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[237.846975355666,737.372161865234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38900.48828125,40625.80078125,60828.828125,6964.38623046875,0,0,0,0,5563.6455078125,0,10121.8056640625,0,0,0,0,0,0,0,759,"potential bp|S34 isotope #1",0.941472521743543,null,60828.828125,"p2007",0.8752342669503316]
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[187.902008301444,736.525248209635,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47529.87890625,43162.75390625,35712.6875,37876.97265625,45192.65625,37045.92578125,42411.09375,34549.46484375,36646.66015625,40542.265625,38926.5546875,19330.359375,0,0,0,0,0,0,759,"potential bp|S34 isotope #1",0.943336808313901,null,47529.87890625,"p2013",0.8656802282947708]
[245.860381113613,737.000086466471,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41336.73828125,38440.890625,38226.06640625,17918.322265625,20369.693359375,19295.962890625,17966.173828125,16059.19140625,19372.033203125,17497.68359375,20447.8984375,3926.93579101562,0,0,0,0,0,0,759,"potential bp|S34 isotope #1",0.930221979473347,null,41336.73828125,"p2018",0.9828355371499834]
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[135.902013741322,737.151326497395,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,152826.75,174070.734375,222225.515625,49893.16015625,53454.87109375,39860.27734375,51618.01953125,49924.734375,61640.0703125,46608.27734375,65930.9375,39054.03515625,0,0,0,0,0,0,13,"potential bp",0.967013467707778,null,222225.515625,"n111",0.9970133163935636]
[247.905356880269,735.976350672104,0,0,0,0,0,0,0,7252.05322265625,0,0,0,0,0,0,0,0,0,5315.166015625,0,8389.189453125,5631.720703125,192579.328125,201151.34375,206916.09375,95268.34375,105241.6328125,109711.125,116551.484375,115903.4609375,131137.640625,123712.5234375,114698.8125,73303.6328125,0,0,0,6303.5185546875,0,0,13,"potential bp",0.974581264976212,null,206916.09375,"n112",0.9253569395056424]
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[98.9804198922328,736.617167154947,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,83182.2734375,82395.5703125,139583.0625,32394.890625,31231.296875,31205.783203125,31783.576171875,30105.525390625,40431.58984375,40321.4921875,38846.30859375,19518.037109375,0,0,0,0,0,0,13,"bp|C13 isotope #1",0.957211146971417,null,139583.0625,"n116",0.9900889925892679]
[198.815473391833,736.454671223958,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,69578.015625,98748.1796875,128393.4140625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp",0.905975950649147,null,128393.4140625,"n117",0.9084058387228839]
[287.89793371479,736.519917805989,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,126079.2890625,124115.9453125,126353.609375,61952.2265625,68506.4296875,77000.765625,81905.7890625,67175.7890625,63726.25390625,88128.8046875,68150.21875,47021.0703125,0,0,0,0,0,0,13,"potential bp",0.968128945017433,null,126353.609375,"n118",0.9172799751745524]
[183.930825282669,736.300420125325,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,100201.015625,88946.9296875,110954.75,47210.2734375,49270.0078125,63783.87890625,48165.515625,45322.84375,51128.84375,56397.6015625,52055.5625,38564.82421875,0,0,0,0,0,0,13,"potential bp",0.93877071527451,null,110954.75,"n119",0.9436979276106578]
[121.956126101752,736.999837239583,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,93291.4453125,85056.4609375,106924.015625,35840.03125,44654.2421875,33446.64453125,54759.234375,36366.14453125,48449.52734375,46521.9609375,45260.078125,20521.86328125,0,0,0,0,0,0,13,"potential bp",0.955219627885666,null,106924.015625,"n120",0.9642360992039811]
[199.8997619463,737.046005249023,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68057.734375,74936.3671875,98605.734375,0,12231.2783203125,0,12438.9267578125,0,12987.7685546875,7933.234375,13428.876953125,0,0,0,0,0,0,0,13,"potential bp",0.940411683112542,null,98605.734375,"n121",0.9535942749288827]
