN-7828","2.4.1.-","(\"HGT8\" \"PF3R4\")","(\"UDP-D-glucose:delphinidin-3-<i>O</i>-&beta;-D-glucoside 5-O-glucosyltransferase [multifunctional]\" \"anthocyanin 5-O-glucosyltransferase\")","UDP-GLUCOSE","+","PELARGONIDIN-3-GLUCOSIDE-CMPD","-->","CPD-7137","+","UDP","+","PROTON"]
["RXN-9934","2.4.1.-","(\"lolS\")","(\"loliose synthase\")","UDP-GALACTOSE","+","SUCROSE","<=>","UDP","+","CPD-10682","+","PROTON"]
["RXN-12919","2.4.1.-","(\"oleD\" \"oleI\")","(\"oleandomycin glycosyltransferase\" \"oleandomycin glycosyltransferase\")","UDP-&alpha;-D-glucose","+","OLEANDOMYCIN","-->","glucosyl-oleandomycin","+","UDP","+","PROTON"]
["RXN-11785","2.4.1.-","(\"phaG\")","(\"3-hydroxyacyl-CoA-acyl carrier protein transferase\")","a (3<i>R</i>)-3-hydroxyacyl-[acp]","+","CO-A","<=>","a (3<i>R</i>)-3-hydroxyacyl-CoA","+","a holo-[acp]"]
["RXN-8006","2.4.1.-","(\"RhGT1\")","(\"anthocyanidin 5,3-O-glycosyltransferase\")","UDP-GLUCOSE","+","CPD-7386","-->","CPD-7138","+","UDP"]
["RXN-8883","2.4.1.-","(\"SGT3\")","(\"glycosterol rhamnosyltransferase\")","CPD-9215","+","UDP-L-RHAMNOSE","-->","CPD-9214","+","UDP","+","PROTON"]
["RXN-9082","2.4.1.-","(\"sm2\")","(\"1,2-rhamnosyltransferase\")","ISOORIENTIN","+","a rhamonsylated rhamnosyl acceptor","-->","CPD-9587","+","a non rhamnosylated rhamnosyl acceptor","+","WATER"]
["RXN-8288","2.4.1.-","(\"STS1\")","(\"ajugose synthase [multifunctional]\")","CPD-8065","+","CPD-458","-->","CPD-8066","+","MYO-INOSITOL"]
["RXN-92","2.4.1.-","(\"UGT72E1\")","(\"UDPG:coniferyl alcohol glucosyltransferase\" \"UDPG:glucosyltransferase\")","UDP-GLUCOSE","+","SINAPALDEHYDE","-->","CPD-79","+","UDP","+","PROTON"]
["RXN-9012","2.4.1.-","(\"UGT74M1\")","(\"triterpene sapogenin carboxylic acid glucosyltransferase\")","UDP-GLUCOSE","+","CPD-9470","-->","CPD-9472","+","UDP"]
["RXN-9013","2.4.1.-","(\"UGT74M1\")","(\"triterpene sapogenin carboxylic acid glucosyltransferase\")","UDP-GLUCOSE","+","CPD-9474","-->","CPD-9475","+","UDP"]
["RXN-4725","2.4.1.-","(\"UGT76C1\" \"UGT76C2\")","(\"<i>trans</i>-zeatin-<i>O</i>-glucoside UDP glycosyltransferase [multifunctional]\" \"cytokinin UDP glycosyltransferase\")","UDP-GLUCOSE","+","CPD-332","-->","CPD-4616","+","UDP","+","PROTON"]
["RXN-4730","2.4.1.-","(\"UGT76C1\" \"UGT76C2\")","(\"<i>trans</i>-zeatin-<i>O</i>-glucoside UDP glycosyltransferase [multifunctional]\" \"cytokinin UDP glycosyltransferase\")","UDP-GLUCOSE","+","CPD-4604","-->","CPD-4608","+","UDP","+","PROTON"]
["RXN-4736","2.4.1.-","(\"UGT76C1\" \"UGT76C2\")","(\"<i>trans</i>-zeatin-<i>O</i>-glucoside UDP glycosyltransferase [multifunctional]\" \"cytokinin UDP glycosyltransferase\")","UDP-GLUCOSE","+","CPD-4614","-->","CPD-4622","+","UDP","+","PROTON"]
["RXN1F-474","2.4.1.-","(\"UGT78D1\")","(\"flavonol-3-<i>O</i>-rhamnosyltransferase\")","CPD1F-90","+","DTDP-RHAMNOSE","-->","CPD1F-461","+","TDP","+","PROTON"]
["RXN-11070","2.4.1.-","(\"wbbL\")","(\"decaprenyl-<i>N</i>-acetyl-&alpha;-D-glucosaminyl-pyrophosphate:dTDP-&alpha;-L-rhamnose rhamnosyltransferase\")","CPD-2209","+","DTDP-RHAMNOSE","-->","CPD-12028","+","TDP","+","PROTON"]
["RXN-7830","2.4.1.-",null,"(\"anthocyanidin-3-O-glucoside-6''-O-rhamnosyltransferase\")","PELARGONIDIN-3-GLUCOSIDE-CMPD","+","UDP-L-RHAMNOSE","-->","CPD-7144","+","UDP","+","PROTON"]
["RXN-12038","2.4.1.-",null,"(\"glucosyl-3-phosphoglycerate synthase\")","GDP-D-GLUCOSE","+","G3P","-->","2-<i>O</i>-(&alpha;-D-glucopyranosyl)-3-phospho-D-glycerate","+","GDP","+","PROTON"]
["RXN-7801","2.4.1.-",null,"(\"glucosylceramide synthase (sterylglucoside-dependent)\")","a plant ceramide (I)","+","an <i>O</i>-glucosylsterol","-->","a D-glucosyl-<i>N</i>-acylsphingosine","+","a sterol"]
["RXN-8484","2.4.1.-",null,"(\"UDP-glucuronic acid: cyclo-DOPA 5-glucoside glucuronosyltransferase\")","CPD-8656","+","UDP-GLUCURONATE","-->","CPD-8657","+","UDP","+","PROTON"]
["RXNQT-4161","2.4.1.-",null,null,"CPD1F-437","+","UDP-L-RHAMNOSE","-->","CPD-5521","+","UDP"]
["RXN-9076","2.4.1.-",null,null,"INDOLE_ACETATE_AUXIN","+","a glucosylated glucose acceptor","-->","CPD-9567","+","a non glucosylated glucose acceptor"]
["RXN-9074","2.4.1.-",null,null,"INDOLE-3-ACETYL-ASP","+","a glucosylated glucose acceptor","-->","CPD-9568","+","a non glucosylated glucose acceptor"]
["RXN-7066","2.4.1.-",null,null,"UDP-GLUCOSE","+","CPD-6624","-->","CPD-6625","+","UDP","+","PROTON"]
["RXN-8474","2.4.1.-",null,null,"UDP-GLUCOSE","+","bis(&beta;-D-glucosyl) crocetin","-->","&beta;-D-gentiobiosyl &beta;-D-glucosyl crocetin","+","UDP","+","PROTON"]
["RXN-9006","2.4.1.-",null,null,"UDP-GLUCOSE","+","CPD-9469","-->","CPD-9467","+","UDP"]
["RXN-9007","2.4.1.-",null,null,"UDP-GLUCOSE","+","CPD-9464","-->","CPD-9467","+","UDP","+","PROTON"]
["RXN-9025","2.4.1.1","(\"GPH1\")","(\"glycogen phosphorylase\")","a debranched limit dextrin","+","n ","Pi","-->","n ","GLC-1-P"]
["RXN-1826","2.4.1.1",null,"(\"starch phosphorylase\")","[(1","-->","4)-&alpha;-D-glucosyl]<sub>n</sub>","+","Pi","-->","[(1","-->","4)-&alpha;-D-glucosyl]<sub>(n-1)</sub>","+","GLC-1-P"]
["RXN-1803","2.4.1.10","(\"6-SFT\" \"sacB\")","(\"levansucrase\" \"sucrose:fructan 6-fructosyltransferase\")","SUCROSE","+","SUCROSE","-->","6-KESTOSE","+","GLC"]
["LEVANSUCRASE-RXN","2.4.1.10","(\"sacB\")","(\"levansucrase\")","SUCROSE","+","&beta;-D-fructopyranosyl-(2->6)-[D-fructofuranosyl-(2->6)]<sub>n</sub>-D-fructofuranoside","<=>","GLC","+","&beta;-D-fructopyranosyl-(2->6)-[D-fructofuranosyl-(2->6)]<sub>(n+1)</sub>-D-fructofuranoside"]
["ALIZARIN-2-BETA-GLUCOSYLTRANSFERASE-RXN","2.4.1.103",null,null,"UDP-GLUCOSE","+","ALIZARIN","<=>","1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN","+","UDP","+","PROTON"]
["RXN-7668","2.4.1.11","(\"GYS1\")","(\"glycogen synthase\")","UDP-GLUCOSE","+","(1,4-&alpha;-D-glucosyl)<sub>(n)</sub>  glycogenin","-->","(1,4-&alpha;-D-glucosyl)<sub>(n+1)</sub> glycogenin","+","UDP"]
["2.4.1.114-RXN","2.4.1.114",null,"(\"2-coumarate <i>O</i>-&beta;-glucosyltransferase\")","UDP-GLUCOSE","+","2-COUMARATE","-->","CPD-459","+","UDP","+","PROTON"]
["PELUDP-RXN","2.4.1.115","(\"At5g17050\")","(\"anthocyanidin 3-O-glucosyltransferase\" \"UDP-flavonol 3-O-glucosyltransferase\")","UDP-GLUCOSE","+","PELARGONIDIN-CMPD","-->","UDP","+","PELARGONIDIN-3-GLUCOSIDE-CMPD","+","PROTON"]
["2.4.1.116-RXN","2.4.1.116",null,null,"UDP-GLUCOSE","+","a cyanidin-3-<i>O</i>-rutinoside","<=>","UDP","+","a cyanidin-3-<i>O</i>-rutinosie-5-<i>O</i>-&beta;-D-glucoside"]
["SINAPATE-1-GLUCOSYLTRANSFERASE-RXN","2.4.1.120","(\"SGT1\" \"UGT84A2\")","(\"sinapate-1-glucosyltransferase\" \"sinapate-1-glucosyltransferase\" \"sinapate-1-glucosyltransferase\" \"sinapate-1-glucosyltransferase\")","UDP-GLUCOSE","+","SINAPATE","-->","1-O-SINAPOYL-BETA-D-GLUCOSE","+","UDP"]
["2.4.1.123-RXN","2.4.1.123","(\"GolS\" \"GolS-1\" \"GolS-1\" \"GolS-2\")","(\"galactinol synthase / fagopyritol synthase\" \"galactinol synthase / fagopyritol synthase\" \"galactinol synthase\" \"fagopyranosyl synthase / galactinol synthase\" \"galactinol synthase\")","MYO-INOSITOL","+","UDP-GALACTOSE","-->","CPD-458","+","UDP","+","PROTON"]
["2.4.1.126-RXN","2.4.1.126",null,null,"UDP-GLUCOSE","+","COUMARATE","<=>","CPD-457","+","UDP","+","PROTON"]
["RXN-11291","2.4.1.129","(\"pbp2\" \"mgt\")","(\"monofunctional peptidoglycan glycosyltransferase\" \"PBP2\")",2,"CPD-12297","-->","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate","+","CPD-12259","+","PROTON"]
["RXN-6222","2.4.1.13",null,null,"D-fructose","+","an NDP-glucose","<=>","a nucleoside diphosphate","+","SUCROSE","+","PROTON"]
["2.4.1.135-RXN","2.4.1.135","(\"B3GAT1\" \"B3GAT3\" \"B3GAT2\")","(\"galactosylgalactosylxylosylprotein 3-&beta;-glucuronosyltransferase 2\" \"galactosylgalactosylxylosylprotein 3-&beta;-glucuronosyltransferase 3\" \"galactosylgalactosylxylosylprotein 3-&beta;-glucuronosyltransferase 1\")","UDP-GLUCURONATE","+","&beta;-D-galactosyl-(1->3)-&beta;-D-galactosyl-(1->4)-&beta;-D-xylosyl-[core protein]","-->","UDP","+","&beta;-D-glucuronosyl-(1->3)-&beta;-D-galactosyl-(1->3)-&beta;-D-galactosyl-(1->4)-&beta;-D-xylosyl-[core protein]"]
["GALLATE-1-BETA-GLUCOSYLTRANSFERASE-RXN","2.4.1.136",null,"(\"gallate-1-&beta;-glucosyltransferase\" \"gallate-1-&beta;-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-183","-->","1-O-GALLOYL-BETA-D-GLUCOSE","+","UDP"]
["2.4.1.140-RXN","2.4.1.140",null,null,"a linear &alpha;-D-glucan","+","SUCROSE","<=>","an alternan"]
["RXN-7871","2.4.1.144",null,null,"<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,3-(<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,6)-&beta;-D-mannosyl-1,4-<i>N</i>-acetyl-&beta;-D-glucosaminyl-R","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<=>","<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,3-(<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,6)-(<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,4)-&beta;-D-mannosyl-1,4-<i>N</i>-acetyl-&beta;-D-glucosaminyl-R","+","UDP","+","PROTON"]
["2.4.1.145-RXN","2.4.1.145",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","6-2-N-ACETYL-ETCETERA-MANNOSYL-R","<=>","UDP","+","3-(2,4-bis[<i>N</i>-acetyl-&beta;-D-glucosaminyl]-&alpha;-D-mannosyl)-&beta;-D-mannosyl-R"]
["2.4.1.147-RXN","2.4.1.147",null,null,"an <i>N</i>-acetyl-D-galactosalaminyl-[glycoprotein]","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<=>","<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,3-<i>N</i>-acetyl-D-galactosaminyl-[glycoprotein]","+","UDP","+","PROTON"]
["GALACTOSIDE-3-FUCOSYLTRANSFERASE-RXN","2.4.1.152",null,null,"&beta;-D-galactosyl-1,4-<i>N</i>-acetyl-&beta;-D-glucosaminyl-[glycoprotein]","+","GUANOSINE_DIPHOSPHATE_FUCOSE","<=>","1,4-&beta;-D-galactosyl-(&alpha;-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-[glycoprotein]","+","GDP","+","PROTON"]
["GLUCOSYLOXYDOCOSANOATE-TRANS-RXN","2.4.1.158",null,"(\"UDP-glucose:13-glucosyloxydocosanoate glucosyltransferase [multifunctional]\")","UDP-GLUCOSE","+","CPD-803","-->","DIGLUCO-DOCOSANOATE","+","UDP","+","PROTON"]
["2.4.1.160-RXN","2.4.1.160",null,null,"UDP-GLUCOSE","+","PYRIDOXINE","<=>","CPD-455","+","UDP","+","PROTON"]
["2.4.1.161-RXN","2.4.1.161",null,null,"malto-oligosaccharide<sub>(n)</sub>","<=>","malto-oligosaccharide<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["2.4.1.166-RXN","2.4.1.166",null,null,2,"CPD-1099","<=>","SUCROSE","+","CPD-169"]
["RXN-10608","2.4.1.17","(\"UGT1A3\")","(\"UDP-glucuronosyltransferase 1A3\")","L-THYROXINE","+","UDP-GLUCURONATE","-->","CPD-11401","+","UDP","+","PROTON"]
["RXN-10617","2.4.1.17",null,"(\"tetraiodothyroacetate acyl UDP-glucuronosyltransferase\")","CPD-11403","+","UDP-GLUCURONATE","-->","CPD-11411","+","UDP"]
["RXN-10619","2.4.1.17",null,"(\"triiodothyroacetate phenol UDP-glucuronosyltransferase\")","CPD-11404","+","UDP-GLUCURONATE","-->","CPD-11410","+","UDP","+","PROTON"]
["RXN-10784","2.4.1.17",null,null,"CPD-11671","+","UDP-GLUCURONATE","-->","CPD-11673","+","UDP"]
["RXN-3584","2.4.1.170",null,"(\"isoflavone-7-O-glucosyltransferase\")","UDP-GLUCOSE","+","DAIDZEIN","-->","CPD-3424","+","UDP","+","PROTON"]
["2.4.1.171-RXN","2.4.1.171",null,null,"UDP-GLUCOSE","+","CPD-2421","<=>","UDP","+","CYCASIN","+","PROTON"]
["SALICYL-ALCOHOL-GLUCOSYLTRANSFERASE-RXN","2.4.1.172",null,null,"UDP-GLUCOSE","+","CPD-173","-->","CPD-1142","+","UDP","+","PROTON"]
["STEROL-GLUCOSYLTRANSFERASE-RXN","2.4.1.173","(\"UGT80A2\" \"SGTL1\")","(\"3&beta;-hydroxy sterol glucosyltransferase\" \"3&beta;-hydroxy sterol glucosyltransferase\")","UDP-GLUCOSE","+","a sterol","<=>","UDP","+","an <i>O</i>-glucosylsterol","+","PROTON"]
["GIBBERELLIN-BETA-GLUCOSYLTRANSFERASE-RXN","2.4.1.176",null,null,"UDP-GLUCOSE","+","GIBBERELLIN","+","PROTON","<=>","GIBBERELLIN-2-O-BETA-D-GLUCOSIDE","+","UDP"]
["GLYCOGEN-BRANCH-RXN","2.4.1.18","(\"glgB\")","(\"1,4-&alpha;-glucan branching enzyme\")","a 1,4-&alpha;-D-glucan","<->","a glycogen"]
["2.4.1.181-RXN","2.4.1.181",null,null,"UDP-GLUCOSE","+","a hydroxyanthraquinone","<=>","UDP","+","a glucosyloxyanthraquinone"]
["ALPHA-13-GLUCAN-SYNTHASE-RXN","2.4.1.183",null,null,"UDP-GLUCOSE","+","(1,3-&alpha;-D-glucosyl)<sub>(n)</sub>","<=>","(1,3-&alpha;-D-glucosyl)<sub>(n+1)</sub>","+","UDP"]
["RXN-7755","2.4.1.185",null,"(\"flavanone 7-O-glucosyltransferase\" \"flavanone 7-O-glucosyltransferase\")","UDP-GLUCOSE","+","hesperetin","-->","CPD-7073","+","UDP"]
["2.4.1.188-RXN","2.4.1.188",null,null,"UDP-GLUCOSE","+","<i>N</i>-acetyl-&alpha;-D-glucosaminyl-diphospho-<i>ditrans,octacis</i>-undecaprenol","<=>","BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI","+","UDP","+","PROTON"]
["LUTEOLIN-7-O-GLUCORONOSYLTRANSFERASE-RXN","2.4.1.189",null,"(\"luteolin 7-O-glucuronosyltransferase\")","5734-TETRAHYDROXYFLAVONE","+","UDP-GLUCURONATE","-->","LUTEOLIN-7-O-BETA-D-GLUCURONIDE","+","UDP"]
["2.4.1.192-RXN","2.4.1.192",null,null,"UDP-GLUCOSE","+","20S22S25S-2225-EPOXYFUROST","<=>","20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE","+","UDP","+","PROTON"]
["RXNQT-4324","2.4.1.195","(\"AT1G24100\")","(\"UGT74B1\")","UDP-GLUCOSE","+","CPDQT-411","-->","CPDQT-416","+","UDP","+","PROTON"]
["RXN-1442","2.4.1.195","(\"AT1G24100\")","(\"UGT74B1\")","UDP-GLUCOSE","+","CPD-1861","-->","CPD-1862","+","UDP"]
["2.4.1.197-RXN","2.4.1.197",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine","<=>","UDP","+","O-mannopyranosyl-alpha-1,3-O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-[N-acetylglucosamine-beta-1,4-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine"]
["2.4.1.199-RXN","2.4.1.199",null,null," (1,6-&alpha;-D-mannose)<sub>n</sub>-1,6-&alpha;-D-mannosyl-oligosaccharide","+","BETA-D-MANNOSYLPHOSPHODECAPRENOL","<=>"," (1,6-&alpha;-D-mannose)<sub>n+1</sub>-1,6-&alpha;-D-mannosyl-oligosaccharide","+","DECAPRENOL-PHOSPHATE"]
["RXN-7022","2.4.1.202","(\"Bx8\" \"Bx9\")","(\"DIBOA 2-<small>D</small>-glucosyltransferase\" \"DIBOA 2-<small>D</small>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-6366","<=>","DIMBOA-&beta;-D-glucoside","+","UDP"]
["2.4.1.208-RXN","2.4.1.208",null,null,"a 1,2-diacyl-3-O-(&alpha;-D-glucopyranosyl)-sn-glycerol","+","UDP-GLUCOSE","<=>","a 1,2-diacyl-3-O-(&alpha;-D-glucopyranosyl(1->2)-O-&alpha;-D-glucopyranosyl)sn-glycerol","+","UDP","+","PROTON"]
["2.4.1.209-RXN","2.4.1.209",null,null,"UDP-GLUCOSE","+","CIS-P-COUMARATE","<=>","UDP","+","4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE","+","PROTON"]
["RXN-11627","2.4.1.212",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","&beta;-D-glucuronosyl-[hyaluronan]","<=>","<i>N</i>-acetyl-&alpha;-D-glucosaminide-[hyaluronan]","+","UDP"]
["2.4.1.217-RXN","2.4.1.217","(\"mngA\")","(\"mannosyl-3-phosphoglycerate synthase\")","G3P","+","GDP-MANNOSE","-->","ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE","+","GDP","+","PROTON"]
["2.4.1.221-RXN","2.4.1.221",null,null,"GDP-&beta;-L-fucose","+","a [protein]-serine","<=>","GDP","+","L-fucose-protein-serine"]
["2.4.1.222-RXN","2.4.1.222",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","a fucose-[protein]","<=>","UDP","+","an <i>N</i>-acetyl-glucosamine-fucose-[protein]"]
["RXN-8976","2.4.1.227","(\"murG\")","(\"UDP-<i>N</i>-acetylglucosamine--<i>N</i>-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol <i>N</i>-acetylglucosamine transferase\")","C4","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","-->","CPD-7695","+","UDP","+","PROTON"]
["2.4.1.228-RXN","2.4.1.228",null,null,"a &beta;-D-galactosyl-(1","-->","4)-&beta;-D-glucosyl-(1","<->","1)-ceramide","+","UDP-GALACTOSE","<=>","D-GALACTOSYL-14-D-GALACTOSYL-14-D-","+","UDP","+","PROTON"]
["2.4.1.232-RXN","2.4.1.232",null,null,"GDP-MANNOSE","+","a lipid-linked oligosaccharide","<=>","a lipid-linked &alpha;(1->6)-D-mannosyl-D-mannose-oligosaccharide"]
["2.4.1.234-RXN","2.4.1.234",null,null,"UDP-GALACTOSE","+","CPD1F-90","<=>","UDP","+","CPD-7260","+","PROTON"]
["RXN-5001","2.4.1.236",null,null,"UDP-L-RHAMNOSE","+","a flavanone-7-O-&beta;-D-glucoside","<=>","UDP","+","a flavanone 7-O-(&beta;-L-rhamnosyl-(1,2)-&beta;-D-glucoside"]
["2.4.1.238-RXN","2.4.1.238",null,null,"an anthocyanin","+","UDP-GLUCOSE","<=>","an anthocyanin 3'-<i>O</i>-&beta;-D glucoside","+","UDP"]
["2.4.1.240-RXN","2.4.1.240",null,"(\"flavonol 3-O-glucosyltransferase\")","UDP-GLUCOSE","+","a flavonol 3-<i>O</i> &beta;-D-glucosyl-(1->2)-&beta;-D-glucoside","<=>","UDP","+","a flavonol 3-<i>O</i>-(&beta;-D-glucosyl-(1->2)-&beta;-D-glucosyl (1->2)-&beta;-D-glucoside)"]
["RXN-1225","2.4.1.241","(\"DGD2\" \"DGD1\")","(\"UDP-galactose:MGDG galactosyltransferase\" \"UDP-galactose:MGDG galactosyltransferase\")","a monogalactosyldiacylglycerol","+","UDP-GALACTOSE","-->","a digalactosyldiacylglycerol","+","UDP","+","PROTON"]
["RXN-9603","2.4.1.245","(\"treT\")","(\"trehalose synthase\")","ADP-&alpha;-D-glucose","+","D-glucose","<->","TREHALOSE","+","ADP","+","PROTON"]
["RXN-8208","2.4.1.249",null,"(\"delphinidin 3',5'-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-7862","-->","CPD-7870","+","UDP"]
["RXN-12193","2.4.1.25","(\"PF0272\")","(\"4-&alpha;-glucanotransferase\")","a maltodextrin<sub>(n)</sub>","+","&beta;-maltose","-->","a maltodextrin<sub>(n+1)</sub>","+","ALPHA-GLUCOSE"]
["RXN-6501","2.4.1.250","(\"mshA\")","(\"D-inositol-3-phosphate glycosyltransferase\")","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","1-L-MYO-INOSITOL-1-P","-->","CPD-11975","+","UDP","+","PROTON"]
["RXN-11889","2.4.1.255","(\"OGT\")","(\"UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase\")","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","a [protein]-L-serine","<=>","UDP","+","[protein]-3-<i>O</i>-(<i>N</i>-acetyl-D-glucosaminyl)-L-serine","+","PROTON"]
["RXN-5467","2.4.1.259","(\"ALG9\")","(\"mannosyltransferase\")","a (mannosyl)<sub>6</sub>-(<i>N</i>-acetylglucosaminyl)<sub>2</sub>-diphosphodolichol","+","a dolichyl &beta;-D-mannosyl phosphate","-->","a (mannosyl)<sub>7</sub>-(<i>N</i>-acetylglucosaminyl)<sub>2</sub>-diphosphodolichol","+","a dolichyl phosphate","+","PROTON"]
["RXN-8155","2.4.1.263","(\"AOG\" \"UGT71B6\" \"UGT84B1\" \"UGT84B2\" \"UGT73B1\" \"UGT75B1\" \"UGT75B2\")","(\"abscisic acid glucosyltransferase\" \"abscisic acid glucosyltransferase\" \"flavonol 7-<i>O</i>-glucosyltransferase / abscisic acid glucosyltransferase\" \"abscisic acid glucosyltransferase\" \"indole-3-acetic acid glucosyltransferase / abscisic acid glucosyltransferase\" \"abscisic acid glycosyltransferase\" \"cinnamate glucosyltransferase / abscisic acid glucosyltransferase\")","UDP-GLUCOSE","+","2-<i>cis</i>-abscisate","-->","&beta;-D-glucopyranosyl abscisate","+","UDP"]
["RXN-11790","2.4.1.264","(\"gumK\")","(\"D-Man-&alpha;-(1,3)-D-Glc-&beta;-(1,4)-D-Glc-&alpha;-1-diphosphoundecaprenol &beta;-1,2-glucuronyltransferase\")","UDP-GLUCURONATE","+","&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","-->","UDP","+","&beta;-D-glucuronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","PROTON"]
["RXN-12028","2.4.1.268","(\"ggs\" \"ggs\")","(\"glucosylglycerate synthase\" \"glucosylglycerate synthase\")","ADP-&alpha;-D-glucose","+","D-glycerate","-->","2-<i>O</i>-(&alpha;-D-glucopyranosyl)-D-glycerate","+","ADP","+","PROTON"]
["RXN-8473","2.4.1.271","(\"GLT2\")","(\"crocetin glucosyltransferase\" \"UDP-glucose:crocetin 8,8'-glucosyltransferase\")","UDP-GLUCOSE","+","&beta;-D-glucosyl crocetin","-->","bis(&beta;-D-glucosyl) crocetin","+","UDP"]
["RXN-12119","2.4.1.274","(\"B4GALT6\")","(\"glucosylceramide &beta;-1,4-galactosyltransferase\")","a D-glucosyl-<i>N</i>-acylsphingosine","+","UDP-GALACTOSE","<=>","a &beta;-D-galactosyl-(1","-->","4)-&beta;-D-glucosyl-(1","<->","1)-ceramide","+","UDP","+","PROTON"]
["RXN-12113","2.4.1.275","(\"B4GALT4\")","(\"lactotriaosylceramide &beta;-1,4-galactosyltransferase\")","UDP-GALACTOSE","+","N-acetyl-&beta;-D-galactosaminyl-(1-3)-&beta;-D-galactosyl-(1-4)-&beta;-D-glucosyl-(1","<->","1)-ceramide","<=>","UDP","+","&beta;-D-galactosyl-(1,4)-<i>N</i>-acetyl-D-galactosaminyl-(1-3)-&beta;-D-galactosyl-1,4-D-glucosyl-(1","<->","1)-ceramide","+","PROTON"]
["2.4.1.28-RXN","2.4.1.28",null,null,"UDP-GLUCOSE","+","a DNA containing glucosyl-hydroxymethylcytosine","<=>","UDP","+","a DNA containing &beta;-D-glucosyl-glucosyl-hydroxymethylcytosine"]
["ALGINATE-SYNTHASE-RXN","2.4.1.33",null,"(\"mannuronosyl transferase\")","alginate<sub>(n)</sub>","+","CPD-1828","-->","alginate<sub>(n+1)</sub>","+","GDP","+","PROTON"]
["2.4.1.36-RXN","2.4.1.36","(\"otsA\")","(\"trehalose-6-phosphate synthase\" \"GDP-glucose trehalose-6-phosphate synthase\")","GDP-D-GLUCOSE","+","ALPHA-GLC-6-P","-->","GDP","+","TREHALOSE-6P","+","PROTON"]
["2.4.1.37-RXN","2.4.1.37",null,null,"a glycoprotein-&alpha;-L-fucosyl-(1,2)-D-galactose","+","UDP-GALACTOSE","<=>","UDP","+","a galactosyl-(1->3)-[&alpha;-L-fucosyl(1->2)]-D-galactosyl-R"]
["2.4.1.41-RXN","2.4.1.41",null,null,"a polypeptide","+","UDP-N-ACETYL-GALACTOSAMINE","<=>","<i>N</i>-acetyl-D-galactosaminyl-polypeptide","+","UDP"]
["RXN0-5125","2.4.1.44","(\"waaI\")","(\"UDP-D-glucose:(glucosyl)LPS &alpha;-1,3-glucosyltransferase\")","UDP-GLUCOSE","+","galactosyl-glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","-->","galactosyl-(glucosyl)<sub>2</sub>-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","+","UDP","+","PROTON"]
["2.4.1.48-RXN","2.4.1.48",null,null,"GDP-MANNOSE","+","heteroglycan","<=>","GDP","+","2-(&alpha;-D-mannosyl)-heteroglycan"]
["CELLODEXTRIN-PHOSPHORYLASE-RXN","2.4.1.49",null,"(\"cellodextrin phosphorylase\")","a cellodextrin","+","Pi","-->","(1,4-&beta;-D-glucosyl)<sub>(n-1)</sub>","+","GLC-1-P"]
["2.4.1.53-RXN","2.4.1.53",null,null,"UDP-GLUCOSE","+","POLYRIBITOL-PHOSPHATE","<=>","CPD-8187","+","UDP","+","PROTON"]
["RXN0-5126","2.4.1.58","(\"waaJ\")","(\"UDP-glucose:(glucosyl)LPS &alpha;-1,2-glucosyltransferase\")","UDP-GLUCOSE","+","galactosyl-(glucosyl)<sub>2</sub>-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","-->","galactosyl-(glucosyl)<sub>3</sub>-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","+","UDP","+","PROTON"]
["LINAMARIN-SYNTHASE-RXN","2.4.1.63",null,"(\"UDP-glucose:acetone cyanohydrin &beta;-glucosyltransferase\")","UDP-GLUCOSE","+","2-HYDROXY-2-METHYLPROPANENITRILE","-->","LINAMARIN","+","UDP","+","PROTON"]
["ALPHAALPHA-TREHALOSE-PHOSPHORYLASE-RXN","2.4.1.64","(\"AB079610\")","(\"trehalose phosphorylase\" \"trehalose phosphorylase\" \"trehalose phosphorylase\" \"trehalose phosphorylase\")","Pi","+","TREHALOSE","<->","CPD-448","+","GLC"]
["GALACTOSIDE-2-L-FUCOSYLTRANSFERASE-RXN","2.4.1.69",null,null,"lactotetraosylceramide","+","GUANOSINE_DIPHOSPHATE_FUCOSE","<=>","III2-&alpha;-fucosyllactotetraosylceramide","+","GDP","+","PROTON"]
["ARYLAMINE-GLUCOSYLTRANSFERASE-RXN","2.4.1.71",null,null,"UDP-GLUCOSE","+","an arylamine","<=>","D-GLUCOSYLARYLAMINE","+","UDP"]
["RXN-7793","2.4.1.80","(\"GCS\")","(\"glucosylceramide synthase\")","UDP-GLUCOSE","+","a plant ceramide (I)","-->","a D-glucosyl-<i>N</i>-acylsphingosine","+","UDP","+","PROTON"]
["CERAMIDE-GLUCOSYLTRANSFERASE-RXN","2.4.1.80",null,null,"UDP-GLUCOSE","+","a ceramide","+","PROTON","<=>","a D-glucosyl-<i>N</i>-acylsphingosine","+","UDP"]
["RXN-743","2.4.1.85","(\"UGT85B1\")","(\"UDP-glucose:<I>p</I>-hydroxymandelonitrile-<I>O</I>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-648","<->","UDP","+","CPD-1042","+","PROTON"]
["INULOSUCRASE-RXN","2.4.1.9",null,null,"SUCROSE","+","[(2->1)-&beta;-D-fructosyl]<sub>(n)</sub>","<=>","[(2->1)-&beta;-D-fructosyl]<sub>(n+1)</sub>","+","GLC"]
["2.4.1.92-RXN","2.4.1.92",null,null,"CPD-7181","+","UDP-N-ACETYL-GALACTOSAMINE","<=>","an <i>N</i>-acetyl-D-galactosaminyl-(<i>N</i>-acetylneuraminyl)-D-galactosyl-D-glucosylceramide","+","UDP","+","PROTON"]
["2.4.1.94-RXN","2.4.1.94",null,null,"a [protein]-L-asparagine","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<=>","a [protein]-N<sup>4</sup>-(<i>N</i>-acetyl-D-glucosaminyl)-L-asparagine","+","UDP","+","PROTON"]
["SUCROSE-1F-FRUCTOSYLTRANSFERASE-RXN","2.4.1.99",null,null,2,"SUCROSE","<=>","an inulin","+","GLC"]
["RXN-12150","2.4.2.-","(\"toyH\")","(\"preQ<sub>0</sub> phosphoribosyltransferase\")","5-phospho-&alpha;-D-ribose-1-preQ<sub>0</sub>","+","PPI","<--","preQ<sub>0</sub>","+","PRPP"]
["DEOXYADENPHOSPHOR-RXN","2.4.2.1","(\"deoD\")","(\"purine nucleoside phosphorylase deoD-type\")","deoxyadenosine","+","Pi","<->","ADENINE","+","deoxyribose-1-phosphate"]
["DEOXYGUANPHOSPHOR-RXN","2.4.2.1","(\"deoD\")","(\"purine nucleoside phosphorylase deoD-type\")","DEOXYGUANOSINE","+","Pi","<->","GUANINE","+","deoxyribose-1-phosphate"]
["XANTHOSINEPHOSPHORY-RXN","2.4.2.1","(\"PNP\" \"xapA\")","(\"xanthosine phosphorylase\" \"purine nucleoside phosphorylase\" \"purine nucleoside phosphorylase\")","XANTHOSINE","+","Pi","<->","RIBOSE-1P","+","XANTHINE"]
["2.4.2.12-RXN","2.4.2.12","(\"nadV\" \"slr0788\")","(\"nicotinamide phosphoribosyltransferase\" \"nicotinamide phosphoribosyltransferase\")","NICOTINAMIDE_NUCLEOTIDE","+","PPI","<--","NIACINAMIDE","+","PRPP","+","PROTON"]
["RXN-10968","2.4.2.17",null,null,"PHOSPHORIBOSYL-ATP","+","PPI","<=>","ATP","+","PRPP"]
["PRTRANS-RXN","2.4.2.18","(\"trpGD\" \"trpD\")","(\"anthranilate synthase component II\" \"anthranilate phosphoribosyltransferase\")","N-5-PHOSPHORIBOSYL-ANTHRANILATE","+","PPI","<->","ANTHRANILATE","+","PRPP"]
["XANPRIBOSYLTRAN-RXN","2.4.2.22","(\"gpt\")","(\"xanthine-guanine phosphoribosyltransferase\")","XMP","+","PPI","<--","XANTHINE","+","PRPP"]
["2.4.2.27-RXN","2.4.2.27",null,"(\"dTDP-L-dihydrostreptose:streatidine-6-phosphate dihydrostreptosyltransferase\")","STREPTIDINE-6-PHOSPHATE","+","DTDP-L-DIHYDROSTREPTOSE","-->","O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID","+","TDP","+","PROTON"]
["QUEUOSINE-TRNA-RIBOSYLTRANSFERASE-RXN","2.4.2.29",null,null,"guanine at position 34 of a bacterial tRNA","+","QUEUINE","<=>","a tRNA containing GUN anticodon with quenosine at position 34","+","GUANINE"]
["NAD%2b-ADP-RIBOSYLTRANSFERASE-RXN","2.4.2.30",null,null,"ADP-D-ribosyl(n)-acceptor","+","NAD","<=>","ADP-D-ribosyl(n+1)-acceptor","+","NIACINAMIDE","+","PROTON"]
["2.4.2.35-RXN","2.4.2.35",null,null,"a flavonol 3-<i>O</i>-glycoside","+","UDP-&alpha;-D-xylose","<=>","a flavonol 3-[&beta;-D-xylosyl-(1->2)-&beta;-D-glycoside]","+","UDP"]
["RXN-12415","2.4.2.39","(\"XXT5\")","(\"xyloglucan 6-xylosyltransferase 5\")","a GXGG xylogulcan","+",2,"UDP-&alpha;-D-xylose","-->","an XXXG xylogulcan","+",2,"UDP","+",2,"PROTON"]
["RXN0-2001","2.4.2.43","(\"arnT\")","(\"4-amino-4-deoxy-L-arabinose (L-Ara4N) transferase\")","Kdo<sub>2</sub>-lipid A<SUB>[periplasmic space]</SUB>","+",2,"4-amino-4-deoxy-&alpha;-L-arabinopyranosyl <i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>","-->","4'-&alpha;-L-Ara4<i>N</i>-&alpha;-Kdo-(2","-->","4)-&alpha;-Kdo-(2","-->","6)-[P4'-&alpha;-L-ara4<i>N</i>]-lipid A<SUB>[periplasmic space]</SUB>","+",2,"<i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>"]
["RXN-12367","2.4.2.43",null,null,"&alpha;-Kdo-(2->4)-&alpha;-Kdo-(2->6)-lipid IV<SUB>A</SUB><SUB>[periplasmic space]</SUB>","+","4-amino-4-deoxy-&alpha;-L-arabinopyranosyl <i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>","<=>","4'-&alpha;-L-Ara4<i>N</i>-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IV<SUB>A</SUB><SUB>[periplasmic space]</SUB>","+","<i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>"]
["ADENPRIBOSYLTRAN-RXN","2.4.2.7","(\"apt\" \"APT1\" \"APT1\" \"apt\")","(\"adenine phosphoribosyltransferase\" \"adenine phosphoribosyltransferase\" \"adenine phosphoribosyltransferase\" \"adenine-guanine phosphoribosyltransferase\" \"adenine phosphoribosyltransferase\")","AMP","+","PPI","<->","ADENINE","+","PRPP"]
["2.4.99.10-RXN","2.4.99.10",null,null,"lactotetraosylceramide","+","CMP-N-ACETYL-NEURAMINATE","<=>","ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET","+","CMP"]
["KDOTRANS2-RXN","2.4.99.13","(\"waaA\" \"gseA\" \"waaA\")","(\"KDO transferase\" \"3-deoxy-D-manno-2-octulosonate transferase\" \"(KDO)-lipid IV<sub>A</sub> 3-deoxy-D-<i>manno</i>-octulosonic acid transferase\")","&alpha;-Kdo-(2","-->","6)-lipid IV<sub>A</sub>","+","CMP-KDO","<->","KDO2-LIPID-IVA","+","CMP","+","PROTON"]
["RXN-11327","2.4.99.15","(\"gseA\")","(\"3-deoxy-D-manno-2-octulosonate transferase\")","CPD-12281","+","CMP-KDO","-->","CPD-12285","+","CMP","+","PROTON"]
["2.4.99.5-RXN","2.4.99.5",null,null,"a monogalactosyldiacylglycerol","+","CMP-N-ACETYL-NEURAMINATE","<=>","a 1,2-diacyl-3-[3-(&alpha;-D-<i>N</i>-acetylneuraminyl)-&beta;-D-galactosyl]-sn-glycerol","+","CMP"]
["RXN-7568","2.5.1.-","(\"ABC4\" \"menA\")","(\"1,4-dihydroxy-2-naphthoate phytyltransferase\" \"DHNA phytyl transferase\")","DIHYDROXYNAPHTHOATE","+","PHYTYL-PYROPHOSPHATE","+",3,"PROTON","-->","demethylphylloquinol","+","CARBON-DIOXIDE","+","PPI"]
["RXN-7673","2.5.1.-","(\"G4\")","(\"chlorophyll synthetase\")","CPD-7014","+","GERANYLGERANYL-PP","+","PROTON","<=>","CPD-7013","+","PPI"]
["RXN-7674","2.5.1.-","(\"G4\")","(\"chlorophyll synthetase\")","CPD-7014","+","PHYTYL-PYROPHOSPHATE","+","PROTON","-->","CHLOROPHYLL-B","+","PPI"]
["RXN-9034","2.5.1.-","(\"phzA/B\")","(\"PhzA/B\")",2,"(1<i>R</i>,6<i>S</i>)-6-amino-5-oxocyclohex-2-ene-1-carboxylate","-->","(1R,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylate","+",2,"WATER","+",2,"PROTON"]
["RXN-7143","2.5.1.-",null,"(\"DMAPP:isoflavone dimethylallyl transferase\")","CPD-3141","+","CPD-4211","-->","CPD-6644","+","PPI"]
["RXN-7860","2.5.1.-",null,"(\"NPP:olivetolate neryltransferase / GPP:olivetolate geranyltransferase\")","CPD-7165","+","CPD-12216","-->","CPD-7175","+","PPI"]
["RXN-7811","2.5.1.-",null,"(\"prenyltransferase\")","3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN","+","CPD-4211","-->","CPD-7109","+","PPI","+","PROTON"]
["RXN-11020","2.5.1.-",null,null,"&omega;, mono-<i>trans</i>, poly-<i>cis</i>-hexaprenyl diphosphate","+","DELTA3-ISOPENTENYL-PP","<=>","&omega;, mono-<i>trans</i>, poly-<i>cis</i>-heptaprenyl diphosphate","+","PPI"]
["RXN-11018","2.5.1.-",null,null,"(2<i>Z</i>,6<i>Z</i>,10<i>E</i>)-tetraprenyl diphosphate","+","DELTA3-ISOPENTENYL-PP","<=>","&omega;, mono-<i>trans</i>, poly-<i>cis</i>-pentaprenyl diphosphate","+","PPI"]
["UPPSYN-RXN","2.5.1.-",null,null,"di-<i>trans</i>-ply-<i>cis</i>polyisoprenyl<sub>n</sub>-PP","+","DELTA3-ISOPENTENYL-PP","<=>","PPI","+","di-<i>trans</i>-ply-<i>cis</i>polyisoprenyl<sub>n+1</sub>-PP"]
["RXN-10623","2.5.1.-",null,null,"OCTAPRENYL-DIPHOSPHATE","+","CPD-11420","+","PROTON","-->","CPD-12115","+","PPI","+","CARBON-DIOXIDE"]
["SPERMIDINESYN-RXN","2.5.1.16","(\"speE\" \"SRM\" \"speE\")","(\"spermidine synthase\" \"spermidine synthase\" \"spermidine synthase\")","PUTRESCINE","+","S-ADENOSYLMETHIONINAMINE","<->","SPERMIDINE","+","5-METHYLTHIOADENOSINE","+","PROTON"]
["GST-RXN","2.5.1.18","(\"GSTO1\" \"yfcF\" \"gstA\")","(\"glutathione S-transferase\" \"glutathione S-transferase\" \"glutathione transferase, &Omega; class\")","1-CHLORO-24-DINITROBENZENE","+","GLUTATHIONE","<->","S-24-DINITROPHENYLGLUTATHIONE","+","CL-","+","PROTON"]
["2.5.1.21-RXN","2.5.1.21","(\"SQS1\" \"SQS2\" \"ERG9\" \"PSS\" \"SS\" \"FDFT1\")","(\"farnesyl-diphosphate farnesyltransferase\" \"squalene synthase\" \"squalene synthase\" \"squalene synthetase\" \"squalene synthase\" \"squalene synthase\")",2,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-465","+","PPI"]
["SPERMINE-SYNTHASE-RXN","2.5.1.22","(\"SMS\" \"SMS\")","(\"spermine synthase\" \"spermine synthase\")","SPERMIDINE","+","S-ADENOSYLMETHIONINAMINE","-->","SPERMINE","+","5-METHYLTHIOADENOSINE","+","PROTON"]
["2.5.1.25-RXN","2.5.1.25",null,null,"a tRNA uridine","+","S-ADENOSYLMETHIONINE","<=>","a tRNA 3-(3-amino-3-carboxypropyl)-uridine","+","5-METHYLTHIOADENOSINE","+","PROTON"]
["THI-P-SYN-RXN","2.5.1.3","(\"TH1\" \"thiE\" \"thiE\")","(\"thiamine phosphate synthase\" \"thiamin phosphate synthase\" \"4-amino-2-methyl-5-phosphomethylpyrimidine kinase\")","4-methyl-5-(2-phosphonooxyethyl)thiazole","+","4-amino-2-methyl-5-diphosphomethylpyrimidine","+","PROTON","-->","thiamin phosphate","+","PPI"]
["RXN-11976","2.5.1.32","(\"al-2\")","(\"apo-4'-lycopenoate cyclase / 3,4-didehydrolycopene cyclase\")","<i>all-trans</i>-3,4-didehydrolycopene","-->","CPD-7953"]
["2.5.1.32-RXN","2.5.1.32","(\"PSY\" \"crtB\" \"crtB\")","(\"prephytoene-diphosphate synthase / phytoene synthase\" \"phytoene synthase\" \"phytoene synthase\")",2,"GERANYLGERANYL-PP","-->","CPD-464","+","PPI"]
["ASPULVINONE-DIMETHYLALLYLTRANSFERASE-RXN","2.5.1.35",null,null,2,"CPD-4211","+","ASPULVINONE-E","<=>","ASPULVINONE-H","+",2,"PPI"]
["RXN-9230","2.5.1.39","(\"COQ2\")","(\"mitochondrial 4-hydroxybenzoate polyprenyltransferase\" \"4-hydroxybenzoate polyprenyltransferase\")","CPD-9610","+","4-hydroxybenzoate","-->","CPD-9864","+","PPI"]
["RXN-9222","2.5.1.39",null,"(\"4-hydroxybenzoate polyprenyltransferase\")","ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE","+","4-hydroxybenzoate","-->","CPD-9852","+","PPI"]
["2.5.1.41-RXN","2.5.1.41","(\"MTH_552\")","(\"phosphoglycerol geranylgeranyltransferase\")","SN-GLYCEROL-1-PHOSPHATE","+","GERANYLGERANYL-PP","-->","SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE","+","PPI"]
["2.5.1.44-RXN","2.5.1.44",null,null,2,"PUTRESCINE","<=>","AMMONIA","+","<i>sym</i>-homospermidine","+","PROTON"]
["SULFOCYS-RXN","2.5.1.47",null,null,"ACETYLSERINE","+","S2O3","<=>","SULFO-CYSTEINE","+","ACET","+","PROTON"]
["2.5.1.5-RXN","2.5.1.5",null,"(\"galactose-6-sulfurylase\")","a porphyran","-->","a methylated agarose","+","n ","SULFATE","+","PROTON"]
["BETA-9-CYTOKININ-ALANINE-SYNTHASE-RXN","2.5.1.50",null,"(\"lupinic acid synthase\")","CPD-4210","+","ACETYLSERINE","-->","ACET","+","CPD-669","+","PROTON"]
["URACILYLALANINE-SYNTHASE-RXN","2.5.1.53",null,null,"ACETYLSERINE","+","URACIL","<=>","CPD-666","+","ACET","+","PROTON"]
["4.1.3.20-RXN","2.5.1.57",null,null,"an <i>N</i>-acyl-D-mannosamine 6-phosphate","+","phospho<i>enol</i>pyruvate","+","WATER","+","PROTON","<=>","an <i>N</i>-acylneuraminate 9-phosphate","+","Pi","+","PROTON"]
["OHMETHYLBILANESYN-RXN","2.5.1.61","(\"HEMC\" \"hemC\" \"hemC\")","(\"hydroxymethylbilane synthase\" \"porphobilinogen deaminase\" \"porphobilinogen deaminase\")",4,"PORPHOBILINOGEN","+","WATER","<->",4,"AMMONIA","+","HYDROXYMETHYLBILANE","+",4,"PROTON"]
["2.5.1.63-RXN","2.5.1.63","(\"flA\")","(\"5'-fluoro-5'-deoxyadenosine synthase\")","S-ADENOSYLMETHIONINE","+","F-","-->","CPD-5923","+","MET"]
["2.5.1.67-RXN","2.5.1.67","(\"CPPase\")","(\"chrysanthemyl diphosphate synthase\")",2,"CPD-4211","-->","PPI","+","CPD-9445"]
["2.5.1.71-RXN","2.5.1.71",null,"(\"leachianone G 2\\\"-dimethylallyltransferase\")","CPD-4211","+","CPD-9442","+","PROTON","-->","PPI","+","CPD-9441"]
["RXN-9204","2.5.1.74",null,"(\"1,4-dihydroxy-2-naphthoate:polyprenyltransferase\")","SOLANESYL-PYROPHOSPHATE","+","DIHYDROXYNAPHTHOATE","+","PROTON","-->","CPD-12118","+","PPI","+","CARBON-DIOXIDE"]