[170.841397708711,736.5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,51005.484375,55586.0390625,98277.8359375,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.894646499868056,null,98277.8359375,"n122",0.9052367982254107]
[120.954313668983,736.911855844351,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4161.12255859375,0,0,0,92086.15625,76740.9921875,66050.09375,35231.7265625,36974.73046875,35025.7734375,43305.19921875,39190.8671875,49061.61328125,38603.31640625,57294.18359375,46577.01953125,0,0,0,0,0,0,13,"potential bp",0.92074207494243,null,92086.15625,"n123",0.8965946877506753]
[196.818258263467,737.65576171875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,59286.4140625,72067.28125,90450.2109375,6084.8515625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp",0.906848958107481,null,90450.2109375,"n124",0.9172787075471388]
[168.844185719264,738.032348632812,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41997.34765625,45733.25,87836.3828125,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp",0.9214091969332,null,87836.3828125,"n125",0.8991758474465333]
[239.892284349239,736.888519287109,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47228.21875,58564.21875,78857.84375,0,0,0,0,7108.85546875,0,0,0,0,0,0,0,0,0,0,13,"potential bp",0.939300828092498,null,78857.84375,"n126",0.9180868507244253]
[77.9661334108365,736.743835449218,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,75375.9375,77822.3671875,77469.390625,30825.220703125,28103.18359375,38806.09375,33832.453125,26183.05078125,30179.611328125,45543.17578125,37026.82421875,24394.794921875,0,0,0,0,0,0,13,"fragment?",0.951451341120392,null,77822.3671875,"n127",0.9593081897599156]
[133.927911431169,736.944259643554,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39496.26953125,48648.65234375,74423.640625,0,0,0,0,0,0,0,6615.0361328125,0,0,0,0,0,0,0,13,"potential bp",0.916528393929807,null,74423.640625,"n128",0.9165888059051545]
[393.862347838581,735.691497802734,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,71975.28125,63533.25,62321.83984375,32506.453125,39720.73046875,54413.89453125,38196.328125,34439.21875,35289.05078125,44315.1484375,50185.90234375,26067.28125,0,0,0,0,0,0,13,"potential bp",0.945340956598328,null,71975.28125,"n129",0.8878057276156568]
[249.902534025256,737.606755574544,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,65207.3671875,67297.65625,71626.421875,31272.5234375,32599.408203125,46136.15234375,39594.1875,38307.2265625,40486.61328125,49449.28515625,49350.20703125,26231.7109375,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.94798528275195,null,71626.421875,"n130",0.9116632699864952]
[201.896771730075,736.318005371093,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46485.09375,51239,70870.296875,0,0,0,7287.0634765625,0,0,0,13907.5537109375,0,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.928431198767949,null,70870.296875,"n131",0.9325100144942318]
[241.888844434401,736.423722700639,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,54639.25,51116.9609375,66319.4140625,11528.455078125,12692.25,6706.41845703125,7237.5966796875,0,17583.658203125,6439.794921875,18156.3125,11476.6201171875,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.937708462351022,null,66319.4140625,"n132",0.9750890886494611]
[143.938075042476,736.860422770182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43618.0234375,57948.17578125,65656.8671875,19307.736328125,25575.814453125,24457.716796875,20885.767578125,27588.533203125,23406.1953125,31170.646484375,30343.4296875,20441.466796875,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.907645961046656,null,65656.8671875,"n133",0.9616802647619717]