["RXN-9217","2.5.1.74",null,null,"ALL-TRANS-HEXAPRENYL-DIPHOSPHATE","+","DIHYDROXYNAPHTHOATE","+","PROTON","-->","CPD-12116","+","PPI","+","CARBON-DIOXIDE"]
["RXN-9365","2.5.1.74",null,null,"CPD-9972","+","DIHYDROXYNAPHTHOATE","+","PROTON","-->","CPD-12122","+","PPI","+","CARBON-DIOXIDE"]
["RXN-11190","2.5.1.79","(\"ACL5\")","(\"thermospermine synthase\")","S-ADENOSYLMETHIONINAMINE","+","SPERMIDINE","<=>","5-METHYLTHIOADENOSINE","+","CPD-11647","+","PROTON"]
["TRANS-OCTAPRENYLTRANSTRANSFERASE-RXN","2.5.1.84","(\"sds1\")","(\"solanesyl diphosphate synthase\")","GERANYL-PP","+",7,"DELTA3-ISOPENTENYL-PP","-->","SOLANESYL-PYROPHOSPHATE","+",7,"PPI"]
["RXN-11486","2.5.1.85","(\"SPS2\" \"SPS1\")","(\"geranylgeranyl-diphosphate all-trans-nonaprenyl diphosphate synthase\" \"geranylgeranyl-diphosphate all-trans-nonaprenyl diphosphate synthase\")","GERANYLGERANYL-PP","+",5,"DELTA3-ISOPENTENYL-PP","-->","SOLANESYL-PYROPHOSPHATE","+",5,"PPI"]
["RXN-11488","2.5.1.89","(\"uppS\")","(\"geranylgeranyl-diphosphate tri-trans,poly-cis-undecaprenyl-diphosphate synthase\")","CPD0-1028","+",7,"DELTA3-ISOPENTENYL-PP","<=>","tri-<i>trans</i>,hepta-<i>cis</i>-undecaprenyl diphosphate","+",7,"PPI"]
["RXN-9106","2.5.1.91","(\"PDSS1\" \"PDSS2\")","(\"decaprenyl diphosphate synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","+",7,"DELTA3-ISOPENTENYL-PP","-->","CPD-9610","+",7,"PPI"]
["RXN-11802","2.5.1.95","(\"gumL\")","(\"xanthan ketal pyruvate transferase\")","D-Man-&beta;-(1","-->","4)-GlcA-&beta;-(1","-->","2)-6-<i>O</i>-acetyl-D-Man-&alpha;-(1","-->","3)-D-Glc-&beta;-(1","-->","4)-D-Glc-&alpha;-1-diphospho-<i>ditrans,octacis</i>-undecaprenol","+","phospho<i>enol</i>pyruvate","-->","4,6-CH3(COO-)C-D-Man-&beta;-(1","-->","4)-GlcA-&beta;-(1","-->","2)-6-<i>O</i>-acetyl-D-Man-&alpha;-(1","-->","3)-D-Glc-&beta;-(1","-->","4)-D-Glc-&alpha;-1-diphospho-<i>ditrans,octacis</i>-undecaprenol","+","Pi"]
["RXN-12321","2.5.1.96","(\"crtM\")","(\"dehydrosqualene synthase\")",2,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","15-<i>cis</i>-4,4'-diapophytoene","+",2,"PPI"]
["RXN0-5200","2.6.1.-","(\"avtA\")","(\"valine-pyruvate aminotransferase\")","an aminated amine donor","+","2-OXOBUTANOATE","<=>","a deaminated amine donor","+","CPD-3686"]
["RXN-10822","2.6.1.-","(\"gabT\")","(\"4-aminobutyrate aminotransferase\")","CPD-11725","+","2-KETOGLUTARATE","-->","CPD-11726","+","GLT"]
["RXN-11724","2.6.1.-","(\"salW\")","(\"3-[(1<i>S</i>)-cyclohex-3-en-1-yl)]-2-oxopropanoate aminotransferase\")","3-[(1<i>S</i>)-cyclohex-3-en-1-yl)]-2-oxopropanoate","+","an aminated amine donor","-->","L-3-cyclohex-2'-enylalanine","+","a deaminated amine donor"]
["RXN-10139","2.6.1.-","(\"TAA1\")","(\"tryptophan aminotransferase\")","TRP","+","PYRUVATE","-->","L-ALPHA-ALANINE","+","INDOLE_PYRUVATE"]
["VALGLU-RXN","2.6.1.-",null,null,"5-ACETAMIDOVALERATE","+","2-KETOGLUTARATE","+","WATER","<=>","GLT","+","CPD-280","+","ACET"]
["R562-RXN","2.6.1.-",null,null,"CPD-884","+","2-KETOGLUTARATE","-->","GLT","+","6-OXO-HEXANOATE"]
["RXNQT-4349","2.6.1.-",null,null,"CPDQT-41","+","a standard &alpha; amino acid","-->","CPDQT-277","+","a 2-oxo carboxylate"]
["ASPAMINOTRANS-RXN","2.6.1.1","(\"Got1\" \"aspB-2\" \"aspC\" \"AAT2\" \"GOT1\" \"GOT1\" \"serC\" \"aspC\")","(\"aspartate aminotransferase, PLP-dependent\" \"phosphoserine aminotransferase\" \"cytoplasmic aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate transaminase [multifunctional]\")","L-ASPARTATE","+","2-KETOGLUTARATE","<->","GLT","+","OXALACETIC_ACID"]
["ALANINE--OXO-ACID-AMINOTRANSFERASE-RXN","2.6.1.12",null,null,"L-ALPHA-ALANINE","+","a 2-oxo carboxylate","<=>","PYRUVATE","+","an L-amino acid"]
["L-GLN-FRUCT-6-P-AMINOTRANS-RXN","2.6.1.16","(\"Gfpt1\" \"GFPT1\" \"GFA1\" \"ptmF\" \"ptmA\" \"glmS\")","(\"L-glutamine:D-fructose-6-phosphate aminotransferase\" \"D-glucosamine-6-phosphate synthase\" \"glucosamine-6-phosphate synthase\" \"glutamine:fructose-6-phosphate amidotransferase I\" \"glutamine:fructose-6-phosphate amidotransferase\")","FRUCTOSE-6P","+","GLN","-->","D-GLUCOSAMINE-6-P","+","GLT"]
["ALANINE-AMINOTRANSFERASE-RXN","2.6.1.2","(\"aat\" \"GPT\" \"GPT2\" \"TAA1\" \"AOAT2\" \"AOAT1\" \"alaC\" \"alaA\" \"alaB\")","(\"glutamate-pyruvate aminotransferase\" \"glutamate-pyruvate aminotransferase\" \"glutamate-pyruvate aminotransferase\" \"alanine transaminase\" \"alanine transaminase\" \"tryptophan aminotransferase\" \"alanine aminotransferase\" \"alanine aminotransferase 2\" \"alanine aminotransferase 1\" \"alanine aminotransferase\" \"alanine aminotransferase\")","2-KETOGLUTARATE","+","L-ALPHA-ALANINE","<->","GLT","+","PYRUVATE"]
["D-ALANINE-AMINOTRANSFERASE-RXN","2.6.1.21",null,null,"2-KETOGLUTARATE","+","D-ALANINE","<=>","D-GLT","+","PYRUVATE"]
["RXN-7708","2.6.1.28","(\"ARO8\" \"ARO9\")","(\"aromatic amino acid aminotransferase II\" \"aromatic amino acid aminotransferase I\")","MET","+","keto-phenylpyruvate","-->","CPD-479","+","PHE"]
["DIAMTRANSAM-RXN","2.6.1.29","(\"ygjG\")","(\"putrescine aminotransferase / diamine transaminase\")","an aliphatic &alpha;,&omega;-diamine","+","2-KETOGLUTARATE","<->","GLT","+","an aliphatic &omega;-aminoaldehyde"]
["2.6.1.33-RXN","2.6.1.33","(\"desI\" \"eryCIV\")","(\"dTDP-4-amino-4,6-dideoxy-<small>D</small>-glucose transaminase\" \"dTDP-4-amino-4,6-dideoxy-<small>D</small>-glucose transaminase\")","2-KETOGLUTARATE","+","dTDP-4-amino-4,6-dideoxy-&alpha;-D-glucopyranose","<--","GLT","+","dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose"]
["2.6.1.34-RXN","2.6.1.34",null,null,"2-KETOGLUTARATE","+","UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL","<=>","GLT","+","UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU"]
["2-AMINOADIPATE-AMINOTRANSFERASE-RXN","2.6.1.39","(\"lysN\" \"Aadat\" \"AADAT\")","(\"2-aminoadipate-2-oxoglutarate aminotransferase\" \"&alpha;-aminoadipate aminotransferase\" \"&alpha;-aminoadipate aminotransferase\")","CPD-468","+","2-KETOGLUTARATE","<->","GLT","+","2K-ADIPATE"]
["BRANCHED-CHAINAMINOTRANSFERVAL-RXN","2.6.1.42","(\"ilvE\" \"BAT1\" \"ilvE\" \"ilvE\")","(\"branched-chain amino-acid aminotransferase\" \"branched-chain amino acid aminotransferase\" \"branched-chain amino acid aminotransferase\" \"branched-chain-amino-acid aminotransferase\" \"branched chain amino acid transaminase\")","VAL","+","2-KETOGLUTARATE","<->","GLT","+","2-KETO-ISOVALERATE"]
["SERINE--GLYOXYLATE-AMINOTRANSFERASE-RXN","2.6.1.45","(\"sgaA\" \"sgaA\")","(\"serine-glyoxylate aminotransferase\" \"serine-glyoxylate aminotransferase\")","GLYOX","+","SER","-->","OH-PYR","+","GLY"]
["2.6.1.46-RXN","2.6.1.46","(\"ectB\")","(\"diaminobutyrate aminotransferase\")","PYRUVATE","+","CPD-470","<->","L-ASPARTATE-SEMIALDEHYDE","+","L-ALPHA-ALANINE"]
["2.6.1.50-RXN","2.6.1.50","(\"stsC\")","(\"L-glutamine:2-keto-<i>myo</i>-inositol aminotransferase\")","CPD-365","+","GLN","<->","CPD-1105","+","2-KETO-GLUTARAMATE"]
["RXN-2301","2.6.1.55","(\"toa\")","(\"taurine:2-oxoglutarate aminotransferase\" \"taurine:&alpha;-ketoglutarate aminotransferase\")","TAURINE","+","2-KETOGLUTARATE","<->","GLT","+","SULFOACETALDEHYDE"]
["2.6.1.57-RXN","2.6.1.57",null,null,"an aromatic amino acid","+","2-KETOGLUTARATE","+",3,"PROTON","<=>","an aromatic oxo-acid","+","GLT"]
["RXN3O-4157","2.6.1.58","(\"ARO9\" \"TAA1\")","(\"tryptophan aminotransferase\" \"aromatic amino acid aminotransferase II\")","TYR","+","PYRUVATE","-->","P-HYDROXY-PHENYLPYRUVATE","+","L-ALPHA-ALANINE"]
["2.6.1.60-RXN","2.6.1.60",null,null,"GLYOX","+","an aromatic amino acid","+",3,"PROTON","<=>","GLY","+","an aromatic oxo-acid"]
["VALINE-PYRUVATE-AMINOTRANSFER-RXN","2.6.1.66","(\"avtA\")","(\"valine-pyruvate aminotransferase\")","PYRUVATE","+","VAL","<->","L-ALPHA-ALANINE","+","2-KETO-ISOVALERATE"]
["2.6.1.70-RXN","2.6.1.70",null,null,"keto-phenylpyruvate","+","L-ASPARTATE","<=>","PHE","+","OXALACETIC_ACID"]
["LYSINE--PYRUVATE-6-AMINOTRANSFERASE-RXN","2.6.1.71",null,"(\"L-lysine:pyruvate aminotransferase\")","PYRUVATE","+","LYS","-->","L-ALPHA-ALANINE","+","(<i>S</i>)-2-amino-6-oxohexanoate"]
["R101-RXN","2.6.1.76","(\"ectB\" \"dat\" \"pvdH\" \"rhbA\" \"VC1625\")","(\"L-2,4-diaminobutyrate aminotransferase/decarboxylase\" \"diaminobutyrate--2-oxoglutarate transaminase\" \"L-2,4-diaminobutyrate:2-ketoglutarate 4-aminotransferase\" \"diaminobutyrate aminotransferase\" \"diaminobutyrate aminotransferase\")","CPD-470","+","2-KETOGLUTARATE","<->","L-ASPARTATE-SEMIALDEHYDE","+","GLT"]
["2.6.1.80-RXN","2.6.1.80","(\"OsNAAT1\" \"naatA\" \"naatB\")","(\"nicotianamine transferase\" \"nicotianamine transferase\" \"nicotianamine transferase\")","CPD-463","+","2-KETOGLUTARATE","-->","GLT","+","CPD-7228"]
["RXN-7737","2.6.1.83","(\"AT4G33680\" \"dapL\")","(\"L,L-diaminopimelate aminotransferase\" \"L,L-diaminopimelate aminotransferase\")","LL-DIAMINOPIMELATE","+","2-KETOGLUTARATE","<--","(<i>S</i>)-2,3,4,5-tetrahydrodipicolinate","+","GLT","+","WATER","+","PROTON"]
["RXN-8956","2.6.1.84","(\"aruH\")","(\"L-arginine:pyruvate transaminase\")","ARG","+","PYRUVATE","-->","CPD-824","+","L-ALPHA-ALANINE"]
["RXN-12810","2.6.1.89",null,null,"dTDP-3-amino-3,6-dideoxy-&alpha;-D-glucopyranose","+","2-KETOGLUTARATE","<=>","dTDP-3-dehydro-6-deoxy-&alpha;-D-glucopyranose","+","GLT"]
["OXIMINOTRANSFERASE-RXN","2.6.3.1",null,null,"ACETONE","+","CPD-3344","<=>","ACETONE-OXIME","+","PYRUVATE"]
["RXN-12304","2.7.1.-","(\"AT5G58560\")","(\"prenyl alcohol kinase\")","(<i>2E,6E</i>)-farnesol","+","ATP","<=>","2-<i>trans</i>,-6-<i>trans</i>-farnesyl monophosphate","+","ADP","+","PROTON"]
["RXN-12325","2.7.1.-","(\"AT5G58560\")","(\"prenyl alcohol kinase\")","CPD-9087","+","ATP","<=>","all-<i>trans</i>-geranyl-geranyl monophosphate","+","ADP","+","PROTON"]
["RXN-11710","2.7.1.-","(\"gtp3\")","(\"glycerol-2-phosphotransferase\")","GLYCEROL","+","ATP","-->","CPD-536","+","ADP","+","PROTON"]
["RXN0-6564","2.7.1.-","(\"thrB\")","(\"homoserine kinase\")","CPD0-2189","+","ATP","<=>","4-PHOSPHONOOXY-THREONINE","+","ADP","+","PROTON"]
["RXN0-5121","2.7.1.-","(\"waaP\")","(\"lipopolysaccharide core heptose (I) kinase\")","glucosyl-(heptosyl)<sub>2</sub>-Kdo<sub>2</sub>-lipid A","+","ATP","-->","glucosyl-(heptosyl)<sub>2</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ADP","+","PROTON"]
["RXN0-5123","2.7.1.-","(\"waaY\")","(\"lipopolysaccharide core heptose (II) kinase\")","glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ATP","-->","glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","+","ADP","+","PROTON"]
["RXN-12960","2.7.1.-",null,null,"ATP","+","ALPHA-MALTOSE","<=>","ADP","+","maltose-1-phosphate","+","PROTON"]
["PHOSPHOGLUCOKINASE-RXN","2.7.1.10",null,null,"GLC-1-P","+","ATP","<=>","ALPHA-GLUCOSE-16-BISPHOSPHATE","+","ADP","+","PROTON"]
["6-PHOSPHOFRUCTO-2-KINASE-RXN","2.7.1.105",null,null,"FRUCTOSE-6P","+","ATP","<=>","CPD-535","+","ADP","+","PROTON"]
["GLUCOSE-16-BISPHOSPHATE-SYNTHASE-RXN","2.7.1.106",null,null,"GLC-1-P","+","1,3-bisphospho-D-glycerate","<=>","ALPHA-GLUCOSE-16-BISPHOSPHATE","+","G3P","+","PROTON"]
["AMP--THYMIDINE-KINASE-RXN","2.7.1.114",null,null,"AMP","+","THYMIDINE","<=>","TMP","+","ADENOSINE"]
["XYLITOL-KINASE-RXN","2.7.1.122",null,null,"D-xylitol","+","ATP","<=>","CPD-496","+","ADP","+","PROTON"]
["DEHYDOGLUCONOKINASE-RXN","2.7.1.13",null,"(\"2-ketogluconokinase\")","2-keto-D-gluconate","+","ATP","-->","CPD-339","+","ADP","+","PROTON"]
["MACROLIDE-2-KINASE-RXN","2.7.1.136",null,null,"OLEANDOMYCIN","+","ATP","<=>","OLEANDOMYCIN-2-O-PHOSPHATE","+","ADP","+","PROTON"]
["2.7.1.140-RXN","2.7.1.140","(\"IPK2&alpha;\" \"IPK2&beta;\" \"IPMK\")","(\"inositol 1,3,4,6-tetrakisphosphate 5-kinase\" \"inositol-1,3,4,6-tetrakis phosphate 5-kinase\" \"inositol polyphosphate multiple-kinase 2&beta;\" \"inositol polyphosphate multiple-kinase 2&alpha;\")","CPD-505","+","ATP","-->","CPD-1107","+","ADP","+","PROTON"]
["2.7.1.145-RXN","2.7.1.145",null,null,"a deoxynucleoside","+","ATP","<=>","a deoxyribonucleoside monophosphate","+","ADP"]
["RXN-10957","2.7.1.149","(\"PIP4K2A\")","(\"phosphatidylinositol-5-phosphate 4-kinase\")","a 1-phosphatidyl-1D-myo-inositol 3-phosphate","+","ATP","<=>","a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate","+","ADP","+","PROTON"]
["2.7.1.149-RXN","2.7.1.149","(\"PIP4K2A\")","(\"phosphatidylinositol-5-phosphate 4-kinase\")","a 1-phosphatidyl-1D-myo-inositol 5-phosphate","+","ATP","-->","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4,5-bisphosphate","+","ADP","+","PROTON"]
["RXN-7184","2.7.1.151","(\"IPK2&alpha;\" \"IPK2&beta;\" \"IPK2\")","(\"inositol polyphosphate multikinase\" \"inositol polyphosphate multiple-kinase 2&beta;\" \"inositol polyphosphate multiple-kinase 2&alpha;\")","CPD-506","+","ATP","-->","CPD-1107","+","ADP","+","PROTON"]
["2.7.1.156-RXN","2.7.1.156","(\"cobU\" \"cobP\")","(\"CobP\" \"CobU\")","a purine triphosphate","+","ADENOSYLCOBINAMIDE","<=>","ADENOSYLCOBINAMIDE-P","+","a purine diphosphate"]
["RXN-7163","2.7.1.158","(\"IPK1\" \"IPK1\" \"IPPK\")","(\"inositol-1,3,4,5,6-pentakisphosphate 2-kinase\" \"inositol (1,3,4,5,6)-pentakisphosphate 2-kinase\" \"Ins(1,4,5,6)P<sub>4</sub> 2-kinase / Ins(1,3,4,5,6)P<sub>5</sub> 2-kinase\" \"polyphosphate 2-kinase\")","CPD-1107","+","ATP","-->","MI-HEXAKISPHOSPHATE","+","ADP","+","PROTON"]
["RIBULOKIN-RXN","2.7.1.16","(\"araB\")","(\"L-ribulokinase\")","ATP","+","L(or D)-ribulose","-->","ADP","+","L(or D)-ribulose 5-phosphate"]
["RXN-10030","2.7.1.163",null,null,"HYGROMYCIN-B","+","ATP","<=>","CPD-10790","+","ADP","+","PROTON"]
["RXN-11364","2.7.1.168","(\"hddA\")","(\"D-<i>glycero</i>-&alpha;-D-<i>manno</i>-heptose-7-phosphate kinase\")","D-<i>glycero</i>-&alpha;-D-<i>manno</i>-heptose-7-phosphate","+","ATP","-->","CPD-12334","+","ADP","+","PROTON"]
["RXN-12003","2.7.1.172","(\"FN3KRP\")","(\"ribulosamine-3-kinase\")","a [protein]-<i>N</i><sup>6</sup>-D-ribulosyl-L-lysine","+","ATP","<=>","a [protein]-<i>N</i><sup>6</sup>-(3-<i>O</i>-phospho-D-ribulosyl)-L-lysine","+","ADP"]
["PHOSPHORIBOKINASE-RXN","2.7.1.18",null,null,"RIBOSE-5P","+","ATP","<=>","RIBOSE-15-BISPHOSPHATE","+","ADP","+","PROTON"]
["DURIDKI-RXN","2.7.1.21","(\"tdk\")","(\"thymidine kinase / deoxyuridine kinase\")","DEOXYURIDINE","+","ATP","-->","DUMP","+","ADP","+","PROTON"]
["RIBOFLAVINKIN-RXN","2.7.1.26","(\"FMN1\" \"ribC\" \"AT4G21470\" \"RFK\" \"ribF\")","(\"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"riboflavin kinase\" \"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"FMN adenylyltransferase / riboflavin kinase\" \"riboflavin kinase\")","RIBOFLAVIN","+","ATP","-->","FMN","+","ADP","+","PROTON"]
["TRIOKINASE-RXN","2.7.1.28",null,null,"GLYCERALD","+","ATP","-->","GAP","+","ADP","+","PROTON"]
["GLYCEROL-KIN-RXN","2.7.1.30","(\"glpK1\" \"glpK2\" \"At1g80460\" \"glpK\")","(\"glycerol kinase\" \"glycerol kinase\" \"glycerol kinase 2\" \"glycerol kinase 1\")","GLYCEROL","+","ATP","<->","GLYCEROL-3P","+","ADP","+","PROTON"]
["PYRIDOXKIN-RXN","2.7.1.35","(\"pdxK\" \"pdxY\")","(\"pyridoxal kinase 2\" \"pyridoxamine kinase / hydroxymethylpyrimidine kinase / pyridoxal kinase\")","ATP","+","PYRIDOXAL","-->","ADP","+","PYRIDOXAL_PHOSPHATE","+","PROTON"]
["RXN-11503","2.7.1.4",null,"(\"hexokinase\")","D-fructose","+","ATP","-->","FRUCTOSE-6P","+","ADP","+","PROTON"]
["GALACTURONOKINASE-RXN","2.7.1.44",null,"(\"D-galacturonokinase\")","D-GALACTURONATE","+","ATP","-->","CPD-501","+","ADP","+","PROTON"]
["DEOXYGLUCONOKIN-RXN","2.7.1.45","(\"kdgK\" \"kdgK\" \"kdgK\")","(\"2-keto-3-deoxygluconokinase\" \"2-dehydro-3-deoxy-D-gluconate kinase\" \"2-keto-3-deoxy-gluconate kinase\")","2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","ATP","-->","2-KETO-3-DEOXY-6-P-GLUCONATE","+","ADP","+","PROTON"]
["OHMETPYRKIN-RXN","2.7.1.49","(\"TH1\" \"thiD\" \"thiD\" \"pdxK\")","(\"pyridoxamine kinase / hydroxymethylpyrimidine kinase / pyridoxal kinase\" \"hydroxymethylpyrimidine kinase / phosphohydroxymethylpyrimidine kinase\" \"4-amino-2-methyl-5-phosphomethylpyrimidine kinase\" \"4-amino-2-methyl-5-phosphomethylpyrimidine kinase\")","ATP","+","HMP","<->","ADP","+","4-amino-2-methyl-5-phosphomethylpyrimidine","+","PROTON"]
["LYXK-RXN","2.7.1.53","(\"lyxK\")","(\"L-xylulose kinase\")","L-XYLULOSE","+","ATP","-->","L-XYLULOSE-5-P","+","ADP","+","PROTON"]
["N-ACETYLGLUCOSAMINE-KINASE-RXN","2.7.1.59","(\"nagK\")","(\"N-acetyl-D-glucosamine kinase\" \"<i>N</i>-acetylglucosamine kinase\")","<i>N</i>-acetyl-&beta;-D-glucosamine","+","ATP","-->","N-ACETYL-D-GLUCOSAMINE-6-P","+","ADP","+","PROTON"]
["GALACTOKIN-RXN","2.7.1.6","(\"galK\" \"AGK1\" \"GALK\" \"galK\")","(\"galactokinase\" \"galactokinase\" \"galactokinase\" \"galactokinase\" \"galactokinase\")","ALPHA-D-GALACTOSE","+","ATP","<->","GALACTOSE-1P","+","ADP","+","PROTON"]
["2.7.1.62-RXN","2.7.1.62",null,null,"PHOSPHORAMIDATE","+","a hexose","<=>","AMMONIA","+","an &alpha;-hexose-1-phosphate"]
["1-PHOSPHATIDYLINOSITOL-KINASE-RXN","2.7.1.67","(\"PI4KA\" \"PI4KB\" \"PI4K2A\" \"PI4K2B\")","(\"phosphatidylinositol 4-kinase type-2 beta\" \"phosphatidylinositol 4-kinase type 2-alpha\" \"phosphatidylinositol 4-kinase beta\" \"phosphatidylinositol 4 kinase alpha\")","an L-1-phosphatidyl-inositol","+","ATP","-->","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4-phosphate","+","ADP","+","PROTON"]
["FRUCTOSEPHOSPHO-RXN","2.7.1.69",null,null,"D-fructose","+","a protein-<i>N<sup>&pi;</sup></i>-phospho-L-histidine","<=>","a [protein]-L-histidine","+","FRU1P","+","WATER"]
["MANNKIN-RXN","2.7.1.7","(\"Hxk2\")","(\"mannokinase\" \"hexokinase\" \"mannokinase\" \"hexokinase\")","MANNOSE","+","ATP","-->","D-mannose 6-phosphate","+","ADP","+","PROTON"]
["DEOXYCYTIDINE-KINASE-RXN","2.7.1.74",null,null,"DEOXYCYTIDINE","+","a nucleoside triphosphate","<=>","DCMP","+","a nucleoside diphosphate","+","PROTON"]
["GLUCOSAMINE-KINASE-RXN","2.7.1.8","(\"gspK\")","(\"glucosamine kinase\")","GLUCOSAMINE","+","ATP","-->","D-GLUCOSAMINE-6-P","+","ADP"]
["ALKYLGLYCERONE-KINASE-RXN","2.7.1.84",null,null,"O-ALKYLGLYCERONE","+","ATP","+","PROTON","<=>","O-ALKYLGLYCERONE-PHOSPHATE","+","ADP"]
["BETA-GLUCOSIDE-KINASE-RXN","2.7.1.85",null,null,"CELLOBIOSE","+","ATP","<=>","CPD-507","+","ADP","+","PROTON"]
["THIKIN-RXN","2.7.1.89","(\"thiK\")","(\"thiamin kinase\")","THIAMINE","+","ATP","-->","thiamin phosphate","+","ADP","+","PROTON"]
["ALKYLGLYCEROL-KINASE-RXN","2.7.1.93",null,null,"1-alkyl-<i>sn</i>-glycerol","+","ATP","<=>","a 1-alkyl-<i>sn</i>-glycerol-3-phosphate","+","ADP","+","PROTON"]
["PROTEIN-KINASE-RXN","2.7.11.1","(\"yeaG\" \"rdoA\")","(\"serine/threonine protein kinase\" \"protein kinase\")","a protein","+","ATP","-->","a phosphoprotein","+","ADP"]
["2.7.11.10-RXN","2.7.11.10",null,null,"ATP","+","an I&kappa;B protein","<=>","ADP","+","a phosphorylated I&kappa;B protein"]
["2.7.11.15-RXN","2.7.11.15",null,null,"ATP","+","a &beta;-adrenergic receptor","<=>","ADP","+","a phosphorylated &beta;-adrenergic receptor"]
["2.7.11.2-RXN","2.7.11.2",null,null,"ATP","+","a pyruvate dehydrogenase","<=>","ADP","+","a phosphorylated pyruvate dehydrogenase"]
["2.7.11.24-RXN","2.7.11.24",null,null,"ATP","+","a protein","<=>","ADP","+","a phosphoprotein"]
["2.7.11.25-RXN","2.7.11.25",null,null,"ATP","+","mitogen-activated protein kinase kinase","<=>","ADP","+","phosphorylated mitogen-activated protein kinase kinase"]
["2.7.11.29-RXN","2.7.11.29",null,null,"ATP","+","[low-density-lipoprotein receptor]-L-serine","<=>","ADP","+","[low-density-lipoprotein receptor]-O-phospho-L-serine"]
["PHOSICITDEHASE-RXN","2.7.11.5","(\"aceK\")","(\"isocitrate dehydrogenase phosphatase / isocitrate dehydrogenase kinase\")","an isocitrate dehydrogenase","+","ATP","-->","a phosphorylated isocitrate dehydrogenase","+","ADP"]
["2.7.12.1-RXN","2.7.12.1",null,null,"ATP","+","a protein","<=>","ADP","+","a phosphoprotein"]
["2.7.12.2-RXN","2.7.12.2",null,null,"ATP","+","a protein","<=>","ADP","+","a phosphoprotein"]
["RXN-7958","2.7.2.1",null,null,"ATP","+","PROPIONATE","<=>","ADP","+","PROPIONYL-P"]
["BRANCHED-CHAIN-FATTY-ACID-KINASE-RXN","2.7.2.14",null,null,"ISOBUTYRATE","+","ATP","<=>","ISOBUTANOATE-P","+","ADP"]
["ASPARTATEKIN-RXN","2.7.2.4","(\"lysC&alpha;\" \"lysC&beta;\" \"lysC&alpha;\" \"lysC&beta;\" \"yclM\" \"AT3G02020\" \"metL\" \"thrA\" \"lysC\")","(\"aspartate kinase III\" \"aspartate kinase / homoserine dehydrogenase\" \"aspartate kinase / homoserine dehydrogenase\" \"aspartate kinase\" \"aspartate kinase III\" \"aspartate kinase II\" \"aspartokinase\" \"aspartokinase\")","L-ASPARTATE","+","ATP","<->","L-BETA-ASPARTYL-P","+","ADP"]
["FORMATE-KINASE-RXN","2.7.2.6",null,null,"FORMATE","+","ATP","<=>","CPD-495","+","ADP"]
["CREATINE-KINASE-RXN","2.7.3.2","(\"CKM\" \"CKB\" \"CKMT1A\" \"CKMT1B\" \"CKMT2\")","(\"sarcomeric mitochondrial creatine kinase\" \"ubiquitous mitochondrial creatine kinase\" \"creatine kinase MB isoform\" \"creatine kinase BB isoform\" \"creatine kinase MM isoform\")","CREATINE","+","ATP","<->","CREATINE-P","+","ADP","+","PROTON"]
["HYPOTAUROCYAMINE-KINASE-RXN","2.7.3.6",null,null,"HYPOTAUROCYAMINE","+","ATP","<=>","NOMEGA-PHOSPHOHYPOTAUROCYAMINE","+","ADP","+","PROTON"]
["RXN-7763","2.7.4.-",null,"(\"phytyl-P kinase\")","CPD-7025","+","a nucleoside triphosphate","-->","PHYTYL-PYROPHOSPHATE","+","a nucleoside diphosphate"]
["RXN-11628","2.7.4.-",null,null,"all-<i>trans</i>-geranyl-geranyl monophosphate","+","CTP","<=>","GERANYLGERANYL-PP","+","CDP"]
["RXN-7912","2.7.4.12",null,null,"ATP","+","TMP","<=>","ADP","+","TDP"]
["THIAMIN-DIPHOSPHATE-KINASE-RXN","2.7.4.15",null,null,"thiamin diphosphate","+","ATP","<=>","CPD-611","+","ADP"]
["PHOSPHOMEVALONATE-KINASE-RXN","2.7.4.2","(\"erg8\" \"PMVK\")","(\"phosphomevalonate kinase\" \"phosphomevalonate kinase\" \"phosphomevalonate kinase\")","CPD-499","+","ATP","<->","CPD-641","+","ADP"]
["2.7.4.20-RXN","2.7.4.20",null,null,"CPD-224","+","(polyphosphate)<sub>(n)</sub>","<=>","a dolichyl phosphate","+","(polyphosphate)<sub>(n+1)</sub>"]
["2.7.4.22-RXN","2.7.4.22","(\"pyrH\" \"pyrH\")","(\"uridylate kinase\" \"uridylate kinase\")","ATP","+","UMP","<->","ADP","+","UDP"]
["RXN-10979","2.7.4.24","(\"PPIP5K1\" \"PPIP5K2\")","(\"inositol hexakisphosphate/diphosphoinositol-pentakisphosphate kinase 2\" \"inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1\")","5-DIPHOSPHO-1D-MYO-INOSITOL-12346P","+","ATP","-->","CPD-11939","+","ADP"]
["NUCLEOSIDE-PHOSPHATE-KINASE-RXN","2.7.4.4",null,null,"ATP","+","a nucleoside monophosphate","<=>","ADP","+","a nucleoside diphosphate"]
["DTDPKIN-RXN","2.7.4.6","(\"NME1\" \"NME2\" \"ndk\" \"ndk\")","(\"nucleoside diphosphate kinase\" \"nucleoside-diphosphate kinase\" \"nucleoside diphosphate kinase\")","TDP","+","ATP","-->","TTP","+","ADP"]
["DGDPKIN-RXN","2.7.4.6","(\"NME1\" \"NME2\" \"ndk\")","(\"nucleoside diphosphate kinase\" \"nucleoside diphosphate kinase\")","dGDP","+","ATP","-->","DGTP","+","ADP"]
["GUANYL-KIN-RXN","2.7.4.8","(\"gmk\" \"gmk\")","(\"guanylate kinase\" \"guanylate kinase\")","GMP","+","ATP","<->","GDP","+","ADP"]
["NUCLEOTIDE-PYROPHOSPHOKINASE-RXN","2.7.6.4",null,null,"a nucleoside monophosphate","+","ATP","<=>","5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE","+","AMP","+","PROTON"]
["GTPPYPHOSKIN-RXN","2.7.6.5","(\"relA\")","(\"GDP pyrophosphokinase / GTP pyrophosphokinase\")","GTP","+","ATP","-->","GDP-TP","+","AMP"]
["RXN-11988","2.7.7.-","(\"jadQ\")","(\"glucose-1-phosphate nucleotidyltransferase\")","GLC-1-P","+","a nucleoside triphosphate","+","PROTON","-->","an NDP-&alpha;-D-glucose","+","PPI"]
["RXN4FS-3","2.7.7.-",null,"(\"N-dimethylphosphoethanolamine cytidylyltransferase\")","CPD-5441","+","CTP","+","PROTON","-->","CDP-<i>N</i>-dimethylethanolamine","+","PPI"]
["GALACTURIDYLYLTRANS-RXN","2.7.7.12","(\"UT\" \"galT\")","(\"galactose-1-phosphate uridylyltransferase\" \"galactose-1-phosphate uridylyltransferase\" \"galactose 1-phosphate uridyl transferase\")","UDP-GLUCOSE","+","GALACTOSE-1P","<->","GLC-1-P","+","UDP-GALACTOSE"]
["2.7.7.13-RXN","2.7.7.13","(\"CYT1\" \"algA\" \"GMPP\" \"PH0925\" \"cpsB\")","(\"mannose-1-phosphate guanylyltransferase\" \"mannose-1-phosphate-guanyltransferase\" \"GDP-D-mannose pyrophosphorylase / phosphomannose isomerase\" \"GDP-D-glucose pyrophosphorylase / GDP-D-mannose pyrophosphorylase\" \"phosphomannose isomerase / GDP-D-mannose pyrophosphorylase\" \"GDP-D-mannose pyrophosphorylase\")","MANNOSE-1P","+","GTP","+","PROTON","<->","GDP-MANNOSE","+","PPI"]
["FADSYN-RXN","2.7.7.2","(\"FAD1\" \"ribC\" \"AT4G21470\" \"FLAD1\" \"ribL\" \"ribF\")","(\"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"FAD synthase\" \"FAD synthetase\" \"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"FMN adenylyltransferase / riboflavin kinase\" \"FAD synthetase\")","FMN","+","ATP","+",2,"PROTON","-->","FAD","+","PPI"]
["2.7.7.28-RXN","2.7.7.28",null,null,"a nucleoside triphosphate","+","an &alpha;-D-aldose-1-phosphate","+","PROTON","<=>","PPI","+","NDP-HEXOSE"]
["2.7.7.33-RXN","2.7.7.33","(\"ascA\")","(\"&alpha;-D-glucose-1-phosphate cytidylyltransferase\" \"glucose-1-phosphate nucleotidyltransferase\")","GLC-1-P","+","CTP","+","PROTON","<->","CDP-&alpha;-D-glucose","+","PPI"]
["2.7.7.34-RXN","2.7.7.34","(\"GMPP\")","(\"GDP-D-glucose pyrophosphorylase / GDP-D-mannose pyrophosphorylase\" \"glucose-1-phosphate guanylyltransferase\" \"glucose-1-phosphate nucleotidyltransferase\")","GLC-1-P","+","GTP","+","PROTON","<->","GDP-D-GLUCOSE","+","PPI"]
["RXN-7381","2.7.7.37",null,null,"CPD-1825","+","UDP","+","PROTON","<=>","UDP-L-ARABINOSE","+","Pi"]
["SULFATE-ADENYLYLTRANS-RXN","2.7.7.4","(\"met3\" \"APS1\" \"APS3\" \"APS4\" \"APS2\" \"sat\" \"sat\" \"sat\" \"cysD\" \"cysN\" \"cysN\" \"cysD\")","(\"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"ATP sulfurylase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"ATP sulfurylase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\")","SULFATE","+","ATP","+","PROTON","<->","APS","+","PPI"]
["RXN-9990","2.7.7.43","(\"Cmas\" \"Cmas\" \"neuA\")","(\"cytidine 5'-monophosphate <i>N</i>-acetylneuraminate synthetase\" \"cytidine 5'-monophosphate <i>N</i>-acetylneuraminate synthetase\" \"cytidine 5'-monophosphate <i>N</i>-acetylneuraminate synthetase\")","N-ACETYLNEURAMINATE","+","CTP","-->","CMP-N-ACETYL-NEURAMINATE","+","PPI"]
["ACYLNEURAMINATE-CYTIDYLYLTRANSFERASE-RXN","2.7.7.43",null,null,"an <i>N</i>-acylneuraminate","+","CTP","+","PROTON","<=>","a CMP-<i>N</i>-acylneuraminate","+","PPI"]
["RNA-DIRECTED-RNA-POLYMERASE-RXN","2.7.7.48",null,null,"RNA<sub>(n)</sub>","+","a nucleoside triphosphate","<=>","RNA<sub>(n+1)</sub>","+","PPI"]
["RNA-URIDYLYLTRANSFERASE-RXN","2.7.7.52",null,"(\"RNA polymerase, core enzyme\")","RNA<sub>(n)</sub>","+","UTP","<=>","RNA<sub>(n+1)</sub>","+","PPI"]
["RXN0-6482","2.7.7.56","(\"rph\")","(\"RNase PH\")","a tRNA precursor with a short 3' extension","+","n ","Pi","-->","an uncharged tRNA","+","n ","a ribonucleoside diphosphate"]
["TRNA-NUCLEOTIDYLTRANSFERASE-RXN","2.7.7.56","(\"rph\")","(\"RNase PH\")","RNA<sub>(n+1)</sub>","+","Pi","<=>","RNA<sub>(n)</sub>","+","a nucleoside diphosphate"]
["2.7.7.60-RXN","2.7.7.60","(\"MCT\" \"ispD\")","(\"4-diphosphocytidyl-2C-methyl-D-erythritol synthase\" \"4-diphosphocytidyl-2C-methyl-D-erythritol synthase\")","2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE","+","CTP","+","PROTON","<->","4-CYTIDINE-5-DIPHOSPHO-2-C","+","PPI"]
["RXN-8655","2.7.7.63","(\"lplA\" \"lplB\" \"lplA\")","(\"lipoyl-protein ligase A\" \"lipoate-protein ligase A\")","lipoyl-adenylate","+","a non-lipoylated protein-lipoyl domain","-->","a lipoylated protein lipoyl-domain","+","AMP"]
["RXN-8077","2.7.7.68","(\"cofC\")","(\"2-phospho-L-lactate guanylyltransferase\")","S-PHOSPHOLACTATE","+","GTP","+","PROTON","-->","CPD-7601","+","PPI"]
["RXNQT-4141","2.7.7.69","(\"VTC5\" \"VTC2\")","(\"GDP-L-galactose phosphorylase\" \"GDP-L-galactose phosphorylase\")","GDP-L-GALACTOSE","+","Pi","-->","GDP","+","CPDQT-4","+","PROTON"]
["RXN-9789","2.7.7.73","(\"thiF\" \"thiF\")","(\"sulfur carrier protein ThiS adenylyltransferase\" \"[sulfur-carrier protein ThiS] adenylyltransferase\")","a ThiS sulfur-carrier protein","+","ATP","-->","a carboxy-adenylated-[ThiS sulfur-carrier protein]","+","PPI"]
["RXN-12486","2.7.7.78","(\"C15orf58\")","(\"GDP-D-glucose phosphorylase\")","GDP-D-GLUCOSE","+","Pi","<->","GLC-1-P","+","GDP","+","PROTON"]
["RXN-11361","2.7.7.80","(\"MOCS3\" \"moeB\")","(\"molybdopterin-synthase adenylyltransferase\" \"MOCS3 adenylyltransferase/sulfurtransferase\")","a small subunit of molybdopterin synthase","+","ATP","-->","a carboxy-adenylated small subunit of molybdopterin synthase","+","PPI"]
["GLUC1PURIDYLTRANS-RXN","2.7.7.9","(\"galU\" \"UGP\" \"gtaB\" \"USP\" \"UGP2\" \"Ugp2\" \"AT5G52560\" \"galU\")","(\"UTP--glucose-1-phosphate uridylyltransferase\" \"UTP:glucose-1-phosphate uridylyltransferase\" \"UDP-glucose pyrophosphorylase 2\" \"UDP-glucose pyrophosphorylase\" \"UDP-L-arabinose pyrophosphorylase [multifunctional]\" \"UDP-glucose pyrophosphorylase / UDP-galactose pyrophosphorylase\" \"UTP-glucose-1-phosphate uridylyltransferase\" \"UDP-glucose pyrophosphorylase\" \"UDP-glucose pyrophosphorylase\")","GLC-1-P","+","UTP","+","PROTON","<->","UDP-GLUCOSE","+","PPI"]
["CARDIOLIPSYN-RXN","2.7.8.-","(\"ybhO\" \"cls\")","(\"cardiolipin synthase\" \"cardiolipin synthase 2\")",2,"an L-1-phosphatidyl-glycerol","<->","a cardiolipin","+","GLYCEROL"]
["2.7.8.10-RXN","2.7.8.10",null,null,"SPHINGOSINE","+","CDP-CHOLINE","<=>","sphingosylphosphorylcholine","+","CMP","+","PROTON"]
["PHOSNACMURPENTATRANS-RXN","2.7.8.13","(\"mraY\")","(\"phospho-N-acetylmuramoyl-pentapeptide transferase\")","C1","+","<i>ditrans,octacis</i>-undecaprenyl phosphate","<->","C5","+","UMP"]
["RXN-8975","2.7.8.13","(\"mraY\")","(\"phospho-N-acetylmuramoyl-pentapeptide-transferase\")","C3","+","<i>ditrans,octacis</i>-undecaprenyl phosphate","<->","C4","+","UMP"]
["2.7.8.18-RXN","2.7.8.18",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","UDP-GALACTOSE","<=>","CPD-483","+","UMP","+","PROTON"]
["2.7.8.22-RXN","2.7.8.22",null,null,"a 1-alkenyl-2-acylglycerol","+","CDP-CHOLINE","<=>","a plasmenylcholine","+","CMP","+","PROTON"]
["2.7.8.25-RXN","2.7.8.25","(\"mdcB\" \"citG\")","(\"triphosphoribosyl-dephospho-CoA synthase\" \"2-(5''-triphosphoribosyl)-3'-dephosphocoenzyme-A synthase\")","DEPHOSPHO-COA","+","ATP","+","PROTON","-->","2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-","+","ADENINE"]
["COBALAMIN5PSYN-RXN","2.7.8.26","(\"cobS\" \"cobV\")","(\"adenosyl-cobalamin (5'-phosphate) synthase\" \"CobS\")","ADENOSYLCOBINAMIDE-GDP","+","&alpha;-ribazole-5'-phosphate","+","PROTON","-->","adenosylcobalamin 5'-phosphate","+","GMP"]
["CERAMIDE-CHOLINEPHOSPHOTRANSFERASE-RXN","2.7.8.3",null,null,"a ceramide","+","CDP-CHOLINE","<=>","a sphingomyelin","+","CMP","+","PROTON"]
["RXN-11879","2.7.8.34","(\"ipct/dipps\")","(\"bifubnctional CTP:inositol-1-phosphate cytidylyltransferase/CDP-inositol:inositol-1-phosphate transferase\")","CDP-1L-<i>myo</i>-inositol","+","1-L-MYO-INOSITOL-1-P","-->","CMP","+","bis(1L-<i>myo</i>-inositol) 3,1'-phosphate 1-phosphate","+","PROTON"]
["HOLO-ACP-SYNTH-RXN","2.7.8.7","(\"sfp\" \"AASDHPPT\" \"acpT\" \"acpS\")","(\"holo-[acyl-carrier-protein] synthase\" \"holo-[acyl carrier protein] synthase 2\" \"4'-phosphopantetheinyl transferase\" \"4'-phosphopantetheinyl transferase\")","an apo-[acp]","+","CO-A","-->","3-5-ADP","+","a holo-[acp]"]
["PHOSPHASERSYN-RXN","2.7.8.8","(\"TaPSS1\" \"pssA\" \"pssA\")","(\"phosphatidylserine synthase\" \"phosphatidylserine synthase\" \"phosphatidylserine synthase\")","a CDP-diacylglycerol","+","SER","<->","CMP","+","an L-1-phosphatidylserine","+","PROTON"]
["2.7.9.4-RXN","2.7.9.4","(\"GWD\")","(\"glucan, water dikinase\")","a linear &alpha;-D-glucan","+","ATP","+","WATER","<=>","[phospho-&alpha;-glucan]","+","AMP","+","Pi"]
["2.7.9.5-RXN","2.7.9.5","(\"PWD\")","(\"phosphoglucan, water dikinase\")","ATP","+","[phospho-&alpha;-glucan]","+","WATER","<=>","AMP","+","<i>O</i>-phospho-[phospho-&alpha;-glucan]","+","Pi"]
["THIAZOLSYN2-RXN","2.8.1.-","(\"thiG\" \"thiG\")","(\"thiazole synthase\" \"thiazole synthase\")","DEOXYXYLULOSE-5P","+","2-iminoacetate","+","a thiocarboxy-adenylated-[ThiS-Protein]","-->","2-[(2<i>R</i>,5<i>Z</i>)-(2-carboxy-4-methylthiazol-5(2<i>H</i>)-ylidene]ethyl phosphate","+","a ThiS sulfur-carrier protein","+",2,"WATER"]
["RXN0-6359","2.8.1.-",null,null,"<i>S</i>-sulfanyl-[acceptor]","+","HCN","<=>","an unsulfurated sulfur acceptor","+","HSCN","+",2,"PROTON"]
["RXN-8202","2.8.1.3","(\"FMP31\")","(\"thiosulfate&mdash;thiol sulfurtransferase\")","S2O3","+",2,"a thiol","-->","SO3","+","HS","+","a disulfide","+","PROTON"]
["RXN-9787","2.8.1.7","(\"iscS\")","(\"cysteine desulfurase\")","a [ThiI sulfur-carrier protein]-L-cysteine","+","CYS","-->","a [ThiI sulfur-carrier protein]-<i>S</i>-sulfanylcysteine","+","L-ALPHA-ALANINE"]
["RXN-8351","2.8.1.9","(\"ABA3\")","(\"molybdenum cofactor sulfurtransferase\")","CPD-8123","+","CYS","+",2,"PROTON","-->","thio-molybdenum cofactor","+","L-ALPHA-ALANINE","+","WATER"]
["RXNQT-4330","2.8.2.-","(\"AtST5a\" \"AtST5c\" \"AtST5b\")","(\"desulfoglucosinolate sulfotransferase\" \"desulfoglucosinolate sulfotransferase\" \"desulfoglucosinolate sulfotransferase\")","CPDQT-285","+","PAPS","-->","3-5-ADP","+","CPDQT-286","+","PROTON"]
["RXN-1443","2.8.2.-","(\"AtST5a\")","(\"desulfoglucosinolate sulfotransferase\")","CPD-1862","+","PAPS","-->","3-5-ADP","+","CPD-1863","+","PROTON"]
["RXN-11562","2.8.2.-","(\"HS6ST1\" \"HS6ST2\" \"HS6ST3\")","(\"[heparan-sulfate]-6-<i>O</i>-sulfotransferase 3\" \"[heparan-sulfate]-6-<i>O</i>-sulfotransferase 2\" \"[heparan-sulfate]-6-<i>O</i>-sulfotransferase 1\")","[heparan sulfate]-&alpha;-D-<i>N</i>-sulfoglucosamine","+","PAPS","-->","[heparan sulfate]-&alpha;-D-<i>N</i>-sulfoglucosamine-6-<i>O</i>-sulfate","+","3-5-ADP","+","PROTON"]
["RXN-10615","2.8.2.1","(\"SULT1A1\")","(\"sulfotransferase 1A1\")","LIOTHYRONINE","+","PAPS","-->","3-5-ADP","+","CPD-11408","+","PROTON"]
["RXN-10614","2.8.2.1","(\"SULT1A1\")","(\"sulfotransferase 1A1\")","L-THYROXINE","+","PAPS","-->","3-5-ADP","+","CPD-11407","+","PROTON"]
["RXN-11059","2.8.2.1",null,null,"N-ACETYL-SEROTONIN","+","PAPS","-->","CPD-12017","+","3-5-ADP"]
["RXN-8729","2.8.2.14",null,null,"GLYCOLITHOCHOLATE","+","PAPS","<=>","3-5-ADP","+","GLYCOLITHOCHOLATE-3-SULFATES","+","PROTON"]
["CHONDROITIN-6-SULFOTRANSFERASE-RXN","2.8.2.17","(\"CHST3\" \"CHST7\")","(\"chondroitin 6-sulfotransferase 2\" \"chondroitin 6-<i>O</i>-sulfotransferase 1\")","[chondroitin]-<i>N</i>-acetyl-galactosamine","+","PAPS","-->","[chondroitin]-6-<i>O</i>-sulfo-<i>N</i>-acetylgalactosamine","+","3-5-ADP","+","PROTON"]
["CORTISOL-SULFOTRANSFERASE-RXN","2.8.2.18",null,null,"CORTISOL","+","PAPS","<=>","3-5-ADP","+","CPD-517","+","PROTON"]
["ARYLSULFATE-SULFOTRANSFERASE-RXN","2.8.2.22",null,null,"a phenol","+","an aryl sulfate","<=>","an aryl sulfate","+","a phenol"]
["2.8.2.27-RXN","2.8.2.27",null,"(\"quercetin 3-sulfate 4'-sulfotransferase\")","CPD-1822","+","PAPS","-->","3-5-ADP","+","QUERCETIN-34-BISSULFATE","+","PROTON"]
["2.8.2.31-RXN","2.8.2.31",null,null,"PAPS","+","5-&alpha;-cholan-3-&alpha;,7-&alpha;,12-&alpha;,24-tetrol","<=>","3-5-ADP","+","5-&alpha;-cholan-3-&alpha;,7-&alpha;,12-&alpha;-triol 24-sulfate","+","PROTON"]
["2.8.2.32-RXN","2.8.2.32",null,null,"PAPS","+","5-BETA-SCYMNOL","<=>","3-5-ADP","+","5-BETA-SCYMNOL-SULFATE","+","PROTON"]
["ESTRONE-SULFOTRANSFERASE-RXN","2.8.2.4",null,null,"ESTRONE","+","PAPS","<=>","3-5-ADP","+","ESTRONE-SULFATE","+","PROTON"]
["TYROSINE-ESTER-SULFOTRANSFERASE-RXN","2.8.2.9",null,null,"L-TYROSINE-METHYL-ESTER","+","PAPS","<=>","3-5-ADP","+","L-TYROSINE-METHYL-ESTER-4-SULFATE","+","PROTON"]
["R8-RXN","2.8.3.-",null,"(\"acetate CoA-transferase\")","CPD-19","+","ACETYL-COA","<->","CPD-20","+","ACET"]
["PROPIONLACT-RXN","2.8.3.-",null,null,"L-LACTATE","+","PROPIONYL-COA","<=>","PROPIONATE","+","LACTOYL-COA"]
["CITRAMALATE-COA-TRANSFERASE-RXN","2.8.3.11",null,"(\"citramalate-[acp] transferase\")","S-CITRAMALATE","+","ACETYL-COA","<=>","CPD-627","+","ACET"]
["RXN-864","2.8.3.15","(\"bbsE\" \"bbsF\")","(\"succinyl-CoA:benzylsuccinate CoA-transferase\")","BENZYLSUCCINATE","+","SUC-COA","<->","BENZYLSUCCINYL-COA","+","SUC"]
["RXNI-2","2.8.3.5","(\"HP0692\" \"HP0691\" \"OXCT1\")","(\"succinyl-CoA:3-ketoacid-coenzyme A transferase 1, mitochondrial\" \"succinyl-CoA:acetoacetate CoA-transferase\")","SUC-COA","+","3-KETOBUTYRATE","<->","SUC","+","ACETOACETYL-COA"]
["3-OXOACID-COA-TRANSFERASE-RXN","2.8.3.5",null,null,"A-3-OXO-ACID","+","SUC-COA","<=>","a 3-oxoacyl-CoA","+","SUC"]
["ACECOATRANS-RXN","2.8.3.8","(\"atoA\" \"atoD\")","(\"acetyl-CoA:acetoacetyl-CoA transferase, &alpha; subunit\" \"acetyl-CoA:acetoacetyl-CoA transferase, &beta; subunit\" \"acetate CoA-transferase\" \"acetate CoA-transferase\")","a 2,3,4-saturated fatty acyl CoA","+","ACET","<->","a fatty acid","+","ACETYL-COA"]
["2.9.1.1-RXN","2.9.1.1","(\"selA\")","(\"selenocysteine synthase\")","SEPO3","+","L-seryl-tRNA<SUP>sec</SUP>","-->","Pi","+","L-selenocysteinyl-tRNA<SUP>sec</SUP>","+","PROTON"]
["RXN0-6381","3.1.-.-","(\"relE\" \"yafQ\" \"higB\" \"yafO\")","(\"ribosome-dependent mRNA interferase, toxin of the YafO-YafN toxin-antitoxin system\" \"translation-dependent mRNA interferase, toxin of the HigB-HigA toxin-antitoxin system\" \"toxin of the YafQ-DinJ toxin-antitoxin system\" \"Qin prophage; toxin of the RelE-RelB toxin-antitoxin system and cofactor to enhance the repressor activity of RelB\")","an mRNA","-->","a single-stranded RNA","+","a single-stranded RNA"]
["RXN-3165","3.1.-.-",null,"(\"1-O-IAGlu hydrolase\")","CPD-1102","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","GLC","+","PROTON"]
["6-HEXANOLIDE-HYDROLYSIS-RXN","3.1.1.-","(\"chnC\")","(\"6-hexanolide hydrolase\")","CPD-101","+","WATER","-->","CPD-102","+","PROTON"]
["RXN-12087","3.1.1.-","(\"EST\")","(\"carboxylester hydrolase\")","VINYL-ACETATE","+","WATER","<=>","ALLYL-ALCOHOL","+","FORMATE"]
["RXN-1602","3.1.1.-",null,null,"a diacylglycerol","+","WATER","-->","a 2-monoacylglycerol","+","a fatty acid"]
["RXN-12246","3.1.1.-",null,null,"CPD-360","+","WATER","-->","D-XYLONATE","+","PROTON"]
["3.1.1.64-RXN","3.1.1.1",null,null,"<i>all-trans</i>-retinyl palmitate","+","WATER","<=>","<i>all-trans</i>-retinol","+","PALMITATE","+","PROTON"]
["TROPINESTERASE-RXN","3.1.1.10",null,null,"ATROPINE","+","WATER","<=>","TROPATE","+","TROPINE","+","PROTON"]
["RXN-8357","3.1.1.14","(\"GbCLH\" \"PPH\")","(\"pheophytinase\" \"chlorophyllase\" \"chlorophyllase\" \"chlorophyllase\")","CPD-8155","+","WATER","+",5,"PROTON","-->","CPD-7061","+","PHYTOL"]
["RXN-12686","3.1.1.14","(\"PPH\")","(\"pheophytinase\")","CPD-8178","+","WATER","<=>","CPD-7062","+","PHYTOL","+","PROTON"]
["RXN-8783","3.1.1.17","(\"Rgn\" \"Rgn\")","(\"regucalcin\" \"gluconolactonase\")","L-GULONO-1-4-LACTONE","+","WATER","<--","L-GULONATE","+","PROTON"]
["3.1.1.23-RXN","3.1.1.23","(\"DSEL\")","(\"acylhydrolase\")","a 1-monoacylglycerol","+","WATER","-->","a fatty acid","+","GLYCEROL","+","PROTON"]
["GALACTOLIPASE-RXN","3.1.1.26",null,null,"a monogalactosyldiacylglycerol","+",2,"WATER","<=>",2,"a carboxylate","+","3-B-D-GALACTOSYL-SN-GLYCEROL","+",2,"PROTON"]
["4-PYRIDOXOLACTONASE-RXN","3.1.1.27","(\"mlr6805\")","(\"4-pyridoxolactonase\")","CPD-375","+","WATER","<->","CPD-1112","+","PROTON"]
["RXN-12579","3.1.1.3","(\"PNLIP\")","(\"pancreatic triacylglycerol lipase\")","a dietary <i>all-trans</i>-retinyl ester","+","WATER","-->","<i>all-trans</i>-retinol","+","a long-chain fatty acid"]
["RXN-12430","3.1.1.32","(\"DSEL\")","(\"acylhydrolase\" \"phospholipase A1\" \"phospholipase A1\" \"outer membrane phospholipase\")","CPD-8158","+","WATER","<=>","2-18:2(9Z,12Z)-lysophosphatidylcholine","+","PALMITATE","+","PROTON"]
["LIMONIN-D-RING-LACTONASE-RXN","3.1.1.36",null,null,"LIMONIN","+",2,"WATER","<=>","LIMONOATE","+",2,"PROTON"]
["STEROID-LACTONASE-RXN","3.1.1.37",null,null,"TESTOLOLACTONE","+","WATER","<=>","TESTOLATE","+","PROTON"]
["RXN-1501","3.1.1.4","(\"DAD1\")","(\"phospholipase A1\")","a phosphatidylcholine","+","WATER","<=>","a 2-lysophosphatidylcholine","+","LINOLENIC_ACID"]
["ALPHA-AMINO-ACID-ESTERASE-RXN","3.1.1.43",null,null,"CPD-8569","+","WATER","<=>","an alcohol","+","an &alpha; amino acid"]
["3.1.1.47-RXN","3.1.1.47",null,null,"a 1-alkyl-2-acetyl-<i>sn</i>-glycero-3-phosphocholine","+","WATER","<=>","ACET","+","a 1-alkyl-<i>sn</i>-glycero-3-phosphocholine","+","PROTON"]
["FUSARININE-C-ORNITHINESTERASE-RXN","3.1.1.48",null,null,"an <i>N</i><sup>5</sup>-acyl-L-ornithine-ester","+","WATER","<=>","an <i>N</i><sup>5</sup>-acyl-L-ornithine","+","an alcohol"]
["PHOSPHATIDYLINOSITOL-DEACYLASE-RXN","3.1.1.52",null,null,"an L-1-phosphatidyl-inositol","+","WATER","<=>","a 1-acylglycerophosphoinositol","+","a carboxylate"]
["RXN-2462","3.1.1.57","(\"proL\" \"pmdD\" \"ligI\")","(\"2-pyrone-4,6-dicarboxylate hydrolase\" \"2-pyrone-4,6-dicarboxylate hydrolase\" \"2-pyrone-4,6-dicarboxylate hydrolase\" \"2-pyrone-4,6-dicarboxylate hydrolase\")","CPD-184","+","WATER","<->","(1<i>E</i>)-4-oxobut-1-ene-1,2,4-tricarboxylate","+","PROTON"]
["DIGLUCODIACETYL-DOCOSANOATE-LYSIS-RXN","3.1.1.6",null,"(\"acetic-ester acetylhydrolase / acetylesterase\")","DIGLUCODIACETYL-DOCOSANOATE","+","WATER","-->","DIGLUCOACETYL-DOCOSANOATE","+","ACET","+","PROTON"]
["BIS2-ETHYLHEXYLPHTHALATE-ESTERASE-RXN","3.1.1.60",null,null,"BIS2-ETHYLHEXYLPHTHALATE","+","WATER","<=>","2-ETHYLHEXAN-1-OL","+","2-ETHYLHEXYL-PHTHALATE","+","PROTON"]
["RXN-12550","3.1.1.64","(\"RPE65\")","(\"retinoid isomerohydrolase\")","an <i>all-trans</i>-retinyl ester","+","WATER","-->","CPD-882","+","a fatty acid"]
["ACETYLCHOLINESTERASE-RXN","3.1.1.7","(\"ache\")","(\"acetylcholinesterase\")","ACETYLCHOLINE","+","WATER","<=>","ACET","+","CHOLINE","+","PROTON"]
["3.1.1.74-RXN","3.1.1.74",null,null,"a cutin","+","WATER","<=>","a cutin monomer"]
["3.1.1.75-RXN","3.1.1.75","(\"phaZ7\")","(\"poly(3-hydroxybutyrate) depolymerase\")","poly[(<i>R</i>)-3-hydroxybutanoate]<sub>n</sub>","+","WATER","<=>","poly[(<i>R</i>)-3-hydroxybutanoate]<sub>(n-1)</sub>","+","CPD-8445"]
["RXN-7952","3.1.1.79","(\"LIPE\")","(\"hormone-sensitive lipase\")","a monoacylglycerol","+","WATER","<=>","GLYCEROL","+","a carboxylate"]
["3.1.1.81-RXN","3.1.1.81","(\"aiiA\")","(\"<i>N</i>-acyl homoserine lactone lactonase\")","an acyl-homoserine lactone","+","WATER","<=>","an acyl-L-homoserine"]
["RXN-10052","3.1.1.81","(\"aiiA\")","(\"<i>N</i>-acyl homoserine lactone lactonase\")","CPD-10785","+","WATER","<=>","CPD-10805","+","PROTON"]
["RXN-10047","3.1.1.81",null,null,"CPD-10782","+","WATER","<=>","CPD-10800","+","PROTON"]
["RXN-9984","3.1.1.83","(\"mlhB\")","(\"&epsilon;-lactone hydrolase\")","a 7-isopropyl-4-methyloxepan-2-one","+","WATER","<=>","a 6-hydroxy-3,7-dimethyloctanoate"]
["RXN-11192","3.1.1.84","(\"cocE\")","(\"cocaine esterase\")","CPD-9776","+","WATER","<=>","CPD-9777","+","BENZOATE","+","PROTON"]
["RXN-12167","3.1.1.88","(\"estP\")","(\"pyrethroid hydrolase\")","<i>trans</i>-permethrin","+","WATER","<=>","(3-phenoxyphenyl)methanol","+","(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxlate","+","PROTON"]
["RXN-12322","3.1.1.89","(\"PPME1\")","(\"protein phosphatase methylesterase-1\")","a [phosphatase 2A protein]-L-leucine methyl ester","+","WATER","<=>","a [phosphatase 2A protein]-L-leucine","+","METOH","+",2,"PROTON"]
["3.1.11.2-RXN","3.1.11.2","(\"xthA\")","(\"exonuclease III\")","DNA<sub>(n)</sub>","<=>","DNA<sub>(n-1)</sub>","+","a nucleoside monophosphate"]
["RXN0-4223","3.1.13.-","(\"rnt\")","(\"RNase T\")","an RNA","<=>","a shorter RNA","+","n ","a nucleoside monophosphate"]
["RXN0-6524","3.1.13.1","(\"rnb\")","(\"ribonuclease II\")","RNase II poly-A substrate mRNA","<=>","RNase II substrate with no poly-A tail","+","n ","AMP"]
["3.1.13.2-RXN","3.1.13.2",null,null,"a RNA-DNA hybrid","<=>","a DNA","+","a RNA fragments"]
["RXN0-6484","3.1.13.5","(\"rnt\" \"rnd\")","(\"RNase D\" \"RNase T\")","a tRNA precursor with a short 3' extension","-->","an uncharged tRNA","+","n ","a nucleoside monophosphate"]
["RXN-9666","3.1.2.-","(\"ACOT1\" \"CYP86A22\" \"ACOT4\" \"ACOT2\")","(\"acyl-CoA thioesterase 2 (mitochondrial)\" \"acyl-CoA thioesterase 4, proxisomal\" \"cytochrome P450 fatty acid &omega;-hydroxylase [multifunctional]\" \"acyl-CoA thioesterase 1, cytosolic\")","OLEOYL-COA","+","WATER","-->","OLEATE-CPD","+","CO-A","+","PROTON"]
["RXN-2621","3.1.2.-","(\"HCT\" \"At5g48930\" \"HCT\")","(\"hydroxycinnamoyl-coenzyme A shikimate/quinate hydroxycinnamoyl transferase\" \"hydroxycinnamoyl-CoA: shikimate/quinate hydroxycinnamoyltransferase\" \"hydroxycinnamoyl-CoA: shikimate/quinate hydroxycinnamoyltransferase\")","CAFFEOYLSHIKIMATE","+","CO-A","-->","CAFFEOYL-COA","+","SHIKIMATE"]
["RXN-11668","3.1.2.-","(\"MKS2\")","(\"methylketone synthase\")","CPD-10284","+","WATER","-->","3-ketoacid","+","CO-A","+","PROTON"]
["LINOLENOYL-RXN","3.1.2.-",null,null,"LINOLENOYL-COA","+","WATER","<=>","LINOLENIC_ACID","+","CO-A","+","PROTON"]
["S-SUCCINYLGLUTATHIONE-HYDROLASE-RXN","3.1.2.13",null,null,"CPD-549","+","WATER","<=>","SUC","+","GLUTATHIONE","+","PROTON"]
["RXN-10727","3.1.2.14",null,"(\"acyl-[acp] thioesterase\" \"acyl-[acp] thioesterase\")","a myristoyl-[acp]","+","WATER","<=>","a holo-[acp]","+","CPD-7836"]
["RXN-9551","3.1.2.14",null,"(\"acyl-[acp] thioesterase\" \"acyl-[acp] thioesterase\")","a petroselinoyl-[acp]","+","WATER","-->","CPD-8477","+","a holo-[acp]"]
["S-METHYLMALONYL-COA-HYDROLASE-RXN","3.1.2.17",null,null,"D-METHYL-MALONYL-COA","+","WATER","<=>","CPD-546","+","CO-A","+","PROTON"]
["RXN-9628","3.1.2.2","(\"ACOT1\" \"ACOT4\" \"ACOT2\")","(\"acyl-CoA thioesterase 2 (mitochondrial)\" \"acyl-CoA thioesterase 4, proxisomal\" \"acyl-CoA thioesterase 1, cytosolic\" \"acyl-CoA hydrolase (medium chain)\" \"acyl-coA hydrolase (long chain)\" \"thioesterase II\" \"acyl-CoA thioesterase\")","CPD-10267","+","WATER","-->","CPD-3617","+","CO-A","+","PROTON"]
["RXN-9626","3.1.2.2","(\"ACOT1\" \"ACOT4\" \"ACOT2\")","(\"acyl-CoA thioesterase 2 (mitochondrial)\" \"acyl-CoA thioesterase 4, proxisomal\" \"acyl-CoA thioesterase 1, cytosolic\" \"acyl-CoA hydrolase (medium chain)\" \"acyl-coA hydrolase (long chain)\" \"thioesterase II\" \"acyl-CoA thioesterase\")","TETRADECANOYL-COA","+","WATER","<=>","CPD-7836","+","CO-A","+","PROTON"]
["THIOESTER-RXN","3.1.2.2","(\"AT1G01710\" \"tesA\")","(\"multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1\" \"acyl-CoA thioesterase\" \"acyl-CoA hydrolase (medium chain)\" \"acyl-coA hydrolase (long chain)\" \"thioesterase II\" \"acyl-CoA thioesterase\")","a 2,3,4-saturated fatty acyl CoA","+","WATER","-->","a 2,3,4-saturated fatty acid","+","CO-A","+","PROTON"]
["3.1.2.23-RXN","3.1.2.23","(\"fcbC\")","(\"4-hydroxybenzoyl-CoA thioesterase\")","CPD-201","+","WATER","-->","4-hydroxybenzoate","+","CO-A","+","PROTON"]
["RXN-11749","3.1.2.29","(\"flK\")","(\"fluoroacetyl coenzyme A thioesterase\")","fluoroacetyl-CoA","+","WATER","<=>","fluoroacetate","+","CO-A","+","PROTON"]
["GLYOXII-RXN","3.1.2.6","(\"glo2\" \"yeiG\" \"gloB\")","(\"glyoxalase II\" \"<i>S</i>-lactoylglutathione hydrolase / <i>S</i>-formylglutathione hydrolase\" \"glyoxalase II (cytoplasmic)\")","S-LACTOYL-GLUTATHIONE","+","WATER","<->","GLUTATHIONE","+","D-LACTATE","+","PROTON"]
["RXN-7919","3.1.2.6",null,null,"<i>S</i>-(2-hydroxyacyl)glutathione","+","WATER","<=>","GLUTATHIONE","+","a 2-hydroxy carboxylate"]
["3.1.21.2-RXN","3.1.21.2","(\"nfo\")","(\"endonuclease IV\")","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage","<=>","CPD-8532"]
["3.1.21.5-RXN","3.1.21.5",null,null,"DNA<sub><i>n</i></sub>","<=>","a double stranded DNA with 5'-terminal phosphate"]
["3.1.22.4-RXN","3.1.22.4","(\"ruvC\" \"ruvB\" \"ruvA\")","(\"resolvasome\")","DNA combined with exogenous DNA to form a recombinational junction","<=>","resolution of recombinational junction formation of two intact strands"]
["3.1.22.5-RXN","3.1.22.5",null,null,"a supercoiled DNA","<=>","a linear DNA duplexes"]
["3.1.26.1-RXN","3.1.26.1",null,null,"an RNA","<=>","n ","a nucleoside monophosphate"]
["RXN0-6485","3.1.26.12","(\"rne\")","(\"ribonuclease E\")","a polycistronic tRNA precursor","-->","a tRNA precursor with a 5' extension and a short 3' extension","+","a partially processed polycistronic tRNA precursor"]
["3.1.26.2-RXN","3.1.26.2",null,null,"a 2-<i>O</i>-methyl RNA","<=>","n ","a nucleoside monophosphate"]
["3.1.26.3-RXN","3.1.26.3","(\"rnc\")","(\"RNase III\")","RNase III mRNA processing substrate","-->","RNase III processing product mRNA","+",2,"a single-stranded RNA"]
["3.1.26.7-RXN","3.1.26.7",null,null,"a tRNA precursor","<=>","a tRNA","+","a nucleotide"]
["3.1.27.10-RXN","3.1.27.10",null,null,"28S-rRNA","<=>","a 28S rRNA fragments"]
["3.1.27.4-RXN","3.1.27.4",null,null,"an RNA","<=>","a 3' phosphooligonucleotide","+","a 3'-phosphomononucleotide"]
["RXN0-6526","3.1.27.6","(\"rna\")","(\"RNase I, cleaves phosphodiester bond between any two nucleotides\")","23S rRNA<SUB>[periplasmic space]</SUB>","<=>",2,"a single-stranded RNA<SUB>[periplasmic space]</SUB>"]
["DEPHOSICITDEHASE-RXN","3.1.3.-","(\"aceK\")","(\"isocitrate dehydrogenase phosphatase / isocitrate dehydrogenase kinase\")","a phosphorylated isocitrate dehydrogenase","+","WATER","-->","an isocitrate dehydrogenase","+","Pi"]
["R83-RXN","3.1.3.-","(\"masA\")","(\"acireductone synthase [multifunctional]\")","2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate","+","WATER","-->","CPD-85","+","Pi"]
["RXN-10962","3.1.3.-","(\"PTPMT1\")","(\"phosphoinositide lipid phosphatase PLIP\")","a 1-phosphatidyl-1D-myo-inositol 5-phosphate","+","WATER","-->","an L-1-phosphatidyl-inositol","+","Pi"]
["RXN-10961","3.1.3.-","(\"SAC1\" \"SACM1L\")","(\"phosphatidylinositide phosphatase SAC1\" \"phosphoinositide phosphatase\")","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4-phosphate","+","WATER","-->","an L-1-phosphatidyl-inositol","+","Pi"]
["RXN-12276","3.1.3.-","(\"SEX4\")","(\"glucan phosphatase\")","a 6-phosphogluco-amylopectin","+","n ","WATER","-->","an exposed unphosphorylated, unbranched malto-oligosaccharide tail on amylopectin","+","n ","Pi"]
["RXN0-3741","3.1.3.-","(\"yfbR\" \"yfdR\")","(\"CPS-53 (KpLE1) prophage; deoxyribonucleoside 5'-monophosphate phosphatase\" \"dCMP phosphohydrolase\")","a deoxyribonucleoside monophosphate","+","WATER","-->","a deoxynucleoside","+","Pi"]
["RXN0-5186","3.1.3.-","(\"yqaB\")","(\"fructose-1-phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\")","FRU1P","+","WATER","-->","D-fructose","+","Pi"]
["RXN-11306","3.1.3.-",null,"(\"serinol phosphate phosphatase\")","CPD-12266","+","WATER","-->","CPD-9382","+","Pi"]
["RXN-8748","3.1.3.1",null,null,"CPD-8978","+","WATER","-->","Pi","+","ETOH"]
["RXN1G-1437","3.1.3.12","(\"otsB1\" \"Rv3400\")","(\"mycolyl-trehalose-6-phosphate phosphatase\" \"trehalose-6-phosphate phosphatase OtsB1\")","CPD1G-772","+","WATER","-->","CPD1G-1346","+","Pi"]
["3.1.3.14-RXN","3.1.3.14",null,null,"S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE","+","WATER","<=>","Pi","+","S-METHYL-1-THIO-D-GLYCERATE"]
["HISTIDPHOS-RXN","3.1.3.15","(\"hisK\" \"HISN7\" \"hisB\")","(\"imidazoleglycerol-phosphate dehydratase / histidinol-phosphatase\" \"histidinol-phosphate phosphatase [multifunctional]\" \"histidinol phosphate phosphatase\")","L-HISTIDINOL-P","+","WATER","-->","HISTIDINOL","+","Pi"]
["RXN-5822","3.1.3.2","(\"hel\")","(\"NADP phosphatase\" \"NADP phosphatase\" \"NMN 5'-nucleotidase / acid phosphomonoesterase\")","NADP","+","WATER","-->","NAD","+","Pi"]
["MANNITOL-1-PHOSPHATASE-RXN","3.1.3.22","(\"AF032462\")","(\"mannitol-1-phosphatase\" \"mannose-1-phosphate phosphatase\")","MANNITOL-1P","+","WATER","-->","Pi","+","MANNITOL"]
["RXN0-5408","3.1.3.25","(\"IMPAD1\" \"IMPA2\" \"IMPA1\" \"VTC4\" \"AT1G31190\" \"HISN7\" \"suhB\")","(\"inositol monophosphatase\" \"histidinol-phosphate phosphatase [multifunctional]\" \"myo-inositol 1-phosphate monophosphatase / inositol-1(or 4)-monophosphatase\" \"L-galactose-1-phosphate phosphatase//inositol or phosphatidylinositol phosphatase\" \"inositol monophosphatase 3\" \"myo-inositol monophosphatase 2\" \"inositol monophosphatase 1\")","D-MYO-INOSITOL-1-MONOPHOSPHATE","+","WATER","-->","MYO-INOSITOL","+","Pi"]
["RXN-10953","3.1.3.25","(\"IMPAD1\" \"IMPA2\" \"IMPA1\")","(\"inositol monophosphatase 3\" \"myo-inositol monophosphatase 2\" \"inositol monophosphatase 1\")","1D-<i>myo</i>-inositol (5)-monophosphate","+","WATER","<=>","MYO-INOSITOL","+","Pi"]
["PGPPHOSPHA-RXN","3.1.3.27","(\"pgpB\" \"pgpC\" \"pgpA\")","(\"phosphatidylglycerophosphatase A\" \"phosphatidylglycerophosphatase C\" \"undecaprenyl pyrophosphate phosphatase [multifunctional]\" \"phosphatidylglycerolphosphate phosphatase\")","an L-1-phosphatidylglycerol-phosphate","+","WATER","<->","an L-1-phosphatidyl-glycerol","+","Pi"]
["PSERPHOSPHA-RXN","3.1.3.3","(\"Psph\")","(\"phosphoserine phosphatase\")","L(or D)-<i>O</i>-phosphoserine","+","WATER","+","PROTON","<=>","(L) or (D)-serine","+","Pi"]
["THYMIDYLATE-5-PHOSPHATASE-RXN","3.1.3.35",null,"(\"dCMP phosphohydrolase\" \"CPS-53 (KpLE1) prophage; deoxyribonucleoside 5'-monophosphate phosphatase\")","TMP","+","WATER","<=>","Pi","+","THYMIDINE"]
["PHOSPHATIDYLINOSITOL-BISPHOSPHATASE-RXN","3.1.3.36","(\"INPP5F\" \"INPP5J\" \"INPP5E\" \"SYNJ1\" \"INPP5B\" \"INPP5K\" \"OCRL\" \"SYNJ2\")","(\"synaptojanin 2\" \"inositol polyphosphate 5-phosphatase OCRL1\" \"inositol polyphosphate 5-phosphatase K\" \"type II inositol-1,4,5-trisphosphate 5-phosphatase\" \"synaptojanin 1\" \"type IV inositol polyphosphate 5-phosphatase\" \"phosphatidylinositol-4,5-bisphosphate 5-phosphatase, A\" \"phosphatidylinositide phosphatase SAC2\")","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4,5-bisphosphate","+","WATER","-->","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4-phosphate","+","Pi"]
["3.1.3.40-RXN","3.1.3.40",null,"(\"1-guanidino-1-deoxy-<i>scyllo</i>-inositol 4-phosphate phosphatase\")","CPD-7167","+","WATER","-->","Pi","+","CPD-7168"]
["KDO-8PPHOSPHAT-RXN","3.1.3.45","(\"kdsC\")","(\"3-deoxy-D-manno-octulosonate 8-phosphate phosphatase\")","3-deoxy-D-<i>manno</i>-octulosonate 8-phosphate","+","WATER","-->","KDO","+","Pi"]
["RXN-5841","3.1.3.5","(\"nadN\" \"hel\")","(\"NMN 5'-nucleotidase / acid phosphomonoesterase\" \"NAD pyrophosphatase\")","NICOTINAMIDE_NUCLEOTIDE","+","WATER","-->","NICOTINAMIDE_RIBOSE","+","Pi"]
["RXN-7607","3.1.3.5","(\"NT5C2\" \"yrfG\")","(\"purine nucleotidase\" \"cytosolic 5'-nucleotidase II\" \"5'-nucleotidase\" \"ribonucleotide monophosphatase\")","IMP","+","WATER","-->","INOSINE","+","Pi"]
["5-NUCLEOTID-RXN","3.1.3.5","(\"ushA\" \"nagD\" \"yjjG\" \"surE\")","(\"broad specificity 5'(3')-nucleotidase and polyphosphatase\" \"pyrimidine nucleotidase\" \"ribonucleotide monophosphatase\" \"5'-nucleotidase / UDP-sugar hydrolase\")","a ribonucleoside monophosphate","+","WATER","-->","a ribonucleoside","+","Pi"]
["3.1.3.54-RXN","3.1.3.54",null,null,"CPD-535","+","WATER","<=>","FRUCTOSE-2-PHOSPHATE","+","Pi"]
["3.1.3.57-RXN","3.1.3.57","(\"INPP1\")","(\"inositol polyphosphate 1-phosphatase\")","INOSITOL-1-4-BISPHOSPHATE","+","WATER","-->","Pi","+","D-MYO-INOSITOL-4-PHOSPHATE"]
["SUGAR-TERMINAL-PHOSPHATASE-RXN","3.1.3.58",null,"(\"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\")","GLC-6-P","+","WATER","<=>","Pi","+","GLC"]
["RXN-7920","3.1.3.62","(\"MINPP1\")","(\"multiple inositol polyphosphate phosphatase 1\")","MI-HEXAKISPHOSPHATE","+","WATER","<=>","a D <i>myo</i>-inositol penta <i>kis</i> phosphate","+","Pi"]
["3.1.3.62-RXN","3.1.3.62","(\"PTEN\" \"MINPP1\")","(\"multiple inositol polyphosphate phosphatase 1\" \"phosphatidylinositol-3,4,5-trisphosphate 3-phosphatas PTEN\")","CPD-506","+","WATER","-->","INOSITOL-1-4-5-TRISPHOSPHATE","+","Pi"]
["RXN-10959","3.1.3.66","(\"INPP4B\" \"INPP4A\")","(\"type I inositol-polyphosphate 4-phosphatase\" \"type II inositol-polyphosphate 4-phosphatase\")","INOSITOL-1-3-4-TRIPHOSPHATE","+","WATER","<=>","D-MYO-INOSITOL-13-BISPHOSPHATE","+","Pi"]
["3.1.3.68-RXN","3.1.3.68","(\"yniC\")","(\"2-deoxyglucose-6-phosphatase\")","2-DEOXY-D-GLUCOSE-6-PHOSPHATE","+","WATER","-->","Pi","+","2-DEOXY-D-GLUCOSE"]
["325-BISPHOSPHATE-NUCLEOTIDASE-RXN","3.1.3.7","(\"cysQ\")","(\"adenosine-3'(2'),5'-bisphosphate nucleotidase\")","3-5-ADP","+","WATER","<=>","Pi","+","AMP"]
["RIBAZOLEPHOSPHAT-RXN","3.1.3.73","(\"cobC\" \"cobZ\" \"cbiS\" \"cobC\")","(\"predicted adenosylcobalamin phosphatase/&alpha;-ribazole phosphatase\" \"adenosylcobinamide amidohydrolase / &alpha;-ribazole-phosphate phosphatase\" \"&alpha;-ribazole-5'-phosphate phosphatase\" \"&alpha;-ribazole 5'-phosphate phosphatase\" \"CobC\")","&alpha;-ribazole-5'-phosphate","+","WATER","-->","ALPHA-RIBAZOLE","+","Pi"]
["3.1.3.77-RXN","3.1.3.77","(\"masA\")","(\"acireductone synthase [multifunctional]\")","CPD-8999","+","WATER","<=>","CPD-85","+","Pi","+","PROTON"]
["RXN-9779","3.1.3.78","(\"ipgD\" \"TMEM55B\" \"TMEM55A\")","(\"type II phosphatidylinositol 4,5-bisphosphate 4-phosphatase\" \"type I phosphatidylinositol 4,5-bisphosphate 4-phosphatase\" \"phosphatidylinositol-4,5-bisphosphate 4-phosphatase\")","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4,5-bisphosphate","+","WATER","-->","a 1-phosphatidyl-1D-myo-inositol 5-phosphate","+","Pi"]
["RXN0-4361","3.1.3.82","(\"gmhB\")","(\"D,D-heptose 1,7-bisphosphate phosphatase\")","D-<i>glycero</i>-&beta;-D-<i>manno</i>-heptose 1,7-bisphosphate","+","WATER","-->","D-BETA-D-HEPTOSE-1-P","+","Pi"]
["GLUCOSE-6-PHOSPHATASE-RXN","3.1.3.9","(\"G6PC\")","(\"glucose-6-phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\")","GLC-6-P","+","WATER","<=>","Pi","+","GLC"]
["3.1.4.1-RXN","3.1.4.1",null,null,"an oligonucleotide","+","WATER","<=>","an oligonucleotide","+","a nucleoside monophosphate"]
["3.1.4.13-RXN","3.1.4.13",null,null,"CPD-538","+","WATER","<=>","PHOSPHORYL-ETHANOLAMINE","+","SER","+","PROTON"]
["3.1.4.15-RXN","3.1.4.15",null,null,"adenylyl-glutamine synthase","+","WATER","<=>","AMP","+","a glutamine synthase"]
["35-CYCLIC-GMP-PHOSPHODIESTERASE-RXN","3.1.4.35",null,null,"CGMP","+","WATER","<=>","GMP","+","PROTON"]
["RXN-12060","3.1.4.37",null,"(\"cyclic phosphodiesterase\")","CPD-3725","+","WATER","<=>","CPD-3723","+","PROTON"]
["3.1.4.38-RXN","3.1.4.38",null,null,"L-1-GLYCERO-PHOSPHORYLCHOLINE","+","WATER","<=>","PHOSPHORYL-CHOLINE","+","GLYCEROL","+","PROTON"]
["3.1.4.42-RXN","3.1.4.42",null,null,"CPD-540","+","WATER","<=>","GLYCEROL-3P","+","PROTON"]
["GLYCPDIESTER-RXN","3.1.4.46","(\"ugpQ\" \"glpQ\")","(\"glycerophosphoryl diester phosphodiesterase, periplasmic\" \"glycerophosphodiester phosphodiesterase, cytosolic\")","a glycerophosphodiester","+","WATER","-->","an alcohol","+","GLYCEROL-3P","+","PROTON"]
["RXN0-4181","3.1.4.52","(\"yfgF\" \"yhjH\" \"gmr\" \"dosP\" \"yahA\")","(\"phosphodiesterase, c-di-GMP-specific\" \"c-di-GMP phosphodiesterase, heme-regulated\" \"modulator of RNase II stability\" \"c-di-GMP phosphodiesterase\" \"cyclic di-GMP phosphodiesterase\")","C-DI-GMP","+","WATER","-->","L-DI-GMP","+","PROTON"]
["RXN0-5038","3.1.4.53","(\"cpdA\")","(\"cAMP phosphodiesterase\")","CAMP","+","WATER","-->","AMP","+","PROTON"]
["CHONDRO-6-SULFATASE-RXN","3.1.6.10",null,"(\"chondro-6-sulfatase\")","4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-SULFATE","+","WATER","-->","4-DEOXY-BETA-ETCETERA-GALACTOSAMINE","+","SULFATE","+","PROTON"]
["RXN-11569","3.1.6.13","(\"IDS\")","(\"iduronate 2-sulfatase complex\")","[dermatan-sulfate]-2-<i>O</i>-sulfo-&alpha;-L-iduronate","+","WATER","-->","[dermatan]-&alpha;-L-iduronate","+","SULFATE","+",2,"PROTON"]
["MONOMETHYL-SULFATASE-RXN","3.1.6.16",null,null,"CPD-545","+","WATER","<=>","SULFATE","+","METOH","+","PROTON"]
["D-LACTATE-2-SULFATASE-RXN","3.1.6.17",null,null,"CPD-542","+","WATER","<=>","SULFATE","+","L-LACTATE","+","PROTON"]
["3.1.6.4-RXN","3.1.6.4","(\"GALNS\")","(\"<i>N</i>-acetylgalactosamine-6-sulfatase\")","[chondroitin]-6-<i>O</i>-sulfo-<i>N</i>-acetylgalactosamine","+","WATER","-->","[chondroitin]-<i>N</i>-acetyl-galactosamine","+","SULFATE","+","PROTON"]
["CHONDRO-4-SULFATASE-RXN","3.1.6.9",null,"(\"chondro-4-sulfatase\")","4-deoxy-&beta;-D-gluc-4-enuronosyl-(1,3)-<i>N</i>-acetyl-D-galactosamine 4-sulfate","+","WATER","-->","4-DEOXY-BETA-ETCETERA-GALACTOSAMINE","+","SULFATE","+","PROTON"]
["MONOTERPENYL-PYROPHOSPHATASE-RXN","3.1.7.3",null,null,"a monoterpenyl diphosphate","+","WATER","<=>","PPI","+","a monoterpenol"]
["RXN-9454","3.1.7.4",null,null,"GERANYLGERANYL-PP","+",2,"WATER","<=>","CPD-10110","+","PPI"]
["RXN-8743","3.1.8.1","(\"mpd\")","(\"methyl parathion hydrolase\")","CPD-8973","+","WATER","-->","P-NITROPHENOL","+","CPD-8974","+",2,"PROTON"]
["ARYLDIALKYLPHOSPHATASE-RXN","3.1.8.1",null,null,"an aryl dialkyl phosphate","+","WATER","<=>","a dialkyl phosphate","+","a phenol"]
["3.11.1.2-RXN","3.11.1.2","(\"phnA\" \"phnA\")","(\"phosphonoacetate hydrolase\" \"phosphonoacetate hydrolase\")","CPD-764","+","WATER","-->","Pi","+","ACET","+","PROTON"]
["3.11.1.3-RXN","3.11.1.3","(\"pphA\")","(\"phosphonopyruvate hydrolase\")","CPD-235","+","WATER","<=>","PYRUVATE","+","Pi","+","PROTON"]
["RXN-12190","3.2.1.-","(\"apu\")","(\"amylopullulanase\")","starch<SUB>[extracellular space]</SUB>","+","H<SUB>2</SUB>O<SUB>[extracellular space]</SUB>","-->","a maltodextrin<sub>(n)</sub><SUB>[extracellular space]</SUB>","+","&beta;-maltose<SUB>[extracellular space]</SUB>","+","D-glucose<SUB>[extracellular space]</SUB>"]
["RXN-9162","3.2.1.-","(\"BGLU1\")","(\"dalcochinase\")","CPD-9677","+","WATER","-->","CPD-9711","+","D-glucose"]
["RXN-12309","3.2.1.-","(\"ChiC\")","(\"class V chitinase\")","<i>N</i>-acetyl-D-glucosamine<sub>(n)</sub>","+","WATER","<=>","<i>N</i>-acetyl-D-glucosamine<sub>(n-2)</sub>","+","CHITOBIOSE"]
["RXN-9588","3.2.1.-","(\"Dhr1\" \"Dhurrinase 2\")","(\"dhurrinase2 &beta;-glucosidase\" \"dhurrinase &beta;-glucosidase\")","CPD-1042","+","WATER","-->","GLC","+","CPD-648"]
["RXN0-5363","3.2.1.-","(\"lacZ\")","(\"&beta;-galactosidase\")","LACTOSE","<=>","ALLOLACTOSE"]
["RXN-12294","3.2.1.-","(\"xghA\")","(\"endo-&beta;-1,4-glucanase XghA\")","a xyloglucan","+","n ","WATER","-->","n ","a xyloglucan cellotetraose"]
["RXN-12530","3.2.1.-",null,"(\"rutinase\")","RUTIN","+","WATER","-->","quercetin","+","rutinose","+","PROTON"]
["RXN-12629","3.2.1.-",null,null,"&beta;-D-glucosaminyl-(1->4)-&beta;-D-glucosamine-6-phosphate","+","WATER","-->","GLUCOSAMINE","+","D-GLUCOSAMINE-6-P","+","PROTON"]
["RXN0-5181","3.2.1.1","(\"malS\")","(\"&alpha;-amylase\")","a 1,4-&alpha;-D-glucan<SUB>[periplasmic space]</SUB>","+","n ","H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>","-->","a 1,4-&alpha;-D-glucan<SUB>[periplasmic space]</SUB>","+","maltohexaose<SUB>[periplasmic space]</SUB>"]
["3.2.1.102-RXN","3.2.1.102",null,null,"blood group substance A","<=>","n ","an oligosaccharide"]
["3.2.1.106-RXN","3.2.1.106","(\"cwh41\")","(\"Mannosyl-oligosaccharide glucosidase\")","Glc<sub>3</sub>Man<sub>9</sub>GlcNAc<sub>2</sub>","<=>","Glc<sub>2</sub>Man<sub>9</sub>GlcNAc<sub>2</sub>","+","D-glucose"]
["3.2.1.107-RXN","3.2.1.107",null,null,"a protein-&alpha;-D-glucosyl-1,2-&beta;-D-galactosyl-L-hydroxylysine","+","WATER","<=>","a protein-&beta;-D-galactosyl-L-hydroxylysine","+","GLC"]
["2-DEOXYGLUCOSIDASE-RXN","3.2.1.112",null,null,"A-2-DEOXY-D-GLUCOSIDE","+","WATER","<=>","2-DEOXY-D-GLUCOSE","+","an alcohol"]
["3.2.1.115-RXN","3.2.1.115",null,null,"a dextran","<=>","n ","ALPHA-GLUCOSE"]
["3.2.1.121-RXN","3.2.1.121",null,null,"a polymannuronate","<=>","n ","CPD-364"]
["MALTOSE-6-PHOSPHATE-GLUCOSIDASE-RXN","3.2.1.122",null,null,"CPD-1244","+","WATER","<=>","GLC","+","GLC-6-P"]
["3.2.1.127-RXN","3.2.1.127",null,null,"an immunoglobulin G glycopeptide","<=>","fragments of immunoglobuline G glycopeptide","+","CPD-10329"]
["3.2.1.132-RXN","3.2.1.132",null,null,"chitosan","<=>","a chitosan fragment","+","a chitosan fragment"]
["RXN-12344","3.2.1.136","(\"xynC\")","(\"glucuronoarabinoxylan endo-1,4-&beta;-xylanase\")","a glucuronoxylan","+","n ","WATER","<=>","n ","a glucuronoxylan oligosaccharide"]
["3.2.1.137-RXN","3.2.1.137",null,null,"mannan<sub>(n)</sub>","<=>","MANNOSE","+","mannan<sub>(n-1)</sub>"]
["RXN-8731","3.2.1.140",null,null,"GAL-GLCNAC-GAL-GLC","+","WATER","<=>","BETA-D-GAL-1-3-D-GLCNAC","+","LACTOSE"]
["3.2.1.143-RXN","3.2.1.143",null,null,"a poly(ADP-ribose)","+","WATER","<=>","a poly(ADP-ribose)","+","ADENOSINE_DIPHOSPHATE_RIBOSE"]
["RXN-9946","3.2.1.147",null,null,"a thioglucoside","+","WATER","<=>","a sugar","+","a thiol"]
["RXN-12024","3.2.1.147",null,null,"benzylglucosinolate","+","WATER","-->","benzylglucosinolate aglycone","+","GLC","+","PROTON"]
["RXN-12401","3.2.1.151","(\"xgeA\" \"xgeA\")","(\"xyloglucan-specific endo-beta-1,4-glucanase A\" \"xyloglucan-specific endo-&beta;-1,4-glucanase\" \"xyloglucan-specific endo-&beta;-1,4-glucanase A\")","a xyloglucan","+","n ","WATER","-->","n ","XXXG xyloglucan ","oligosaccharide","+","n ","XXLG xyloglucan ","oligosaccharide","+","n ","XLXG xyloglucan ","oligosaccharide","+","n ","XLLG xyloglucan ","oligosaccharide"]
["RXN-12397","3.2.1.155","(\"cel74a\")","(\"xyloglucan-specific exo-&beta;-1,4-glucanase\" \"xyloglucan-specific exo-&beta;-1,4-glucanase\")","a xyloglucan","+","n ","WATER","-->","n ","XXXG xyloglucan ","oligosaccharide","+","n ","XXLG xyloglucan ","oligosaccharide","+","n ","XLXG xyloglucan ","oligosaccharide","+","n ","XLLG xyloglucan ","oligosaccharide"]
["RXN-12425","3.2.1.158","(\"agaA33\")","(\"&alpha;-agarase\")","agarohexaose","+","WATER","<=>","agarotriose","+","neoagarotriose"]
["3.2.1.159-RXN","3.2.1.159","(\"ahgA\" \"ahgA\")","(\"neoagaro-oligosaccharide 1,3-&alpha;-3,6-anhydro-L-galactosidase\" \"&alpha;-neoagaro-oligosaccharide hydrolase\")","a neoagaro-oligosaccharide","+","n ","WATER","-->","3,6-anhydro-&alpha;-L-galactopyranose","+","n ","agarobiose","+","D-galactose"]
["3.2.1.162-RXN","3.2.1.162","(\"cglA\")","(\"&lambda;-carrageenase\")","&lambda;-carrageenan","+","n ","WATER","-->","n ","neo-&lambda;-carrahexaose","+","n ","neo-&lambda;-carratetraose"]
["3.2.1.164-RXN","3.2.1.164",null,null,"a galactan","+","n ","WATER","<=>","n ","CPD-10299","+","n ","&beta;-L-galactose"]
["RXN-11891","3.2.1.169","(\"MGEA5\")","(\"bifunctional protein O-GlcNAcase/histone acetyltransferase\")","[protein]-3-<i>O</i>-(<i>N</i>-acetyl-D-glucosaminyl)-L-threonine","+","WATER","<=>","<i>N</i>-acetyl-&alpha;-D-glucosamine","+","a [protein]-L-threonine"]
["3.2.1.17-RXN","3.2.1.17","(\"rrrD\")","(\"DLP12 prophage; lysozyme\")","a peptidoglycan","+","WATER","<=>","a peptidoglycan with cleaved N-acetyl-glucosamine","+","N-ACETYL-D-GLUCOSAMINE"]
["RXN-12176","3.2.1.174",null,"(\"rhamnogalacturonan rhamnohydrolase\")","&alpha;-L-rhamnose-[rhamnogalacturonan I oligosaccharide]","+","WATER","-->","CPD0-1112","+","&alpha;-D-galacturonate-[rhamnogalacturonan I oligosaccharide]"]
["RXN-12422","3.2.1.178","(\"porB\" \"porA\")","(\"&beta;-porphyranase A\" \"&beta;-porphyranase B\")","a porphyran","+","n ","WATER","-->","n ","&alpha;-L-galactopyranose-6-sulfate-(1,3)-&beta;-D-galactose","+","n ","a neoagaro-oligosaccharide"]
["RXN-1827","3.2.1.2","(\"BAM3\" \"BAM1\")","(\"&beta;-amylase\" \"&beta;-amylase\")","(1,4-&alpha;-D-glucosyl)<sub>(n+1)</sub>","+","WATER","-->","(1,4-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-MALTOSE"]
["MALTODEXGLUCOSID-RXN","3.2.1.20","(\"malZ\")","(\"maltodextrin glucosidase\")","(1,4-&alpha;-D-glucosyl)<sub>(n)</sub>","+","WATER","-->","(1,4-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["RXN-10773","3.2.1.21","(\"bgl1\" \"bgl2\")","(\"&beta;-glucosidase Bgl2\" \"&beta;-glucosidase Bgl1\")","CELLOBIOSE","+","WATER","-->",2,"GLC"]
["RXN-12088","3.2.1.22","(\"GLA\")","(\"&alpha;-D-galactosidase A\")","an &alpha;-D-galactoside","+","WATER","<=>","ALPHA-D-GALACTOSE","+","an organic molecule"]
["RXN-12399","3.2.1.23","(\"bga1\" \"lacA\")","(\"&beta;-galactosidase\" \"&beta;-galactosidase\")","XLXG xyloglucan oligosaccharide","+","WATER","-->","XXXG xyloglucan oligosaccharide","+","GALACTOSE"]
["3.2.1.23-RXN","3.2.1.23","(\"LacZ\" \"bga1\" \"lacA\")","(\"&beta;-galactosidase\" \"&beta;-galactosidase\" \"&beta;-galactosidase\")","a galactosylated galactose acceptor","+","WATER","<=>","a non galactosylated galactose acceptor","+","GALACTOSE"]
["3.2.1.26-RXN","3.2.1.26","(\"scrB\" \"scrB\" \"scrB\" \"scrB\")","(\"sucrose-6-phosphate hydrolase\" \"sucrose hydrolase\" \"sucrase\" \"sucrose hydrolase\")","SUCROSE-6P","+","WATER","-->","GLC-6-P","+","&beta;-D-fructofuranose"]
["BETA-GLUCURONID-RXN","3.2.1.31","(\"uidA\")","(\"&beta;-D-glucuronidase\")","a &beta;-D-glucuronoside","+","WATER","-->","GLUCURONATE","+","an alcohol"]
["RXN-11620","3.2.1.35","(\"HYAL1\" \"SPAM1\" \"HYAL4\")","(\"hyaluronidase-4\" \"hyaluronidase PH-20\" \"hyaluronidase-1\")","chondroitin sulfate","+","n ","WATER","-->","n ","chondroitin ","sulfate disaccharide"]
["RXN-11618","3.2.1.35","(\"HYAL1\" \"SPAM1\")","(\"hyaluronidase PH-20\" \"hyaluronidase-1\")","dermatan sulfate","+","n ","WATER","-->","n ","dermatan ","sulfate disaccharide"]