[137.899038431546,738.433583577474,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,53972.75390625,63797.4296875,59432.39453125,19646.45703125,14440.3212890625,13156.41796875,15826.76953125,14997.8076171875,24756.24609375,19032.146484375,26580.39453125,18644.345703125,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.917474135403269,null,63797.4296875,"n134",0.9784281783583114]
[200.812512300324,738.574340820312,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45993.94140625,40245.05859375,59849.8125,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.870194143108575,null,59849.8125,"n135",0.9130186520546716]
[161.948677333659,735.21824645996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37122.125,48505.94140625,56043.65625,24579.6484375,16969.580078125,18937.77734375,22196.046875,17380.654296875,18001.7265625,23371.330078125,20200.4609375,18488.197265625,0,0,0,0,0,0,13,"potential bp",0.948297858560516,null,56043.65625,"n136",0.9680304223346253]
[83.9614335192657,741.155076246995,4970.49755859375,7864.03466796875,5632.95849609375,7404.17724609375,5920.18310546875,6187.0615234375,4675.919921875,7425.9111328125,11198.30078125,6322.0166015625,5972.115234375,4573.42138671875,5506.13720703125,11687.6796875,6535.52001953125,7546.69482421875,5751.84814453125,5874.2216796875,5789.486328125,5489.6484375,11355.5,46119.9140625,31122.630859375,55447.98046875,15938.8486328125,15610.2060546875,6600.1884765625,11809.9765625,12642.74609375,12264.71875,9108.6728515625,26695.837890625,14146.685546875,5640.72900390625,4976.9638671875,6358.0654296875,6870.23876953125,4875.13134765625,6321.7744140625,13,"methylation (-H2O)",0.852924049165375,null,55447.98046875,"n137",0.9378979807399656]
[211.939046610129,736.978083292643,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,54001.59375,55023.30078125,50377.5625,19201.853515625,29848.205078125,35728.453125,36899.75390625,37905.66796875,37718.3515625,34970.6328125,33215.53125,44181.08984375,0,0,0,0,0,0,13,"potential bp",0.911766951425712,null,55023.30078125,"n138",0.8640006496748933]
[347.853083416235,737.333170572916,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35104.61328125,31402.1640625,51716.4609375,6593.46630859375,0,0,0,0,7746.66796875,0,7272.43994140625,0,0,0,0,0,0,0,13,"potential bp",0.873371349209729,null,51716.4609375,"n139",0.9388364082774896]
[100.977532269131,737.448420206705,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37771.78515625,39233.33203125,47569.55859375,13008.44921875,12788.3662109375,16006.4013671875,12920.302734375,13325.630859375,17002.224609375,8599.11328125,15786.064453125,5172.12646484375,0,0,0,0,0,0,13,"potential bp|C13 isotope #1",0.916675797740243,null,47569.55859375,"n140",0.9903885120890119]
[131.964636617293,736.823181152343,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31989.740234375,28172.513671875,45215.3671875,13676.2861328125,11958.251953125,15036.5185546875,16811.248046875,17118.5625,22835.548828125,0,14330.005859375,13864.0751953125,0,0,0,0,0,0,13,"+/-H2S (sulfur compounds)",0.866500924566413,null,45215.3671875,"n141",0.9466488898693238]
[219.948359366089,736.255144391741,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34939.0078125,43660.56640625,40655.6328125,0,6796.72509765625,0,6373.88623046875,0,0,15987.45703125,11904.263671875,0,0,0,0,0,0,0,13,"potential bp",0.867742340371461,null,43660.56640625,"n142",0.9344209785533679]
[175.916752433228,737.343170166015,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26140.365234375,14509.3291015625,40477.3359375,6314.13232421875,0,0,0,0,14812.4375,0,15190.5234375,0,0,0,0,0,0,0,13,"potential bp",0.924450107496855,null,40477.3359375,"n143",0.8974105841547428]
[135.925006658959,737.523010253906,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20747.771484375,33885.16796875,39885.60546875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp|S34 isotope #1",0.834808159572783,null,39885.60546875,"n144",0.9030144023887245]
[172.838839152489,738.574340820312,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26939.52734375,20509.208984375,38355.671875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp|N15 isotope #1",0.851871451718429,null,38355.671875,"n145",0.9069776664906456]
[177.833367897413,736.595662434895,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26993.39453125,22002.654296875,33851.48828125,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,"potential bp",0.808628979046965,null,33851.48828125,"n146",0.9111997268997182]
[101.978427683644,737.781632856889,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27516.078125,25511.0703125,30640.638671875,13534.94140625,5353.41748046875,5840.33544921875,6677.4921875,11030.8544921875,12328.8271484375,0,8180.53759765625,6471.81396484375,0,0,0,0,0,0,13,"potential bp|O18 isotope #1",0.90566106234364,null,30640.638671875,"n147",0.9648507466399978]
[490.285031013261,197.477076212565,1360263.5,4724109,506302.25,2457347.5,2930411.25,846643.4375,3251696,2988489.25,{"v":10038217,"d":"1.00E+07"},1705332.875,3620058.25,7542154,3411607,3374501.5,1631966.875,8811398,3706977.25,{"v":10716502,"d":"1.07E+07"},5139613.5,1254095.875,1316437.375,280743.9375,2119663,3536751.25,3302700.5,3029527,3078416.25,3185363.75,3017202.5,3366827.5,3608224,4188203,2146278.75,1892566.5,2804230.75,4529747.5,953501.4375,1918857,5530399,14,"bp",0.981289045625459,1,10716502,"n148",1.0000000000000002,"490:100_491:31"]
[491.288505976103,197.364359146509,432691.5625,1467756,172271.4375,754940.9375,867718.25,293911.625,973769.0625,967412.1875,3080952.75,517088.875,1029494.875,2338888.75,1060661.25,1036918.75,528145.8125,2738711.25,1099669.375,3305499.25,1563666.375,390643.15625,364717.375,76340.0859375,609704.0625,1085772,963703.8125,933296.25,952831.75,986540.0625,949646.125,1085608.625,1069403.875,1266322.375,651019.125,582274.125,888739.3125,1456524,285928.53125,604191.875,1719678.625,14,"bp|C13 isotope #1",0.975791245560397,null,3305499.25,"n149",0.9991802121771352]
[492.291539044193,197.196588369516,82691.1640625,272710.9375,32396.296875,143004.4375,163421.453125,53881.25390625,182379.703125,180500.71875,510863.625,98858.1484375,191994.140625,431398.90625,201122.9375,193491.515625,99365.921875,504326.21875,195699.109375,565617.6875,269369.125,65995.0546875,71891.65625,16175.4697265625,111877.984375,201855.578125,163053.796875,175558.703125,153806.234375,159220.359375,163624.609375,201067.125,200204.796875,246816.140625,111803.3671875,108807.75,167612.890625,272147.28125,53436.1015625,101002.8203125,280456,14,"bp|C13 isotope #2",0.954957892347905,null,565617.6875,"n150",0.9947554258035753]
[250.156929532371,226.999718690529,446748.4375,882291.625,145792.9375,392096.65625,85995.359375,1807595.125,351570.125,307704.84375,914235.6875,105364.8125,930570.1875,410065.59375,7263842.5,3013221,132945.90625,3925721.5,459280.25,236626.78125,445979.53125,1466448,8981222,642681.9375,115233.671875,1980868.375,1507360.375,1680542.875,1453216.125,1502501.625,1756691.25,1825241.625,2317078,2853258.5,1030779.5,328489.84375,408829.75,336367.28125,346847.25,126367.953125,1261194.5,15,"bp",0.984284470113694,1,8981222,"n151",0.9999999999999999,"250:100_251:18"]
[251.160232525058,226.919735628015,119816.28125,183890.828125,0,38402.39453125,27170.32421875,315879.90625,84424.3359375,44929.171875,188712.046875,16130.0703125,155001.609375,39529.83984375,1197437.625,458501.09375,0,665051.875,95902.765625,0,62963.7890625,263684.375,1605297.375,74614.0234375,0,378535.21875,311907.6875,299354.78125,256913.546875,334800.53125,310784.21875,323009,389391.6875,491362.75,194483.765625,73379.8671875,62355.5859375,22997.802734375,47199.83203125,0,221732.9375,15,"bp|C13 isotope #1",0.957943691720877,null,1605297.375,"n152",0.9956553878246428]