["RXN-2043","3.2.1.4","(\"KOR\" \"celA\" \"celB\" \"celD\" \"celF\" \"celG\" \"celH\" \"celE\" \"celJ\" \"celR\" \"celQ\" \"celT\" \"celN\" \"xghA\" \"celW\" \"lecB\" \"celP\" \"egl1\" \"egl2\" \"egl3\" \"egl4\" \"egl5\" \"egl7\" \"Tm_cel5A\" \"cel12A\" \"bcsZ\")","(\"endo-1,4-D-glucanase\" \"endoglucanase Cel12A\" \"endoglucanase Cel5A\" \"cellulase VII\" \"cellulase EG V\" \"cellulase EG IV\" \"cellulase EG III\" \"cellulase EG II\" \"cellulase EG I\" \"cellulase P\" \"glycoside hydrolase family 9 domain protein LecB\" \"cellulase W\" \"endo-&beta;-1,4-glucanase XghA\" \"cellulase N\" \"cellulase T\" \"cellulase Q\" \"cellulase R\" \"cellulase J\" \"cellulase E\" \"cellulase H\" \"cellulase G\" \"cellulase F\" \"cellulase D\" \"cellulase B\" \"cellulase A\" \"1,4-&beta;-D-glucan 4-glucanohydrolase\")","cellulose","+","n ","WATER","-->","n ","a cellodextrin"]
["3.2.1.43-RXN","3.2.1.43",null,null,"a &beta; L-rhamnoside","+","WATER","<=>","CPD0-1112","+","a non rhamnosylated rhamnosyl acceptor"]
["GLUCOSYLCERAMIDASE-RXN","3.2.1.45",null,null,"a D-glucosyl-<i>N</i>-acylsphingosine","+","WATER","<=>","a ceramide","+","GLC"]
["3.2.1.48-RXN","3.2.1.48","(\"SI\")","(\"sucrase\")","SUCROSE","+","WATER","-->","&beta;-D-fructofuranose","+","ALPHA-GLUCOSE"]
["3.2.1.52-RXN","3.2.1.52","(\"HEXA\" \"HEXB\" \"nagZ\")","(\"&beta;-N-acetylhexosaminidase\" \"&beta; hexosaminidase S\" \"&beta;-hexosaminidase A\")","an <i>N</i>-acetyl-&beta;-D-hexosaminide","+","WATER","<=>","an organic molecule","+","an <i>N</i>-acetyl-&beta;-D-hexosamine"]
["CYCLOMALTODEXTRINASE-RXN","3.2.1.54","(\"cgtB\" \"cymH\")","(\"cyclodextrinase\" \"cyclodextrinase\" \"cyclodextrinase\")","a cyclodextrin","+","WATER","-->","a maltodextrin"]
["3.2.1.59-RXN","3.2.1.59",null,null,"(1,3-&alpha;-D-glucosyl)<sub>(n)</sub>","+","WATER","<=>","(1,3-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["3.2.1.6-RXN","3.2.1.6",null,null,"a &beta;-D-glucan with a C3-substituted glucose","<=>","a &beta;-D glucan","+","a &beta;-D glucan"]
["3.2.1.64-RXN","3.2.1.64",null,null,"a levan","<=>","n ","levanbiose"]
["RXN-4301","3.2.1.68","(\"treX\")","(\"isoamylase\")","a glycogen","-->","a maltodextrin"]
["3.2.1.7-RXN","3.2.1.7",null,null,"an inulin","<=>","a fructooligosaccharide","+","D-fructose"]
["3.2.1.72-RXN","3.2.1.72","(\"xloA\")","(\"xylan 1,3-&beta;-xylosidase\")","a (1->3)-&beta;-D-xylan oligosaccharide","+","n ","WATER","-->","n ","&beta;-D-xylopyranose"]
["3.2.1.77-RXN","3.2.1.77",null,null,"mannan<sub>(n)</sub>","<=>","mannan<sub>(n-1)</sub>","+","MANNOSE"]
["3.2.1.81-RXN","3.2.1.81","(\"agaA\" \"agaB\" \"agaA\")","(\"&beta;-agarase A\" \"&beta;-agarase B\" \"&beta;-agarase A\")","an agarose","+","n ","WATER","-->","n ","a neoagaro-oligosaccharide"]
["3.2.1.84-RXN","3.2.1.84",null,null,"(1,3-&alpha;-D-glucosyl)<sub>(n)</sub>","<=>","(1,3-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["LACTOSE6P-HYDROXY-RXN","3.2.1.85","(\"lacG\")","(\"phospho-&beta;-galactosidase\")","LACTOSE-6P","+","WATER","-->","CPD-1241","+","GLC"]
["3.2.1.87-RXN","3.2.1.87",null,null,"capsular polysaccharide(Aerobacter aerogenes)<sub>(n)</sub>","<=>"," capsular polysaccharide(Aerobacter aerogenes)<sub>(n-1)</sub>","+","Gal-1","-->","2-(GlcUA-1","-->","2)-Man-1","-->","3-Gal"]
["3.2.1.92-RXN","3.2.1.92",null,null,"<i>O</i>-[-2-acetamido-3-<i>O</i>-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose","+","WATER","<=>","NACMUR","+","N-ACETYL-D-GLUCOSAMINE"]
["3.2.1.97-RXN","3.2.1.97","(\"engBF\")","(\"endo-&alpha;-N-acetylgalactosaminidase\")","a 3-<i>O</i>-&beta;-D-galactosyl-<i>N</i>-acetyl-&alpha;-D-galactosaminyl-L-serine-[protein]","+","WATER","<=>","3-<i>O</i>-&beta;-D-galactosyl-<i>N</i>-acetyl-&alpha;-D-galactosamine","+","a [protein]-L-serine"]
["3.2.1.99-RXN","3.2.1.99","(\"abnA\" \"abnA\")","(\"arabinan-endo 1,5-&alpha;-L-arabinanase\" \"arabinan endo-1,5-&alpha;-L-arabinanase A\")","an L-arabinan","+","n ","WATER","-->","n ","a (1->5)-&alpha;-L-arabinan oligosaccharide"]
["RXN0-361","3.2.2.-","(\"rihB\" \"rihA\" \"rihC\")","(\"ribonucleoside hydrolase 3\" \"ribonucleoside hydrolase 1 (pyrimidine-specific)\" \"ribonucleoside hydrolase 2 (pyrimidine-specific)\")","CYTIDINE","+","WATER","-->","D-ribose","+","CYTOSINE"]
["RXN0-363","3.2.2.1","(\"NSH1\" \"rihC\")","(\"ribonucleoside hydrolase 3\" \"ribonucleoside hydrolase\" \"purine nucleosidase\")","XANTHOSINE","+","WATER","-->","D-ribose","+","XANTHINE"]
["NMNNUCLEOSID-RXN","3.2.2.14",null,"(\"NMN nucleosidase\" \"NMN nucleosidase\")","NICOTINAMIDE_NUCLEOTIDE","+","WATER","<->","RIBOSE-5P","+","NIACINAMIDE","+","PROTON"]
["3.2.2.15-RXN","3.2.2.15",null,null,"a DNA with hypoxanthine","<=>","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage","+","HYPOXANTHINE"]
["INOSINE-NUCLEOSIDASE-RXN","3.2.2.2","(\"NSH1\" \"rihC\")","(\"ribonucleoside hydrolase 3\" \"ribonucleoside hydrolase\" \"purine nucleosidase\" \"purine nucleosidase\")","INOSINE","+","WATER","-->","D-ribose","+","HYPOXANTHINE"]
["RXN0-2602","3.2.2.23","(\"mutM\")","(\"formamidopyrimidine DNA glycosylase\")","a damaged DNA (purine or pyrimidine)","<=>","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage"]
["RXN0-2584","3.2.2.27","(\"ung\")","(\"uracil-DNA glycosylase\")","a DNA with uracil","<=>","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage","+","URACIL"]
["RXN-11048","3.2.2.28",null,null,"a DNA containing a mismatch","+","WATER","<=>","a DNA containing abasic site","+","URACIL"]
["AMP-NUCLEOSID-RXN","3.2.2.4","(\"amn\")","(\"AMP nucleosidase\")","AMP","+","WATER","-->","RIBOSE-5P","+","ADENINE"]
["ADENOSYLHOMOCYSTEINE-NUCLEOSIDASE-RXN","3.2.2.9","(\"mtn\" \"mtnN\" \"mtnN\" \"mtn\")","(\"5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase\" \"5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase\" \"MTA/SAH nucleosidase\" \"MTA/SAH nucleosidase\")","ADENOSYL-HOMO-CYS","+","WATER","-->","CPD-564","+","ADENINE"]
["ISOCHORMAT-RXN","3.3.2.1","(\"dhbB\" \"vibB\" \"entB\")","(\"EntB isochorismatase/aryl-carrier protein\" \"<i>Vibrio cholerae</i> VibB protein\" \"<i>apo</i>-DhbB pentamer\")","ISOCHORISMATE","+","WATER","<->","PYRUVATE","+","2,3-dihydroxy-2,3-dihydrobenzoate"]
["3.3.2.10-RXN","3.3.2.10",null,null,"an epoxide","+","WATER","<=>","a glycol"]
["3.3.2.5-RXN","3.3.2.5",null,null,"a 1-alkenylglycerophosphoethanolamine","+","WATER","<=>","L-1-GLYCEROPHOSPHORYLETHANOL-AMINE","+","an aldehyde"]
["RXN-9464","3.3.2.8",null,"(\"limonene-1,2-epoxide hydrolase\")","CPD-10139","+","WATER","<=>","CPD-8222"]
["RXN0-3261","3.4.11.-","(\"iap\")","(\"alkaline phosphatase isozyme conversion protein\")","a protein<SUB>[periplasmic space]</SUB>","<=>","a peptide<SUB>[periplasmic space]</SUB>","+","L-arginine<SUB>[periplasmic space]</SUB>"]
["RXN0-5051","3.4.11.-","(\"ypdE\")","(\"broad-specificity examinopeptidase\")","a protein","<=>","a peptide","+","a standard &alpha; amino acid"]
["3.4.11.10-RXN","3.4.11.10",null,null,"a protein","<=>","a peptide","+","N-terminal amino acid"]
["3.4.11.17-RXN","3.4.11.17",null,null,"a protein with N-terminal tryptophan","<=>","a peptide","+","TRP"]
["3.4.11.2-RXN","3.4.11.2","(\"pepN\")","(\"aminopeptidase N\")","a polypeptide","<=>",2,"a polypeptide"]
["3.4.11.20-RXN","3.4.11.20",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-12323","3.4.11.25","(\"bapA\")","(\"&beta;-peptidyl aminopeptidas\")","&beta;-homovaline-&beta;-homoalanine-&beta;-homoleucine","+","WATER","<=>","(3<i>R</i>)-&beta;-leucine","+","&beta;-homoalanine-&beta;-homoleucine"]
["3.4.11.6-RXN","3.4.11.6",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.13.17-RXN","3.4.13.17",null,null,"a dipeptide","+","WATER","<=>",2,"a standard &alpha; amino acid"]
["3.4.13.18-RXN","3.4.13.18","(\"pepD\")","(\"peptidase D\")","a dipeptide","+","WATER","-->",2,"a standard &alpha; amino acid"]
["3.4.13.22-RXN","3.4.13.22","(\"vanX\" \"vanXY\" \"ddpX\")","(\"D-Ala-D-Ala dipeptidase\" \"VanXY D,D-dipeptidase/D,D-carboxypeptidase\" \"VanX D-alanyl-D-alanine dipeptidase\")","D-ALA-D-ALA","+","WATER","-->",2,"D-ALANINE"]
["3.4.13.7-RXN","3.4.13.7",null,null,"glu-glu","+","WATER","<=>","GLT","+","GLT"]
["3.4.14.12-RXN","3.4.14.12",null,null,"a peptide with proline in the third position","<=>","a tripeptide with proline at the third position","+","a peptide"]
["3.4.14.2-RXN","3.4.14.2",null,null,"an oligopeptide","<=>","a dipeptide","+","a peptide"]
["3.4.14.9-RXN","3.4.14.9",null,null,"a polypeptide","<=>","a polypeptide","+","a tripeptide"]
["RXN-11349","3.4.16.-","(\"ldt\")","(\"peptidoglycan L,D-transpeptidase\")",2,"CPD-12308","+",3,"WATER","-->","CPD-12309","+","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate","+",4,"D-ALANINE","+","PROTON"]
["RXN-11351","3.4.16.4","(\"pbp5\")","(\"PBP5\")",2,"CPD-12310","+",3,"WATER","-->","CPD-12311","+",4,"D-ALANINE","+","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate","+","PROTON"]
["3.4.16.5-RXN","3.4.16.5",null,null,"a peptide","<=>","a peptide","+","a C-terminal amino acid"]
["3.4.17.12-RXN","3.4.17.12",null,null,"a peptide containing lysine or arginine","<=>","a peptide","+","an &alpha; amino acid"]
["3.4.17.14-RXN","3.4.17.14","(\"ddcY\")","(\"DdcY D-alanyl-D-alanine carboxypeptidase\")","C3","+","WATER","-->","CPD-12258","+","D-ALANINE"]
["3.4.17.19-RXN","3.4.17.19",null,null,"a peptide","<=>","a C-terminal amino acid","+","a peptide"]
["CARBOXYPEPTIDASE-B-RXN","3.4.17.2",null,null,"a peptide containing lysine or arginine","+","WATER","<=>","a basic amino acid","+","a peptide"]
["LYSINEARGININE-CARBOXYPEPTIDASE-RXN","3.4.17.3",null,null,"an amino acid within a protein","+","WATER","<=>","a peptide","+","a basic amino acid"]
["RXN0-3241","3.4.19.-","(\"iaaA\" \"iadA\")","(\"isoaspartyl dipeptidase\" \"isoaspartyl dipeptidase / asparaginase III\")","&beta;-aspartyl dipeptide","+","WATER","<=>","&beta;-aspartate","+","a standard &alpha; amino acid"]
["RXN-12618","3.4.19.13","(\"GGT1\" \"GGT5\")","(\"&gamma;-glutamyltransferase 5\" \"&gamma;-glutamyltransferase 1\")","GLUTATHIONE","+","WATER","<=>","CYS-GLY","+","GLT"]
["PEPTIDYL-GLYCINAMIDASE-RXN","3.4.19.2",null,null,"a protein glycinamide","+","WATER","<=>","GLYCINAMIDE","+","a peptide"]
["RXN-3741","3.4.19.9","(\"Ggh\" \"GGH\" \"GGH\")","(\"&gamma;-glutamyl hydrolase\" \"&gamma;-glutamyl hydrolase\" \"pteroyl-&gamma;-glutamyl hydrolase\")","a folylpolyglutamate<sub>(n+1)</sub>","+","WATER","-->","GLT","+","a folylpolyglutamate<sub>(n)</sub>"]
["RXN0-5103","3.4.21.-","(\"glpG\")","(\"intramembrane serine protease GlpG\")","a protein","<=>","a peptide","+","a peptide"]
["3.4.21.101-RXN","3.4.21.101",null,"(\"protease III\")","casein","<=>","n ","a peptide"]
["3.4.21.102-RXN","3.4.21.102","(\"prc\")","(\"tail-specific protease\")","a protein<SUB>[periplasmic space]</SUB>","<=>","a peptide<SUB>[periplasmic space]</SUB>","+","a peptide<SUB>[periplasmic space]</SUB>"]
["3.4.21.106-RXN","3.4.21.106",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-8708","3.4.21.111","(\"pstI\")","(\"aqualysin I\")","an ester of aromatic amino acids","<=>","an aromatic amino acid","+","an aromatic amino acid"]
["3.4.21.114-RXN","3.4.21.114",null,null,"an Equine arteritis virus replicase polyprotein 1ab","<=>","an Equine arteritis virus non-structural protein 8","+","an Equine arteritis virus non-structural protein 7","+","an Equine arteritis virus non-structural protein 6","+","an Equine arteritis virus non-structural protein 5","+","an Equine arteritis virus non-structural protein 12","+","an Equine arteritis virus non-structural protein 11","+","an Equine arteritis virus RNA-directed RNA polymerase","+","an Equine arteritis virus helicase"]
["3.4.21.115-RXN","3.4.21.115",null,null,"an IPNV structural polyprotein pVP2-VP4-VP3","<=>","an IPNV protease VP4","+","an IPNV capsid assembly protein VP3","+","an IPNV capsid protein pVP2"]
["3.4.21.12-RXN","3.4.21.12",null,null,"a peptidoglycan","<=>","a peptidoglycan with cleaved peptide","+","a peptide"]
["3.4.21.21-RXN","3.4.21.21",null,null,"a factor X","<=>","a factor Xa"]
["3.4.21.27-RXN","3.4.21.27",null,null,"a factor IX","<=>","a factor IXa"]
["3.4.21.3-RXN","3.4.21.3",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.37-RXN","3.4.21.37",null,null,"elastin","<=>","a peptide","+","a peptide"]
["3.4.21.41-RXN","3.4.21.41",null,null,"complement subcomponent C1s","<=>","activated complement subcomponent C1s"]
["3.4.21.45-RXN","3.4.21.45",null,null,"complement component protein C4b","<=>","complement component protein C4c","+","complement component protein C4d"]
["3.4.21.46-RXN","3.4.21.46",null,null,"complement factor B","<=>","complement factor Ba","+","complement factor Bb"]
["3.4.21.50-RXN","3.4.21.50",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.59-RXN","3.4.21.59",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.62-RXN","3.4.21.62",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.63-RXN","3.4.21.63",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.68-RXN","3.4.21.68",null,null,"plasminogen","<=>","a plasmin"]
["3.4.21.71-RXN","3.4.21.71",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.76-RXN","3.4.21.76",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.77-RXN","3.4.21.77",null,null,"semenogelin-1","<=>","n ","fragments of semenogelin-1"]
["3.4.21.82-RXN","3.4.21.82",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.88-RXN","3.4.21.88",null,null,"repressor LexA","<=>","cleaved repressor LexA"]
["3.4.21.91-RXN","3.4.21.91",null,null,"flavivirus polyprotein","<=>","cleaved  flavivirus polyprotein"]
["3.4.21.92-RXN","3.4.21.92","(\"clpR\" \"clpP3\" \"clpS2\" \"clpS1\" \"clpC\" \"clpX\" \"clpP2\" \"clpP1\" \"clpP\" \"clpA\" \"clpX\")","(\"ClpAXP\" \"ClpXP\" \"ClpAP\" \"ClpP serine protease\" \"ClpP1/P2 protease\" \"ClpP3/R protease\")","a protein","<=>","a peptide","+","a peptide"]
["3.4.21.97-RXN","3.4.21.97",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.14-RXN","3.4.22.14",null,null,"kiwellin","<=>","kissper","+","kith"]
["3.4.22.25-RXN","3.4.22.25",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.26-RXN","3.4.22.26",null,null,"a factor X","<=>","a factor Xa"]
["3.4.22.30-RXN","3.4.22.30",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.35-RXN","3.4.22.35",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.37-RXN","3.4.22.37",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.40-RXN","3.4.22.40",null,null,"a bleomycin","<=>","a deamido-bleomycin"]
["3.4.22.45-RXN","3.4.22.45",null,null,"helper component proteinase","<=>","cleaved helper component proteinase","+","a peptide"]
["3.4.22.50-RXN","3.4.22.50",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.55-RXN","3.4.22.55",null,null,"a peptide","<=>","a peptide"]
["3.4.22.56-RXN","3.4.22.56",null,null,"a peptide","<=>","a peptide"]
["3.4.22.60-RXN","3.4.22.60",null,null,"a peptide","<=>","a peptide"]
["3.4.22.65-RXN","3.4.22.65",null,null,"a peptide","<=>","a peptide"]
["3.4.22.67-RXN","3.4.22.67",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-11138","3.4.22.69",null,null,"a protein with sequence TSAVLQSGFRK-NH2","<=>","a protein with-sequence TSAVLQ","+","a protein with sequence SGFRK-NH2"]
["3.4.23.1-RXN","3.4.23.1",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.18-RXN","3.4.23.18",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.22-RXN","3.4.23.22",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.23-RXN","3.4.23.23",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.29-RXN","3.4.23.29",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.34-RXN","3.4.23.34",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.36-RXN","3.4.23.36","(\"lspA\")","(\"prolipoprotein signal peptidase II\")","a prolipoprotein","<=>","apolipoprotein","+","signal peptide"]
["3.4.23.4-RXN","3.4.23.4",null,null,"casein","<=>","a paracasein"]
["3.4.23.44-RXN","3.4.23.44",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.87-RXN","3.4.23.49","(\"ompT\")","(\"outer membrane protease VII (outer membrane protein 3b)\")","a protein","<=>","a peptide","+","a peptide"]
["RXN0-3221","3.4.24.-","(\"hflC\" \"hflK\" \"ftsH\")","(\"HflB, integral membrane ATP-dependent zinc metallopeptidase\")","a protein","<=>","a peptide","+","a peptide"]
["3.4.24.1-RXN","3.4.24.1",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.15-RXN","3.4.24.15",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.20-RXN","3.4.24.20",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.25-RXN","3.4.24.25",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.26-RXN","3.4.24.26","(\"lasB\")","(\"elastase\")","a protein","<=>",2,"a peptide"]
["3.4.24.3-RXN","3.4.24.3",null,null,"a collagen","<=>","n ","a peptide"]
["3.4.24.33-RXN","3.4.24.33",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.38-RXN","3.4.24.38",null,null,"a proline- or hydroxyproline-containing polypeptides","<=>","n ","a peptide"]
["3.4.24.39-RXN","3.4.24.39",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.44-RXN","3.4.24.44",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.49-RXN","3.4.24.49",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.54-RXN","3.4.24.54",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.55-RXN","3.4.24.55","(\"ptrA\")","(\"protease III\")","a protein","<=>","n ","a peptide"]
["3.4.24.58-RXN","3.4.24.58",null,null,"a factor X","<=>","a factor Xa"]
["3.4.24.61-RXN","3.4.24.61",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.66-RXN","3.4.24.66",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.67-RXN","3.4.24.67",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.71-RXN","3.4.24.71",null,null,"big endothelin","<=>","endothelin 1"]
["3.4.24.76-RXN","3.4.24.76",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-11700","3.4.24.80","(\"MMP14\")","(\"matrix metalloproteinase-14\")","a collagenase","<=>","a procollagenase","+","a peptide"]
["RXN-11699","3.4.24.81","(\"ADAM10\")","(\"disintegrin and metalloproteinase domain-containing protein 10\")","a protein","<=>",2,"a peptide"]
["RXN-11694","3.4.24.85",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN0-5040","3.5.1.-","(\"abgB\" \"abgA\")","(\"<i>p</i>-aminobenzoyl-glutamate hydrolase\" \"p-aminobenzoylglutamate hydrolase\")","CPD0-889","+","WATER","-->","4-aminobenzoate","+","GLT"]
["RXN-2981","3.5.1.-","(\"iar3\" \"ill2\")","(\"indole-3-acetyl-ala hydrolase\" \"indole-3-acetyl-ala hydrolase\")","INDOLE-3-ACETYL-ALA","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","L-ALPHA-ALANINE"]
["PYRAZIN-RXN","3.5.1.-","(\"pncA\")","(\"pyrazinamidase / nicotinamidase\")","PYRAZINAMIDE","+","WATER","<=>","AMMONIA","+","PYRAZINOIC-ACID","+","PROTON"]
["RXN-12894","3.5.1.-",null,null,"(<i>Z</i>)-3-ureidoacrylate peracid","+","WATER","<=>","(<i>Z</i>)-3-peroxyaminoacrylate","+","AMMONIA","+","CARBON-DIOXIDE"]
["RXN-9078","3.5.1.-",null,null,"CPD-9573","+","WATER","-->","CPD-9567","+","GLT"]
["RXN-10759","3.5.1.100","(\"ramA\")","(\"(<i>R</i>)-amidase\")","(<i>R,S</i>)-piperazine-2-carboxamide","+","WATER","<=>","CPD-11622","+","AMMONIA"]
["RXN-10760","3.5.1.100","(\"ramA\")","(\"(<i>R</i>)-amidase\")","CPD-8981","+","WATER","<=>","B-ALANINE","+","AMMONIA","+","PROTON"]
["RXN-11290","3.5.1.104","(\"BC_1960\")","(\"peptidoglycan-<i>N</i>-acetylglucosamine deacetylase\")","a peptidoglycan","+","WATER","<=>","a deacetylated peptidoglycan","+","ACET","+","PROTON"]
["UDPACYLGLCNACDEACETYL-RXN","3.5.1.108","(\"lpxC\")","(\"UDP-3-O-acyl-N-acetylglucosamine deacetylase\")","UDP-3-<i>O</i>-[(3<i>R</i>)-3-hydroxymyristoyl]-<i>N</i>-&alpha;-acetylglucosamine","+","WATER","-->","UDP-3-<i>O</i>-(3-hydroxymyristoyl)-&alpha;-D-glucosamine","+","ACET"]
["ARYL-ACYLAMIDASE-RXN","3.5.1.13",null,null,"ANILIDE","+","WATER","<=>","ANILINE","+","a carboxylate","+","PROTON"]
["AMINOACYLASE-RXN","3.5.1.14",null,null,"an <i>N</i>-acyl-L-amino acid","+","WATER","<=>","a carboxylate","+","an L-amino acid"]
["SUCCDIAMINOPIMDESUCC-RXN","3.5.1.18","(\"dapE\" \"dapE\")","(\"<i>N</i>-succinyl-L-diaminopimelate desuccinylase\" \"<i>N</i>-succinyl-L,L-diaminopimelate desuccinylase\")","N-SUCCINYLLL-2-6-DIAMINOPIMELATE","+","WATER","<->","LL-DIAMINOPIMELATE","+","SUC"]
["PANTOTHENASE-RXN","3.5.1.22",null,null,"PANTOTHENATE","+","WATER","<=>","(R)-pantoate","+","B-ALANINE"]
["NAG6PDEACET-RXN","3.5.1.25","(\"nagA\" \"nagA\" \"nagA\")","(\"N-acetylglucosamine-6-phosphate deacetylase\" \"<i>N</i>-acetylglucosamine-6-phosphate deacetylase\" \"<i>N</i>-acetylglucosamine-6-phosphate deacetylase\")","N-ACETYL-D-GLUCOSAMINE-6-P","+","WATER","-->","D-GLUCOSAMINE-6-P","+","ACET"]
["3.5.1.80-RXN","3.5.1.25",null,null,"N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE","+","WATER","<=>","ACET","+","D-GALACTOSAMINE-6-PHOSPHATE"]
["3.5.1.29-RXN","3.5.1.29",null,"(\"&alpha;-(<i>N</i>-acetylaminomethylene)succiate hydrolase\")","CPD-565","+",2,"WATER","-->","AMMONIA","+","CARBON-DIOXIDE","+","SUCC-S-ALD","+","ACET"]
["HIPPURATE-HYDROLASE-RXN","3.5.1.32",null,null,"CPD-425","+","WATER","<=>","GLY","+","BENZOATE"]
["ALKYLAMIDASE-RXN","3.5.1.39",null,null,"N-METHYLHEXANAMIDE","+","WATER","<=>","METHYLAMINE","+","HEXANOATE"]
["R311-RXN","3.5.1.4","(\"amiE\")","(\"amidase\" \"amidase\")","ACRYLAMIDE","+","WATER","-->","AMMONIA","+","ACRYLATE","+","PROTON"]
["CHITIN-DEACETYLASE-RXN","3.5.1.41","(\"cda\")","(\"chitin deacetylase\")","chitin","+","n ","WATER","<=>","chitosan","+","n ","ACET"]
["RXN-3963","3.5.1.46","(\"nylC\")","(\"endo-type 6-aminohexanoate oligomer hydrolase\")","CPD-3923","+","n ","WATER","-->","n ","N-6-AMINOHEXANOYL-6-AMINOHEXANOATE"]
["PENTANAMIDASE-RXN","3.5.1.50",null,null,"CPD-586","+","WATER","<=>","AMMONIA","+","VALERATE","+","PROTON"]
["4-ACETAMIDOBUTYRYL-COA-DEACETYLASE-RXN","3.5.1.51",null,null,"4-ACETAMIDOBUTANOYL","+","WATER","<=>","4-AMINOBUTANOYL-COA","+","ACET"]
["NN-DIMETHYLFORMAMIDASE-RXN","3.5.1.56",null,null,"CPD-581","+","WATER","<=>","DIMETHYLAMINE","+","FORMATE"]
["BETA-UREIDOPROPIONASE-RXN","3.5.1.6","(\"PYD3\" \"pydC\" \"Upb1\")","(\"&beta;-ureidopropionase dodecamer\" \"3-amino-isobutyrate synthase / &beta;-alanine synthase\" \"&beta;-ureidopropionase\" \"&beta;-ureidopropionase\")","3-UREIDO-PROPIONATE","+","WATER","+","PROTON","-->","B-ALANINE","+","AMMONIA","+","CARBON-DIOXIDE"]
["RXN-36","3.5.1.63",null,"(\"4-acetamidobutyrate deacetylase\")","4-acetamidobutanoate","+","WATER","-->","4-AMINO-BUTYRATE","+","ACET"]
["3.5.1.64-RXN","3.5.1.64",null,null,"CPD-199","+","WATER","+",3,"PROTON","<=>","LEU","+","CARBON-DIOXIDE","+","BENZYL-ALCOHOL"]
["3.5.1.69-RXN","3.5.1.69",null,null,"a glycosphingolipid","+","WATER","<=>","a lyso-glycosphingolipid","+","a fatty acid"]
["CARNITINAMIDASE-RXN","3.5.1.73",null,null,"CPD-573","+","WATER","<=>","CARNITINE","+","AMMONIA","+","PROTON"]
["GSPAMID-RXN","3.5.1.78","(\"gspS\" \"TryS\" \"gss\")","(\"fused glutathionylspermidine amidase / glutathionylspermidine synthetase\" \"glutathionylspermidine amidase [multifunctional]\" \"glutathionylspermidine amidase / glutathionylspermidine synthetase\")","GLUTATHIONYLSPERMIDINE","+","WATER","<->","GLUTATHIONE","+","SPERMIDINE"]
["3.5.1.79-RXN","3.5.1.79","(\"none\")","(\"Phthalyl amidase\")","a phthalylamide","+","WATER","<=>","PHTHALATE","+","SUBSTITUTED-AMINE","+",2,"PROTON"]
["RXN-8930","3.5.1.84","(\"atzE\" \"atzF\")","(\"biuret amidohydrolase\" \"biuret hydrolase / allophanate hydrolase\" \"biuret hydrolase\")","CPD-809","+","WATER","-->","CPD-578","+","AMMONIA","+","PROTON"]
["3.5.1.88-RXN","3.5.1.88","(\"def\")","(\"peptide deformylase\")","FORMYL-L-METHIONYL-PEPTIDE","+","WATER","-->","METHIONYL-PEPTIDE","+","FORMATE","+","PROTON"]
["3.5.1.92-RXN","3.5.1.92",null,null,"CPD-511","+","WATER","<=>","PANTOTHENATE","+","CPD-239"]
["3.5.1.93-RXN","3.5.1.93",null,null,"CPD-7270","+","WATER","<=>","(7<i>R</i>)-7-aminocephalosporanate","+","GLUTARATE"]
["RXN-10045","3.5.1.97","(\"aiiD\")","(\"acy-homoserine lactone acylase\")","CPD-10785","+","WATER","<=>","HOMOSERINE-LACTONE","+","CPD-195"]
["RXN-10043","3.5.1.97",null,null,"CPD-10784","+","WATER","<=>","HOMOSERINE-LACTONE","+","n-butanoate"]
["RXN-11753","3.5.2.-","(\"sttH\")","(\"streptothricin hydrolase\")","streptothricin D","+","WATER","<=>","streptothricin D acid"]
["R63-RXN","3.5.2.-",null,"(\"4-imidazolonase\")","CPD-60","+","WATER","+","PROTON","-->","N-FORMIMINO-GLYCINE"]
["3.5.2.12-RXN","3.5.2.12","(\"nylA\")","(\"6-aminohexnoate cyclic dimer hydrolase\")","CPD-3921","+","WATER","-->","N-6-AMINOHEXANOYL-6-AMINOHEXANOATE"]
["3.5.2.16-RXN","3.5.2.16",null,null,"MALEIMIDE","+","WATER","<=>","MALEAMATE","+","PROTON"]
["DIHYDROPYRIMIDINASE-RXN","3.5.2.2","(\"pydB\" \"Dpys\" \"PYD2\")","(\"dihydropyrimidinase\" \"dihydropyrimidinase\" \"dihydropyrimidinase\" \"dihydropyrimidase\")","DI-H-URACIL","+","WATER","<->","3-UREIDO-PROPIONATE","+","PROTON"]
["RXN-11211","3.5.2.2","(\"pydB\" \"Dpys\")","(\"dihydropyrimidinase\" \"dihydropyrimidinase\")","DIHYDRO-THYMINE","+","WATER","<->","3-UREIDO-ISOBUTYRATE","+","PROTON"]
["IMIDAZOLONEPROPIONASE-RXN","3.5.2.7","(\"hutI\" \"hutI\")","(\"imidazole propionase\" \"imidazolonepropionase\" \"imidazolone-5-propionate hydrolase\")","4-IMIDAZOLONE-5-PROPIONATE","+","WATER","+","PROTON","-->","N-FORMIMINO-L-GLUTAMATE"]
["RXN-34","3.5.3.1",null,"(\"arginase\")","CANAVANINE","+","WATER","-->","L-CANALINE","+","UREA","+","PROTON"]
["AMIDINOASPARTASE-RXN","3.5.3.14",null,null,"CPD-599","+","WATER","<=>","UREA","+","L-ASPARTATE"]
["PROTEIN-ARGININE-DEIMINASE-RXN","3.5.3.15","(\"2552184\" \"PADI1\" \"PADI2\" \"PADI3\" \"PADI4\" \"PADI6\")","(\"peptidylarginine deiminase type VI\" \"peptidylarginine deiminase IV\" \"peptidylarginine deiminase III\" \"peptidylarginine deiminase II\" \"peptidylarginine deiminase I\" \"peptidylarginine deiminase\")","a [protein]-L-arginine","+","WATER","-->","a [protein]-L-citrulline","+","AMMONIA"]
["GUANIDINOACETASE-RXN","3.5.3.2",null,null,"GUANIDOACETIC_ACID","+","WATER","<=>","UREA","+","GLY"]
["SUCCARGDIHYDRO-RXN","3.5.3.23","(\"astB\")","(\"succinylarginine dihydrolase\")","CPD-421","+",2,"WATER","-->",2,"AMMONIA","+","N2-SUCCINYLORNITHINE","+","CARBON-DIOXIDE"]
["GUANIDINOBUTYRASE-RXN","3.5.3.7","(\"gbuA\" \"gbuA\" \"gbh\")","(\"2-ketoarginine ureohydrolase / guanidinobutyrase\" \"guanidinobutyrase\" \"guanidinobutyrate amidinohydrolase\" \"guanidinobutyrase\" \"guanidinobutyrase\")","CPD-592","+","WATER","-->","UREA","+","4-AMINO-BUTYRATE"]
["FORMIMINOGLUTAMASE-RXN","3.5.3.8","(\"hutG\")","(\"formiminoglutamate formiminohydrolase\")","N-FORMIMINO-L-GLUTAMATE","+","WATER","-->","GLT","+","FORMAMIDE"]
["RXN0-1081","3.5.4.-","(\"tadA\")","(\"tRNA-specific adenosine deaminase\")","[tRNA<sup>Arg2</sup>]-adenosine<sup>34</sup>","+","WATER","-->","[tRNA<sup>Arg2</sup>]-inosine<sup>34</sup>","+","AMMONIA"]
["DCTP-DEAM-RXN","3.5.4.13","(\"dcd\" \"dcd\")","(\"dCTP deaminase\" \"dCTP deaminase\")","DCTP","+","WATER","-->","AMMONIA","+","DUTP"]
["ATP-DEAMINASE-RXN","3.5.4.18",null,null,"ATP","+","WATER","<=>","AMMONIA","+","ITP"]
["HISTCYCLOHYD-RXN","3.5.4.19","(\"hisI-E\" \"At-IE\" \"hisI\")","(\"phosphoribosyl-AMP cyclohydrolase / phosphoribosyl-ATP pyrophosphatase\" \"phosphoribosyl-AMP cyclohydrolase / phosphoribosyl-ATP pyrophosphohydrolase\" \"phosphoribosyl-AMP cyclohydrolase / phosphoribosyl-ATP pyrophosphatase\")","1-(5-phospho-D-ribosyl)-AMP","+","WATER","-->","1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide"]
["BLASTICIDIN-S-DEAMINASE-RXN","3.5.4.23",null,null,"BLASTICIDIN-S","+","WATER","+","PROTON","<=>","DEAMINOHYDROXYBLASTICIDIN-S","+","AMMONIUM"]
["S-ADENOSYLHOMOCYSTEINE-DEAMINASE-RXN","3.5.4.28","(\"mtaD\")","(\"5-methylthioadenosine/S-adenosylhomocysteine deaminase\")","ADENOSYL-HOMO-CYS","+","WATER","<=>","AMMONIA","+","CPD-601","+","PROTON"]
["RXN-10035","3.5.4.31","(\"mtaD\" \"ADE\")","(\"adenosine deaminase\" \"5-methylthioadenosine/S-adenosylhomocysteine deaminase\")","5-METHYLTHIOADENOSINE","+","WATER","-->","<i>S</i>-methyl-5'-methylthioinosine","+","AMMONIA"]
["ADENODEAMIN-RXN","3.5.4.4","(\"ADA\" \"add\")","(\"adenosine deaminase\" \"adenosine deaminase\" \"adenosine deaminase\")","ADENOSINE","+","WATER","-->","AMMONIA","+","INOSINE"]
["RXN-6282","3.5.4.9","(\"AF030516\")","(\"5,10-methylenetetrahydrofolate dehydrogenase [multifunctional]\")","CPD-5727","+","WATER","<=>","10-formyl-tetrahydropteroyl-[&gamma;-Glu]<sub>(n)</sub>"]
["3.5.5.4-RXN","3.5.5.4","(\"At5g22300\")","(\"&beta;-cyano-L-alanine hydrolase\")","CPD-603","+",2,"WATER","-->","AMMONIA","+","L-ASPARTATE"]
["RXN-1761","3.5.5.8","(\"scnA\" \"scnB\" \"scnC\")","(\"thiocyanate hydrolase\")","HSCN","+",2,"WATER","-->","CARBONYL-SULFIDE","+","AMMONIA","+","OH"]
["RXN-4821","3.5.99.-",null,null,"(<i>S</i>)-2,3,4,5-tetrahydrodipicolinate","+","WATER","+","PROTON","-->","L-ALPHA-AMINO-EPSILON-KETO-PIMELATE"]
["R122-RXN","3.5.99.3","(\"atzB\")","(\"hydroxyatrazine ethylaminohydrolase\")","HYDROXYATRAZINE","+","WATER","+","PROTON","-->","N-ISOPROPYLAMMELIDE","+","ETHANAMINE"]
["RXN-11730","3.5.99.8","(\"naaA\")","(\"5-nitroanthranilic acid aminohydrolase\")","5-nitroanthranilate","+","WATER","<=>","5-nitrosalicylate","+","AMMONIA"]
["RXN0-384","3.6.1.-","(\"nudB\")","(\"dihydroneopterin triphosphate pyrophosphohydrolase\" \"nucleoside triphosphate pyrophosphohydrolase\")","DATP","+","WATER","-->","DAMP","+","PPI","+","PROTON"]
["RXN0-383","3.6.1.-","(\"nudG\")","(\"pyrimidine (deoxy)nucleoside triphosphate pyrophosphohydrolase\" \"nucleoside triphosphate pyrophosphohydrolase\")","CTP","+","WATER","-->","CMP","+","PPI","+","PROTON"]
["RXN0-1602","3.6.1.-","(\"rdgB\")","(\"dITP/XTP pyrophosphatase\")","DITP","+","WATER","-->","DIMP","+","PPI","+","PROTON"]
["RXN0-5074","3.6.1.-","(\"yjjX\")","(\"XTPase / ITPase\")","XTP","+","WATER","-->","XDP","+","Pi","+","PROTON"]
["RXN-12816","3.6.1.-",null,null,"8-oxo-dGDP","+","WATER","<=>","8-oxo-dGMP","+","Pi","+","PROTON"]
["RXN-12817","3.6.1.-",null,null,"a 5'-(<i>N</i><sup>7</sup>-methylguanosine 5'-triphospho)-mRNA","+","WATER","<=>","<i>N</i><sup>7</sup>-methylguanosine 5'-diphosphate","+","an mRNA with a 5'-monophosphate","+",2,"PROTON"]
["RXN-12819","3.6.1.-",null,null,"CPD-11932","+","WATER","<=>",2,"ATP","+",2,"PROTON"]
["RXN0-1441","3.6.1.13","(\"AT2G04450\" \"nudF\")","(\"ADP-sugar pyrophosphatase\" \"NADH pyrophosphatase\")","ADENOSINE_DIPHOSPHATE_RIBOSE","+","WATER","-->","AMP","+","RIBOSE-5P","+",2,"PROTON"]
["NUCLEOSIDE-TRIPHOSPHATASE-RXN","3.6.1.15",null,null,"a nucleoside triphosphate","+","WATER","-->","Pi","+","a nucleoside diphosphate","+","PROTON"]
["RXN-12196","3.6.1.15",null,null,"UTP","+","WATER","-->","Pi","+","UDP","+","PROTON"]
["TRIMETAPHOSPHATASE-RXN","3.6.1.2",null,null,"CPD-610","+","WATER","<=>","P3I","+",2,"PROTON"]
["3.6.1.24-RXN","3.6.1.24",null,null,"a <i>p</i>-nitrophenyl 5'-nucleotide","+","WATER","<=>","a nucleoside monophosphate","+","P-NITROPHENOL","+",2,"PROTON"]
["BIS5-ADENOSYL-TRIPHOSPHATASE-RXN","3.6.1.29",null,null,"ADENOSINE5TRIPHOSPHO5ADENOSINE","+","WATER","<=>","AMP","+","ADP","+",2,"PROTON"]
["ADENOSINETRIPHOSPHATASE-RXN","3.6.1.3",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["GUANOSINE-DIPHOSPHATASE-RXN","3.6.1.42","(\"nudJ\")","(\"HMP-PP hydrolase /thiamin pyrophosphate hydrolase [multifunctional]\")","GDP","+","WATER","-->","GMP","+","Pi","+","PROTON"]
["APYRASE-RXN","3.6.1.5","(\"RROP1\" \"GS52\" \"GS50\")","(\"endo apyrase\" \"ecto apyrase\" \"ATP-diphosphohydrolase\")","ATP","+",2,"WATER","<=>",2,"Pi","+","AMP","+",2,"PROTON"]
["RXN-10975","3.6.1.52","(\"NUDT3\")","(\"diphosphoinositol polyphosphate phosphohydrolase 1\")","CPD-11938","+","WATER","<=>","CPD-11700","+","Pi","+","PROTON"]
["RXN-10965","3.6.1.52","(\"NUDT4\" \"NUDT11\" \"NUDT10\" \"NUDT3\")","(\"diphosphoinositol polyphosphate phosphohydrolase 1\" \"diphosphoinositol polyphosphate phosphohydrolase 3&alpha;\" \"diphosphoinositol polyphosphate phosphohydrolase 3&beta;\" \"diphosphoinositol polyphosphate phosphohydrolase 2\")","CPD-11938","+","WATER","<=>","5-DIPHOSPHO-1D-MYO-INOSITOL-12346P","+","Pi","+","PROTON"]
["3.6.1.52-RXN","3.6.1.52",null,null,"a pyrophosphate-containing inositol phosphate","+","WATER","<=>","Pi","+","a <i>myo</i>-inositol-polyphosphate"]
["RXN-12815","3.6.1.56","(\"NUDT1\")","(\"8-oxo-dGTP diphosphatase / 2-hydroxy-dATP diphosphatase\" \"nucleoside triphosphate pyrophosphohydrolase\")","2-hydroxy-dATP","+","WATER","<=>","2-hydroxy-dAMP","+","PPI","+","PROTON"]
["ACYLPHOSPHATASE-RXN","3.6.1.7","(\"yccX\")","(\"acylphosphatase\")","an acyl phosphate","+","WATER","-->","Pi","+","a carboxylate","+","PROTON"]
["ATP-PYROPHOSPHATASE-RXN","3.6.1.8",null,"(\"nucleoside triphosphate pyrophosphohydrolase\")","ATP","+","WATER","<=>","PPI","+","AMP","+","PROTON"]
["TRANS-RXN-194","3.6.3.-","(\"ACA2\" \"SCA1\" \"BCA1\")","(\"calmodulin-stimulated calcium-ATPase\" \"plasma membrane Ca2+-ATPase\" \"plasma membrane calcium-transporting ATPase\")","Ca<SUP>2+</SUP><sub>[in]</sub>","+","ATP","+","WATER","-->","Ca<SUP>2+</SUP><sub>[out]</sub>","+","ADP","+","Pi","+","PROTON"]
["RXN1G-473","3.6.3.-","(\"Rv1273c\")","(\"drugs-transport transmembrane ATP-binding protein ABC transporter\")","trehalose-cis-keto-mono-mycolate<sub>[cytosol]</sub>","+","ATP","+","WATER","-->","trehalose-cis-keto-mono-mycolate<sub>[periplasmic space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.1-RXN","3.6.3.1",null,null,"a phospholipid<sub>[in]</sub>","+","ATP","+","WATER","<->","a phospholipid<sub>[out]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.12-RXN","3.6.3.12",null,null,"ATP","+","K+<sub>[out]</sub>","+","WATER","<->","ADP","+","Pi","+","K+<sub>[in]</sub>","+","PROTON"]
["3.6.3.15-RXN","3.6.3.15","(\"ntpG\" \"ntpF\" \"ntpE\" \"ntpD\" \"ntpC\" \"ntpB\" \"ntpA\" \"ntpI\" \"ntpK\")","(\"V-ATPase\")","Na+<sub>[in]</sub>","+","ATP","+","WATER","<->","Na+<sub>[out]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.2-RXN","3.6.3.2",null,null,"Mg<SUP>2+</SUP><sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","Mg<SUP>2+</SUP><sub>[cytosol]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.24-RXN","3.6.3.24",null,null,"Ni<SUP>2+</SUP><sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","Ni<SUP>2+</SUP><sub>[cytosol]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.25-RXN","3.6.3.25",null,null,"sulfate<sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","sulfate<sub>[cytosol]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.3-RXN","3.6.3.3","(\"HMA3\" \"hma4\")","(\"Cd/Zn transporting ATPase\" \"cadmium/zinc-transporting ATPase\")","Cd<SUP>2+</SUP><sub>[cytosol]</sub>","+","ATP","+","WATER","-->","Cd<SUP>2+</SUP><sub>[extracellular space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.34-RXN","3.6.3.34",null,null,"an iron chelate<sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","an iron chelate<sub>[cytosol]</sub>","+","Pi","+","ADP"]
["3.6.3.39-RXN","3.6.3.39","(\"msbA\")","(\"lipopolysaccharide ABC transporter\")","a lipopolysaccharide<sub>[cytosol]</sub>","+","ATP","+","WATER","-->","a lipopolysaccharide<sub>[periplasmic space]</sub>","+","Pi","+","ADP","+","PROTON"]
["3.6.3.41-RXN","3.6.3.41",null,null,"protoheme IX<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","protoheme IX<sub>[periplasmic space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.43-RXN","3.6.3.43",null,null,"a peptide<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","a peptide<sub>[extracellular space]</sub>","+","Pi","+","ADP"]
["3.6.3.49-RXN","3.6.3.49","(\"CFTR\")","(\"cystic fibrosis transmembrane conductance regulator\")","chloride<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","chloride<sub>[extracellular space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.53-RXN","3.6.3.53",null,null,"Ag+<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","Ag+<sub>[extracellular space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.6-RXN","3.6.3.6","(\"VHP1\" \"VHA1\" \"PHA3\")","(\"plasma membrane H+-ATPase\" \"vacuolar H+-ATPase\" \"vacuolar H+-PPase\")","ATP","+","WATER","+","H+<sub>[cytosol]</sub>","-->","ADP","+","Pi","+","H+<sub>[extracellular space]</sub>"]
["RXN0-1061","3.6.4.10","(\"hscA\")","(\"chaperone, member of Hsp70 protein family\")","ATP","+","WATER","-->","ADP","+","Pi","+","PROTON"]
["3.6.4.3-RXN","3.6.4.3",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["3.6.4.8-RXN","3.6.4.8",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["3.6.4.9-RXN","3.6.4.9",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["3.6.5.3-RXN","3.6.5.3",null,null,"GTP","+","WATER","-->","GDP","+","Pi","+","PROTON"]
["RXN-12718","3.7.1.-","(\"hsaD\" \"tesD\" \"hsaD\")","(\"4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase\" \"4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase\" \"4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase\")","(1<i>E</i>,2<i>Z</i>)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1","(10),2-dien-4-oate","+","WATER","-->","3-[(3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoate","+","(2<i>Z</i>,4<i>Z</i>)-2-hydroxyhexa-2,4-dienoate","+","PROTON"]
["R605-RXN","3.7.1.-",null,null,"CPD-924","+","WATER","-->","(2Z,4E)-5-hydroxyhexa-2,4-dienedioate","+","CATECHOL","+","PROTON"]
["OXALOACETASE-RXN","3.7.1.1","(\"OAHA\")","(\"oxaloacetate acetylhydrolase\")","OXALACETIC_ACID","+","WATER","-->","OXALATE","+","ACET","+","PROTON"]
["RXN-12070","3.7.1.14","(\"mhpC\")","(\"2-hydroxy-6-oxononatrienedioate hydrolase\")","2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate","+","WATER","-->","(2E)-2-hydroxypenta-2,4-dienoate","+","FUM","+","PROTON"]
["3-HYDROXY-KYNURENINASE-RXN","3.7.1.3","(\"BNA5\" \"Kynu\")","(\"kynureninase\" \"kynureninase\")","3-HYDROXY-L-KYNURENINE","+","WATER","-->","3-HYDROXY-ANTHRANILATE","+","L-ALPHA-ALANINE","+","PROTON"]
["BETA-DIKETONE-HYDROLASE-RXN","3.7.1.7",null,null,"NONANE-46-DIONE","+","WATER","<=>","n-butanoate","+","PENTAN-2-ONE","+","PROTON"]
["3.7.1.8-RXN","3.7.1.8","(\"bphD\")","(\"2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase\")","CPD-613","+","WATER","-->","2-oxopent-4-enoate","+","BENZOATE","+","PROTON"]
["RXN-6264","3.8.1.10",null,null,"an (<i>R</i>)-2-haloacid","+","WATER","<=>","an (<i>S</i>)-2-hydroxyacid","+","a halide"]
["DHLBXANAU-RXN","3.8.1.2","(\"dhlB\")","(\"haloacid dehalogenase\")","CHLOROACETIC-ACID","+","WATER","<->","GLYCOLLATE","+","CL-","+","PROTON"]
["LINB2-RXN","3.8.1.5","(\"linB\")","(\"haloalkane dehalogenase\")","245-DNOL","+","WATER","-->","25-DDOL","+","CL-","+","PROTON"]
["LINB1-RXN","3.8.1.5","(\"linB\")","(\"haloalkane dehalogenase\")","CPD-15","+","WATER","<->","245-DNOL","+","CL-","+","PROTON"]
["RXN0-4121","3.9.1.-","(\"hinT\")","(\"purine nucleoside phosphoramidase\")","GMP-LYSINE-PHOSPHORAMIDATE","+","WATER","-->","GMP","+","CPD0-1442"]
["RXN-7770","4.1.1.-","(\"AXS1\")","(\"UDP-D-xylose synthase / UDP-D-apiose synthase\" \"UDP-D-apiose synthase / UDP-D-xylose synthase\")","UDP-GLUCURONATE","+","PROTON","-->","UDP-APIOSE","+","CARBON-DIOXIDE"]
["RXN-11669","4.1.1.-","(\"MKS1\")","(\"3-ketoacid decarboxylase\")","3-ketoacid","+","PROTON","-->","CPD-7901","+","CARBON-DIOXIDE"]
["RXN-801","4.1.1.-","(\"pad1\" \"fdc1\" \"pad1\")","(\"phenolic acid decarboxylase\" \"ferulic acid decarboxylase\" \"phenylacrylate decarboxylase\")","FERULIC-ACID","+","PROTON","<->","CPD-1072","+","CARBON-DIOXIDE"]
["RXN-11718","4.1.1.-","(\"salQ\")","(\"5-chloro-4-hydroxy-2-oxopentanoate decarboxylase (acylating)\")","5-chloro-4-hydroxy-2-oxopentanoate","+","an oxidized ferredoxin","+","CO-A","-->","4-chloro-3-hydroxybutyryl-CoA","+","CARBON-DIOXIDE","+","a reduced ferredoxin"]
["RXN-9284","4.1.1.-",null,null,"3-methoxy-4-hydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","PROTON","-->","2-methoxy-6-(<i>all-trans</i>-nonaprenyl)phenol","+","CARBON-DIOXIDE"]
["RXN-9238","4.1.1.-",null,null,"NONAPRENYL-4-HYDROXYBENZOATE","+","PROTON","-->","CPD-9863","+","CARBON-DIOXIDE"]
["PYRUVATE-DECARBOXYLASE-RXN","4.1.1.1","(\"PDC1\" \"PDC5\" \"PDC6\" \"pdc\")","(\"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\")","a 2-oxo carboxylate","+","PROTON","<=>","CARBON-DIOXIDE","+","an aldehyde"]
["ASPARTATE-4-DECARBOXYLASE-RXN","4.1.1.12",null,null,"L-ASPARTATE","+","PROTON","<=>","CARBON-DIOXIDE","+","L-ALPHA-ALANINE"]
["LYSDECARBOX-RXN","4.1.1.18","(\"ldc\" \"desA\" \"desA\" \"bibA\" \"ldcC\" \"cadA\")","(\"lysine decarboxylase\" \"lysine decarboxylase 2\" \"lysine decarboxylase\" \"lysine decarboxylase\" \"lysine decarboxylase\" \"L-lysine decarboxylase\" \"lysine decarboxylase\" \"lysine decarboxylase\")","LYS","+","PROTON","-->","CARBON-DIOXIDE","+","CADAVERINE"]
["HISTIDINE-DECARBOXYLASE-RXN","4.1.1.22","(\"Hdc\" \"hdc\" \"hdcA\")","(\"pyruvoyl-dependent histidine decarboxylase\" \"pyridoxal 5'-phosphate-dependent histidine decarboxylase\" \"L-histidine decarboxylase\")","HIS","+","PROTON","-->","CARBON-DIOXIDE","+","HISTAMINE"]
["OROTPDECARB-RXN","4.1.1.23","(\"AT3G54470\" \"pyrF\")","(\"orotidine-5'-phosphate decarboxylase\" \"UMP synthase\")","OROTIDINE-5-PHOSPHATE","+","PROTON","-->","CARBON-DIOXIDE","+","UMP"]
["RXN66-221","4.1.1.28","(\"DDC\" \"TYDC1\" \"TYDC2\")","(\"tyrosine decarboxylase / dopa decarboxylase\" \"dopa decarboxylase / tyrosine decarboxylase\" \"aromatic L-amino acid decarboxylase\")","L-DIHYDROXY-PHENYLALANINE","+","PROTON","-->","DOPAMINE","+","CARBON-DIOXIDE"]
["OXALODECARB-RXN","4.1.1.3","(\"ligK\" \"proA\" \"eda\")","(\"multifunctional 2-keto-3-deoxygluconate 6-phosphate aldolase and 2-keto-4-hydroxyglutarate aldolase and oxaloacetate decarboxylase\" \"HMG aldolase\" \"oxaloacetate &beta;-decarboxylase / 4-oxalocitramalate aldolase\")","OXALACETIC_ACID","+","PROTON","-->","PYRUVATE","+","CARBON-DIOXIDE"]
["DEHYDRO-L-GULONATE-DECARBOXYLASE-RXN","4.1.1.34",null,"(\"&beta;-keto-L-gulonic acid decarboxylase\")","3-KETO-L-GULONATE","+","PROTON","-->","L-XYLULOSE","+","CARBON-DIOXIDE"]
["UDP-GLUCURONATE-DECARBOXYLASE-RXN","4.1.1.35","(\"UDPGlcADCX1\" \"UXS1\" \"UXS2\" \"UXS3\" \"AXS1\")","(\"UDP-D-xylose synthase / UDP-D-apiose synthase\" \"UDP-D-apiose synthase / UDP-D-xylose synthase\" \"UDP-glucuronate decarboxylase\" \"UDP-glucuronate decarboxylase\" \"UDP-glucuronate decarboxylase\" \"UDP-glucuronate decarboxylase\")","UDP-GLUCURONATE","+","PROTON","-->","UDP-&alpha;-D-xylose","+","CARBON-DIOXIDE"]
["RIBULOSE-BISPHOSPHATE-CARBOXYLASE-RXN","4.1.1.39","(\"cbbS\" \"cbbL\" \"rbcL\" \"cbbM\" \"rbcS1B\" \"ATCG00490\" \"rbcS1A\" \"rbcS3B\" \"rbcS2B\")","(\"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase\" \"ribulose bisphosphate carboxylase\" \"ribulose bisphosphate carboxylase\")","D-RIBULOSE-15-P2","+","CARBON-DIOXIDE","+","WATER","<->",2,"G3P","+",2,"PROTON"]
["CARNITINE-DECARBOXYLASE-RXN","4.1.1.42",null,null,"CARNITINE","+","PROTON","<=>","CARBON-DIOXIDE","+","CPD-639"]
["GLYOCARBOLIG-RXN","4.1.1.47","(\"gcl\")","(\"glyoxylate carboligase\")",2,"GLYOX","+","PROTON","-->","CARBON-DIOXIDE","+","TARTRONATE-S-ALD"]
["IGPSYN-RXN","4.1.1.48","(\"trpC\" \"trpC\" \"trpC\" \"trpC\")","(\"indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase\" \"indole-3-glycerol phosphate synthase\" \"indole-3-glycerol phosphate synthase\" \"indole-3-glycerol phosphate synthase\")","CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P","+","PROTON","-->","(1<i>S</i>,2<i>R</i>)-1-C-(indol-3-yl)glycerol 3-phosphate","+","CARBON-DIOXIDE","+","WATER"]
["6-METHYLSALICYLATE-DECARBOXYLASE-RXN","4.1.1.52",null,null,"CPD-637","+","PROTON","<=>","CARBON-DIOXIDE","+","3-methylphenol"]
["45-DIHYDROXYPHTHALATE-DECARBOXYLASE-RXN","4.1.1.55",null,null,"CPD-636","+","PROTON","<=>","CARBON-DIOXIDE","+","3-4-DIHYDROXYBENZOATE"]
["STIPITATONATE-DECARBOXYLASE-RXN","4.1.1.60",null,null,"CPD-45","<=>","STIPIT-CPD","+","CARBON-DIOXIDE"]
["4-HYDROXYBENZOATE-DECARBOXYLASE-RXN","4.1.1.61",null,null,"4-hydroxybenzoate","+","PROTON","<=>","CARBON-DIOXIDE","+","PHENOL"]
["URACIL-5-CARBOXYLATE-DECARBOXYLASE-RXN","4.1.1.66",null,null,"CPD-629","+","PROTON","<=>","CARBON-DIOXIDE","+","URACIL"]
["HYDROXYBENZOYLFORMATE-DECARBOXYLASE-RXN","4.1.1.7","(\"mdlC\")","(\"benzoylformate decarboxylase\" \"benzoylformate decarboxylase\")","CPD-142","+","PROTON","-->","4-HYDROXYBENZALDEHYDE","+","CARBON-DIOXIDE"]
["TARTRATE-DECARBOXYLASE-RXN","4.1.1.73",null,null,"TARTRATE","+","PROTON","<=>","D-glycerate","+","CARBON-DIOXIDE"]
["4.1.1.74-RXN","4.1.1.74","(\"ipdC\" \"ipdC\" \"PDC1\" \"PDC5\" \"PDC6\" \"ARO10\")","(\"2-oxo acid decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"indole-3-acetaldehyde oxidase / indolepyruvate decarboxylase\" \"indolepyruvate decarboxylase\" \"indolepyruvate decarboxylase\")","INDOLE_PYRUVATE","+","PROTON","-->","CARBON-DIOXIDE","+","INDOLE_ACETALDEHYDE"]
["R231-RXN","4.1.1.79","(\"comD\" \"comE\" \"comE\" \"comD\" \"comDE\")","(\"sulfopyruvate decarboxylase\" \"sulfopyruvate decarboxylase\" \"sulfopyruvate decarboxylase\")","CPD-380","+","PROTON","-->","SULFOACETALDEHYDE","+","CARBON-DIOXIDE"]
["4.1.1.82-RXN","4.1.1.82","(\"fom2\" \"ppd\" \"dhpF\")","(\"phosphonopyruvate decarboxylase\" \"phosphonopyruvate decarboxylase\" \"phosphonopyruvate decarboxylase\" \"phosphonopyruvate decarboxylase\")","CPD-235","+","PROTON","-->","CPD-551","+","CARBON-DIOXIDE"]
["RXN-9730","4.1.1.87","(\"mdcD\" \"mdcE\")","(\"malonate decarboxylase\")","a malonate decarboxylase (malonyl form)","+","PROTON","-->","a malonate decarboxylase (acetyl form)","+","CARBON-DIOXIDE"]
["RXN-9774","4.1.1.88","(\"mdcH\" \"mdcA\" \"mdcE\" \"mdcD\" \"mdcC\")","(\"biotin-independent malonate decarboxylase\")","MALONATE","+","PROTON","<=>","ACET","+","CARBON-DIOXIDE"]
["RXN-12341","4.1.1.92",null,"(\"indole-3-carboxylate decarboxylase\")","indole-3-carboxylate","+","PROTON","<->","INDOLE","+","CARBON-DIOXIDE"]
["4-HYDROXY-2-KETOPIMELATE-LYSIS-RXN","4.1.2.-","(\"hpaI\")","(\"4-hydroxy-2-ketopimelate aldolase\")","CPD-804","-->","SUCC-S-ALD","+","PYRUVATE"]
["MANDELONITRILE-LYASE-RXN","4.1.2.10","(\"MDL1\")","(\"mandelonitrile lyase\")","(<i>R</i>)-mandelonitrile","-->","HCN","+","BENZALDEHYDE"]
["HYDROXYMANDELONITRILE-LYASE-RXN","4.1.2.11","(\"HNL\")","(\"hydroxynitrile lyase\")","CPD-648","-->","4-HYDROXYBENZALDEHYDE","+","HCN"]
["FUCPALDOL-RXN","4.1.2.17","(\"MJ1418\" \"fucA\")","(\"L-fuculose-phosphate aldolase\" \"fuculose-1-phosphate aldolase\")","FUCULOSE-1P","<->","LACTALD","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["4.1.2.20-RXN","4.1.2.20",null,null,"2-KETO-3-DEOXY-D-GLUCARATE","<=>","PYRUVATE","+","TARTRONATE-S-ALD"]
["4.1.2.23-RXN","4.1.2.23",null,null,"KDO","<=>","D-arabinose","+","PYRUVATE"]
["RXN-10857","4.1.2.25","(\"At3g11750\")","(\"7,8-dihydroneopterin aldolase [multifunctional]\")","CPD-11770","<=>","GLYCOLALDEHYDE","+","AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE"]
["4.1.2.29-RXN","4.1.2.29",null,"(\"5-dehydro-2-deoxyphosphogluconate aldolase\")","CPD-645","-->","MALONATE-S-ALD","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["4.1.2.34-RXN","4.1.2.34",null,null,"CPD-241","+","WATER","<=>","CPD-1131","+","PYRUVATE"]
["TAGAALDOL-RXN","4.1.2.40","(\"lacD\" \"gatY\" \"gatZ\" \"kbaY\" \"kbaZ\")","(\"tagatose-1,6-bisphosphate aldolase 1\" \"tagatose-1,6-bisphosphate aldolase 2\" \"D-tagatose-1,6-diphosphate aldolase\")","TAGATOSE-1-6-DIPHOSPHATE","<->","DIHYDROXY-ACETONE-PHOSPHATE","+","GAP"]
["4.1.2.41-RXN","4.1.2.41","(\"HCHL\" \"ferB2\" \"ferB\")","(\"feruloyl-CoA hydratase/lyase\" \"feruloyl-CoA hydratase/lyase\" \"hydroxycinnamoyl-CoA hydratase lyase\")","CPD-11881","-->","ACETYL-COA","+","VANILLIN"]
["RXN-8615","4.1.2.45","(\"nahE\")","(\"<i>trans-o</i>-hydroxybenzylidenepyruvate hydratase-aldolase\")","CPDN-385","+","WATER","-->","SALICYLALDEHYDE","+","PYRUVATE"]
["LTAA-RXN","4.1.2.49","(\"ltaA\" \"GLY1\" \"ltaE\")","(\"low-specificity L-threonine aldolase\" \"low-specificity L-threonine aldolase\" \"L-<i>allo</i>-threonine aldolase\")","L-ALLO-THREONINE","<->","GLY","+","ACETALD"]
["PHOSPHOKETOLASE-RXN","4.1.2.9","(\"LEUM_1961\" \"xfp\" \"xfp\")","(\"xylulose-5-phosphate phosphoketolase / fructose-6-phosphate phosphoketolase\" \"D-xylulose 5-phosphate phosphoketolase / D-fructose 6-phosphate phosphoketolase\" \"phosphoketolase\")","Pi","+","XYLULOSE-5-PHOSPHATE","-->","GAP","+","ACETYL-P","+","WATER"]
["R215-RXN","4.1.3.-","(\"aksA\")","(\"(<i>R</i>)-homocitrate synthase\")","CPD-301","+","CO-A","+","PROTON","<--","CPD-291","+","ACETYL-COA","+","WATER"]
["RXN-11769","4.1.3.14",null,"(\"L-<i>erythro</i>-3-hydroxyaspartate aldolase\")","(3<i>R</i>)-3-hydroxy-L-aspartate","<--","GLY","+","GLYOX"]
["CITRAMALATE-LYASE-RXN","4.1.3.22",null,"(\"citramalate lyase, active form\")","S-CITRAMALATE","<->","PYRUVATE","+","ACET"]
["ACNEULY-RXN","4.1.3.3","(\"SSA_0078\" \"nanA\")","(\"N-acetylneuraminate lyase\" \"<i>N</i>-acetylneuraminate lyase\")","N-ACETYLNEURAMINATE","<->","<i>N</i>-acetyl-&beta;-D-mannosamine","+","PYRUVATE"]
["METHYLISOCITRATE-LYASE-RXN","4.1.3.30","(\"prpB\" \"prpB\" \"prpB\")","(\"2-methylisocitrate lyase\" \"2-methylcitrate lyase\" \"2-methylisocitrate lyase\")","CPD-618","<->","SUC","+","PYRUVATE"]
["NAPHTHOATE-SYN-RXN","4.1.3.36","(\"menB\" \"menB\" \"menB\" \"menB\")","(\"1,4-dihydroxy-2-naphthoyl-CoA synthase\" \"naphthoyl-CoA synthase\" \"naphthoyl-CoA synthase\" \"naphthoyl-CoA synthase\")","4-(2'-carboxyphenyl)-4-oxobutyryl-CoA","+","PROTON","-->","CPD-9925","+","WATER"]
["RXN-11768","4.1.3.41","(\"dhaa\")","(\"D 3-hydroxyaspartate aldolase\")","(3<i>R</i>)-3-hydroxy-D-aspartate","<=>","GLY","+","GLYOX"]
["TRYPTOPHAN-RXN","4.1.99.1","(\"tnaA\" \"tna1\" \"tnaA\")","(\"L-cysteine desulfhydrase / tryptophanase\" \"tryptophanase\" \"tryptophanase\" \"tryptophanase\")","TRP","+","WATER","<->","AMMONIA","+","INDOLE","+","PYRUVATE","+","PROTON"]
["DIOHBUTANONEPSYN-RXN","4.1.99.12","(\"ribB\" \"RIB3\" \"RIBBA\" \"ribB\")","(\"3,4-dihydroxy-2-butanone 4-phosphate synthase\" \"chloroplastic riboflavin biosynthesis protein ribBA\" \"3,4-dihydroxy-2-butanone 4-phosphate synthase\" \"3,4-dihydroxy-2-butanone 4-phosphate synthase\")","RIBULOSE-5P","-->","FORMATE","+","DIHYDROXY-BUTANONE-P","+","PROTON"]
["RXN-12237","4.1.99.16",null,null,"(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol","+","WATER","<=>","CPD-10158","+","ACETONE"]
["DEOXYRIBODIPYRIMIDINE-PHOTOLYASE-RXN","4.1.99.3","(\"phr\")","(\"deoxyribodipyrimidine photolyase (photoreactivation)\")","a DNA cyclobutadipyrimidine","<=>","a DNA pair of adjacent pyrimidines"]
["RXN-12567","4.2.1.-","(\"crt\")","(\"3-hydroxybutyryl-CoA dehydratase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"enoyl-CoA hydratase [multifunctional]\" \"enoyl-CoA hydratase\" \"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","(<i>S</i>)-3-hydroxyhexanoyl-CoA","-->","<i>trans</i>-hex-2-enoyl-CoA","+","WATER"]
["RXN-12566","4.2.1.-","(\"crt\")","(\"3-hydroxybutyryl-CoA dehydratase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"enoyl-CoA hydratase [multifunctional]\" \"enoyl-CoA hydratase\" \"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","S-3-HYDROXYBUTANOYL-COA","-->","CROTONYL-COA","+","WATER"]
["HYDROXYHEPTA-DIENEDIOATE-HYDROXY-RXN","4.2.1.-","(\"hpcG\")","(\"2-hydroxyhepta-2,4-dienedioate hydratase\")","CPD-787","+","WATER","-->","CPD-804"]
["RXN-11717","4.2.1.-","(\"salH\")","(\"dihydroxy-acid dehydratase\")","5-chloro-5-deoxy-D-ribonate","-->","5-chloro-4-hydroxy-2-oxopentanoate","+","WATER"]
["RXN-9553","4.2.1.-",null,"(\"3-hydroxyacyl-[acp] dehydrase\" \"3-hydroxy-acyl-[acyl-carrier-protein] dehydratase\" \"3-hydroxydecanoyl-[acp] dehydrase\")","a (R)-3-hydroxypetroselinoyl-[acp]","-->","a petrosel-2-enoyl-[acp]","+","WATER"]
["RXN-12708","4.2.1.-",null,null,"22-hydroxy-3-oxochol-4-en-24-oyl-CoA","<--","3-oxochol-4,22-dien-24-oyl-CoA","+","WATER"]
["RXN-12749","4.2.1.-",null,null,"3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]-3-hydroxypropanoyl-CoA","<--","(2<i>E</i>)-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]prop-2-enoyl-CoA","+","WATER"]
["CARBODEHYDRAT-RXN","4.2.1.1","(\"yadF\")","(\"carbonic anhydrase 2\")","H2CO3","<=>","CARBON-DIOXIDE","+","WATER"]
["RXN-10921","4.2.1.101",null,null,"FERULOYL-COA","+","WATER","<=>","CPD-11881"]
["4.2.1.103-RXN","4.2.1.103","(\"inhA\")","(\"isocyanide hydratase\")","N-CYCLOHEXYLFORMAMIDE","+","PROTON","<=>","CYCLOHEXYL-ISOCYANIDE","+","WATER"]
["BA7DEHYDRA-RXN","4.2.1.106","(\"baiE\")","(\"bile acid 7&alpha;-dehydratase\")","3-OXO-DELTA4-CHOLYL-COA","-->","3-OXO-DELTA46-CHOLYL-COA","+","WATER"]
["R145-RXN","4.2.1.109","(\"mtnB\")","(\"methylthioribulose-1-phosphate dehydratase\")","CPD-1063","<--","CPD-8999","+","WATER"]
["R141-RXN","4.2.1.112","(\"ahy\")","(\"acetylene hydratase\")","ACETYLENE","+","WATER","-->","ACETALD"]
["R213-RXN","4.2.1.114","(\"aksD\" \"aksE\")","(\"methanogen homoaconitase\")","CPD-153","+","WATER","-->","CPD-285"]
["R217-RXN","4.2.1.114","(\"aksD\" \"aksE\")","(\"methanogen homoaconitase\")","CPD-319","+","WATER","-->","CPD-336"]
["RXN-8979","4.2.1.117","(\"acnD\")","(\"2-methylcitrate dehydratase\")","CPD-622","-->","CPD-9421","+","WATER"]
["RXN-8890","4.2.1.120","(\"abfD\" \"Msed_1220\")","(\"4-hydroxybutyryl-CoA dehydratase\" \"vinylacetyl-CoA-&Delta;-isomerase / 4-hydroxybutyryl-CoA dehydratase\" \"4-hydroxybutyryl-CoA dehydratase\")","4-HYDROXY-BUTYRYL-COA","<->","CPD-226","+","WATER"]
["RXN-8496","4.2.1.121","(\"StDES\")","(\"9-divinyl ether synthase\")","(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate","-->","CPD-8679","+","WATER"]
["RXN0-4641","4.2.1.126","(\"murQ\")","(\"<i>N</i>-acetylmuramic acid 6-phosphate etherase\")","<i>N</i>-acetyl-&beta;-muramate 6-phosphate","+","WATER","<->","N-ACETYL-D-GLUCOSAMINE-6-P","+","D-LACTATE"]
["RXN-10665","4.2.1.131","(\"crtC\" \"crtC\")","(\"acyclic carotenoid 1,2-hydratase\" \"neurosporene dehydratase\")","1-hydroxyneurosporene","<--","<i>all-trans</i> neurosporene","+","WATER"]
["RXN-10704","4.2.1.17","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","CPD-11523","<--","CPD-11522","+","WATER"]
["TIGLYLCOA-HYDROXY-RXN","4.2.1.17","(\"ECHS1\" \"ech\")","(\"enoyl-CoA hydratase\" \"short chain enoyl-CoA hydratase\")","2-METHYL-3-HYDROXY-BUTYRYL-COA","<->","(<i>E</i>)-2-methylcrotonoyl-CoA","+","WATER"]
["RXN-7838","4.2.1.17","(\"MFP-a\")","(\"MFP a\" \"multifunctional protein MFP III\" \"multifunctional protein MFP II\" \"multifunctional protein MFP I\")","a (3<i>R</i>)-3-hydroxyacyl-CoA","<--","a <i>cis</i>-2-enoyl-CoA","+","WATER"]
["FUMHYDR-RXN","4.2.1.2","(\"HP1325\" \"fumC\" \"FH\" \"FUM2\" \"fumA\" \"fumB\" \"fumC\")","(\"fumarase C\" \"fumarase B\" \"fumarase A\" \"fumarase\" \"fumarase\" \"fumarate hydratase\" \"fumarase\" \"fumarate hydratase\" \"fumarase\" \"fumarase (fumC)\")","MAL","<->","FUM","+","WATER"]
["MALONATE-SEMIALDEHYDE-DEHYDRATASE-RXN","4.2.1.27",null,null,"MALONATE-S-ALD","<=>","CPD-661","+","WATER"]
["PROPANEDIOL-DEHYDRATASE-RXN","4.2.1.28",null,null,"PROPANE-1-2-DIOL","<=>","CPD-665","+","WATER"]
["LTARTDEHYDRA-RXN","4.2.1.32","(\"ttdA\" \"ttdB\")","(\"L-tartrate dehydratase\")","TARTRATE","<->","OXALACETIC_ACID","+","WATER"]
["HOMOACONITATE-HYDRATASE-RXN","4.2.1.36","(\"LYS4\" \"lysT\" \"lysU\")","(\"homoaconitase\" \"homoaconitase\")","HOMO-I-CIT","<--","HOMO-CIS-ACONITATE","+","WATER"]
["GALACTARDEHYDRA-RXN","4.2.1.42","(\"garD\")","(\"galactarate dehydratase\" \"D-galactarate dehydratase\")","D-GALACTARATE","-->","5-KETO-4-DEOXY-D-GLUCARATE","+","WATER"]
["4.2.1.43-RXN","4.2.1.43","(\"araD\")","(\"L-2-keto-3-deoxyarabonate dehydratase\")","CPD-1134","-->","CPD-654","+","WATER"]
["UROCANATE-HYDRATASE-RXN","4.2.1.49","(\"hutU\" \"hutU\")","(\"urocanase\" \"urocanase\")","4-IMIDAZOLONE-5-PROPIONATE","+","PROTON","<--","UROCANATE","+","WATER"]
["PREPHENATEDEHYDRAT-RXN","4.2.1.51","(\"pheA\" \"pheA\")","(\"chorismate mutase / prephenate dehydratase\" \"prephenate dehydratase\")","PREPHENATE","+","PROTON","<->","keto-phenylpyruvate","+","CARBON-DIOXIDE","+","WATER"]
["RXN-9986","4.2.1.54",null,null,"lactoyl-CoA","<=>","ACRYLYL-COA","+","WATER"]
["3-HYDROXBUTYRYL-COA-DEHYDRATASE-RXN","4.2.1.55",null,"(\"2-enoyl-CoA hydratase II\")","CPD-650","-->","CROTONYL-COA","+","WATER"]
["RXN-10656","4.2.1.59","(\"fabZ\")","(\"3-hydroxy-acyl-[acyl-carrier-protein] dehydratase\")","a 3-hydroxy <i>cis</i> &Delta;<sup>7</sup>-tetradecenoyl-[acp]","-->","a <i>trans</i>-&Delta;<sup>3</sup>-<i>cis</i>-&Delta;<sup>7</sup>-tetradecenoyl-[acp]","+","WATER"]
["RXN-9533","4.2.1.59","(\"FASN\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"3-hydroxyacyl-[acp] dehydrase\" \"3-hydroxy-acyl-[acyl-carrier-protein] dehydratase\" \"3-hydroxydecanoyl-[acp] dehydrase\")","a (<i>R</i>)-3-hydroxydodecanoyl-[acp]","-->","a <i>trans</i> dodec-2-enoyl-[acp]","+","WATER"]
["RXN-9545","4.2.1.59",null,"(\"3-hydroxyacyl-CoA dehydrase\")","CPD-10261","-->","CPD-10262","+","WATER"]
["GALACTONDEHYDRAT-RXN","4.2.1.6","(\"dgoD\")","(\"D-galactonate dehydratase\" \"D-galactonate dehydratase\")","D-GALACTONATE","-->","2-DEHYDRO-3-DEOXY-D-GALACTONATE","+","WATER"]
["CYANIDE-HYDRATASE-RXN","4.2.1.66",null,null,"FORMAMIDE","<=>","HCN","+","WATER"]
["CYANAMIDE-HYDRATASE-RXN","4.2.1.69",null,null,"UREA","<=>","CPD-657","+","WATER"]
["UROGENIIISYN-RXN","4.2.1.75","(\"AT2G26540\" \"hemD\")","(\"uroporphyrinogen III synthase\" \"uroporphyrinogen III synthase\" \"uroporphyrinogen III cosynthetase\" \"uroporphyrinogen III synthase\")","HYDROXYMETHYLBILANE","<->","UROPORPHYRINOGEN-III","+","WATER"]
["UDP-GLUCOSE-46-DEHYDRATASE-RXN","4.2.1.76","(\"RHM1\")","(\"UDP-glucose 4,6-dehydratase\")","UDP-GLUCOSE","-->","CPD-663","+","WATER"]
["2-OXOPENT-4-ENOATE-HYDRATASE-RXN","4.2.1.80","(\"xylJ\" \"cmtF\" \"todG\" \"cnbE\" \"mhpD\")","(\"2-hydroxypentadienoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\")","2-oxopent-4-enoate","+","WATER","<->","4-hydroxy-2-oxopentanoate"]
["RXN-7567","4.2.1.84","(\"NIT1\" \"NIT2\" \"NIT3\")","(\"indole-3-acetonitrile nitrile hydratase / indole-3-acetonitrile nitrilase\" \"indole-3-acetonitrile nitrile hydratase / indole-3-acetonitrile nitrilase\" \"indole-3-acetonitrile nitrile hydratase / indole-3-acetonitrile nitrilase\" \"nitrile hydratase\")","INDOLEYL-CPD","+","WATER","-->","CPD-237"]
["SYNEPHRINE-DEHYDRATASE-RXN","4.2.1.88",null,null,"(<i>R</i>)-synephrine","<=>","HYDRPHENYLAC-CPD","+","METHYLAMINE"]
["CARNDEHYDRA-RXN","4.2.1.89",null,null,"CARNITINE","<=>","CROTONO-BETAINE","+","WATER"]
["HYDROPEROXIDE-DEHYDRATASE-RXN","4.2.1.92",null,null,"CPD-59","+",2,"PROTON","<=>","EPOXYOCTA-CPD","+","WATER"]
["KIEVITONE-HYDRATASE-RXN","4.2.1.95",null,null,"CPD-34","<=>","KIEVITONE-CPD","+","WATER","+","PROTON"]
["RXN-11459","4.2.2.-","(\"ogl\")","(\"oligogalacturonate lyase\")","CPD-12435","<=>","D-GALACTURONATE","+","CPD-37"]
["RXN-11460","4.2.2.-","(\"pelW\")","(\"exopolygalacturonate lyase W\")","CPD-10309","<=>","D-GALACTURONATE","+","CPD-11241"]
["4.2.2.12-RXN","4.2.2.12",null,null,"xanthan","<=>","oligosaccharide with 4-deoxy-&alpha;-L-threo-hex-4-enuronosyl end","+","pyruvylate mannose"]
["4.2.2.17-RXN","4.2.2.17",null,null,"[(2->1)-&beta;-D-fructosyl]<sub>(n)</sub>","<=>","[(2->1)-&beta;-D-fructosyl]<sub>(n-1)</sub>","+","ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO"]
["RXN-11616","4.2.2.20","(\"ChABCI\")","(\"chondroitin ABC endo-lyase\")","chondroitin sulfate C","-->","4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-SULFATE"]
["RXN-11617","4.2.2.20","(\"ChABCI\")","(\"chondroitin ABC endo-lyase\")","dermatan sulfate","-->","n ","4-deoxy-&beta;-D-gluc-4-enuronosyl-(1,3)-<i>N</i>-acetyl-D-galactosamine 4-sulfate"]
["RXN-12173","4.2.2.23","(\"yesW\" \"rhgB\")","(\"rhamnogalacturonan endolyase\" \"rhamnogalacturonan endolyase\")","a rhamnogalacturonan type I","+","WATER","-->","[rhamnogalacturonan I oligosaccharide]-&alpha;-L-rhamnose","+","4-deoxy-4,5-unsaturated D-galactopyranosyluronate-[rhamnogalacturonan I oligosaccharide]"]
["4.2.2.3-RXN","4.2.2.3","(\"Aly30\" \"Aly\")","(\"alginate lyase\" \"alginate lyase\")","polysaccharides containing &beta;-D-mannuronate residues","<=>","oligosaccharides with 4-deoxy-&alpha;-L-erythro-hex-4-enopyranuronosyl end","+","WATER"]
["4.2.2.9-RXN","4.2.2.9","(\"pelW\")","(\"exopolygalacturonate lyase W\")","a pectate","<=>","a pectate","+","CPD-11241"]
["RXN-8415","4.2.3.-","(\"AT5G23960\" \"f-&delta;sel1\" \"zss1\" \"OsTPS3\" \"CAHS\")","(\"caryophyllene synthase / &alpha;-humulene synthase\" \"(E)-beta-caryophyllene/beta-elemene synthase\" \"alpha-humulene synthase\" \"&delta;-selinene synthase\" \"&beta;-elemene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8233","+","PPI"]
["RXN-8421","4.2.3.-","(\"AT5G44630\")","(\"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8238","+","PPI"]
["RXN-8587","4.2.3.-","(\"f-&delta;sel1\" \"SES\")","(\"selinene synthase\" \"&delta;-selinene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8786","+","PPI"]
["RXN-8542","4.2.3.-","(\"f-&gamma;hum\" \"f-&delta;sel1\")","(\"&delta;-selinene synthase\" \"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8731","+","PPI"]
["RXN-8554","4.2.3.-","(\"f-&gamma;hum\" \"f-&delta;sel1\")","(\"&delta;-selinene synthase\" \"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8747","+","PPI"]
["RXN-8543","4.2.3.-","(\"f-&gamma;hum\")","(\"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8732","+","PPI"]
["RXN-8548","4.2.3.-","(\"f-&gamma;hum\")","(\"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8739","+","PPI"]
["RXN-12117","4.2.3.-","(\"TEAS\")","(\"5-<i>epi</i>-aristolochene synthase\")","(2<i>Z</i>,6<i>E</i>)-farnesyl diphosphate","<=>","(+)-2-<i>epi</i>-prezizaene","+","PPI"]
["RXN-8618","4.2.3.-","(\"TPS1\" \"GES\" \"GES\" \"PcTps-C\" \"PfTps-PL\")","(\"P-geraniol synthase\" \"C-geraniol synthase\" \"geraniol synthase\" \"geraniol synthase\" \"geraniol synthase [multifunctional]\")","GERANYL-PP","+","WATER","-->","GERANIOL","+","PPI"]
["RXN-8547","4.2.3.-","(\"TPS-Car\" \"f-&delta;sel1\")","(\"&delta;-selinene synthase\" \"3-carene synthase\")","GERANYL-PP","<=>","CPD-8736","+","PPI"]
["RXN-5105","4.2.3.-","(\"TPS-Cin\")","(\"1,8-cineole synthase\")","GERANYL-PP","<=>","CPD-4894","+","PPI"]
["RXN-8570","4.2.3.-","(\"TPS-Lin\")","(\"linalool synthase\")","GERANYL-PP","+","WATER","<=>","CPD-8997","+","PPI"]
["RXN-8558","4.2.3.-","(\"TPS-Lon\" \"f-&gamma;hum\")","(\"&gamma;-humulene synthase\" \"longifolene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8751","+","PPI"]
["RXN-8564","4.2.3.-","(\"TPS-Pin\")","(\"pinene synthase\")","GERANYL-PP","<=>","CPD-8755","+","PPI"]
["RXN-8586","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8777","+","PPI"]
["RXN-8597","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8796","+","PPI"]
["RXN-8599","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8798","+","PPI"]
["RXN-8610","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8807","+","PPI","+",4,"PROTON"]
["RXN-12836","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","bicyclogermacrene","+","PPI"]
["RXN-12834","4.2.3.-",null,null,"CPD-8719","<=>","<i>syn</i>-labda-8(17),12<i>E</i>,14-triene","+","PPI"]
["RXN-12593","4.2.3.-",null,null,"ENT-COPALYL-DIPHOSPHATE","-->","PPI","+","<i>ent</i>-isokaurene"]
["4.2.3.10-RXN","4.2.3.10","(\"FES\")","(\"(-)-endo-fenchol cyclase\" \"fenchol synthase\" \"(-)-endo-fenchol cyclase\")","GERANYL-PP","+","WATER","-->","(-)-<i>endo</i>-fenchol","+","PPI"]
["RXN-5107","4.2.3.14","(\"TPS-Cin\" \"g-&beta;phe\" \"g-teo\" \"g-pin2\" \"TPS-Lim\" \"TPS-Pin\" \"g-pin1\" \"g-lim1\")","(\"(4<i>S</i>)-limonene synthase\" \"pinene synthase\" \"pinene synthase\" \"(4<i>S</i>)-limonene synthase\" \"(4<i>S</i>)-limonene synthase\" \"terpinolene synthase\" \"&beta;-phellandrene synthase\" \"1,8-cineole synthase\")","GERANYL-PP","-->","CPD-4891","+","PPI"]
["RXN-5110","4.2.3.15","(\"TPS-Cin\" \"TPS10\" \"f-&delta;sel1\" \"f-&gamma;hum\" \"TPS-Lim\" \"TPS-Lin\" \"TPS-Myr\" \"TPS-Pin\" \"TPS-Car\" \"g-myr\" \"MTS2\")","(\"ß-phellandrene/ß-myrcene/sabinene synthase\" \"myrcene synthase\" \"3-carene synthase\" \"pinene synthase\" \"myrcene synthase\" \"linalool synthase\" \"(4<i>S</i>)-limonene synthase\" \"&gamma;-humulene synthase\" \"&delta;-selinene synthase\" \"myrcene synthase\" \"1,8-cineole synthase\")","GERANYL-PP","-->","CPD-4888","+","PPI"]
["4.2.3.18-RXN","4.2.3.18","(\"TPS-LAS\" \"TPS-LAS\" \"gg-agi\")","(\"abietadiene synthase\" \"levopimaradiene/abietadiene synthase\" \"levopimaradiene/abietadiene synthase\")","CPD-4750","-->","PPI","+","abieta-7,13-diene"]
["RXN-8648","4.2.3.22","(\"cyc2\")","(\"geosmin synthase / octalin synthase / germacradienol synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","+","WATER","-->","(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol","+","PPI"]
["4.2.3.27-RXN","4.2.3.27","(\"IspS\")","(\"isoprene synthase\")","CPD-4211","-->","CPD-9436","+","PPI"]
["RXN-9299","4.2.3.31","(\"ORF3\")","(\"<i>ent</i>-pimara-9(11),15-diene synthase\")","ENT-COPALYL-DIPHOSPHATE","<=>","CPD-9919","+","PPI"]
["4.2.3.32-RXN","4.2.3.32",null,null,"ENT-COPALYL-DIPHOSPHATE","<=>","CPD-9921","+","PPI"]
["RXN-9349","4.2.3.37","(\"SCO5222\")","(\"epi-isozizaene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-9959","+","PPI"]
["RXN-10630","4.2.3.41",null,"(\"elisabethatriene synthase\")","GERANYLGERANYL-PP","<=>","CPD-11424","+","PPI"]
["RXN-10632","4.2.3.43","(\"PaDC4:GGS\")","(\"fusicocca-2,10(14)-diene synthase\")","GERANYLGERANYL-PP","-->","CPD-11427","+","PPI"]
["RXN-8574","4.2.3.46","(\"TPS-Far\" \"eafar\" \"AFS1\" \"afs\" \"TPS02\" \"TPS03\")","(\"<i>(E,E)</i>-&alpha;-farnesene synthase / (<i>E</i>)-&beta;-ocimene synthase\" \"<i>(E,E)</i>-&alpha;-farnesene synthase / <i>(E)</i>-&beta;-ocimene synthase\" \"(E,E)-&alpha;-farnesene synthase\" \"(E,E)-&alpha;-farnesene synthase\" \"&alpha;-farnesene synthase\" \"(<i>E</i>,<i>E</i>)-&alpha;-farnesene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8764","+","PPI"]
["RXN-10567","4.2.3.50","(\"SBS\")","(\"santalene and bergamontene synthase\")","(2Z,6Z)-farnesyl diphosphate","-->","(+)-&alpha;-santalene","+","PPI"]
["RXN-8429","4.2.3.55","(\"AT5G44630\" \"f-&gamma;hum\" \"f-&delta;sel1\" \"TPS10\" \"TPS6\" \"SSy\" \"SSy\")","(\"santalene synthase\" \"santalene synthase\" \"(<i>S</i>)-&beta;-macrocarpene synthase\" \"sesquiterpene synthase\" \"&delta;-selinene synthase\" \"&gamma;-humulene synthase\" \"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","(<i>S</i>)-&beta;-bisabolene","+","PPI"]
["TRICHODIENE-SYNTHASE-RXN","4.2.3.6","(\"TRI5\")","(\"trichodiene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","TRICHODIENE-CPD","+","PPI"]
["RXN-8561","4.2.3.60","(\"f-&delta;sel1\" \"germacrene C synthase\")","(\"germacrene C synthase\" \"&delta;-selinene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8745","+","PPI"]
["RXN-8425","4.2.3.65","(\"AT5G44630\" \"TPS10\")","(\"sesquiterpene synthase\" \"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8242","+","PPI"]
["RXN-8417","4.2.3.69","(\"AT5G44630\")","(\"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8235","+","PPI"]
["RXN-10600","4.2.3.70","(\"PatTps177\")","(\"patchoulol synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","+","WATER","-->","PPI","+","(-)-patchoulol"]
["RXN-8608","4.2.3.73","(\"Val\" \"Tps1\" \"Valcs\")","(\"(+)-valencene synthase\" \"valencene synthase\" \"(+)-valencene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","(+)-valencene","+","PPI"]
["RXN-8424","4.2.3.78","(\"AT5G44630\")","(\"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8241","+","PPI"]
["RXN-12493","4.2.3.82","(\"SSy\" \"SSy\" \"SSy\")","(\"santalene synthase\" \"santalene synthase\" \"santalene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","(+)-&alpha;-santalene","+","PPI"]
["RXN-8556","4.2.3.87","(\"f-&delta;sel1\")","(\"&delta;-selinene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8749","+","PPI"]
["RXN-12823","4.2.3.88",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","viridiflorene","+","PPI"]
["RXN-8588","4.2.3.92",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8787","+","PPI"]
["RXN-9310","4.2.99.20","(\"menH\")","(\"(1R,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase\")","CPD-9924","-->","CPD-9923","+","PYRUVATE"]
["ORNITHINE-CYCLODEAMINASE-RXN","4.3.1.12","(\"arcB\")","(\"ornithine cyclodeaminase\" \"ornithine cyclodeaminase\")","L-ORNITHINE","-->","PRO","+","AMMONIUM"]
["4.3.1.14-RXN","4.3.1.14","(\"kal\")","(\"3-aminobutyryl-CoA deaminase\" \"L-3-aminobutyryl coenzyme A deaminase\")","CPD-672","<->","AMMONIA","+","CROTONYL-COA","+","PROTON"]
["4.3.1.17-RXN","4.3.1.17","(\"sdaA\" \"tdcB\" \"tdcG\" \"sdaB\" \"sdaA\")","(\"L-serine deaminase I\" \"L-serine deaminase II\" \"L-serine deaminase III\" \"catabolic threonine dehydratase\" \"L-serine ammonia-lyase\" \"L-serine dehydratase\")","SER","-->","PYRUVATE","+","AMMONIA","+","PROTON"]
["4.3.1.22-RXN","4.3.1.22",null,"(\"3,4-dihydroxyphenylalanine reductive deaminase\")","L-DIHYDROXY-PHENYLALANINE","+",2,"NADH","<=>","2-3-DIHYDROXYPHENYL-PROPIONATE","+",2,"NAD","+","AMMONIA","+","PROTON"]
["RXN-10844","4.3.1.26","(\"rebD\")","(\"chromopyrrolic acid synthase\")",2,"CPD-11753","-->","CPD-11754","+","AMMONIA","+",4,"PROTON"]
["RXN-11767","4.3.1.27","(\"dthadh\")","(\"D-<i>threo</i>-3-hydroxyaspartate ammonia-lyase\")","(3<i>R</i>)-3-hydroxy-D-aspartate","<=>","OXALACETIC_ACID","+","AMMONIA","+","PROTON"]
["4.3.1.21-RXN","4.3.1.9",null,null,"GLUCOSAMINATE","<=>","AMMONIA","+","2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","PROTON"]
["RXN-22","4.3.2.1",null,"(\"argininosuccinate lyase\")","CANAVANINOSUCCINATE","-->","CANAVANINE","+","FUM"]
["PEPTIDYLAMIDOGLYCOLATE-LYASE-RXN","4.3.2.5",null,null,"CPD-39","<=>","PEPTIDAMIDE-CPD","+","GLYOX","+","PROTON"]
["3-KETOVALIDOXYLAMINE-C-N-LYASE-RXN","4.3.3.1",null,null,"4-NITROPHENYL-3-KETOVALIDAMINE","<=>","4-NITROANILINE","+","HYDROXYMETHYL-ETCETERA-DIHYDROXYCYCLOHEX","+","PROTON"]
["4.3.3.4-RXN","4.3.3.4",null,null,"DOPAMINE","+","SECOLOGANIN-CPD","<=>","DEACETYLIPECOSIDE","+","WATER"]