[144.11506093303,253.364204993614,2405976.25,2630376.75,1964844.75,3967098.25,2013486.75,2521185.25,2179138,1756003.375,2121754.5,1933424,2254859.25,2775115,2977461.5,2524568.5,3117090.5,4509843.5,2862147.25,2674883.25,5848251,6072751.5,4995208,7121355,5663607,5802548.5,7302144,6786983,6757175,6370131,6491291,7461890,7766729,6951242.5,3203620.5,6965266,6554739.5,7087970.5,5168928.5,4625015.5,4015960.75,16,"bp",0.982628002173334,1,7766729,"n153",0.9999999999999999,"144:100_145:8"]
[145.118431335527,253.239975366836,207813.296875,229225.203125,169206.53125,328470.0625,170960.765625,229827.078125,197648.203125,159153,183955.703125,166376.359375,190387.484375,243834.171875,271670.71875,233970,258643.640625,387735.125,236697.15625,265759.8125,495291.40625,516569.46875,478197.90625,643027,502500.9375,503967.4375,599999.0625,579568.75,562590.75,539331.625,555809.8125,653389.0625,658555.625,565084.8125,283661.84375,617126.5,573314.4375,572912.875,463176.34375,381673.34375,358004.34375,16,"bp|C13 isotope #1",0.975296705465151,null,658555.625,"n154",0.9952982071491142]
[142.099483353301,257.486460367838,68689.015625,64036.328125,40300.25,78537.546875,40314.203125,69956.546875,38030.8671875,47174.90625,38540.64453125,64490.9296875,65131.6328125,63544.59765625,53991.98046875,57279.04296875,53175.9453125,97975.7265625,62929.00390625,44010.72265625,162857.484375,116411.109375,104949.203125,136238.359375,115753.2265625,113323.5546875,134982.453125,124148.421875,137107.828125,119915.8359375,107802.1171875,140219.265625,182018.421875,161308.5625,55584.96875,183001.828125,139132.703125,99522.3046875,50645.37109375,55876.9375,68231.9375,16,"double bond",0.974009038217572,null,183001.828125,"n155",0.8886752735863052]
[198.038058667741,250.2849127728,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25208.09375,33244.2890625,26534.6640625,31089.6953125,45801.20703125,34417.76953125,67875.53125,43897.2890625,39027.125,41319.99609375,43348.59375,44089.0546875,57402.796875,43001.44140625,52739.6875,65216.53125,76214.234375,36031.375,46366.33203125,34246.328125,0,37315.32421875,53060.44921875,32080.3671875,16,"potential bp",0.916027204001147,null,76214.234375,"n156",0.8114625288519681]
[278.191587706718,1442.77282714843,6764881,6781408,5905369.5,6848734.5,6173665.5,7076845,6540467,6874861.5,6438190,6840034.5,6074808.5,6727018.5,6453297,6711279.5,6492980,6705573,6417215,6741837,6938451,6316517,5828014.5,7294412.5,6428735,6426491.5,5936588.5,5872899,6106887.5,6197829.5,6664307,5937582.5,7063404.5,6052997,5957930.5,6018335,7370532.5,6662075.5,6716110.5,6601377,6392216.5,17,"bp",0.983560290240298,1,7370532.5,"n157",1,"278:100_306:50_118:28_320:18_279:15_293:12_307:8"]
[306.223175659306,1442.37333170572,3375009,3111515.25,2838656.5,3296943.75,2934515,3478660,3198678.5,3162154.5,3227116.25,3061660,2791971,3511031,3131925.75,3057999.25,3135353,3434270,3239285.25,3337561.25,3687898.5,3061345.25,2882004.5,3618752.25,2907579.75,3010054,2669106.75,3094420.25,3003872.75,2797945.5,3349858.75,3196092,3301304,3155555,2981060.5,3053610.5,3647747.5,3335437.75,3301205.75,3243789.75,3246158,17,"304.21+H2",0.994217821994235,null,3687898.5,"n158",0.7757836450700092]
[117.93585491344,1437.05820875901,1541234,1613403.375,1822789.75,1436999.5,1140980.75,1141848.125,1554185.875,1558669,1519914.75,1820181.125,1856619.75,1491849.5,1608920.5,1806454.875,1844570.25,1891824.25,1584744.625,1604042.375,1495933.875,1652568.875,1742045.875,1376523.5,1587763.125,1670571.75,2045738.375,1707753.625,1672736.875,1616616.375,1685599.625,1798449.625,1522189.25,1413505.125,1740423.625,1788581.875,1794198.25,1394795.25,1483326.875,1469374,1507075.5,17,"fragment?",0.983877586309552,null,2045738.375,"n159",-0.3693147377068851]
[320.238790160792,1442.05744190705,1155047.125,1158756,1121436.375,1224214.375,1099082.75,1249528.375,1180135.125,1117601.125,1095158.375,1102988.5,1038700.875,1319789.25,586591.625,1139970.75,1124408.25,1248346.125,1246012.5,1208797.375,1285233.75,1159324,1078538.25,643900.75,1153527,1107159.875,1070939.625,1094329.375,1133487.875,1133078.25,1219091,1157853.625,1222378,1150011,1086502,1218223.125,1355517.5,1254560.875,1239477.625,1199563,1193702.875,17,"propylation",0.988828213708612,null,1355517.5,"n160",0.1337923100922044]