["RXN-9777","4.3.99.2","(\"madB\")","(\"carboxybiotin decarboxylase\")","a carboxylated biotinylated MadF protein","+","n ","Na+<sub>[in]</sub>","+","PROTON","-->","CARBON-DIOXIDE","+","a biotinylated MadF protein","+","n ","Na+<sub>[extracellular space]</sub>"]
["RXN-8052","4.4.1.-",null,null,"CPD-7546","+","WATER","<=>","3-METHYLTHIOPROPYLHYDROXAMIC-ACID","+","PYRUVATE","+","AMMONIA","+","PROTON"]
["RXN-8071","4.4.1.-",null,null,"CPD-7547","+","WATER","<=>","CPD-1861","+","PYRUVATE","+","AMMONIA","+",2,"PROTON"]
["RXNQT-4323","4.4.1.-",null,null,"CPDQT-410","+","WATER","<=>","CPDQT-415","+","PYRUVATE","+","AMMONIA","+","PROTON"]
["HOMOSERDEAM-RXN","4.4.1.1",null,null,"HOMO-SER","<=>","AMMONIA","+","2-OXOBUTANOATE","+","PROTON"]
["DCYSDESULF-RXN","4.4.1.15","(\"dcyD\")","(\"D-cysteine desulfhydrase, PLP-dependent / 3-chloro-D-alanine dehydrochlorinase\")","D-CYSTEINE","+","WATER","<->","AMMONIA","+","PYRUVATE","+","HS","+","PROTON"]
["HOLOCYTOCHROME-C-SYNTHASE-RXN","4.4.1.17",null,null,"a cytochrome <i>c</i>","<=>","PROTOHEME","+","an apocytochrome <i>c</i>"]
["LEUKOTRIENE-C4-SYNTHASE-RXN","4.4.1.20","(\"LTC4S\")","(\"leukotriene C4 synthase\")","LEUKOTRIENE-C4","<--","leukotriene A<sub>4</sub>","+","GLUTATHIONE"]
["RXN-11691","4.4.1.24","(\"suyB\" \"suyA\" \"suyA\" \"suyB\")","(\"3-sulfolactate sulfo-lyase\" \"<i>R</i>-sulfolactate sulfo-lyase\")","CPD-367","-->","PYRUVATE","+","HSO3"]
["RXN-8916","4.4.1.4","(\"alliinase\" \"cysteine sulfoxide lyase\")","(\"cysteine sulfoxide lyase\" \"S-alk(en)-L-cysteine sulfoxide lyase\")","CPD-9280","+","WATER","-->","CPD-9311","+","PYRUVATE","+","AMMONIA","+","PROTON"]
["ALLIIN-LYASE-RXN","4.4.1.4",null,null,"an <i>S</i>-alkyl-L-cysteine S-oxide","<=>","an <i>S</i>-alkylsulfenate","+","2-AMINOACRYLATE"]
["RXN-12729","4.4.1.8",null,"(\"L-cystathione &beta;-lyase / &beta; L-selenocystathionase\")","L-selenocystathionine","+","WATER","-->","AMMONIA","+","PYRUVATE","+","SELENOHOMOCYSTEINE","+",2,"PROTON"]
["DDT-DEHYDROCHLORINASE-RXN","4.5.1.1",null,null,"CPD-43","<=>","DICHLOROBIS-CPD","+","CL-","+","PROTON"]
["S-CARBOXYMETHYLCYSTEINE-SYNTHASE-RXN","4.5.1.5",null,null,"CHLORALAN-CPD","+","THIOGLYCOLATE","<=>","CPD-44","+","CL-","+","PROTON"]
["ADENYLATECYC-RXN","4.6.1.1","(\"cyaA\")","(\"adenylate cyclase\")","ATP","-->","CAMP","+","PPI"]
["GUANYLCYC-RXN","4.6.1.2",null,"(\"guanylate cyclase\")","GTP","<->","CGMP","+","PPI"]
["ALKYLMERCURY-LYASE-RXN","4.99.1.2",null,null,"RHg+","+","PROTON","<=>","an alkane","+","HG+2"]
["RXN-1403","4.99.1.6","(\"CYP71A13\")","(\"indole-3-acetaldoxime dehydratase\" \"indole-3-acetaldoxime dehydratase\")","(<i>Z</i>)-indol-3-ylacetaldoxime","-->","INDOLEYL-CPD","+","WATER"]
["4.99.1.7-RXN","4.99.1.7","(\"oxdA\")","(\"phenylacetaldoxime dehydratase\")","(<i>Z</i>)-phenylacetaldehyde oxime","<=>","PHENYLACETONITRILE","+","WATER"]
["CARNRACE-RXN","5.-.-.-",null,null,"D-CARNITINE","<=>","CARNITINE"]
["AMINO-ACID-RACEMASE-RXN","5.1.1.10",null,null,"an L-amino acid","<=>","a D-amino acid"]
["5.1.1.15-RXN","5.1.1.15",null,null,"L-2-AMINO-HEXANO-6-LACTAM","<=>","D-2-AMINO-HEXANO-6-LACTAM"]
["5.1.1.16-RXN","5.1.1.16",null,null,"a [protein]-L-serine","<=>","a protein D-serine"]
["PROLINE-RACEMASE-RXN","5.1.1.4","(\"prdF\")","(\"proline racemase\")","PRO","<->","D-PROLINE"]
["4-HYDROXYPROLINE-EPIMERASE-RXN","5.1.1.8","(\"PA1268\")","(\"4-hydroxyproline epimerase\" \"hydroxyproline 2-epimerase\")","<i>trans</i>-4-hydroxy-L-proline","-->","CIS-4-HYDROXY-D-PROLINE"]
["MANDELATE-RACEMASE-RXN","5.1.2.2","(\"mdlA\")","(\"mandelate racemase\")","CPD-122","<--","CPD-121"]
["OHBUTYRYL-COA-EPIM-RXN","5.1.2.3","(\"MFP-a\" \"fadB\" \"fadJ\")","(\"FadJ component of anaerobic fatty acid oxidation complex\" \"fatty acid oxidation complex, &alpha; component\" \"MFP a\" \"multifunctional protein MFP III\" \"multifunctional protein MFP II\" \"multifunctional protein MFP I\")","a (3<i>R</i>)-3-hydroxyacyl-CoA","<->","a (3<i>S</i>)-3-hydroxyacyl-CoA"]
["RXN0-304","5.1.3.-","(\"alsE\")","(\"allulose-6-phosphate 3-epimerase\")","D-ALLULOSE-6-PHOSPHATE","-->","FRUCTOSE-6P"]
["RXN-12928","5.1.3.-","(\"oleL\")","(\"dTDP-4-oxo-2,6-dideoxy-D-glucose 3,5-epimerase\")","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","-->","dTDP-4-dehydro-2,6-dideoxy-&beta;-L-galactose"]
["CELLOBIOSE-EPIMERASE-RXN","5.1.3.11",null,null,"CELLOBIOSE","<=>","CPD-221"]
["UDP-GLUCURONATE-5-EPIMERASE-RXN","5.1.3.12",null,null,"UDP-GLUCURONATE","<=>","CPD-223"]
["UDP-GLUCOSAMINE-EPIMERASE-RXN","5.1.3.16",null,null,"UDP-D-GLUCOSAMINE","<=>","UDP-D-GALACTOSAMINE"]
["UDPGLUCEPIM-RXN","5.1.3.2","(\"galE\" \"galE\" \"UGE1\" \"galE\" \"GALE\" \"galE1\" \"galE\")","(\"UDP-glucose 4-epimerase\" \"UDP-glucose 4-epimerase\" \"UDP-galactose 4-epimerase\" \"UDP-glucose 4-epimerase\" \"UDP-glucose 4-epimerase\" \"UDP-galactose 4-epimerase\" \"UDP-glucose-4-epimerase\" \"UDP-glucose 4-epimerase\")","UDP-GLUCOSE","<->","UDP-GALACTOSE"]
["RXN0-5329","5.1.3.24","(\"nanM\")","(\"<i>N</i>-acetylneuraminate mutarotase\")","<i>N</i>-acetyl-&alpha;-neuraminate","<->","<i>N</i>-acetyl-&beta;-neuraminate"]
["ALDOSE-1-EPIMERASE-RXN","5.1.3.3","(\"GALM\")","(\"aldose 1-epimerase\")","ALPHA-GLUCOSE","-->","GLC"]
["UDP-N-ACETYLGLUCOSAMINE-4-EPIMERASE-RXN","5.1.3.7","(\"galE\" \"wbpP\" \"wbgU\" \"GALE\" \"UAE\")","(\"UDP-<i>N</i>-acetylglucosamine 4'-epimerase\" \"UDP-galactose 4-epimerase\" \"UDP-<i>N</i>-acetylglucosamine C4-epimerase\" \"UDP-<i>N</i>-acetylglucosamine C4-epimerase\" \"UDP-glucose 4-epimerase\")","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<->","UDP-N-ACETYL-GALACTOSAMINE"]
["METHYLMALONYL-COA-EPIM-RXN","5.1.99.1","(\"GI:18042134\" \"Msed_0639\")","(\"methylmalonyl-CoA epimerase\" \"methylmalonyl-CoA epimerase\" \"methylmalonyl CoA epimerase\" \"DL-methylmalonyl-CoA racemase\")","METHYL-MALONYL-COA","<->","D-METHYL-MALONYL-COA"]
["5.1.99.4-RXN","5.1.99.4",null,null,"a (2<i>S</i>)-2-methylacyl-CoA","<=>","a (2<i>R</i>)-2-methylacyl-CoA"]
["RXN-9781","5.1.99.5","(\"hyuE\")","(\"hydantoin racemase\")","a D-5-monosubstituted hydantoin","<=>","an L-5-monosubstituted hydantoin"]
["MALEATE-ISOMERASE-RXN","5.2.1.1","(\"maiA\" \"nicE\")","(\"maleate <i>cis-trans</i> isomerase\" \"maleate <i>cis-trans</i> isomerase\")","MALEATE","-->","FUM"]
["MALEYLPYRUVATE-ISOMERASE-RXN","5.2.1.4","(\"nagL\" \"Cgl3021\")","(\"mycothiol-dependent maleylpyruvate isomerase\" \"glutathion-dependent maleylpyruvate isomerase\" \"maleylpyruvate <i>cis-trans</i> isomerase\")","CPD-1070","-->","CPD-277"]
["FARNESOL-2-ISOMERASE-RXN","5.2.1.9",null,null,"(<i>2E,6E</i>)-farnesol","<=>","2-CIS6-TRANS-FARNESOL"]
["RXN-8334","5.3.-.-",null,null,"CPD-8095","+","PROTON","-->","CPD-8096"]
["GALACTUROISOM-RXN","5.3.1.12","(\"uxaC\")","(\"D-glucuronate isomerase / D-galacturonate isomerase\")","D-GALACTURONATE","<->","D-TAGATURONATE"]
["PRIBFAICARPISOM-RXN","5.3.1.16","(\"hisA\" \"HISN3\" \"hisA\")","(\"N-(5'-phospho-L-ribosyl-formimino)-5-amino-1-(5'-phosphoribosyl)-4-imidazolecarboxamide isomerase\" \"phosphoribosyl-formimino-5-aminoimidazole-4-carboxamide ribonucleotide isomerase\" \"<I>N</I><SUP>1</SUP>-((5'-phosphoribosyl)-formimino)-5-iminoimidazole-4-carboxyamide ribonucleotide isomerase\")","1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide","-->","PHOSPHORIBULOSYL-FORMIMINO-AICAR-P"]
["5.3.1.23-RXN","5.3.1.23","(\"mtnA\")","(\"5-methylthioribose-1-phosphate isomerase\")","<i>S</i>-methyl-5-thio-&alpha;-D-ribose 1-phosphate","-->","CPD-1063"]
["PRAISOM-RXN","5.3.1.24","(\"trpF\" \"trpC\")","(\"indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase\" \"phosphoribosylanthranilate isomerase\")","N-5-PHOSPHORIBOSYL-ANTHRANILATE","-->","CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P"]
["DARABISOM-RXN","5.3.1.3","(\"fucI\" \"fucI\")","(\"L-fucose isomerase\" \"D-arabinose isomerase\")","D-arabinose","<->","D-RIBULOSE"]
["MANNOSE-ISOMERASE-RXN","5.3.1.7","(\"yihS\")","(\"mannose isomerase\")","MANNOSE","<->","D-fructose"]
["R82-RXN","5.3.2.-","(\"masA\" \"mtnW\")","(\"2,3-diketo-5-methylthiopentyl-1-phosphate enolase\" \"acireductone synthase [multifunctional]\")","CPD-8999","-->","2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate","+","PROTON"]
["RXN-8529","5.3.2.-","(\"xylH\" \"praC\")","(\"4-oxalocrotonate tautomerase\" \"4-oxalocrotonate tautomerase\")","(2Z,4E)-5-hydroxyhexa-2,4-dienedioate","<->","(2<i>Z</i>)-5-oxohex-2-enedioate"]
["RXN-12840","5.3.2.4",null,null,"dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose","<=>","dTDP-3-dehydro-6-deoxy-&alpha;-D-glucopyranose"]
["RXN1K-87","5.3.3.-",null,null,"CPD-787","<=>","CPD-786"]
["RXN66-351","5.3.3.1","(\"HSD3B2\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","pregn-5-ene-3,20-dione-17-ol","<=>","17-ALPHA-HYDROXYPROGESTERONE"]
["RXN-709","5.3.3.1",null,"(\"&Delta;<sup>5</sup>-&Delta;<sup>4</sup>-isomerase\")","CPD-707","-->","CPD-708"]
["5.3.3.13-RXN","5.3.3.13",null,null,"5Z8Z11Z14Z17Z-EICOSAPENTAENOATE","<=>","5Z7E9E14Z17Z-EICOSAPENTAENOATE"]
["RXN0-6510","5.3.3.18","(\"paaG\")","(\"1,2-epoxyphenylacetyl-CoA isomerase\")","2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA","<->","2-oxepin-2(3H)-ylideneacetyl-CoA"]
["RXN-10082","5.3.3.4","(\"mmlJ\")","(\"methylmuconolactone isomerase\")","CPD-10824","-->","CPD-10825"]
["RXN66-25","5.3.3.5","(\"EBP\")","(\"3-&beta;-hydroxysteroid-&Delta;<sup>8</sup>-&Delta;<sup>7</sup>-isomerase\")","CPD-4186","<--","CPD-8621"]
["ACONITATE-DELTA-ISOMERASE-RXN","5.3.3.7",null,null,"CPD-225","<=>","CIS-ACONITATE"]
["PROSTAGLANDIN-A1-DELTA-ISOMERASE-RXN","5.3.3.9",null,null,"CPD-1911","<=>","CPD-1912"]
["PROSTAGLANDIN-E-SYNTHASE-RXN","5.3.99.3",null,null,"prostaglandin-H<sub>2</sub>","<=>","prostaglandin E<sub>2</sub>"]
["PROSTAGLANDIN-I-SYNTHASE-RXN","5.3.99.4",null,null,"prostaglandin-H<sub>2</sub>","<=>","prostaglandin I<sub>2</sub>"]
["RXN-7946","5.3.99.8","(\"CCS\")","(\"capsanthin-capsorubin synthase\")","CPD1F-133","-->","CAPSORUBIN"]
["5.4.2.10-RXN","5.4.2.10","(\"pgmL\" \"glmM\")","(\"phosphoglucosamine mutase\" \"phosphoglucosamine mutase\")","GLUCOSAMINE-1P","<->","D-GLUCOSAMINE-6-P"]
["5.4.2.5-RXN","5.4.2.5",null,null,"GLC-1-P","-->","ALPHA-GLC-6-P"]
["BETA-PHOSPHOGLUCOMUTASE-RXN","5.4.2.6","(\"pgmB\" \"ycjU\")","(\"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\")","CPD-448","<->","GLC-6-P"]
["RXN0-5192","5.4.3.-","(\"yjeK\")","(\"lysine 2,3-aminomutase\")","LYS","<=>","CPD0-1032"]
["TYROSINE-23-AMINOMUTASE-RXN","5.4.3.6",null,null,"TYR","<=>","CPD-232"]
["RXNQT-4164","5.4.4.-","(\"At4G13430\" \"AT2G43100\")","(\"isopropylmalate isomerase, small subunit\" \"isopropylmalate isomerase, large subunit\")","CPDQT-31","-->","CPDQT-36"]
["RXNQT-4167","5.4.4.-","(\"At4G13430\" \"AT2G43100\")","(\"isopropylmalate isomerase, small subunit\" \"isopropylmalate isomerase, large subunit\")","CPDQT-32","-->","CPDQT-37"]
["5.4.4.3-RXN","5.4.4.3","(\"Reut_A2057\")","(\"3-(hydroxyamino)phenol mutase\")","3-HYDROXYAMINOPHENOL","<=>","AMINOHYDROQUINONE"]
["RXN-12501","5.4.99.-","(\"pus10\")","(\"tRNA pseudouridine<sup>54/55</sup> synthase\")","a tRNA uridine<sup>54</sup>","<=>","a tRNA pseudouridine<sup>54</sup>"]
["ISOMALTULOSE-SYNTHASE-RXN","5.4.99.11",null,null,"SUCROSE","<=>","CPD-230"]
["TRNA-PSEUDOURIDINE-SYNTHASE-I-RXN","5.4.99.12","(\"truA\")","(\"tRNA pseudouridine synthase I\")","a tRNA uridine<sup>38-40</sup>","-->","a tRNA pseudouridine<sup>38-40</sup>"]
["5.4.99.17-RXN","5.4.99.17","(\"ACH\")","(\"hydroxyhopane synthase\")","SQUALENE","-->","HOP-2229-ENE"]
["RXN-11834","5.4.99.20","(\"rluE\")","(\"23S rRNA pseudouridine 2457 synthase\")","a 23S rRNA uridine<sup>2457</sup>","-->","a 23S rRNA pseudouridine<sup>2457</sup>"]
["RXN-11839","5.4.99.25","(\"pus10\" \"truB\")","(\"tRNA pseudouridine 55 synthase\" \"tRNA pseudouridine<sup>54/55</sup> synthase\")","a tRNA uridine<sup>55</sup>","<=>","a tRNA pseudouridine<sup>55</sup>"]
["RXN-11840","5.4.99.26","(\"truC\")","(\"tRNA pseudouridine 65 synthase\")","a tRNA uridine<sup>65</sup>","<=>","a tRNA pseudouridine<sup>65</sup>"]
["RXN-11055","5.4.99.3",null,"(\"2-acetolactate mutase\")","2-ACETO-2-HYDROXY-BUTYRATE","<=>","CPD-12013"]
["RXN-9915","5.4.99.34","(\"RsM1\")","(\"triterpene synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","GERMANICOL"]
["RXN-12330","5.4.99.38","(\"CAMS1\")","(\"camelliol C synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","<=>","camelliol C"]
["RXN-7570","5.4.99.39","(\"LUP1\" \"LUP2\" \"bAS1\" \"OSCPNY1\" \"bas1\" \"KcMS\" \"BgbAS\" \"RsM1\" \"RsM2\" \"AvbAS1\")","(\"&beta;-amyrin synthase\" \"triterpene synthase\" \"triterpene synthase\" \"&beta;-amyrin synthase\" \"triterpene synthase\" \"&beta;-amyrin synthase\" \"&beta;-amyrin synthase\" \"&beta;-amyrin synthase\" \"&alpha;-amyrin synthase / &beta;-amyrin synthase\" \"lupeol/lupan-3&beta;,20-diol synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","CPD-6948"]
["RXN-12498","5.4.99.43","(\"PUS5\")","(\"21S rRNA pseudouridine<sup>2819</sup> synthase\")","21S rRNA uridine<sup>2819</sup>","<=>","21S rRNA pseudouridine <sup>2819</sup>"]
["RXN-12843","5.4.99.48",null,null,"(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","<=>","achilleol B"]
["RXN-12845","5.4.99.52",null,null,"(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","<=>","&alpha;-seco-amyrin"]
["RXN-9664","5.4.99.53","(\"MRN1\")","(\"marneral synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","CPD-10285"]
["CYCLOARTENOL-SYNTHASE-RXN","5.4.99.8","(\"CAS1\" \"OSCPNX1\" \"ACX\" \"KcCAS\" \"RcCAS\" \"cs1\")","(\"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","CYCLOARTENOL"]
["RXN-11772","5.5.1.-","(\"CLS\")","(\"copal-8-ol diphosphate synthase\")","GERANYLGERANYL-PP","+","WATER","+",2,"PROTON","-->","copal-8-ol-diphosphate"]
["MUCONATE-CYCLOISOMERASE-RXN","5.5.1.1","(\"catB\" \"salC\" \"catB\")","(\"muconate cycloisomerase\" \"muconate cycloisomerase I\" \"chloromuconate cycloisomerase\" \"muconate cycloisomerase\")","CPD-741","<--","CIS-CIS-MUCONATE","+","PROTON"]
["ALPHA-PINENE-OXIDE-DECYCLASE-RXN","5.5.1.10",null,null,"ALPHA-PINENE-OXIDE","<=>","Z-2-METHYL-5-ISOPROPYLHEXA-25-DIENAL"]
["RXN-8528","5.5.1.14","(\"Cyc1\")","(\"<i>syn</i>-copalyl diphosphate synthase\")","GERANYLGERANYL-PP","-->","CPD-8719"]
["RXN1F-147","5.5.1.18","(\"LUT2\" \"LCYe\" \"CrtL-e\")","(\"lycopene &epsilon;-cyclase\" \"lycopene &epsilon;-cyclase\" \"lycopene &epsilon; cyclase\")","CPD1F-114","-->","CPD1F-115"]
["5.5.1.2-RXN","5.5.1.2","(\"pcaB\" \"pcaB2\")","(\"3-carboxymuconate lactonizing enzyme type 2\" \"3-carboxymuconate cycloisomerase\")","CPD-7737","<--","CPD-245","+","PROTON"]
["RXN-12675","5.5.1.20",null,null,"prosolanapyrone III","<=>","(-)-solanapyrone A"]
["RXN-3221","5.5.1.6","(\"LjCHI1\" \"LjCHI2\" \"LjCHI3\")","(\"chalcone isomerase\" \"chalcone isomerase\" \"chalcone isomerase\" \"chalcone isomerase (CHI-3)\" \"chalcone isomerase (CHI-2)\" \"chalcone isomerase (CHI-1)\" \"chalcone isomerase\" \"chalcone isomerase\")","CPD-3041","-->","CPD-3061"]
["RXN-9893","5.5.1.7","(\"tfdDI\" \"clcB\" \"tcbD\" \"tfdDII\")","(\"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase II\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase I\")","4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE","+","CL-","<--","CPD-279"]
["5.99.1.2-RXN","5.99.1.2","(\"topB\" \"topA\")","(\"DNA topoisomerase I\" \"DNA topoisomerase III\")","a negatively supercoiled DNA","<=>","a relaxed DNA"]
["5.99.1.3-RXN","5.99.1.3","(\"gyrA\" \"gyrB\")","(\"DNA gyrase\")","a relaxed DNA","+","ATP","<=>","a negatively supercoiled DNA","+","ADP","+","Pi"]
["METHIONINE--TRNA-LIGASE-RXN","6.1.1.10","(\"metG\")","(\"methionyl-tRNA synthetase\")","tRNA<SUP>met</SUP>","+","MET","+","ATP","+","PROTON","-->","L-methionyl-tRNA<SUP>met</SUP>","+","PPI","+","AMP"]
["GLYCINE--TRNA-LIGASE-RXN","6.1.1.14","(\"glyS\" \"glyQ\")","(\"glycyl-tRNA synthetase\")","tRNA<SUP>gly</SUP>","+","GLY","+","ATP","+","PROTON","-->","glycyl-tRNA<SUP>gly</SUP>","+","PPI","+","AMP"]
["ARGININE--TRNA-LIGASE-RXN","6.1.1.19","(\"argS\")","(\"arginyl-tRNA synthetase\")","tRNA<SUP>arg</SUP>","+","ARG","+","ATP","+","PROTON","-->","L-arginyl-tRNA<SUP>arg</SUP>","+","PPI","+","AMP"]
["TRYPTOPHAN--TRNA-LIGASE-RXN","6.1.1.2","(\"trpS\")","(\"tryptophanyl-tRNA synthetase\")","TRP","+","tRNA<SUP>trp</SUP>","+","ATP","+","PROTON","-->","AMP","+","PPI","+","L-tryptophanyl-tRNA<SUP>trp</SUP>"]
["6.1.1.24-RXN","6.1.1.24",null,null,"tRNA<sup>Glx</sup>","+","GLT","+","ATP","<=>","L-glutamyl-tRNA<sup>Glx</sup>","+","PPI","+","AMP"]
["LEUCINE--TRNA-LIGASE-RXN","6.1.1.4","(\"leuS\")","(\"leucyl-tRNA synthetase\")","tRNA<SUP>leu</SUP>","+","LEU","+","ATP","+","PROTON","-->","L-leucyl-tRNA<SUP>leu</SUP>","+","PPI","+","AMP"]
["RXN-11298","6.1.2.1","(\"vanB\" \"vanA\" \"vanD\")","(\"VanD D-alanine--D-lactate ligase\" \"VanA D-alanine--D-lactate ligase\" \"VanB D-alanine--D-lactate ligase\")","D-ALANINE","+","D-LACTATE","+","ATP","-->","CPD-12247","+","ADP","+","Pi"]
["RXN-12185","6.2.1.-","(\"ACOS5\")","(\"fatty acyl-CoA synthetase\")","a &omega;-hydroxy fatty acid","+","ATP","+","CO-A","-->","a hydroxyacyl-CoA","+","PPI","+","AMP"]
["RXN-2001","6.2.1.-","(\"encH\")","(\"cinnamate:CoA ligase\" \"cinnamate:CoA ligase\")","CPD-674","+","ATP","+","CO-A","-->","CINNAMOYL-COA","+","AMP","+","PPI"]
["RXN-12360","6.2.1.-",null,"(\"malonyl-ACP synthetase\")","MALONATE","+","a holo-[acp]","+","ATP","-->","a malonyl-[acp]","+","AMP","+","PPI"]
["RXN-10819","6.2.1.-",null,null,"PHENYLACETATE","+","ATP","+","CO-A","-->","CPD-207","+","AMP","+","PPI"]
["ACETATE--COA-LIGASE-RXN","6.2.1.1","(\"acsA\" \"ACAS2\" \"acs\")","(\"acetyl-CoA synthetase (AMP-forming)\" \"acetyl-coA synthetase\" \"acetyl-CoA synthetase\")","ACET","+","ATP","+","CO-A","-->","ACETYL-COA","+","PPI","+","AMP"]
["RXN-10919","6.2.1.12","(\"ferA\")","(\"feruloyl-CoA synthetase\")","SINAPATE","+","ATP","+","CO-A","<=>","SINAPOYL-COA","+","AMP","+","PPI"]
["ARACHIDONATE--COA-LIGASE-RXN","6.2.1.15","(\"ACSL1\")","(\"long-chain-fatty-acid--CoA ligase 1\")","ARACHIDONIC_ACID","+","ATP","+","CO-A","<=>","ARACHIDONYL-COA","+","PPI","+","AMP"]
["BUTYRATE--COA-LIGASE-RXN","6.2.1.2",null,null,"a carboxylate","+","ATP","+","CO-A","<=>","an acyl-CoA","+","AMP","+","PPI"]
["RXN0-5513","6.2.1.20","(\"aas\")","(\"2-acylglycerophosphoethanolamine acyltransferase / acyl-ACP synthetase\")","ATP","+","a holo-[acp]","+","a fatty acid","<->","AMP","+","PPI","+","a 2,3,4-saturated fatty acyl-[acp]"]
["DICARBOXYLATE--COA-LIGASE-RXN","6.2.1.23",null,null,"ATP","+","an &alpha; &omega; dicarboxylate","+","CO-A","<=>","AMP","+","PPI","+","an &omega;-carboxyacyl-CoA"]
["4-HYDROXYBENZOATE--COA-LIGASE-RXN","6.2.1.27",null,"(\"4-hydroxybenzoate-CoA ligase\")","4-hydroxybenzoate","+","ATP","+","CO-A","<->","CPD-201","+","PPI","+","AMP"]
["ACYLCOASYN-RXN","6.2.1.3","(\"alkK\" \"LACS6\" \"LACS7\" \"ACSL1\" \"fadK\" \"fadD\")","(\"fatty acyl-CoA synthetase\" \"short chain acyl-CoA synthetase\" \"long-chain-fatty-acid--CoA ligase 1\" \"acyl-CoA synthetase\" \"acyl-CoA synthetase\" \"acyl-CoA synthetase\")","a 2,3,4-saturated fatty acid","+","ATP","+","CO-A","-->","a 2,3,4-saturated fatty acyl CoA","+","PPI","+","AMP"]
["RXN-12702","6.2.1.3","(\"fadD19\")","(\"steroid-coenzyme A ligase\")","3-oxocholest-4-en-26-oate","+","ATP","+","CO-A","-->","3-oxocholest-4-en-26-oyl-CoA","+","AMP","+","PPI"]
["2-FUROATE--COA-LIGASE-RXN","6.2.1.31",null,null,"2-FUROATE","+","ATP","+","CO-A","<=>","CPD-73","+","PPI","+","AMP"]
["RXN-9086","6.2.1.36","(\"pcs\" \"Msed_1456\")","(\"3-hydroxypropionyl-CoA synthetase (AMP-forming)\" \"propionyl-CoA synthase\")","3-HYDROXY-PROPIONATE","+","ATP","+","CO-A","-->","3-HYDROXY-PROPIONYL-COA","+","AMP","+","PPI"]
["GLUTARATE--COA-LIGASE-RXN","6.2.1.6",null,null,"GLUTARATE","+","ATP","+","CO-A","-->","GLUTARYL-COA","+","Pi","+","ADP"]
["CHOLATE--COA-LIGASE-RXN","6.2.1.7","(\"baiB\")","(\"bile acid-coenzyme A ligase\")","ATP","+","CHOLATE","+","CO-A","-->","AMP","+","PPI","+","CPD-202"]
["RXN-10887","6.3.-.-","(\"AT5G13320\")","(\"benzoyl-amino acid synthetase\")","4-hydroxybenzoate","+","GLT","+","ATP","<=>","CPD-11847","+","AMP","+","PPI","+","PROTON"]
["RXN-10434","6.3.-.-","(\"GH3.2\" \"GH3.5\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","PRO","+","ATP","<=>","CPD-11231","+","AMP","+","PPI","+","PROTON"]
["RXN-10432","6.3.-.-","(\"GH3.6\" \"GH3.2\" \"GH3.3\" \"GH3.4\" \"GH3.5\" \"GH3.17\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl-amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","TYR","+","ATP","<=>","CPD-11229","+","AMP","+","PPI","+","PROTON"]
["RXN-10433","6.3.-.-","(\"GH3.6\" \"GH3.2\" \"GH3.3\" \"GH3.4\" \"GH3.5\" \"GH3.17\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl-amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","TRP","+","ATP","<=>","CPD-11230","+","AMP","+","PPI","+","PROTON"]
["RXN-2944","6.3.-.-","(\"GH3.6\" \"GH3.5\" \"GH3.17\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","L-ALPHA-ALANINE","+","ATP","-->","INDOLE-3-ACETYL-ALA","+","AMP","+","PPI","+","PROTON"]
["RXN-10439","6.3.-.-",null,null,"a jasmonic acid","+","CPD-68","+","ATP","-->","a jasmonoyl-1-aminocyclopropane-1-carboxylate","+","AMP","+","PPI"]
["RXN-10438","6.3.-.-",null,null,"CPD-734","+","PHE","+","ATP","<=>","CPD-11235","+","AMP","+","PPI","+","PROTON"]
["RXN-11338","6.3.1.-","(\"asnH\")","(\"peptidoglycan asparagine synthase\")","CPD-12302","+","AMMONIUM","+","ATP","-->","CPD-12295","+","AMP","+","PPI","+","PROTON"]
["RXN-11342","6.3.1.12","(\"aslA\")","(\"undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-<i>N</i>-acetylglucosamine:D-aspartate ligase\")","<i>N</i>-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphospho-<i>ditrans,octacis</i>-undecaprenyl-<i>N</i>-acetylglucosamine","+","CPD-302","+","ATP","-->","CPD-12302","+","ADP","+","Pi","+","PROTON"]
["DIPHTINE--AMMONIA-LIGASE-RXN","6.3.1.14",null,null,"diphthine in eEF-2","+","AMMONIA","+","ATP","-->","DIPHTHAMIDE","+","Pi","+","ADP"]
["4-METHYLENEGLUTAMATE--AMMONIA-LIGASE-RXN","6.3.1.7",null,null,"AMMONIA","+","CPD-1774","+","ATP","+",3,"PROTON","<=>","CPD-74","+","PPI","+","AMP"]
["GSPSYN-RXN","6.3.1.8","(\"gspS\" \"TryS\" \"gss\")","(\"fused glutathionylspermidine amidase / glutathionylspermidine synthetase\" \"glutathionylspermidine amidase [multifunctional]\" \"glutathionylspermidine amidase / glutathionylspermidine synthetase\")","SPERMIDINE","+","GLUTATHIONE","+","ATP","<->","GLUTATHIONYLSPERMIDINE","+","ADP","+","Pi","+","PROTON"]
["DCARNCOALIG-RXN","6.3.2.-",null,null,"D-CARNITINE","+","CO-A","+","PROTON","<=>","D-CARNITINYL-COA","+","WATER"]
["RXN-11222","6.3.2.11","(\"ATPGD1\")","(\"carnosine synthase\")","4-AMINO-BUTYRATE","+","HIS","+","ATP","<=>","CPD-12185","+","ADP","+","Pi","+","PROTON"]
["6.3.2.16-RXN","6.3.2.16",null,null,"ALANYL-POLYGLYCEROLPHOSPHATE","+","D-ALANINE","+","ATP","<=>","CPD-75","+","Pi","+","ADP","+","PROTON"]
["FORMYLTHFGLUSYNTH-RXN","6.3.2.17","(\"folC\" \"folC\" \"DHFS/FPGS3\" \"DHFS/FPGS2\" \"DHFS/FPGS4\" \"folC\")","(\"tetrahydrofolate synthase\" \"tetrahydrofolate synthase\" \"folylpolyglutamate synthetase\" \"folylpolyglutamate synthetase\" \"folylpolyglutamate synthetase\" \"bifunctional folypolyglutamate synthetase / dihydrofolate synthetase\" \"folylpoly-&alpha;-glutamate synthetase\")","GLT","+","ATP","+","10-formyl-tetrahydropteroyl-[&gamma;-Glu]<sub>(n)</sub>","-->","ADP","+","Pi","+","10-formyl-tetrahydropteroyl-[&gamma;-Glu]<sub>(n+1)</sub>"]
["GLUTCYSLIG-RXN","6.3.2.2","(\"Gclc\" \"Gclm\" \"GCLC\" \"GCLM\" \"GSH1\" \"ECS\" \"gshA\")","(\"&gamma;-glutamate-cysteine ligase\" \"gamma-glutamylcysteine synthetase\" \"glutamate-cysteine ligase\" \"glutamate--cysteine ligase\" \"glutamate--cysteine ligase\")","CYS","+","GLT","+","ATP","-->","L-GAMMA-GLUTAMYLCYSTEINE","+","Pi","+","ADP","+","PROTON"]
["TYROSINE--ARGININE-LIGASE-RXN","6.3.2.24",null,null,"TYR","+","ARG","+","ATP","<=>","CPD-210","+","PPI","+","AMP","+","PROTON"]
["6.3.2.29-RXN","6.3.2.29",null,null,"cyanophycin","+","L-ASPARTATE","+","ATP","<=>","cyanophycin-L-aspartate","+","ADP","+","Pi"]
["GLUTATHIONE-SYN-RXN","6.3.2.3","(\"GSS\" \"gsa1\" \"GSH2\" \"gshB\")","(\"glutathione synthetase\" \"glutathione synthetase\" \"glutathione synthetase\" \"glutathione synthetase\")","GLY","+","L-GAMMA-GLUTAMYLCYSTEINE","+","ATP","-->","GLUTATHIONE","+","Pi","+","ADP","+","PROTON"]
["RXN-8081","6.3.2.34","(\"cofE\")","(\"F420:glutamyl ligase\")","GLT","+","GTP","+","CPD-7607","-->","GDP","+","Pi","+","OX-COENZYME-F420","+","PROTON"]
["P-PANTOCYSLIG-RXN","6.3.2.5","(\"AtCoaB\" \"dfp\")","(\"fused 4'-phosphopantothenoylcysteine decarboxylase and phosphopantothenoylcysteine synthetase\" \"phosphopantothenoylcysteine synthetase\")","4-P-PANTOTHENATE","+","CYS","+","CTP","-->","R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE","+","PPI","+","CMP","+","PROTON"]
["RXN-10998","6.3.3.-","(\"desD\")","(\"desferrioxamine E synthetase\")","CPD-11956","+","ATP","-->","CPD-11957","+","AMP","+","PPI","+","PROTON"]
["AIRS-RXN","6.3.3.1","(\"ade5,7\" \"purM\")","(\"phosphoribosylformylglycinamide cyclo-ligase\" \"phosphoribosylformylglycinamidine cyclo-ligase [multifunctional]\")","ATP","+","5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE","-->","ADP","+","Pi","+","5-amino-1-(5-phospho-D-ribosyl)imidazole","+","PROTON"]
["RXN-12152","6.3.4.-","(\"toyG\")","(\"succinylo-toyocamycin phosphate synthase\")","[(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate","+","L-ASPARTATE","+","GTP","-->","succinylo-toyocamycin phosphate","+","GDP","+","Pi","+",2,"PROTON"]
["GLUTAMATE--METHYLAMINE-LIGASE-RXN","6.3.4.12","(\"gmas\" \"gmas\")","(\"glutamate--methylamine ligase\" \"glutamate--methylamine ligase\")","METHYLAMINE","+","GLT","+","ATP","-->","N5-METHYLGLUTAMINE","+","Pi","+","ADP","+","PROTON"]
["FORMATE--DIHYDROFOLATE-LIGASE-RXN","6.3.4.17",null,null,"FORMATE","+","ATP","+","7,8-dihydrofolate monoglutamate","<=>","Pi","+","ADP","+","a 10-formyldihydrofolate"]
["RXN0-742","6.3.4.18","(\"purK\")","(\"<i>N</i><sup>5</sup>-carboxyaminoimidazole ribonucleotide synthetase\")","5-amino-1-(5-phospho-D-ribosyl)imidazole","+","ATP","+","HCO3","-->","CPD0-181","+","ADP","+","Pi","+",2,"PROTON"]
["ADENYLOSUCCINATE-SYNTHASE-RXN","6.3.4.4","(\"ade12\" \"purA\")","(\"adenylosuccinate synthetase\" \"adenylosuccinate synthetase\")","L-ASPARTATE","+","IMP","+","GTP","<->","ADENYLOSUCC","+","Pi","+","GDP","+",2,"PROTON"]
["6.3.4.8-RXN","6.3.4.8",null,null,"PRPP","+","4-IMIDAZOLEACETATE","+","ATP","<=>","Pi","+","PPI","+","1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE","+","ADP"]
["GMP-SYN-GLUT-RXN","6.3.5.2","(\"gua1\" \"guaA\")","(\"GMP synthetase\" \"GMP synthetase\")","XMP","+","GLN","+","ATP","+","WATER","<->","GLT","+","GMP","+","PPI","+","AMP","+",2,"PROTON"]
["FGAMSYN-RXN","6.3.5.3","(\"ade6\" \"purL\")","(\"phosphoribosylformylglycinamide synthetase\" \"phosphoribosylformylglycinamidine synthetase\")","ATP","+","5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE","+","GLN","+","WATER","<->","GLT","+","ADP","+","Pi","+","5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE","+","PROTON"]
["R341-RXN","6.3.5.9","(\"cobB\")","(\"cobyrinate <i>a,c</i>-diamide synthase\")","CPD-687","+",2,"GLN","+",2,"ATP","+",2,"WATER","<->",2,"GLT","+","CPD-688","+",2,"ADP","+",2,"Pi","+",2,"PROTON"]
["ACETYL-COA-CARBOXYLTRANSFER-RXN","6.4.1.2","(\"At5g16390\" \"At5g35360\" \"At2g38040\" \"ATCG00500\" \"accB\" \"accC\" \"pccB\" \"Msed_1375\" \"Msed_0148\" \"Msed_0147\" \"accA3\" \"accD6\" \"jadJ\" \"accD\" \"accA\" \"accC\" \"accB\")","(\"acetyl-CoA carboxylase\" \"acetyl CoA carboxylase\" \"accD6\" \"acetyl/propionyl-CoA carboxylase alpha chain\" \"acyl CoA carboxylase holoenzyme\" \"acyl CoA carboxylase\" \"acetyl-CoA carboxylase\")","ATP","+","ACETYL-COA","+","HCO3","-->","MALONYL-COA","+","Pi","+","ADP","+","PROTON"]
["6.4.1.6-RXN","6.4.1.6","(\"acxA\" \"acxB\" \"acxC\")","(\"acetone carboxylase\")","ACETONE","+","CARBON-DIOXIDE","+","ATP","+",2,"WATER","-->","3-KETOBUTYRATE","+","AMP","+",2,"Pi","+",3,"PROTON"]
["RXN-8457","6.4.1.7","(\"cfiA\" \"cfiB\")","(\"2-oxoglutarate carboxylase\")","OXALO-SUCCINATE","+","ADP","+","Pi","+",2,"PROTON","<--","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","ATP","+","WATER"]
["DNA-LIGASE-NAD%2b-RXN","6.5.1.2","(\"ligA\" \"ligB\")","(\"DNA ligase\" \"DNA ligase\")","(deoxynucleotides)<sub>n</sub>","+","DEOXYNUCLEOTIDESM","+","NAD","-->","(deoxynucleotides)<sub>(n+m)</sub>","+","NICOTINAMIDE_NUCLEOTIDE","+","AMP"]
["RXN-10692",null,"(\"<i>LAR</i>\" \"LcLAR1\")","(\"leucoanthocyanidin reductase\" \"leucoanthocyanidin reductase\")","a leucoanthocyanidin","-->","a 2,3-<i>trans</i>-flavan-3-ol"]
["RXN-9752",null,"(\"<i>UGT73B2</i>\" \"<i>UGT73B4</i>\" \"<i>UGT73B5</i>\" \"UGT73C1\" \"<i>UGT73C6</i>\" \"UGT74E2\")","(\"UDP-indole-3-butyric acid glucosyltransferase\" \"UDP-glucose:flavonol-3-<i>O</i>-glycoside-7-<i>O</i>-glucosyltransferase\" \"UDP glucose:cytokinin glycosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"flavonol 3-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-10447","-->","CPD-10449","+","UDP","+","WATER"]
["RXN-9748",null,"(\"<i>UGT73B2</i>\" \"<i>UGT73B4</i>\" \"<i>UGT73B5</i>\" \"UGT74E2\" \"UGT73C1\" \"<i>UGT73C6</i>\")","(\"UDP-glucose:flavonol-3-<i>O</i>-glycoside-7-<i>O</i>-glucosyltransferase\" \"UDP glucose:cytokinin glycosyltransferase\" \"UDP-indole-3-butyric acid glucosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"flavonol 3-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-10457","-->","CPD-10460","+","UDP","+","WATER"]
["RXN-8700",null,"(\"7OMT\")","(\"(R,S)-reticuline 7-O-methyltransferase\")","S-RETICULINE","+","S-ADENOSYLMETHIONINE","-->","CPD-8924","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11805",null,"(\"aceQ\")","(\"&beta;-D-glucoronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol glucosyltransferase\")","&beta;-D-glucuronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","UDP-GLUCOSE","-->","&alpha;-D-glucosyl-(1,2)-&beta;-D-glucuronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","UDP","+","PROTON"]
["RXN-9846",null,"(\"Acox2\")","(\"peroxisomal acyl-coenzyme A oxidase 2\")","CPD-10588","+","an oxidized electron acceptor","-->","CPD-10589","+","a reduced electron acceptor"]
["RXN-9834",null,"(\"acsA\")","(\"4-hydroxybenzoyl-acetyl-CoA synthetase\")","CPD-10599","+","ATP","+","CO-A","-->","CPD-10600","+","AMP","+","PPI"]
["ADDALT-RXN",null,"(\"add\")","(\"adenosine deaminase\")","deoxyadenosine","+","WATER","-->","AMMONIA","+","DEOXYINOSINE"]
["RXN-11093",null,"(\"aftB\")","(\"arabinogalactan:decaprenyl-phosphoryl-&beta;-D-arabinofuranose &beta;(1-->2) arabinofuranosyltransferase\")","mycobacterial arabinogalactan containing extended &alpha;(1->3) arabinofuran linkages","+",6,"CPD-12042","<=>","mycobacterial arabinogalactan containing &alpha;(1->3) and &beta;(1->2) arabinofuran linkages","+",6,"&omega;, mono-<i>trans</i>, poly-<i>cis</i>-decaprenyl phosphate"]
["RXN-11678",null,"(\"AL10\" \"AL21\")","(\"(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA &Delta;<sup>5</sup> desaturase [multifunctional]\" \"(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA &Delta;<sup>5</sup> desaturase [multifunctional]\")","(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-12001",null,"(\"al-2\")","(\"apo-4'-lycopenoate cyclase / 3,4-didehydrolycopene cyclase\")","apo-4'-lycopenoate","-->","neurosporaxanthin"]
["RXN-9839",null,"(\"AlgE4\")","(\"poly(beta-D-mannuronate) C5 epimerase\")","CPD-1828","+","CPD-10585","-->","ALGINATE"]
["RXN-2222",null,"(\"AOP2\")","(\"2-oxoglutarate-dependent dioxygenase\")","3-METHYLSULFINYLPROPYL-GLUCOSINOLATE","+","OXYGEN-MOLECULE","-->","2-PROPENYL-GLUCOSINOLATE","+","CPD-3746","+","PROTON"]
["RXN-8500",null,"(\"AOS\")","(\"9-allene oxide synthase\")","(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate","-->","CPD-8682","+","WATER"]
["RXN-7704",null,"(\"ARO10\")","(\"2-oxo acid decarboxylase\")","CPD-479","+","PROTON","-->","CPD-7036","+","CARBON-DIOXIDE"]
["RXN-10676",null,"(\"asbC\")","(\"3,4-dihydroxybenzoate-AMP ligase\")","CPD-11474","+","a holo-AsbD protein","-->","a 3,4-DHB-AsbD protein","+","AMP"]
["RXN-9161",null,"(\"ascF\")","(\"CDP-3, 6-dideoxy-D-glycero-L-glycero-4-hexulose-4-reductase\")","CPD-9756","+","NAD(P)H","+","PROTON","-->","CPD-9701","+","NAD(P)+"]
["RXN-10879",null,"(\"AT2G03760\")","(\"brassinosteroid sulfotransferase\")","CPD-11837","+","PAPS","<=>","a 24-epicathasterone sulfate","+","3-5-ADP"]
["RXN-10880",null,"(\"AT2G03760\")","(\"brassinosteroid sulfotransferase\")","CPD-11837","+","PAPS","<=>","CPD-11839","+","3-5-ADP","+","PROTON"]
["RXN-10875",null,"(\"AT2G14920\")","(\"brassinosteroid sulfotransferase\")","CPD-697","+","PAPS","<=>","a brassinolide sulfate","+","3-5-ADP"]
["RXN-11438",null,"(\"AT2G20610\")","(\"alkylthiohydroximate C-S lyase\")","CPD-12391","+","WATER","-->","3-METHYLTHIOPROPYLHYDROXAMIC-ACID","+","L-seryl-glycine"]
["RXN-11442",null,"(\"AT2G20610\")","(\"alkylthiohydroximate C-S lyase\")","CPD-12403","+","WATER","-->","CPDQT-414","+","L-seryl-glycine"]
["RXN-11443",null,"(\"AT2G20610\")","(\"alkylthiohydroximate C-S lyase\")","CPD-12406","+","WATER","-->","CPDQT-415","+","L-seryl-glycine"]
["RXN-12131",null,"(\"AT3G06350\")","(\"shikimate dehydrogenase\")","3-DEHYDRO-SHIKIMATE","+","NADP","-->","3,5-didehydroshikimate","+","NADPH","+","PROTON"]
["RXN-11419",null,"(\"At4g13770\")","(\"CYP83A1 monooxygenase\")","CPDQT-262","+","NADP","-->","CPD-12404","+","NADPH","+","PROTON"]
["RXN-11376",null,"(\"At4G21540\")","(\"sphingoid base kinase / sphinganine kinase\")","a sphingoid base","+","ATP","-->","a sphingoid 1-phosphate","+","ADP","+","PROTON"]
["RXN-11428",null,"(\"AT4G30530\")","(\"phenylacetohydroximoyl-glutathione gamma-glutamyl peptidase\")","CPD-12384","+","WATER","-->","CPD-12385","+","GLT"]
["RXN-12139",null,"(\"AT5G04660\")","(\"CYP77A4\")","LINOLENIC_ACID","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","15,16-epoxyoctadeca-9,12-dienoate","+",2,"NADP","+","WATER"]
["RXNQT-4351",null,"(\"AtNSP1\" \"AtNSP2\" \"AtNSP3\" \"AtNSP4\" \"AtNSP5\")","(\"nitrile-specifier protein\" \"nitrile-specifier protein\" \"nitrile-specifier protein\" \"nitrile-specifier protein\" \"nitrile-specifier protein\")","CPD-1881","-->","INDOLEYL-CPD"]
["RXN-9481",null,"(\"avnA\")","(\"(1'<i>S</i>)-averantin monooxygenase\")","CPD-10163","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10164","+","NADP","+","WATER"]
["RXN-9069",null,"(\"BAA13145\")","(\"L-sorbosone dehydrogenase\" \"L-sorbose dehydrogenase / L-sorbosone dehydrogenase\")","CPD-9056","+","an oxidized electron acceptor","+","WATER","-->","2-keto-L-gulonate","+","a reduced electron acceptor","+","PROTON"]
["R268-RXN",null,"(\"badI\")","(\"2-ketocyclohexanecarboxyl-CoA hydrolase\")","CPD-554","+","WATER","-->","CPD-558","+","PROTON"]
["RXN-905",null,"(\"bbsC\" \"bbsD\")","(\"3-hydroxyacyl-CoA dehydrogenase\")","CARBOXYMETHYL-HYDROXYPHENYLPROPCOA","+","an oxidized electron acceptor","-->","BENZOYLSUCCINYL-COA","+","a reduced electron acceptor"]
["RXN-8788",null,"(\"bchG\")","(\"bacteriochlorophyll <i>a</i> synthase\")","CPD-9066","+","GERANYLGERANYL-PP","+","PROTON","-->","CPD-9088","+","PPI"]
["RXN-8794",null,"(\"bchP\" \"bchP\")","(\"geranylgeranyl-bacteriopheophytin reductase\" \"geranylgeranyl reductase\")","CPD-9098","+","NADPH","+","PROTON","<=>","CPD-9099","+","NADP"]
["RXN-8791",null,"(\"bchP\")","(\"geranylgeranyl reductase\")","CPD-9090","+","NADPH","+","PROTON","-->","CPD-9067","+","NADP"]
["2KETO-3METHYLVALERATE-RXN",null,"(\"bfmBAB\" \"bfmBAA\" \"bfmBB\" \"pdhD\" \"BCKDHB\" \"BCKDHA\" \"DBT\" \"DLD\")","(\"branched-chain &alpha;-keto acid dehydrogenase complex\" \"branched-chain &alpha;-keto acid dehydrogenase complex\")","2-KETO-3-METHYL-VALERATE","+","NAD","+","CO-A","<->","2-methylbutanoyl-CoA","+","NADH","+","CARBON-DIOXIDE"]
["RXN-8697",null,"(\"bmoX\" \"bmoY\" \"bmoZ\" \"bmoB\" \"bmoC\")","(\"soluble butane monooxygenase\")","CPD-8923","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CYCLOHEXANOL","+","NADP","+","WATER"]
["RXN8J2-2",null,"(\"bshB1\" \"bshB2\")","(\"N-acetyl hydrolase\" \"N-acetyl hydrolase\")","malyl-<i>N</i>-acetyl-D-glucosamine","+","WATER","-->","malyl-D-glucosamine","+","ACET"]
["RXN-942",null,"(\"bssA\" \"bssB\" \"bssC\")","(\"benzylsuccinate synthase\")","META-XYLENE","+","FUM","-->","3-METHYLBENZYLSUCCINATE"]
["RXN-12348",null,"(\"BtaB\")","(\"S-adenosylmethionine:diacylgycerolhomoserine-N-methyltransferase\")","a diacylglycerolhomoserine","+",3,"S-ADENOSYLMETHIONINE","-->","a diacylglyceryl-<i>N,N,N</i>-trimethylhomoserine","+",3,"ADENOSYL-HOMO-CYS","+",3,"PROTON"]
["CAIE-RXN",null,"(\"caiE\")","(\"caiE protein\")","CARNITINE-PRE-COFACTOR","<->","CARNITINE-COFACTOR"]
["RXN-12161",null,"(\"canPF\")","(\"PABA:CoA ligase\")","4-aminobenzoate","+","ATP","+","CO-A","-->","PABA -CoA","+","ADP","+","Pi"]
["RXN-8949",null,"(\"carC\")","(\"carbapenem synthase\")","CPD-9371","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-9377","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8709",null,"(\"CASHT\")","(\"serotonin N-hydroxycinnamoyltransferase\")","SEROTONIN","+","CAFFEOYL-COA","-->","CPD-8934","+","CO-A","+","PROTON"]
["RXN-8768",null,"(\"cbiC\")","(\"cobalt-precorrin-8X methylmutase\")","CPD-9045","-->","CPD-9049"]
["RXN-10419",null,"(\"cbzE\")","(\"chlorocatechol 2,3-dioxygenase\")","CPD-9151","+","OXYGEN-MOLECULE","-->","CPD-11210","+","PROTON"]
["RXN-12394",null,"(\"CCD1\")","(\"zeaxanthin dioxygenase / lycopene dioxygenase\")","CPD1F-114","+",2,"OXYGEN-MOLECULE","-->","CPD-7202","+",2,"pseudoionone"]
["RXN-8967",null,"(\"ccl\")","(\"R-citramalyl-CoA lyase\")","CPD-9414","-->","ACETYL-COA","+","PYRUVATE"]
["RXN0-5243",null,"(\"chbF\")","(\"diacetylchitobiose-6-phosphate hydrolase\")","DIACETYLCHITOBIOSE-6-PHOSPHATE","+","WATER","-->","<i>N</i>-acetyl-&beta;-D-glucosamine","+","N-ACETYL-D-GLUCOSAMINE-6-P"]
["RXN-11473",null,"(\"CHS\")","(\"chalcone synthase\")","p-dihydrocoumaroyl-CoA","+",3,"MALONYL-COA","-->","(2<i>S</i>)-naringenin","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-10121",null,"(\"clcA2\")","(\"3-chlorocatechol 1,2-dioxygenase 2\")","CPD-10878","+","OXYGEN-MOLECULE","<=>","CPD-10882","+",2,"PROTON"]
["RXN-11394",null,"(\"CLOA\" \"CloA\")","(\"elymoclavine monooxygenase\" \"elmoclavine monooxygenase\")","CPD-12358","+","OXYGEN-MOLECULE","-->","CPD-12359","+","WATER","+","PROTON"]
["RXN-8836",null,"(\"cnbCa\" \"cnbCb\")","(\"2-aminophenol 1,6-dioxygenase\")","CPD-9158","+","OXYGEN-MOLECULE","-->","CPD-9161","+","PROTON"]
["RXN-8837",null,"(\"cnbD\")","(\"2-aminomuconate semialdehyde dehydrogenase\")","CPD-9161","+","NAD","+","WATER","-->","CPD-9160","+","NADH","+",2,"PROTON"]
["RXN-8844",null,"(\"cnbG\")","(\"2-oxalocrotonate tautomerase\")","(2Z,4E)-5-hydroxyhexa-2,4-dienedioate","<=>","(3<i>Z</i>)-2-oxohex-3-enedioate"]
["RXN-8955",null,"(\"colC\")","(\"GDP-L-colitose synthase\")","CPD-9392","+","NAD(P)H","+","PROTON","-->","CPD-9391","+","NAD(P)+"]
["RXN-11779",null,"(\"CPS/KS\" \"CPS/KS\" \"FCPS/KS\")","(\"ent-kaur-16-ene synthase\" \"<i>ent</i>-kaur-16-ene synthase\" \"<i>ent</i>-kaurene synthase\")","GERANYLGERANYL-PP","+","WATER","-->","ent-16-a-hydroxy-kaurene","+","PPI"]
["RXN-11649",null,"(\"crtC\")","(\"acyclic carotenoid 1,2-hydratase\")","rhodovibrin","<--","anhydrorhodovibrin","+","WATER"]
["RXN-10644",null,"(\"cruA\")","(\"1-hydroxylycopene cyclase\")","CPD-11447","+","an oxidized electron acceptor","-->","CPD-11446","+","a reduced electron acceptor"]
["RXN-10652",null,"(\"cruH\")","(\"renierapurpurin hydroxylase\")","CPD-11460","+","WATER","-->","CPD-11461","+",2,"PROTON"]
["RXN0-6676",null,"(\"curA\")","(\"NADPH-dependent curcumin/dihydrocurcumin reductase\")","CPD-6602","+","NADPH","+","PROTON","-->","dihydrocurcumin","+","NADP"]
["RXN0-6677",null,"(\"curA\")","(\"NADPH-dependent curcumin/dihydrocurcumin reductase\")","dihydrocurcumin","+","NADPH","+","PROTON","-->","tetrahydrocurcumin","+","NADP"]
["RXN-4464",null,"(\"CYP704B1\")","(\"long-chain fatty acid &omega;-hydroxylase\")","a fatty acid","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","a &omega;-hydroxy fatty acid","+",2,"NADP","+","WATER"]
["RXN-11541",null,"(\"CYP734A1\")","(\"castasterone C-26 hydroxylase / brassinolide C-26 hydroxylase\")","CPD-697","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","26-hydroxybrassinolide","+","an oxidized electron acceptor","+","WATER"]
["RXN-9640",null,"(\"CYP79D1\" \"CYP79D2\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","CPD-10273","-->","CPD-10274"]
["RXN-5066",null,"(\"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","2-METHYLPROPANAL-OXIME","-->","CPD-4861"]
["RXN-11536",null,"(\"CYP85A1\" \"CYP85A2\")","(\"brassinolide synthase\" \"brassinosteroid-6-oxidase\")","CPD-715","+","NADP","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-716","+","NADPH","+","WATER"]
["RXN-7650",null,"(\"CYP93B2\")","(\"flavone synthase II\")","(2<i>S</i>)-naringenin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-431","+","NADP","+",2,"WATER"]
["RXN3DJ-11100",null,"(\"Degs2\")","(\"degenerative spermatocyte homolog 2 (Drosophila), lipid desaturase\")","a dihydroceramide","-->","a ceramide","+",2,"PROTON"]
["RXN-8800",null,"(\"deoA\")","(\"AMP phosphorylase\")","AMP","+","Pi","-->","RIBOSE-15-BISPHOSPHATE","+","ADENINE"]
["RXN-10890",null,"(\"desA\")","(\"syringate <i>O</i>-demethylase\")","CPD-8486","+","THF","-->","CPD-721","+","5-METHYL-THF"]
["RXN-9374",null,"(\"dhbB\" \"dhbE\" \"dhbF\")","(\"bacillibactin synthase multienzyme complex\")",3,"2-3-DIHYDROXYBENZOATE","+",3,"GLY","+",3,"THR","+",6,"ATP","-->","CPD-9984","+",6,"PPI","+",6,"AMP","+",3,"WATER","+",3,"PROTON"]
["RXN-12045",null,"(\"Dio1\" \"DIO3\")","(\"type III iododthyronine deiodinase\" \"type I iodothyronine deiodinase\")","3,3',5-triiodothyronamine","+","a reduced electron acceptor","-->","3,3'-diiodothyronamine","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-12052",null,"(\"Dio1\" \"DIO3\")","(\"type III iododthyronine deiodinase\" \"type I iodothyronine deiodinase\")","3,5-diiodothyronamine","+","a reduced electron acceptor","-->","CPD-11405","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-12048",null,"(\"DIO3\")","(\"type III iododthyronine deiodinase\")","3,3'-diiodothyronamine","+","a reduced electron acceptor","-->","3'-iodothyronamine","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["2OXOGLUTARATEDEH-RXN",null,"(\"DLD\" \"DLST\" \"OGDH\" \"sucA\" \"sucB\" \"lpd\")","(\"2-oxoglutarate dehydrogenase complex\" \"2-ketoglutarate dehydrogenase complex\")","2-KETOGLUTARATE","+","NAD","+","CO-A","-->","SUC-COA","+","CARBON-DIOXIDE","+","NADH"]
["RXN-8824",null,"(\"dntG\")","(\"DMOHA isomerase/4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate hydrolase\")","CPD-9137","+","WATER","-->","methylmalonate semialdehyde","+","PYRUVATE","+","PROTON"]
["RXN-5041",null,"(\"dpaA\" \"dpaB\")","(\"dipicolinate synthase\")","(<i>S</i>)-2,3-dihydrodipicolinate","+","NAD","-->","CPD-4841","+","NADH","+","PROTON"]
["DISULFOXRED-RXN",null,"(\"dsbG\" \"dsbC\" \"dsbA\")","(\"protein disulfide oxidoreductase\" \"protein disulfide isomerase / protein disulfide oxidoreductase\" \"periplasmic protein disulfide isomerase / protein disulfide oxidoreductase\")","a protein with reduced sulfide groups","<->","a protein with oxidized disulfide bonds"]
["RXN0-1281",null,"(\"dusC\" \"dusB\" \"dusA\")","(\"tRNA-dihydrouridine synthase A\" \"tRNA dihydrouridine synthase\" \"tRNA dihydrouridine synthase\")","a tRNA","-->","tRNA containing 5,6-dihydrouridine"]
["RXN-4802",null,"(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","(+)-5-<i>epi</i>-aristolochene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4662","+","NADP","+","WATER"]
["RXN-4804",null,"(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","CPD-4662","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4661","+","NADP","+","WATER"]
["RXN-12794",null,"(\"efd1\")","(\"&Delta;8 fatty acid desaturase\")","eicosatrienoate","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-8121","+","an oxidized electron acceptor","+",2,"WATER"]
["ENTMULTI-RXN",null,"(\"entB\" \"entD\" \"entF\" \"entE\")","(\"enterobactin synthase multienzyme complex\")",3,"SER","+",3,"2-3-DIHYDROXYBENZOATE","+",6,"ATP","<->","ENTEROBACTIN","+",6,"AMP","+",6,"PPI","+",3,"PROTON"]
["RXN3O-218",null,"(\"ERG3\")","(\"C-5 sterol desaturase\")","EPISTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","572428-ERGOSTATRIENOL","+","NADP","+",2,"WATER"]
["RXN3O-227",null,"(\"ERG5\")","(\"C-22 sterol desaturase\")","572428-ERGOSTATRIENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","57222428-ERGOSTATETRAENOL","+","NADP","+",2,"WATER"]
["RXN-8392",null,"(\"FAD2-1\")","(\"trans-&Delta;12-oleic acid desaturase\")","OLEATE-CPD","-->","CPD-8203","+",2,"PROTON"]
["RXN-12797",null,"(\"Fad4\" \"des1\")","(\"&Delta;4-desaturase\" \"&Delta;4-desaturase\")","docosapentaenoate","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-10244","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-2882",null,"(\"fae\")","(\"formaldehyde-activating enzyme\")","FORMALDEHYDE","+","THMPT","-->","METHYLENETETRAHYDROMETHANOPTERIN","+","WATER"]
["RXN-1144",null,"(\"FAH1\")","(\"ferulate 5-hydroxylase\")","CONIFERYL-ALCOHOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-HYDROXY-CONIFERYL-ALCOHOL","+","NADP","+","WATER"]
["RXN-4444",null,"(\"fao1\" \"fao2\" \"AtFAO3\")","(\"long-chain-alcohol oxidase [multifunctional]\" \"&omega;-hydroxy fatty acid oxidase / long-chain fatty alcohol oxidase\" \"&omega;-hydroxy fatty acid oxidase / long-chain fatty alcohol oxidase\")","a fatty alcohol","+","OXYGEN-MOLECULE","-->","a fatty aldehyde","+","HYDROGEN-PEROXIDE"]
["RXN-9344",null,"(\"FAR\")","(\"fatty acyl-CoA reductase\")","a long-chain acyl-CoA","+","NADPH","+",2,"PROTON","+",2,"PROTON","-->","a long-chain alcohol","+","NADP","+","CO-A","+","PROTON"]
["RXN0-1661",null,"(\"fes\")","(\"enterochelin esterase\")","ENTEROBACTIN","+",3,"WATER","-->",3,"<i>N</i>-(2,3-dihydroxybenzoyl)-L-serine","+",3,"PROTON"]
["RXN0-6938",null,"(\"fes\")","(\"enterochelin esterase\")","FERRIC-ENTEROBACTIN-COMPLEX","+","WATER","-->","ferric (2,3-dihydroxybenzoylserine)<sub>3</sub>"]
["RXN-9383",null,"(\"fkbM\")","(\"31-<i>O</i>-demethyl-FK506 methyltransferase\")","CPD-10014","+","S-ADENOSYLMETHIONINE","<=>","CPD-10016","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12670",null,"(\"Fox2\")","(\"multifunctional hydratase-dehydrogenase-epimerase\")","<i>trans</i>-oct-2-enoyl-CoA","+","NAD","+","WATER","-->","CPD0-2106","+","NADH","+","PROTON"]
["DARABALDOL-RXN",null,"(\"fucA\")","(\"L-fuculose-phosphate aldolase\")","D-RIBULOSE-1-P","<->","GLYCOLALDEHYDE","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["DARABKIN-RXN",null,"(\"fucK\")","(\"L-fuculokinase\")","D-RIBULOSE","+","ATP","-->","D-RIBULOSE-1-P","+","ADP","+","PROTON"]
["RXN-10823",null,"(\"gabD1\")","(\"NAD(P)+-dependent succinate semialdehyde dehydrogenase\")","CPD-11726","+","NAD(P)+","+","WATER","-->","CPD-11727","+","NAD(P)H","+",2,"PROTON"]
["RXN-11382",null,"(\"GLD1\")","(\"L-glyceraldehyde reductase\")","L-GLYCERALDEHYDE","+","NADPH","+","PROTON","-->","GLYCEROL","+","NADP"]
["RXN-6321",null,"(\"glyA\")","(\"serine hydroxymethyltransferase\" \"serine hydroxymethyltransferase\")","5-10-METHENYL-THF","+","WATER","-->","5-FORMYL-THF","+","PROTON"]
["RXN0-5240",null,"(\"glyA\")","(\"serine hydroxymethyltransferase\")","D-ALANINE","+","PYRIDOXAL_PHOSPHATE","<->","PYRUVATE","+","PYRIDOXAMINE-5P"]
["RXNQT-4338",null,"(\"GS-OX1\" \"GS-OX2\" \"GS-OX3\" \"GS-OX4\" \"GS-OX5\")","(\"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\")","CPDQT-300","-->","CPDQT-299"]
["RXN0-6549",null,"(\"gstB\")","(\"glutathione S-transferase B\")","BROMOACETATE","+","GLUTATHIONE","<=>","glutathione-S-acetate","+","BR-","+","PROTON"]
["RXN-11801",null,"(\"gumG\")","(\"&beta;-D-mannose-(1,4)-&beta;-D-glucoronate-(1,2)-&alpha;-<i>N</i>-acetyl-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol mannosyl acetylase\")","D-Man-&beta;-(1","-->","4)-GlcA-&beta;-(1","-->","2)-6-<i>O</i>-acetyl-D-Man-&alpha;-(1","-->","3)-D-Glc-&beta;-(1","-->","4)-D-Glc-&alpha;-1-diphospho-<i>ditrans,octacis</i>-undecaprenol","+","ACETYL-COA","-->","<i>N</i>-acetyl-&beta;-D-mannosyl-(1,4)-&beta;-D-glucoronate-(1,2)-&alpha;-<i>N</i>-acetyl-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","CO-A"]
["RXN1G-127",null,"(\"hadA\" \"hadB\")","(\"hadAB\")","a cis,cis-delta11,23-3-hydroxyC42:2-[acp]","-->","a trans-delta2-cis,cis-delta11,23-C42:3-[acp]","+","WATER"]
["RXN1G-188",null,"(\"hadA\" \"hadB\")","(\"hadAB\")","a cis-delta11-3-hydroxyC30:1-[acp]","-->","a trans-delta2-cis-delta11-C30:2-[acp]","+","WATER"]
["RXN1G-355",null,"(\"hadA\" \"hadB\")","(\"hadAB\")","a cis-delta21-3-hydroxyC40:1-[acp]","-->","a trans-delta2-cis-delta21-C40:2-[acp]","+","WATER"]
["RXN1G-294",null,"(\"hadB\" \"hadC\")","(\"hadBC\")","a cis,cis-delta13,25-3-hydroxyC44:2-[acp]","-->","a trans-delta2-cis,cis-delta13,25-C44:3-[acp]","+","WATER"]
["RXN1G-1081",null,"(\"hadB\" \"hadC\")","(\"hadBC\")","a cis,cis-delta13,31-3-hydroxyC50:2-[acp]","-->","a trans-delta2-cis,cis-delta13,31-C50:3-[acp]","+","WATER"]
["RXN1G-1004",null,"(\"hadB\" \"hadC\")","(\"hadBC\")","a cis,cis-delta19,31-3-hydroxyC50:2-[acp]","-->","a trans-delta2-cis,cis-delta19,31-C50:3-[acp]","+","WATER"]
["RXN-3462",null,"(\"hao\")","(\"hydroxylamine oxidoreductase\" \"hydroxylamine oxidoreductase\")","NITRITE","+","a reduced electron acceptor","+",3,"PROTON","<->","HYDROXYLAMINE","+","an oxidized electron acceptor","+","WATER"]
["RXN-5502",null,"(\"HIDM\")","(\"2,7,5-trihydroxy-4'-methoxyisoflavanone dehydratase [multifunctional]\")","CPD-5421","-->","BIOCHANIN-A","+","WATER"]
["TRANS-RXN-189",null,"(\"HKT1\")","(\"sodium transporter\")","Na+<sub>[in]</sub>","-->","Na+<sub>[out]</sub>"]
["RXN-11729",null,"(\"hpsP\")","(\"(<i>R</i>)-sulfopropanediol 2-dehydrogenase\")","2-oxo-3-hydroxy-propane-1-sulfonate","+","NADH","+","PROTON","-->","(<i>R</i>)-2,3-dihydroxypropane-1-sulfonate","+","NAD"]
["TRANS-RXN-172",null,"(\"HvYS1\" \"YS1\")","(\"Fe(III)-PS transporter\" \"Fe(III)-phytosiderophore transporter\")","Fe(III)-PS<sub>[extracellular space]</sub>","-->","Fe(III)-PS<sub>[cytosol]</sub>"]
["RXN-9073",null,"(\"Hyp-1\")","(\"phenolic oxidative coupling protein\")","CPD-9561","-->","CPD-9562","+",2,"PROTON"]
["RXN-11624",null,"(\"hypC\")","(\"anthrone oxidase\")","norsolorinate anthrone","+","OXYGEN-MOLECULE","-->","CPD-10162","+","WATER"]
["RXN-8942",null,"(\"ipuF\")","(\"&gamma;-glutamyl-L-1-hydroxyisopropylamide hydrolase\")","CPD-9373","+","WATER","-->","CPD-9374","+","GLT"]
["RXN-12621",null,"(\"iscS\")","(\"cysteine desulfurase\")","an [L-cysteine desulfurase]-S-sulfanyl-L-cysteine","+","a carboxy-adenylated-[ThiS sulfur-carrier protein]","-->","a thiocarboxy-adenylated-[ThiS-Protein]","+","an L-cysteine desulfurase","+","AMP"]
["RXN-11981",null,"(\"jadF\")","(\"JadF dehydratase\")","UWM6","-->","prejadomycin","+","WATER"]
["RXN-11982",null,"(\"jadH\")","(\"JadH monooxygenase/dehydratase\")","prejadomycin","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","8-methyltetraphene-1,5,6,11,12-pentol","+","NAD(P)+","+",2,"WATER"]
["RXN-8391",null,"(\"KAS I\")","(\"&beta;-ketoacyl-[acp] synthetase I\")","a &Delta;4-hexadecenoyl-[acp]","+","a malonyl-[acp]","-->","a 3-oxo-petroslinoyl-[acp]","+","a holo-[acp]","+","CARBON-DIOXIDE"]
["RXN-1026",null,"(\"KCS1\" \"CER6\" \"FAE1\")","(\"fatty acid elongase\" \"fatty acid elongase\" \"fatty acid elongase\")","a long-chain acyl-CoA","+","MALONYL-COA","<=>","a long-chain acyl-CoA","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-8193",null,"(\"Keto1\")","(\"carotenoid 4-hydroxylase / carotenoid 3,4-desaturase\")","CPD-7853","-->","CPD-7854","+",4,"PROTON"]
["RXN-8195",null,"(\"Keto1\")","(\"carotenoid 4-hydroxylase / carotenoid 3,4-desaturase\")","CPD-7856","+",2,"WATER","-->","CPD-7854","+",4,"PROTON"]
["RXN3O-328",null,"(\"LAG1\" \"LAC1\")","(\"ceramide synthase\" \"ceramide synthase\")","PHYTOSPINGOSINE","+","an aldehyde","-->","a phytoceramide","+",3,"PROTON"]
["RXN-12234",null,"(\"legC\")","(\"PLP-dependent GDP-4-amino-4,6-dideoxy-&alpha;-D-<i>N</i>-acetylglucosamine aminotransferase\")","GDP-2-acetamido-2,6-dideoxy-&alpha;-D-<i>xylo</i>-hexos-4-ulose","+","GLT","-->","GDP-4-amino-4,6-dideoxy-&alpha;-D-<i>N</i>-acetylglucosamine","+","2-KETOGLUTARATE"]
["RXN-7745",null,"(\"leuB\" \"MJ0720\")","(\"methylmalate dehydrogenase / 3-isopropylmalate dehydrogenase\" \"&beta;-isopropylmalate dehydrogenase\")","CPD-7066","+","NAD","-->","2-OXOBUTANOATE","+","CARBON-DIOXIDE","+","NADH"]
["RXN-11525",null,"(\"LFS\")","(\"lachrymatory factor synthase\")",2,"phenylmethanesulfenate","-->","petivericin","+","WATER"]
["RXN-11381",null,"(\"LGA1\")","(\"2-keto-3-deoxy-L-galactonate aldolase\")","CPD-12349","<->","L-GLYCERALDEHYDE","+","PYRUVATE"]
["RXN-10902",null,"(\"ligF\")","(\"LigF &beta;-etherase\")","CPD-11871","+","GLUTATHIONE","-->","CPD-11866","+","CPD-400"]
["RXN-10901",null,"(\"ligN\" \"ligL\")","(\"GGE dehydrogenase\" \"GGE dehydrogenase\")","CPD-11870","+","NAD","-->","CPD-11871","+","NADH","+","PROTON"]
["RXN-10897",null,"(\"ligW\" \"ligW2\")","(\"5-carboxyvanillate decarboxylase\" \"5-carboxyvanillate decarboxylase\")","CPD-11853","+","PROTON","-->","VANILLATE","+","CARBON-DIOXIDE"]
["RXN-9400",null,"(\"limC\")","(\"DCPIP-dependent alcohol dehydrogenase\")","CPD-10051","+","oxidized DCPIP","-->","CPD-1089","+","reduced DCPIP","+","PROTON"]
["LIND-RXN",null,"(\"linD\")","(\"2,5-dichlorohydroquinone reductive dechlorinase\")","25-DICHLOROHYDROQUINONE","+",2,"GLUTATHIONE","<->","CHLOROHYDROQUINONE","+","OXIDIZED-GLUTATHIONE","+","CL-","+","PROTON"]
["RXN-4314",null,"(\"LOG\")","(\"<i>trans</i>-zeatin riboside monophosphate phosphoribohydrolase [multifunctional]\")","CPD-4206","+","WATER","-->","CPD-4210","+","RIBOSE-5P"]
["TRANS-RXN-206",null,"(\"LPE1\")","(\"leaf permease\")","xanthine<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","xanthine<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["RXN1G-808",null,"(\"lpqX\")","(\"lpqX\")","CPD1G-105","+","TREHALOSE-6P","-->","CPD1G-771","+","CPD1G-69"]
["RXN-11399",null,"(\"LPS\")","(\"D-lysergyl-peptide-synthetase\" \"D-lysergyl-peptide-synthetase\")","CPD-12364","+","L-ALPHA-ALANINE","+","PHE","+","PRO","-->","CPD-12363","+",3,"WATER","+","PROTON"]
["RXN-5184",null,"(\"lysJ\")","(\"<i>N<sup>2</sup></i>-acetyl-&alpha;-aminoadipate semialdehyde transaminase\")","N-ACETYL-AAA-SEMIALDEHYDE","+","GLT","<->","N-ACETYL-L-LYSINE","+","2-KETOGLUTARATE"]
["RXN-5185",null,"(\"lysK\")","(\"<i>N<sup>2</sup></i>-acetyl-L-lysine deacetylase\")","N-ACETYL-L-LYSINE","+","WATER","<->","LYS","+","ACET"]
["MALTODEG-RXN",null,"(\"malQ\")","(\"amylomaltase\")","MALTOHEXAOSE","+","&beta;-maltose","<->","CPD0-1133","+","GLC"]
["RXN-8961",null,"(\"mcl1\" \"mclA\" \"mcl\")","(\"&beta;-methylmalyl-CoA lyase\" \"&beta;-methylmalyl CoA lyase / L-malyl CoA lyase\" \"&beta;-methylmalyl-CoA lyase / malyl-CoA lyase\")","CPD-9409","<->","GLYOX","+","PROPIONYL-COA"]
["RXN-12168",null,"(\"mct\")","(\"mesaconate:succinyl-CoA CoA transferase\")","MESACONATE","+","SUC-COA","-->","CPD-9408","+","SUC"]
["RXN-7569",null,"(\"menG\")","(\"2-phytyl-1,4-naphthoquinone methyltransferase\")","demethylphylloquinol","+","S-ADENOSYLMETHIONINE","-->","phylloquinol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-10068",null,"(\"MJ0044\")","(\"isopentenyl phosphate kinase\")","CPD-10818","+","ATP","-->","DELTA3-ISOPENTENYL-PP","+","ADP"]
["RXN0-2522",null,"(\"mngA\")","(\"2-<I>O</I>-&alpha;-mannosyl-D-glycerate transporting phosphotransferase system\")","phospho<i>enol</i>pyruvate","+","2-<i>O</i>-&alpha;-mannosyl-D-glycerate<sub>[periplasmic space]</sub>","-->","2-<I>O</I>-(6-phospho-&alpha;-D-mannosyl)-D-glycerate<sub>[cytosol]</sub>","+","PYRUVATE"]
["RXN-9487",null,"(\"moxY\")","(\"versiconal hemiacetal acetate synthase\")","CPD-10168","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10170","+","NADP","+","WATER"]
["RXN-9492",null,"(\"moxY\")","(\"versiconal hemiacetal acetate synthase\")","CPD-10169","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10172","+","NADP","+","WATER"]
["RXN-12357",null,"(\"mptB\")","(\"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate phosphodiesterase\")","CPD-10812","+","WATER","-->","7,8-dihydroneopterin 2'-phosphate","+","PROTON"]
["RXN-9092",null,"(\"Msed_1422\")","(\"4-hydroxybutyryl-CoA synthetase (AMP-forming)\")","4-HYDROXY-BUTYRATE","+","ATP","+","CO-A","-->","4-HYDROXY-BUTYRYL-COA","+","AMP","+","PPI"]
["RXN-10935",null,"(\"MTH1026\")","(\"archaetidylserine decarboxylase\")","CPD-10741","+","PROTON","-->","CPD-11919","+","CARBON-DIOXIDE"]
["RXN-9996",null,"(\"MTH1027\")","(\"archaetidylserine synthase\")","CPD-10740","+","SER","-->","CPD-10741","+","CMP","+","PROTON"]
["RXN-8132",null,"(\"mtqB\")","(\"tetramethylammonium methyltransferase\")","CPD-7679","+","a [Co(I) tetramethylammonium-specific corrinoid protein]","-->","a [methyl-(Co(III) tetramethylammonium-specific corrinoid protein]","+","TRIMETHYLAMINE"]
["RXN-8128",null,"(\"mtsA\")","(\"methylthiol:coenzyme M methyltransferase\")","CPD-7671","+","a [Co(I) methylated--thiol-specific corrinoid protein]","-->","a [methyl-Co(III) methylated-thiol-specific corrinoid protein]","+","CPD-846"]
["RXN0-2625",null,"(\"mutL\" \"mutS\" \"mutH\")","(\"MutHLS complex, methyl-directed mismatch repair\")","CPD-8199","<=>","CPD-8200"]
["MVHMETH-RXN",null,"(\"mvhA\" \"mvhD\" \"mvhG\")","(\"methyl viologen-reducing hydrogenase\")",2,"H+<SUB>[in]</SUB>","+",2,"e-","<->","H<SUB>2</SUB><SUB>[in]</SUB>"]
["TRANS-RXN-208",null,"(\"NAT1\" \"NAT2\" \"NAT3\" \"NAT4\" \"NAT5\" \"NAT6\" \"NAT7\" \"NAT8\" \"NAT 9\" \"NAT 10\" \"NAT 11\" \"NAT 12\")","(\"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucelobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\")","L-ascorbate<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","L-ascorbate<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["RXN-12587",null,"(\"NFS1\" \"iscS\")","(\"cysteine desulfurase\" \"cysteine desulfurase, mitochondrial\")","an [L-cysteine desulfurase]-S-sulfanyl-L-cysteine","+","a sulfur acceptor","-->","an L-cysteine desulfurase","+","<i>S</i>-sulfanyl-[acceptor]"]
["RXN-10922",null,"(\"nokA\" \"staO\")","(\"L-amino acid oxidase\" \"L-amino acid oxidase\")","TRP","+","OXYGEN-MOLECULE","-->","CPD-11890","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-10923",null,"(\"nokB\" \"staD\")","(\"chromopyrrolate synthase\" \"chromopyrrolic acid synthase\")",2,"CPD-11890","-->","CPD-11786","+","AMMONIA","+",2,"PROTON"]
["RXN-9480",null,"(\"nor-1\")","(\"norsolorinate ketoreductase\")","CPD-10162","+","NAD(P)H","+","PROTON","<->","CPD-10163","+","NAD(P)+"]
["RIBONUCLEOSIDE-TRIP-REDUCT-RXN",null,"(\"nrdD\")","(\"ribonucleoside-triphosphate reductase\")","a reduced flavodoxin","+","a ribonucleoside triphosphate","<=>","an oxidized flavodoxin","+","a deoxyribonucleoside triphosphate","+","WATER"]
["RXN-5481",null,"(\"NRS/ER\")","(\"nucleotide rhamnose synthase\")","CPD-663","+","NADPH","+","PROTON","-->","UDP-L-RHAMNOSE","+","NADP"]
["RXN-5461",null,"(\"NRS/ER\")","(\"nucleotide rhamnose synthase\")","dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose","+","NADPH","+","PROTON","-->","DTDP-RHAMNOSE","+","NADP"]
["RXN0-5108",null,"(\"nudK\")","(\"GDP-mannose hydrolase\")","GDP-MANNOSE","+","WATER","<=>","GMP","+","MANNOSE-1P","+",2,"PROTON"]
["RXN-9502",null,"(\"ordA\")","(\"8-<i>O</i>-methylsterigmatocystin monooxygenase [multifunctional]\")","CPD-4588","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-10177","+",2,"NADP","+","CARBON-DIOXIDE","+","METOH","+","WATER"]
["RXN-8502",null,"(\"OsHPL1\" \"OsHPL2\")","(\"9/13-hydroperoxide lyase\" \"9/13-hydroperoxide lyase\")","(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate","-->","CPD-8686","+","CPD-8684"]
["RXN-8503",null,"(\"OsHPL1\" \"OsHPL2\")","(\"9/13-hydroperoxide lyase\" \"9/13-hydroperoxide lyase\")","(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate","-->","CPD-8686","+","CPD-8685"]
["RXN0-5065",null,"(\"paaI\")","(\"hydroxyphenylacetyl-CoA thioesterase\")","34-DIHYDROXYPHENYLACETYL-COA","+","WATER","<=>","CPD-782","+","CO-A","+","PROTON"]
["RXN-4822",null,"(\"patA\")","(\"acetyl-diaminopimelate aminotransferase\")","N-ACETYL-L-2-AMINO-6-OXO-PIMELATE","+","GLT","-->","CPD-1771","+","2-KETOGLUTARATE"]
["RXN-11125",null,"(\"pchE\")","(\"PchE\")","CPD-12085","+","a PchE NRPS protein","-->","a PchE NRPS protein loaded with L-cysteine","+","AMP"]
["RXN-11115",null,"(\"pchE\")","(\"PchE\")","CYS","+","ATP","-->","CPD-12085","+","PPI"]
["RXN-11114",null,"(\"pchG\" \"pchF\" \"pchE\" \"pchD\")","(\"pyochelin synthase complex\")","CPD-110","+",2,"CYS","+","S-ADENOSYLMETHIONINE","+","NADPH","<=>","CPD-9992","+","ADENOSYL-HOMO-CYS","+","NADP","+",4,"WATER"]
["RXN-11",null,"(\"PCS\")","(\"pentaketide chromone synthase\")",5,"MALONYL-COA","+",5,"PROTON","-->","CPD-0","+",5,"CARBON-DIOXIDE","+",5,"CO-A","+","WATER"]
["RXNQT-4359",null,"(\"PEN2\")","(\"myrosinase\")","4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE","+","WATER","-->","CPDQT-432","+","GLC","+","PROTON"]
["RXN-1444",null,"(\"PEN2\")","(\"myrosinase\")","CPD-1863","+","WATER","-->","CPD-1881","+","GLC","+","PROTON"]
["RXN-11639",null,"(\"pgsA1\")","(\"phosphatidylinositol phosphate synthase\")","1-L-MYO-INOSITOL-1-P","+","a CDP-diacylglycerol","-->","a 1-phosphatidyl-1D-myo-inositol 3-phosphate","+","CMP","+","PROTON"]
["RXN0-6733",null,"(\"phnM\")","(\"RPnTP hydrolase\")","&alpha;-D-ribose-1-methylphosphonate-5-triphosphate","+","WATER","-->","&alpha;-D-ribose-1-methylphosphonate-5-phosphate","+","PPI","+","PROTON"]
["RXN-10834",null,"(\"phpF\")","(\"phosphonoformate--CTP cytidylyltransferase\")","CPD-11735","+","CTP","-->","CPD-11737","+","PPI","+","PROTON"]
["RXN-10833",null,"(\"phpG\")","(\"CMP-5'-phosphonoformate--3-phosphoglycerate phosphonoformyl transferase\")","CPD-11737","+","G3P","+","WATER","-->","CPD-11738","+","CMP","+","Pi","+","PROTON"]
["RXN-11284",null,"(\"PHS1\")","(\"&beta;-phellandrene synthase 1\")","CPD-12216","-->","CPD-4892","+","PPI"]
["RXN-12020",null,"(\"phzG\")","(\"PhzG\")","(1R)-1,2,10,10a-tetrahydrophenazine-1-carboxylate","+",2,"an oxidized electron acceptor","-->","CPD-9522","+",2,"a reduced electron acceptor"]
["RXN-11197",null,"(\"plasmepsin-4\" \"hap\" \"falcipain-2\" \"falcipain-2'\" \"falcipain-3\")","(\"falcipain-3\" \"falcipain-2'\" \"falcipain 2\" \"histo-aspartic protease\" \"plasmepsin 4\")","a globin fragment","-->","a large peptide (>20 AA)"]
["RXN-12945",null,"(\"plqA\")","(\"4-hydroxybenzoate-nonaprenyl transferase\" \"4-hydroxybenzoate polyprenyltransferase\")","4-hydroxybenzoate","+","SOLANESYL-PYROPHOSPHATE","-->","NONAPRENYL-4-HYDROXYBENZOATE","+","PPI"]
["RXN-11965",null,"(\"pnpA\")","(\"4-nitrocatechol monooxygenase\")","CPD-158","+","NAD(P)H","+","OXYGEN-MOLECULE","<=>","HYDROXYBENZOQUINONE","+","NITRITE","+","NAD(P)+","+","WATER","+","PROTON"]
["RXN-8346",null,"(\"PPDES5\")","(\"&Delta;5 desaturase\")","CPD-8120","-->","ARACHIDONIC_ACID","+",2,"PROTON"]
["RXN-11177",null,"(\"pqqF\")","(\"PqqF endopeptidase\")","a PqqA peptide with linked Glu-Tyr residues","+",4,"WATER","-->","CPD-12135","+","a tripeptide","+","a cleaved PqqA peptide N-terminus","+","a cleaved PqqA peptide C-terminus"]
["RXN-11850",null,"(\"pqsD\")","(\"4-hydroxy-2(1<i>H</i>)-quinolone synthase\")","2-AMINOBENZOYL-COA","+","MALONYL-COA","+","PROTON","-->","4-hydroxy-2(1<i>H</i>)-quinolone","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN0-1241",null,"(\"prmB\" \"prmC\")","(\"protein-(glutamine-N5) methyltransferase\" \"protein-glutamine N-methyltransferase\")","S-ADENOSYLMETHIONINE","+","a [protein]-L-glutamine","-->","ADENOSYL-HOMO-CYS","+","a [protein]-N<sup>5</sup>-methyl-L-glutamine","+","PROTON"]
["RXN-924",null,"(\"PsaO\" \"PsaN\" \"PsaL\" \"PsaK\" \"psaJ\" \"PsaI\" \"PsaH\" \"PsaG\" \"PsaF\" \"PsaE\" \"PsaD\" \"psaC\" \"psaB\" \"psaA\")","(\"photosystem I\")",2,"NADP+<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",4,"e-","-->",2,"NADPH<SUB>[in]</SUB>"]
["RXN-11609",null,"(\"Psyr2584\")","(\"achromobactin synthetase protein D\")","CIT","+","ATP","+","ETHANOL-AMINE","-->","<i>O</i>-citryl-ethanolamine","+","AMP","+","PPI"]
["RXN-11610",null,"(\"Psyr2587\")","(\"achromobactin synthetase protein C\")","<i>O</i>-citryl-ethanolamine","+","ATP","+","CPD-470","-->","diaminobutyryl-citryl-ethanolamine","+","AMP","+","PPI","+","PROTON"]
["RXN-12231",null,"(\"ptmE\")","(\"glucosamine-1-phosphate guanylyltransferase\")","GLUCOSAMINE-1P","+","GTP","+","PROTON","-->","GDP-D-glucosamine","+","PPI"]
["RXN-11007",null,"(\"pubB\" \"alcB\")","(\"hydroxyputrescine acyl transferase\" \"hydroxyputrescine acyl transferase\")","CPD-11963","+","SUC-COA","+","PROTON","-->","CPD-11964","+","CO-A"]
["TRANS-RXN-198",null,"(\"pup1\")","(\"purine permease\")","adenine<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","adenine<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["TRANS-RXN-203",null,"(\"pup1\")","(\"purine permease\")","adenosine<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","adenosine<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["RXN-9444",null,"(\"pur10\")","(\"NAD-dependent ATP dehydrogenase\")","ATP","+","NAD","-->","CPD-10076","+","NADH","+","PROTON"]
["RXN0-3921",null,"(\"puuB\")","(\"&gamma;-glutamylputrescine oxidase\")","GAMMA-GLUTAMYL-PUTRESCINE","+","WATER","+","OXYGEN-MOLECULE","-->","4-(&gamma;-glutamylamino)butanal","+","HYDROGEN-PEROXIDE","+","AMMONIUM"]
["RXN0-1342",null,"(\"queA\")","(\"S-adenosylmethionine:tRNA ribosyltransferase-isomerase\")","7-aminomethyl-7-deazaguanine at position 34 of a tRNA containing GUN anticodon","+","S-ADENOSYLMETHIONINE","-->","epoxyqueuosine at position 34 of a tRNA containing GUN anticodon","+","ADENINE","+","MET","+",2,"PROTON"]
["RXN-12104",null,"(\"queG\")","(\"epoxyqueuosine reductase\")","epoxyqueuosine at position 34 of a tRNA containing GUN anticodon","-->","queuosine at position 34 of a tRNA containing GUN anticodon"]
["RXN-12578",null,"(\"RBP3\")","(\"interphotoreceptor retinoid-binding protein\")","11-<i>cis</i>-retinal","+","an interphotoreceptor retinoid-binding protein","-->","an 11-<i>cis</i>-retinal-[interphotoreceptor retinoid-binding protein]"]
["RXN0-2606",null,"(\"recF\" \"recR\" \"recO\")","(\"RecFOR complex\")","an unstable RecA filament-DNA complex","<=>","a stabilized RecA filament-DNA complex"]
["RXN0-5294",null,"(\"rfaL\")","(\"O-antigen ligase\")","CPD0-939","+","CPD0-1099","-->","CPD0-1101"]
["RXN-8953",null,"(\"rfbE\")","(\"GDP-4-dehydro-6-deoxy-D-mannose-4-aminotransferase\")","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","GLT","+","WATER","-->","CPD-9387","+","2-KETOGLUTARATE","+",2,"PROTON"]
["RXN-682",null,"(\"rhbE\")","(\"1,3-diaminopropane monooxygenase\")","CPD-313","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-1022","+","NADP","+","WATER"]
["RXN-9602",null,"(\"rifA\" \"rifB\" \"rifC\" \"rifD\" \"rifE\")","(\"rifamycin polyketide synthase\")","a 3-amino-8-[(2E)-2,4-dimethyl-5-oxohex-2-enoyl]-5,7-dihydroxy-6-methyl-1,4,5,6-tetrahydronaphthalene-1,4-dione -[PKS-acp]","+",5,"D-METHYL-MALONYL-COA","+","MALONYL-COA","+",4,"NADPH","+",6,"a polyketide synthase containing an [acp] domain","-->","a 3-amino-5,7-dihydroxy-6-methyl-8-[(2E,13E,15E)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12,16-heptamethyl-17-oxooctadeca-2,13,15-trienoyl]-1,4,5,6-tetrahydronaphthalene-1,4-dione-[PKS-acp]","+",4,"NADP","+",6,"CARBON-DIOXIDE","+",6,"a polyketide synthase containing an [acp] domain","+",6,"CO-A","+",2,"WATER"]
["RXN-9579",null,"(\"rifK\")","(\"3-amino-5-hydroxybenzoate synthase\")","CPD-10220","+","GLN","+",2,"PROTON","-->","CPD-10223","+","GLT"]
["RXN-9587",null,"(\"rifK\")","(\"3-amino-5-hydroxybenzoate synthase\")","CPD-10230","-->","CPD-10231","+","WATER","+","PROTON"]
["RXN-9608",null,"(\"rif-orf5\")","(\"rifamycin W hemiacetal monooxygenase\")","CPD-10240","-->","CPD-10239"]
["RXN0-6566",null,"(\"rtcB\")","(\"RNA ligase\")","a 2',3'-cyclic-phosphate-terminated RNA","+","a 5'-hydroxyl terminated RNA","-->","a ligated RNA"]
["RXN-11080",null,"(\"Rv3790\")","(\"decaprenylphosphoryl-&beta;-D-ribose oxidase\")","CPD-12040","+","NAD(P)+","-->","CPD-12041","+","NAD(P)H","+","PROTON"]
["RXN1G-289",null,"(\"Rv3802c\")","(\"Rv3802c\")","a C85-cis-methoxy-mycolate-[pks13-c-ppb]","+","CPD1G-69","-->","CPD1G-105","+","a polyketide synthase containing an [acp] domain"]
["RXN-11725",null,"(\"salA\" \"salB\")","(\"salinosporamide A polyketide synthase\")","ACETYL-COA","+","chloroethylmalonyl-CoA","+","L-3-cyclohex-2'-enylalanine","-->","salinosporamide A","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-4226",null,"(\"SAX1\")","(\"3&beta;-hydroxysteroid dehydrogenase/&Delta;<sup>5</sup>-&Delta;<sup>4</sup>-isomerase\")","CPD-3943","-->","CPD-3945","+",2,"PROTON"]
["RXN3O-4042",null,"(\"SCS7\")","(\"desaturase\")","a phytoceramide","-->","an &alpha; hydroxyphytoceramide"]
["RXN-8966",null,"(\"sct\")","(\"succinyl-CoA:R-citramalate coenzyme A transferase\")","CPD-31","+","SUC-COA","-->","CPD-9414","+","SUC"]
["RXN3DJ-25",null,"(\"Sgpp1\")","(\"sphingosine-1-phosphate phosphatase 1\")","CPD3DJ-11366","+","WATER","-->","SPHINGOSINE","+","Pi"]
["RXN66-448",null,"(\"SLC3A2\" \"SLC7A6\" \"SLC7A5\")","(\"large neutral amino acid transporter 1\" \"y+LAT-2/4F2hc complex\")","L-arginine<sub>[out]</sub>","-->","L-arginine<sub>[in]</sub>"]
["TRANS-RXN66-1231",null,"(\"SLC3A2\" \"SLC7A6\")","(\"y+LAT-2/4F2hc complex\")","L-glutamine<sub>[out]</sub>","+","L-arginine<sub>[in]</sub>","-->","L-glutamine<sub>[in]</sub>","+","L-arginine<sub>[out]</sub>"]
["RXN-11202",null,"(\"SMT2-1\" \"SMT2-2\")","(\"sterol 24C methyltransferase / sterol 24-C methyltransferase\" \"sterol 24C methyltransferase / sterol 24-C methyltransferase\")","CPD-12159","+","METOH","-->","CPD-12161"]
["SOXA-FDENIT-RXN",null,"(\"soxA\" \"soxX\" \"soxB\" \"soxC\" \"soxD\" \"soxZ\" \"soxY\")","(\"Sox enzyme system\")",2,"sulfate<SUB>[in]</SUB>","+",11,"H+<SUB>[in]</SUB>","+",8,"e-","<->","thiosulfate<SUB>[in]</SUB>","+",5,"H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-11951",null,"(\"soxX\" \"soxA\" \"soxA\" \"soxX\")","(\"SoxXA\" \"SoxXA\")","a SoxZY protein","+","S2O3","+",2,"an oxidized cytochrome <i>c</i>","-->","[a SoxZY protein]-thiocysteine-sulfate","+",2,"a reduced cytochrome <i>c</i>"]
["RXN-12407",null,"(\"spnR\")","(\"dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose:2-oxoglutarate aminotransferase\")","dTDP-4-oxo-2,3,6-trideoxy-D-glucose","+","GLT","<->","dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose","+","2-KETOGLUTARATE"]
["RXN-12408",null,"(\"spnS\")","(\"<i>S</i>-adenosyl-L-methionine-dependent dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose 4-<i>N,N</i>-dimethyltransferase\")","dTDP-<i>N</i>-monodesmethyl-D-forosamine","+","S-ADENOSYLMETHIONINE","-->","dTDP-D-forosamine","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-10931",null,"(\"staG\")","(\"K252c <i>N</i>-glycosyltransferase\")","CPD-11789","+","CPD-11909","-->","CPD-11906","+","TDP","+","PROTON"]
["R502-RXN",null,"(\"stcD\")","(\"<i>N</i>-methylproline demethylase\")","CPD-904","+","a demethylated methyl acceptor","+","PROTON","-->","PRO","+","a methylated methyl acceptor"]
["RXN-9855",null,"(\"tcbC\" \"tfdC\")","(\"chlorocatechol 1,2-dioxygenase\" \"chlorocatechol 1,2-dioxygenase\" \"chlorocatechol 1,2-dioxygenase\")","35-DICHLOROCATECHOL","+","OXYGEN-MOLECULE","-->","CPD-10632","+",2,"PROTON"]
["CHLOROCATDIOXY-RXN",null,"(\"tcbC\")","(\"chlorocatechol 1,2-dioxygenase\" \"chlorocatechol 1,2-dioxygenase\")","36-DICHLOROCATECHOL","+","OXYGEN-MOLECULE","<->","25-DICHLORO-CISCIS-MUCONATE","+",2,"PROTON"]
["RXN-9886",null,"(\"tcbD\")","(\"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\")","CPD-10631","-->","CPD-10633","+","CL-"]
["RXN-9885",null,"(\"tcbF\")","(\"chloromaleylacetate reductase\")","CPD-10634","+","NADH","-->","CPD-294","+","CL-","+","NAD"]
["RXN-11509",null,"(\"tdnT\" \"tdnQ\")","(\"4-aminobenzene-1,4-diol deaminase\")","4-aminobenzene-1,2-diol","+",2,"PROTON","-->","CATECHOL","+","AMMONIA"]
["RXN-9877",null,"(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\" \"tcbAb\" \"tcbAa\" \"tcbAc\" \"tcbAd\")","(\"chlorobenzene dioxygenase\" \"chlorobenzene dioxygenase\")","124-TCB","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10623","+","NAD"]
["RXN-9875",null,"(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\")","CPD-10620","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10621","+","NAD"]
["RXN-10092",null,"(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\")","CPD-10838","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10839","+","NAD"]
["RXN-9882",null,"(\"tecB\")","(\"chlorobenzene dihydrodiol dehydrogenase\")","CPD-10628","+","NAD","<=>","CPD-10629","+","NADH","+",2,"PROTON"]
["RXN-10095",null,"(\"tecB\")","(\"chlorobenzene dihydrodiol dehydrogenase\")","CPD-10839","+","NAD","-->","CPD-10840","+","NADH","+","PROTON"]
["RXN0-6576",null,"(\"tehB\")","(\"tellurite methyltransferase\")","CPD-4544","+","S-ADENOSYLMETHIONINE","<=>","methylated tellurite","+","ADENOSYL-HOMO-CYS"]
["RXN-9856",null,"(\"tfdDI\" \"clcB\" \"tcbD\")","(\"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase I\" \"chloromuconate cycloisomerase\")","CPD-10632","-->","TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E","+","CL-"]
["RXN-12025",null,"(\"TFP\")","(\"thiocyanate forming protein\")","benzylglucosinolate aglycone","-->","PHENYLACETONITRILE","+","SULFATE","+","S<sup>0</sup>"]
["RXN-12026",null,"(\"TFP\")","(\"thiocyanate forming protein\")","benzylglucosinolate aglycone","-->","CPD-65","+","SULFATE"]
["RXN-9788",null,"(\"thiF\" \"thiI\")","(\"ThiI\" \"sulfur carrier protein ThiS adenylyltransferase\")","a [ThiI sulfur-carrier protein]-<i>S</i>-sulfanylcysteine","+","a carboxy-adenylated-[ThiS sulfur-carrier protein]","-->","a thiocarboxy-adenylated-[ThiS-Protein]","+","a ThiI sulfur-carrier protein","+","AMP"]
["RXN-8075",null,"(\"tpiA\")","(\"triosephosphate isomerase\")","GAP","-->","CPD-10807","+","Pi","+","PROTON"]
["RXN-8016",null,"(\"triA\" \"GDA\")","(\"guanine deaminase\" \"ammeline aminohydrolase / melamine deaminase\")","CPD-7399","+","WATER","-->","CPD-7400","+","AMMONIA","+","PROTON"]
["R463-RXN",null,"(\"trzA\")","(\"<i>s</i>-triazine hydrolase\")","CPD-801","+","WATER","<=>","CPD-9368","+","CL-","+","PROTON"]
["RXN-10980",null,"(\"Txnrd1\" \"Akr1c9\")","(\"3&alpha;-hydroxysteroid dehydrogenase (A-specific)\" \"NADPH thioredoxin reductase\")","L-DEHYDRO-ASCORBATE","+","NADPH","-->","ASCORBATE","+","NADP"]
["RXN0-2461",null,"(\"ulaC\" \"ulaB\" \"ulaA\")","(\"L-ascorbate PTS permease\")","phospho<i>enol</i>pyruvate","+","L-ascorbate<sub>[periplasmic space]</sub>","-->","L-ascorbate-6-phosphate<sub>[cytosol]</sub>","+","PYRUVATE"]
["RXN-9495",null,"(\"verB\")","(\"versicolorin B desaturase\")","CPD-10175","+","NADPH","-->","CPD-10176","+","NADP","+",3,"PROTON"]
["RXN-10994",null,"(\"vibD\" \"vibB\")","(\"VibD phosphopantetheinyl transferase\")","<i>Vibrio cholerae</i> <i>apo</i>-VibB protein monomer","+","CO-A","<=>","<i>Vibrio cholerae</i> VibB protein","+","3-5-ADP"]
["RXN-10993",null,"(\"vibF\")","(\"<i>Vibrio cholerae apo</i>-VibF protein\")","CPD-11952","+","CPD-11949","-->","CPD-2002","+","a NRPS VibF"]
["RXN-2543",null,"(\"VTE1\" \"slr1737\")","(\"tocopherol cyclase\" \"tocopherol cyclase\")","2,3-dimethyl-6-phytyl-1,4-benzoquinol","-->","GAMA-TOCOPHEROL"]
["RXN-8579",null,"(\"xylA\" \"xylM\")","(\"xylene monooxygenase\")","CPD-1422","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-METHYLBENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-8578",null,"(\"xylA\" \"xylM\")","(\"xylene monooxygenase\")","META-XYLENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-METHYLBENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-11113",null,"(\"ybtE\" \"pchD\" \"sdgA\")","(\"salicylyl-CoA synthase / salicylyl-AMP ligase\" \"PchD\" \"salicyl-AMP ligase\")","CPD-110","+","ATP","+","PROTON","-->","CPD-12084","+","PPI"]
["TRANS-RXN0-235",null,"(\"yiaO\" \"yiaN\" \"yiaM\")","(\"YiaMNO Binding Protein-dependent Secondary (TRAP) Transporter\")","Na+<sub>[periplasmic space]</sub>","+","2,3-dioxo-L-gulonate<sub>[periplasmic space]</sub>","-->","Na+<sub>[cytosol]</sub>","+","2,3-dioxo-L-gulonate<sub>[cytosol]</sub>"]
["RXN0-4701",null,"(\"yoeB\")","(\"toxin of the YoeB-YefM toxin-antitoxin pair\")","an RNA","<=>","a 3'-phosphomononucleotide","+","a 3' phosphooligonucleotide"]
["RXN0-6941",null,"(\"yqjH\")","(\"ferric reductase, NADPH-dependent\")",2,"ferric (2,3-dihydroxybenzoylserine)<sub>3</sub>","+","NADPH","-->",2,"(2,3-dihydroxybenzoylserine)<sub>3</sub>","+",2,"FE+2","+","NADP"]
["RXN-7751",null,null,"(\"&beta;-methylaspartate aminotransferase\")","L-THREO-3-METHYL-ASPARTATE","+","2-KETOGLUTARATE","+","PROTON","-->","GLT","+","METHYLOXALO-ACETATE"]
["RXN-8811",null,null,"(\"<i>O</i>-carbamoyl-deacetylcephalosporin C hydroxylase\")","CPD-9124","+","WATER","-->","CPD-9125","+",2,"PROTON"]
["RXN-8688",null,null,"(\"17-oxosparteine synthase\")",3,"CADAVERINE","+",4,"PYRUVATE","-->","CPD-8919","+",4,"L-ALPHA-ALANINE","+",3,"WATER","+","PROTON"]
["R305-RXN",null,null,"(\"2,3,5-trihydroxytoluene-1,2-oxygenase\")","CPD-616","+","OXYGEN-MOLECULE","-->","CPD-617","+","PROTON"]
["RXN-8845",null,null,"(\"2-aminomuconate deaminase / 2-amino-5-methyl-muconate deaminase\")","2-AMINO-MUCONATE","+","WATER","<=>","(3<i>Z</i>)-2-oxohex-3-enedioate","+","AMMONIA"]
["RXN-5501",null,null,"(\"2-hydroxyisoflavanone naringenin 4'-O-methyltransferase\")","CPD-3161","+","S-ADENOSYLMETHIONINE","-->","CPD-5421","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-6562",null,null,"(\"2-oxosuccinamate deamidase\")","2-OXOSUCCINAMATE","-->","OXALACETIC_ACID","+","AMMONIA"]
["3OHSTEROXRED-RXN",null,null,"(\"3&alpha;-hydroxysteroid oxidoreductase\")","3-OXO-DEOXYCHOLYL-COA","+","NADH","+","PROTON","<->","DEOXYCHOLYL-COA","+","NAD"]
["RXN-8826",null,null,"(\"3-methyl-4-nitrocatechol 2,3-dioxygenase\")","CPD-9142","+","OXYGEN-MOLECULE","-->","CPD-9143","+","PROTON"]
["RXN-7631",null,null,"(\"4-coumaroyl-4'-hydroxyphenyllactate 3-hydroxylase\")","CPD-6978","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6981","+","NADP","+","WATER"]
["RXN-8841",null,null,"(\"5-methyl-2-oxo-3-hexene-1,6-dioate decarboxylase\")","CPD-9164","+","PROTON","-->","CPD-9165","+","CARBON-DIOXIDE"]
["RXN-9485",null,null,"(\"5'-oxoaverantin cyclase\")","CPD-10166","+","PROTON","-->","CPD-10167","+","WATER"]
["RXN-8812",null,null,"(\"7-&alpha;-hydroxy-<i>O</i>-carbamoyl-deacetylcephalosporin C methyl transferase\")","CPD-9125","+","S-ADENOSYLMETHIONINE","-->","CPD-9123","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-10934",null,null,"(\"archaetidylinositol phosphate phosphatase\")","CPD-11917","+","WATER","-->","CPD-11918","+","Pi"]
["BADEL4OXRED-RXN",null,null,"(\"bile acid &Delta;<SUP>4</SUP>-oxidoreductase\")","3-OXO-DELTA4-DEOXYCHOLYL-COA","+","NADH","+","PROTON","<->","3-OXO-DEOXYCHOLYL-COA","+","NAD"]
["BADEL6OXRED-RXN",null,null,"(\"bile acid &Delta;<SUP>6</SUP>-oxidoreductase\")","3-OXO-DELTA46-CHOLYL-COA","+","NADH","+","PROTON","<->","3-OXO-DELTA4-DEOXYCHOLYL-COA","+","NAD"]
["RXN-2189",null,null,"(\"carbon disulfide hydrolase\")","CPD-844","+","WATER","-->","CARBONYL-SULFIDE","+","HS"]
["RXN-10096",null,null,"(\"chlorocatechol 1,2-dioxygenase\")","CPD-10854","+","OXYGEN-MOLECULE","-->","CPD-10852","+",2,"PROTON"]
["RXN-10101",null,null,"(\"chloromuconate cycloisomerase\")","CPD-10850","+","PROTON","-->","CPD-10849","+","CL-"]
["RXN-10105",null,null,"(\"chloromuconate cycloisomerase\")","CPD-10851","-->","CPD-10848","+","CL-","+","PROTON"]
["RXN-9211",null,null,"(\"cinchoninone-II NADPH oxidoreductase\" \"cinchoninone-I NADPH oxidoreductase\")",2,"CPD-9826","+","NADPH","+",5,"PROTON","-->","CPD-9835","+","CPD-9847","+","NADP"]
["RXN-11971",null,null,"(\"citral lyase\")","GERANIAL","+","WATER","-->","6-methyl-5-hepten-2-one","+","ACETALD"]
["RXN-8983",null,null,"(\"coniine methyltransferase\")","CPD-9425","+","S-ADENOSYLMETHIONINE","-->","CPD-9426","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12873",null,null,"(\"cyclic-oxalyl-L-threonate hydrolase\")","cyclic- 3,4-<i>O</i>-oxalyl-L-threonate","+","WATER","-->","4-<i>O</i>-oxalyl-L-threonate","+","PROTON"]
["RXN-10106",null,null,"(\"dienelactone hydrolase\")","CPD-10847","+","WATER","-->","CPD-10844","+","PROTON"]
["RXN-9739",null,null,"(\"dimethylsulfoxide reductase\" \"NADH-dependent dimethylsulfoxide reductase\")","DMSO","+","NADH","+","PROTON","-->","dimethyl sulfide","+","NAD","+","WATER"]
["RXN-12142",null,null,"(\"epoxide hydrolase\")","12,13-epoxyoctadeca-9,15-dienoate","+","WATER","-->","12,13-dihydroxyoctadeca-9,15-dienoate"]
["RXN-12140",null,null,"(\"epoxide hydrolase\")","15,16-epoxyoctadeca-9,12-dienoate","+","WATER","-->","15,16-dihydroxyoctadeca-9,12-dienoate"]
["RXN-11275",null,null,"(\"fenchene dehydrogenase\")","CPD-12222","+","NADP","+",2,"OXYGEN-MOLECULE","+","PROTON","-->","CPD-12224","+","CARBON-DIOXIDE","+","NADPH","+","WATER"]
["RXN-2761",null,null,"(\"homogentisate solanyltransferase\")","SOLANESYL-PYROPHOSPHATE","+","HOMOGENTISATE","+","PROTON","-->","2-methyl-6-solanyl-1,4-benzoquinol","+","CARBON-DIOXIDE","+","PPI"]
["RXN-9710",null,null,"(\"iminodiacetate dehydrogenase\")","CPD-10189","+","WATER","-->","GLY","+","GLYOX","+",2,"PROTON"]
["RXN-3181",null,null,"(\"indole-3-acetic acid oxidase\")","INDOLE_ACETATE_AUXIN","+","WATER","-->","2-OXINDOLE-3-ACETIC-ACID","+",2,"PROTON"]
["RXN-9428",null,null,"(\"iso-dihydrocarvone isomerase\")","(-)-isodihydrocarvone","-->","CPD-10041"]
["RXN-4322",null,null,"(\"isoflavone-7-O-glucoside &beta;-glucosidase\" \"isoflavone-7-O-glucoside &beta;-glucosidase\")","CPD-4222","+","WATER","-->","CPD-3631","+","GLC"]
["RXN-4206",null,null,"(\"isoflavone-7-O-glucoside-6''-O-malonate malonylesterase\")","CPD-4123","+","WATER","-->","MALONATE","+","CPD-4122","+","PROTON"]
["RXN-4321",null,null,"(\"isoflavone-7-O-glucoside-6''-O-malonate malonylesterase\")","CPD-4223","+","WATER","-->","MALONATE","+","CPD-4222","+","PROTON"]
["RXN-9716",null,null,"(\"isovitexin 2''-O-rhamnoside 7-O-glucosyltransferase\")","CPD-10347","+","UDP-L-RHAMNOSE","-->","CPD-10348","+","UDP","+","PROTON"]
["RXN-11153",null,null,"(\"L-galactono-&gamma;-lactone dehydrogenase\")","CPD-330","+","an oxidized electron acceptor","-->","ASCORBATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-8383",null,null,"(\"marmesin synthase\")","CPD-8192","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8191","+","NADP","+","WATER"]
["RXN-11066",null,null,"(\"melatonin deacetylase\")","N-ACETYL-5-METHOXY-TRYPTAMINE","+","WATER","-->","CPD-12018","+","ACET","+","PROTON"]
["RXN-12490",null,null,"(\"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","CPD0-2244","+","NAD","<=>","CPD0-2123","+","NADH","+","PROTON"]
["PHENYLPCARB-RXN",null,null,"(\"phenyl phosphate carboxylase\")","PHENOL-PHOSPHATE","+","CARBON-DIOXIDE","+","WATER","<->","4-hydroxybenzoate","+","Pi","+","PROTON"]
["RXN-7242",null,null,"(\"phytase / 4-phytase\" \"phytase / 4-phytase\" \"phytase / 4-phytase\")","CPD-6741","+","WATER","-->","CPD-6742","+","Pi"]
["RXN-7246",null,null,"(\"phytase / 6-phytase\" \"phytase / 3-phytase\" \"phytase / 3-phytase\" \"phytase / 4-phytase\" \"phytase / 4-phytase\" \"phytase / 4-phytase\")","CPD-6747","+","WATER","-->","CPD-6746","+","Pi"]
["RXN-7305",null,null,"(\"phytase / 6-phytase\")","CPD-6783","+","WATER","-->","CPD-6746","+","Pi"]
["RXN-4561",null,null,"(\"pterocarpan 6a-hydroxylase\")","CPD-4462","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3942","+","NADP","+","WATER"]
["RXN-7442",null,null,"(\"pyrazole synthase\")","PYRAZOLIDINE","-->","2-PYRAZOLINE","+",2,"PROTON"]
["RXN-3483",null,null,"(\"pyruvic oxime dioxygenase\")","CPD-3344","+","OXYGEN-MOLECULE","-->","PYRUVATE","+","NITRITE","+","PROTON"]
["RXN-9276",null,null,"(\"sanguinarine reductase\")","SANGUINARINE","+","NAD(P)H","-->","DIHYDROSANGUINARINE","+","NAD(P)+"]
["FESO3OXI-RXN",null,null,"(\"sulfite:ferric ion oxidoreductase\")","SO3","+",2,"FE+3","+","WATER","<->","SULFATE","+",2,"FE+2","+",2,"PROTON"]
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["RXN-11663",{"$nulls":3},"INDOLEYL-CPD","+","GLUTATHIONE","-->","indole-3-acetonitrile-glutatione conjugate","+",2,"PROTON"]
["RXN-11940",{"$nulls":3},"intracellular S<sup>0</sup><SUB>n</SUB>","+","a thiol","-->","intracellular S<sup>0</sup><SUB>n-1</SUB>","+","a perthiol"]
["RXN-9717",{"$nulls":3},"ISOVITEXIN","+","UDP-L-RHAMNOSE","-->","CPD-10345","+","UDP","+","PROTON"]
["RXN-10816",{"$nulls":3},"keto-phenylpyruvate","+","a reduced electron acceptor","-->","CPD-7999","+","an oxidized electron acceptor"]
["RXN-12110",{"$nulls":3},"L-<i>threo</i>-tetruronate","-->","TARTRATE"]
["QUINOLINATE-SYNTHE-MULTI-RXN",{"$nulls":3},"L-ASPARTATE","+","DIHYDROXY-ACETONE-PHOSPHATE","+","OXYGEN-MOLECULE","<=>","QUINOLINATE","+","Pi","+","HYDROGEN-PEROXIDE","+",2,"WATER","+","PROTON"]
["CYSTATHIONASE-RXN",{"$nulls":3},"L-CYSTATHIONINE","+","WATER","<=>","CYS","+","HOMO-SER"]
["RXN-12862",{"$nulls":3},"L-DEHYDRO-ASCORBATE","+","WATER","-->","dehydroascorbate (bicyclic form)"]
["RXN-8491",{"$nulls":3},"L-DIHYDROXY-PHENYLALANINE","+","betalamate","-->","CPD-8671","+","WATER","+","PROTON"]
["RXN-11403",{"$nulls":3},"L-DOPACHROME","+","PROTON","-->","DIHYDROXYINDOLE","+","CARBON-DIOXIDE"]
["SPONTPRO-RXN",{"$nulls":3},"L-GLUTAMATE_GAMMA-SEMIALDEHYDE","<->","L-DELTA1-PYRROLINE_5-CARBOXYLATE","+","WATER","+","PROTON"]
["RXN-10611",{"$nulls":3},"LIOTHYRONINE","-->","CPD-11404"]
["RXN-10613",{"$nulls":3},"LIOTHYRONINE","-->","CPD-11406"]
["RXN-12034",{"$nulls":3},"LIOTHYRONINE","+","a reduced electron acceptor","-->","CPD-11396","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-8076",{"$nulls":3},"L-LACTATE","+","GTP","-->","S-PHOSPHOLACTATE","+","GDP","+","PROTON"]
["RXN-12149",{"$nulls":3},"L-rhamnose","<->","L-RHAMNOFURANOSE"]
["RXN-11042",{"$nulls":3},"L-SELENOCYSTEINE","<=>","CPD-12006"]
["RXN-11044",{"$nulls":3},"L-SELENOCYSTEINE","<=>","SELENOMETHIONINE"]
["RXN-8779",{"$nulls":3},"L-SORBOSONE","-->","CPD-9056"]
["RXN-8780",{"$nulls":3},"L-SORBOSONE","-->","CPD-9055"]
["RXN-12875",{"$nulls":3},"L-THREONATE","-->","TARTRATE"]
["RXN-10610",{"$nulls":3},"L-THYROXINE","-->","CPD-11403"]
["RXN-10612",{"$nulls":3},"L-THYROXINE","-->","CPD-11405"]
["RXN-12080",{"$nulls":3},"L-xylo-3-hexulose","+","a reduced electron acceptor","<->","SORBITOL","+","an oxidized electron acceptor"]
["RXN-12082",{"$nulls":3},"L-xylo-3-hexulose","+","a reduced electron acceptor","<->","CPD-9569","+","an oxidized electron acceptor","+",2,"PROTON"]
["RXN0-5479",{"$nulls":3},"MALONYL-COA","+","Pi","+","ADP","<=>","ATP","+","CPD-558","+","HCO3","+",2,"PROTON"]
["RXN-9127",{"$nulls":3},"MALONYL-COA","-->","CPD-9638"]
["MALTET-RXN",{"$nulls":3},"MALTOTETRAOSE","+","WATER","<=>","MALTOTRIOSE","+","GLC"]
["RXN-10795",{"$nulls":3},"mannan<sub>(n)</sub>","+","GDP-MANNOSE","<=>","mannan<sub>(n+1)</sub>","+","GDP"]
["RXN66-55",{"$nulls":3},"MEK","+",2,"ATP","<=>",2,"ADP","+","phospho-MEK"]
["RXN-7746",{"$nulls":3},"METHYLOXALO-ACETATE","+","PROTON","-->","2-OXOBUTANOATE","+","CARBON-DIOXIDE"]
["METHTRANSBARK-RXN",{"$nulls":3},"METOH","+","CPD-8","<=>","CPD-9","+","WATER"]
["RXN-11198",{"$nulls":3},"n ","CPD-11680","-->","CPD-11679"]
["RXN-11444",{"$nulls":3},"n ","melanochrome","-->","CPD-12379"]
["RXN-11810",{"$nulls":3},"n ","&beta;-L-rhamnosyl-(1,6)-&beta;-D-glucosyl-(1,6)-&alpha;-D-glucosyl-(1,2)-&beta;-D-glucuronate-(1,2)-<i>N</i>-acetyl-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-<i>N</i>-acetyl-&alpha;-D-glucosyl-diphosphoundecaprenol","-->","acetan","+","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate"]
["RXN-8380",{"$nulls":3},"n ","S<sup>0</sup>","+","CPD-846","-->","S<sub>(n+1)</sub><sup>2-</sup>","+","PROTON"]
["RXN-12351",{"$nulls":3},"n ","H+<sub>[cytosol]</sub>","-->","n ","H+<sub>[periplasmic space]</sub>"]
["FAD-RED-RXN",{"$nulls":3},"NAD(P)H","+","an oxidized flavoprotein (FAD)","-->","NAD(P)+","+","a reduced flavoprotein (FADH<sub>2</sub>)"]
["FMN-RED-RXN",{"$nulls":3},"NAD(P)H","+","an oxidized flavoprotein (FMN)","-->","NAD(P)+","+","a reduced flavoprotein (FMNH<sub>2</sub>)"]
["RXN-5802",{"$nulls":3},"NAD+<sub>[extracellular space]</sub>","-->","NAD+<sub>[periplasmic space]</sub>"]
["RXN0-5248",{"$nulls":3},"NAD+<SUB>[in]</SUB>","+","H+<SUB>[in]</SUB>","+",2,"e-","-->","NADH<SUB>[in]</SUB>"]
["RXN1F-16",{"$nulls":3},"NADP","+","INDOLE-CARBOXY-HYDRO-THIAZOLE","<=>","INDOLE-CARBOXYL-THIAZOLE","+","NADPH","+","PROTON"]
["RXN-12664",{"$nulls":3},"neopentalenolactone F","-->","neopentalenoketolactone"]
["RXN-8888",{"$nulls":3},"NH4OH","-->","AMMONIA","+","WATER"]
["RXN-1406",{"$nulls":3},"N-HYDROXYL-TRYPTAMINE","-->","(<i>E</i>)-indol-3-ylacetaldoxime","+",2,"PROTON"]
["RXN66-101",{"$nulls":3},"NICOTINE","+","WATER","-->","CPD-2748","+","FORMALDEHYDE","+",2,"PROTON"]
["RXN0-6370",{"$nulls":3},"nitrate<SUB>[out]</SUB>","+",2,"H+<SUB>[out]</SUB>","+",2,"e-","-->","nitrite<SUB>[out]</SUB>","+","H<SUB>2</SUB>O<SUB>[out]</SUB>"]
["RXN-12827",{"$nulls":3},"nitrite<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","nitrate<SUB>[in]</SUB>","+","H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-12944",{"$nulls":3},"NONAPRENYL-4-HYDROXYBENZOATE","+",5,"PROTON","-->","2-methyl-6-solanyl-1,4-benzoquinol","+","WATER"]
["RXN-11551",{"$nulls":3},"O(2),1,7,9-tetramethylurate","+","a demethylated methyl acceptor","+","PROTON","-->","O(2),1,9-trimethylurate","+","a methylated methyl acceptor"]
["RXN-11229",{"$nulls":3},"OLEATE-CPD","-->","CPD-12189"]
["RXN-9670",{"$nulls":3},"OLEOYL-COA","+","a lipid","-->","a lipid oleoyl-group","+","CO-A"]
["RXN-9017",{"$nulls":3},"ORCINOL-CPD","+","S-ADENOSYLMETHIONINE","<=>","3-methoxy 5-hydroxytoluene","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN0-6490",{"$nulls":3},"orotate<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","(<i>S</i>)-dihydroorotate<SUB>[in]</SUB>"]
["RXN0-5265",{"$nulls":3},"oxygen<SUB>[in]</SUB>","+",4,"H+<SUB>[in]</SUB>","+",4,"e-","-->",2,"H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-12162",{"$nulls":3},"PABA -CoA","-->","candicidin D"]
["R163-RXN",{"$nulls":3},"PAPS","+","WATER","<=>","APS","+","Pi"]
["RXN-11243",{"$nulls":3},"P-COUMAROYL-COA","-->","FERULOYL-COA"]
["RXN-12509",{"$nulls":3},"phenanthrene","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","(+)-<i>cis</i>-3,4-dihydrophenanthrene-3,4-diol","+","NAD"]
["PHENOLPHOS-RXN",{"$nulls":3},"PHENOL","+","Pi","-->","PHENOL-PHOSPHATE","+","WATER"]
["RXN-12489",{"$nulls":3},"PHENYLACETATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-11495","+","NAD","+","WATER"]
["RXN-11526",{"$nulls":3},"phenylmethanesulfenate","-->","lachrymatory sulfine","+",2,"PROTON"]
["RXN-12631",{"$nulls":3},"phospho<i>enol</i>pyruvate","+","&beta;-D-glucosaminyl-(1->4)-&beta;-D-glucosamine<sub>[periplasmic space]</sub>","-->","&beta;-D-glucosaminyl-(1->4)-&beta;-D-glucosamine-6-phosphate<sub>[cytosol]</sub>","+","PYRUVATE"]
["TRANS-RXN-210",{"$nulls":3},"phospho<i>enol</i>pyruvate<sub>[chloroplast stroma]</sub>","+","phosphate<sub>[cytosol]</sub>","-->","phosphate<sub>[cytosol]</sub>","+","phospho<i>enol</i>pyruvate<sub>[cytosol]</sub>"]
["RXN-11721",{"$nulls":3},"PREPHENATE","+","a reduced electron acceptor","-->","dehydroprephenate","+","an oxidized electron acceptor"]
["RXN-8258",{"$nulls":3},"PSEUDOTROPINE","-->","unknown"]
["RXN-3482",{"$nulls":3},"PYRUVATE","+","HYDROXYLAMINE","-->","CPD-3344","+","WATER"]
["RXN0-5261",{"$nulls":3},"pyruvate<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","(<i>R</i>)-lactate<SUB>[in]</SUB>"]
["RXN0-6684",{"$nulls":3},"pyruvate<SUB>[in]</SUB>","+","ammonium<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","D-alanine<SUB>[in]</SUB>","+","H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN0-5269",{"$nulls":3},"pyruvate<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","(<i>S</i>)-lactate<SUB>[in]</SUB>"]
["RXN-10132",{"$nulls":3},"QUERCETIN-337-TRISSULFATE","+","PAPS","-->","3-5-ADP","+","CPD-10894","+","PROTON"]
["RXN-10130",{"$nulls":3},"QUERCETIN-34-BISSULFATE","+","PAPS","-->","3-5-ADP","+","CPD-10893"]
["RXN-12948",{"$nulls":3},"QUINOLIN-2-OL","-->","QUINOLIN-21H-ONE"]
["RXN-11157",{"$nulls":3},"REDUCED-MENAQUINONE","+","an oxidized electron acceptor","<=>","CPD-9728","+","a reduced electron acceptor"]
["RXN-12163",{"$nulls":3},"RXN-12163"]
["RXN-12286",{"$nulls":3},"RXN-12286"]
["RXN-12287",{"$nulls":3},"RXN-12287"]
["RXN-8210",{"$nulls":3},"RXN-8210"]
["RXN-12250",{"$nulls":3},"salicyl-6-hydroxy-2-cyclohexene-on-oyl","+","glucose","-->","salicortin","+","WATER"]
["RXN-12864",{"$nulls":3},"SELENITE","+",4,"GLUTATHIONE","-->","selenodiglutathione","+","OXIDIZED-GLUTATHIONE","+",3,"WATER"]
["RXN-12865",{"$nulls":3},"selenodiglutathione","+","NADPH","-->","glutathioselenol","+","GLUTATHIONE","+","NADP"]
["RXN-11043",{"$nulls":3},"SELENOMETHIONINE","<=>","CPD-12005"]
["RXN-11064",{"$nulls":3},"Se-methyl-Se-methionine","-->","CPD-12005"]
["RXN-12731",{"$nulls":3},"Se-methyl-Se-methionine","+","PROTON","-->","DMSeP-amine","+","CARBON-DIOXIDE"]
["RXN-974",{"$nulls":3},"SER","+","2-KETOGLUTARATE","<=>","GLT","+","OH-PYR"]
["CYSSYNMULTI-RXN",{"$nulls":3},"SER","+","ACETYL-COA","+","HS","<=>","CYS","+","ACET","+","CO-A","+","PROTON"]
["RXN66-332",{"$nulls":3},"simvastatin","+","WATER","<=>","simvastatin acid","+","PROTON"]
["RXN-8908",{"$nulls":3},"S-METHYL-L-CYSTEINE","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-9277","+","HYDROGEN-PEROXIDE"]
["RXN-9981",{"$nulls":3},"S-NORLAUDANOSOLINE","+",3,"S-ADENOSYLMETHIONINE","-->","S-RETICULINE","+",3,"ADENOSYL-HOMO-CYS","+",3,"PROTON"]
["RXN-8315",{"$nulls":3},"SO3","+","PROTON","<->","HSO3"]
["RXN-10859",{"$nulls":3},"STRICTOSIDINE","-->","CPD-11775","+","CARBON-DIOXIDE","+",2,"WATER"]
["RXN-8223",{"$nulls":3},"STRICTOSIDINE-AGLYCONE","-->","421-DEHYDROGEISSOSCHIZINE"]
["RXN-12511",{"$nulls":3},"SUC","+","ITP","+","CO-A","<=>","SUC-COA","+","IDP","+","Pi"]
["R232-RXN",{"$nulls":3},"SULFOACETALDEHYDE","+","CYS","-->","CPD-418","+","WATER","+","PROTON"]
["GSCYSSYN-RXN",{"$nulls":3},"SULFO-CYSTEINE","+","GLUTATHIONE","+","WATER","<=>","CPD-921","+","SULFATE","+",3,"PROTON"]
["RXN-8861",{"$nulls":3},"TAXA-42011-DIEN-5A13A-DIOL","-->","CPD-8718"]
["RXN-8870",{"$nulls":3},"TAXA-42011-DIEN-5A13A-DIOL","<=>","10-DEACETYL-2-DEBENZOYLBACCATIN-III"]
["RXN-9930",{"$nulls":3},"TETRAHYD-CPD","+","WATER","-->","CPD-10679","+",5,"PROTON"]
["RXN-11545",{"$nulls":3},"theophylline","+","a demethylated methyl acceptor","+","PROTON","-->","3-METHYLXANTHINE","+","a methylated methyl acceptor"]
["RXN-12512",{"$nulls":3},"theophylline","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","1-methylxanthine","+","NAD(P)+","+","FORMALDEHYDE","+","WATER"]
["RXN-10752",{"$nulls":3},"TRANS-12-DCE","+","PROTON","<=>","VINYL-CHLORIDE","+","CL-"]
["RXN-2425",{"$nulls":3},"TRANS-23-DEHYDROADIPYL-COA","+","WATER","-->","3-HYDROXYADIPYL-COA"]
["RXN-1348",{"$nulls":3},"TRANS-2-HEXENOL","+","NAD","<=>","TRANS-2-HEXENAL","+","NADH","+","PROTON"]
["RXN-9149",{"$nulls":3},"TRICHLOROETHENE","+",2,"WATER","-->","CPD-9675","+",5,"PROTON"]
["RXN-9151",{"$nulls":3},"TRICHLOROETHENE","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-9674","+","NADP","+","CL-","+","PROTON"]
["RXN-9153",{"$nulls":3},"TRICHLOROETHENE","+","WATER","-->","CPD-9673"]
["RXN0-5263",{"$nulls":3},"trimethylamine <i>N</i>-oxide<SUB>[out]</SUB>","+",3,"H+<SUB>[out]</SUB>","+",2,"e-","-->","trimethylamine<SUB>[out]</SUB>","+","H<SUB>2</SUB>O<SUB>[out]</SUB>"]
["RXN-8685",{"$nulls":3},"TRP","-->","CPD-8913"]
["RXN-9316",{"$nulls":3},"TRYPTAMINE","-->","CPD-9938"]
["RXN-12487",{"$nulls":3},"TYR","+","WATER","+","OXYGEN-MOLECULE","<=>","P-HYDROXY-PHENYLPYRUVATE","+","AMMONIA","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8487",{"$nulls":3},"TYR","+","betalamate","-->","CPD-8670","+","WATER","+","PROTON"]
["RXN-9978",{"$nulls":3},"TYRAMINE","-->","DOPAMINE"]
["RXN-5821",{"$nulls":3},"TYRAMINE","-->","HYDRPHENYLAC-CPD"]
["RXN-8120",{"$nulls":3},"TYRAMINE","+","CPD-7644","-->","CPD-7645","+","Pi"]
["RXN3O-117",{"$nulls":3},"UBIQUINOL-30","+","an oxidized electron acceptor","<=>","UBIQUINONE-6","+","a reduced electron acceptor"]
["RXN-9354",{"$nulls":3},"UBIQUINONE-10","+","AMMONIA","+","WATER","-->","CPD-9613","+","CARBON-DIOXIDE","+",6,"PROTON"]
["RXN0-5309",{"$nulls":3},"UBIQUINONE-8","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","CPD-9956"]
["RXN-9357",{"$nulls":3},"UBIQUINONE-9","+","AMMONIA","+","WATER","-->","CPD-9967","+","CARBON-DIOXIDE","+",6,"PROTON"]
["RXN-11147",{"$nulls":3},"UDP-D-GALACTURONATE","-->","CPD-501"]
["RXN1F-444",{"$nulls":3},"UDP-GLUCOSE","+","CPD1F-420","-->","CPD1F-431","+","UDP","+","PROTON"]
["RXN-10787",{"$nulls":3},"UDP-GLUCOSE","+","quercetin","<=>","CPD-11684","+","UDP","+","PROTON"]
["RXN-10788",{"$nulls":3},"UDP-GLUCOSE","+","quercetin","<=>","CPD-11685","+","UDP","+","PROTON"]
["RXN-8880",{"$nulls":3},"UDP-GLUCOSE","+","CPD-9213","-->","CPD-9212","+","UDP","+",2,"PROTON"]
["RXN-9154",{"$nulls":3},"UDP-GLUCOSE","+","CPD-9673","-->","CPD-9676","+","UDP","+","PROTON"]
["RXN-8259",{"$nulls":3},"unknown","-->","CPD-8001"]
["RXN-8253",{"$nulls":3},"unknown","-->","TROPINONE"]
["RXN-44",{"$nulls":3},"URACIL","<=>","2-HYDROXY-4-CARBOXYPYRIMIDINE"]
["RXN-5",{"$nulls":3},"URACIL","-->","2-HYDROXY-4-CARBOXYPYRIMIDINE"]
["RXN0-5473",{"$nulls":3},"URATE","+",2,"WATER","+","OXYGEN-MOLECULE","<=>","S-ALLANTOIN","+","CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE"]
["RXN-11978",{"$nulls":3},"UWM6","+","OXYGEN-MOLECULE","-->","rabelomycin","+",2,"WATER"]
["RXN-9705",{"$nulls":3},"VITEXIN","-->","VITEXIN-2-O-B-L-RHAMNOSIDE"]
["RXN-7602",{"$nulls":3},"XANTHINE","+","S-ADENOSYLMETHIONINE","-->","3-METHYLXANTHINE","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12606",{"$nulls":3},"zealexin A1","-->","zealexin A2"]
["RXN-12607",{"$nulls":3},"zealexin A1","-->","zealexin A3"]
["RXN-12608",{"$nulls":3},"zealexin A1","+","an oxidized electron acceptor","-->","zealexin B1","+","a reduced electron acceptor"]

{"sheet":"Transformations","index":25,"n_rows":115,"n_cols":4,"rows_kept":115,"hidden":true}
["Biochemical Transformation","Add","Loss","Mass"]
["Parent/Isomer",null,null,0]
["Condensation/dehydration (-NH3)","H2O","NH3",0.984016]
["Aminotransferase","NH3","O",1.031634]
["hydrogenation/dehydrogenation","H2",null,2.01565]
["Oxidation with dehydrogenation","O","H2",13.979265]
["tertiary amine","N",null,14.003074]
["Methylation","CH2",null,14.01565]
["secondary amine","NH",null,15.010899]
["hydroxylation (-H)","OH","H",15.994915]
["primary amine","NH2",null,16.018724]
["Ammonia","NH3",null,17.026549]
["condensation/dehydration","H2O",null,18.010565]
["C2H2","C2H2",null,26.01565]
["Formic Acid (-H2O)","CH2O2","H2O",27.994915]
["ethyl addition (-H2O)","C2H6O","H2O",28.0313]
["Dioxygenation","O2",null,31.98983]
["H2O2","H2O2",null,34.00548]
["acetylation (-H2O)","C2H4O2","H2O",42.010565]
["Amidinohydrolase","CH4N2O","H2O",42.021798]
["Ethanolamine (-H2O)","C2H6NO","H2O",42.034374]
["CHNO","CHNO",null,43.005814]
["Carboxylation","CO2",null,43.98983]
["carbamoyl P transfer (-H2PO4)","CH4O5NP","H2PO4",44.013639]
["CHO2","CHO2",null,44.997655]
["CO2H2","CO2H2",null,46.00548]
["glyoxylate (-H2O)","C2H2O3","H2O",55.98983]
["PolyamineReactionA","C2H4N2",null,56.037448]
["Glycine","C2H5NO2","H2O",57.021464]
["acetone (-H)","C3H5O",null,57.03404]
["Polyamine Synthase","C3H7N",null,57.057849]
["acetylation (-H)","C2H3O2",null,59.013305]
["urea addition (-H)","CH3N2O",null,59.024538]
["Acetyl CoA + H2O (-CoASH)","C2H4O2",null,60.02113]
["Mevalonate-5-pyrophosphate decarboxylase ","CH2O3",null,62.000395]
["isoprene addition (-H)","C5H7",null,67.054775]
["Alanine","C3H7NO2","H2O",71.037114]
["sulfate (-H2O)","SH2O4","H2O",79.956816]
["phosphate","HPO3",null,79.966332]
["Sulphate (-H2O)","H3SO4","H2O",80.964641]
["acetotacetate (-H2O)","C4H6O3","H2O",84.02113]
["malonyl group (-H2O)","C3H4O4","H2O",86.000395]
["Choline (-H2O)","C5H14NO","H2O",86.096974]
["Serine","C3H7NO3","H2O",87.032029]
["Inorganic Phosphate","HPO4",null,95.961247]
["Proline","C5H9NO2","H2O",97.052764]
["Valine","C5H11NO2","H2O",99.068414]
["Threonine","C4H9NO3","H2O",101.047679]
["Erythose (-H2O)","C4H8O4","H2O",102.031695]
["Cysteine (-H2O)","C3H7NO2S","H2O",103.009185]
["Cysteine (-H2)","C3H7NO2S","H2",119.0041]
["Cysteine","C3H7NO2S",null,121.01975]
["cytosine (-H)","C4H4N3O",null,110.035437]
["uracil (-H)","C4H3N2O2",null,111.019453]
["Leucine","C6H13NO2","H2O",113.084064]
["Asparagine","C4H8N2O3","H2O",114.042928]
["Ornithine (-H2O)","C5H12N2O2","H2O",114.079313]
["Aspartic Acid","C4H7NO4","H2O",115.026944]
["thymine (-H)","C5H5N2O2",null,125.035103]
["Glutamine","C5H10N2O3","H2O",128.058578]
["Lysine","C6H14N2O2","H2O",128.094963]
["PolyamineReactionB","C7H16N2",null,128.131348]
["Glutamic Acid","C5H9NO4","H2O",129.042594]
["Methionine","C5H11NO2S","H2O",131.040485]
["D-Ribose (-H2O) (ribosylation)","C5H10O5","H2O",132.04226]
["adenine (-H)","C5H4N5",null,134.04667]
["Histidine","C6H9N3O2","H2O",137.058912]
["Phenylalanine","C9H11NO2","H2O",147.068414]
["guanine (-H)","C5H4N5O",null,150.041585]
["Arginine","C6H14N4O2","H2O",156.101111]
["diphosphate","H3O6P2",null,160.940489]
["monosaccharide (-H2O)","C6H12O6","H2O",162.052825]
["Tyrosine","C9H11NO3","H2O",163.063329]
["Glucuronic Acid (-H2O)","C6H10O7","H2O",176.03209]
["C6H10O6","C6H10O6",null,178.04774]
["Tryptophan","C11H12N2O2","H2O",186.079313]
["Oxidised glucuronide","C6H8O7",null,192.027005]
["Cystine","C6H10N2O3S2",null,222.013285]
["thymidine (-H2O)","C10H14N2O5","H2O",224.079708]
["uridine (-H2O)","C9H12N2O6","H2O",226.058973]
["biotinyl (-H2O)","C10H16N2O3S","H2O",226.077599]
["pyridoxal phosphate (-H2O)","C8H10NO6P","H2O",229.014011]
["palmitoylation (-H2O)","C16H32O2","H2O",238.229665]
["glucose-N-Phosphate (-H2O)","C6H13O9P","H2O",242.019157]
["biotinyl (-H)","C10H15N2O3S",null,243.080339]
["adenosine (-H2O)","C10H13N5O4","H2O",249.08619]
["guanosine (-H2O)","C10H13N5O5","H2O",265.081105]
["Sphingosine (-H2O)","C18H37NO2","H2O",281.271864]
["glutathione (-H2O)","C10H17N3O6S","H2O",289.073243]
["glutathione (-H2)","C10H17N3O6S","H2",305.068158]
["glutathione","C10H17N3O6S",null,307.083808]
["thymidine 5' monophosphate (-H2O)","C10H15N2O8P","H2O",304.04604]
["cytidine 5' monophsophate (-H2O)","C9H14N3O8P","H2O",305.041289]
["uridine 5' monophosphate (-H2O)","C9H13N2O9P","H2O",306.025305]
["2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase ","C9H14N3O8P",null,323.051854]
["adenylate (-H2O)","C10H14N5O7P","H2O",329.052522]
["Adenosine 5'monophosphate (-H2O)","C10H14N5O7P","H2O",329.052522]
["disaccharide (-H2O)","C12H22O12","H2O",340.100565]
["Guanosine 5- monophosphate (-H2O)","C10H14N5O8P","H2O",345.047437]
["deoxythymidine 5' diphosphate (-H2O)","C10H16N2O11P2","H2O",384.012372]
["cytidine 5' diphosphate (-H2O)","C9H15N3O11P2","H2O",385.007621]
["uridine 5' diphosphate (-H2O)","C9H14N2O12P2","H2O",385.991637]
["Adenosine 5'-diphosphate (-H2O)","C10H15N5O10P2","H2O",409.018854]
["Guanosine 5- diphosphate (-H2O)","C10H15N5O11P2","H2O",425.013769]
["trisaccharide (-H2O)","C18H32O16","H2O",486.158475]
["CoASH (-h2o -C4H4O5)","C17H30N7O10P3S",null,617.098775]
["CoASH (-glycine)","C19H31N6O14P3S",null,692.083186]
["Trypanothione (-H2O)","C27H49N9O10S2","H2O",705.293818]
["Trypanothione (-H2)","C27H49N9O10S2","H2",721.288733]
["Trypanothione","C27H49N9O10S2",null,723.304383]
["CoASH (-H2CO2)","C20H34N7O14P3S",null,721.109735]
["co-enzyme A (-H2O)","C21H36N7O16P3S","H2O",749.10465]
["Thyroxine (-H2O)","C15H11NO4I4","H2O",758.676136]
["HMG-CoA reductase ","C21H32N7O16P3S",null,763.083915]
["co-enzyme A (-H)","C21H35N7O16P3S",null,766.10739]