[279.195082605931,1442.96360426682,1016654.4375,1030163.0625,890226.4375,930258.8125,927290.6875,1032430.6875,1007208.3125,993951.125,916111.875,1008047.5625,446699.90625,987977.9375,914777.75,1016600.5,956123.625,936495.1875,904559.8125,1091972.375,1060676.5,968239.4375,889767.125,470348.125,911136.125,915020.4375,884303.3125,913882.375,904815.8125,899691.75,970132.375,873291.9375,1030235.5,891137.25,906976.9375,911159.5,1142228.375,948457.1875,959425.3125,1048920.875,973780.5,17,"bp|C13 isotope #1",0.98842831122483,null,1142228.375,"n161",0.28977310455262384]
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[163.908608827912,775.169921875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34250.015625,43841.1484375,36554.3984375,10890.25,15433.7021484375,17009.9140625,16012.955078125,16951.8125,6489.58251953125,18914.384765625,15653.2861328125,6080.24365234375,0,0,0,0,0,0,66,"2M+Na",0.866796978353993,null,43841.1484375,"n467",0.9669791436114018]
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[582.341089929187,274.607246398925,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146451.828125,118116.59375,109180.0390625,0,0,0,26162.478515625,0,8548.5673828125,14249.578125,16392.369140625,0,0,22587.23828125,0,0,0,0,0,0,0,68,"potential bp",0.940267856209913,null,146451.828125,"n479",0.9842589380237823]
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[218.105169635728,269.816271695223,0,0,0,0,0,0,0,11526.697265625,0,0,0,0,0,0,0,0,0,0,103309.2578125,91229.25,87817.9296875,0,0,0,17287.359375,0,15969.513671875,0,18082.169921875,32214.55078125,20619.388671875,0,14411.892578125,0,0,14727.7392578125,0,0,0,68,"fragment?",0.911776322655697,null,103309.2578125,"n482",0.970967791744607]
[152.050630780095,274.148626327514,0,0,0,0,0,0,0,0,0,0,0,0,0,6879.7041015625,0,0,0,0,66495.4921875,63873.07421875,50849.7578125,7038.2919921875,6648.3310546875,0,7018.23291015625,14336.5361328125,7816.26171875,7245.6162109375,17161.958984375,16106.802734375,12898.287109375,19616.212890625,13870.916015625,0,0,0,0,0,6606.21337890625,68,"fragment?",0.934678290872386,null,66495.4921875,"n483",0.9787108409814013]
[199.092855276448,272.398525840357,0,0,0,0,0,0,0,0,0,0,15847.8935546875,12483.037109375,0,16974.578125,0,13957.6298828125,0,0,54838.78515625,62965.5390625,37410.64453125,11709.416015625,0,8274.435546875,9139.759765625,7651.755859375,9114.5341796875,12783.794921875,15135.7548828125,11840.97265625,9272.7109375,28335.75390625,14392.103515625,0,0,0,0,0,6424.30322265625,68,"fragment?|C13 isotope #1",0.912796360609932,null,62965.5390625,"n484",0.9091095604093877]
[284.081557788898,271.020397949218,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,51626.1171875,56477.5390625,46982.83984375,0,0,0,0,0,0,0,0,6959.150390625,0,0,5831.19482421875,0,0,0,0,0,0,68,"fragment?",0.94481486687606,null,56477.5390625,"n485",0.9765966472838038]
[178.066721991924,273.147471708409,0,0,0,0,0,0,7446.57568359375,0,0,0,0,0,5857.89404296875,10965.982421875,0,0,0,6508.79052734375,54224.83984375,47925.765625,52946.84375,0,7852.193359375,0,6477.74169921875,0,14696.2958984375,8792.2197265625,7669.28955078125,15369.767578125,23391.984375,14761.2373046875,8198.3134765625,0,8204.091796875,0,0,0,0,68,"fragment?",0.938896475899719,null,54224.83984375,"n486",0.9534276584477593]
[265.139604002729,271.355667114257,0,0,0,0,0,0,0,9706.171875,0,0,0,0,0,0,0,0,0,0,36923.921875,25739.564453125,24025.091796875,0,0,0,0,0,0,0,0,0,0,0,0,0,13169.103515625,0,0,0,6535.689453125,68,"fragment?|C13 isotope #1",0.825574230387188,null,36923.921875,"n487",0.8972365639586942]
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["PROCESSING STEPS:",null,null,"IDEOM SETTINGS:",null,"?HELP?",null,"STUDY GROUP INFORMATION:",{"$nulls":5},"IDENTIFICATION CONFIDENCE:",null,null,"NORMALISATION:",null,"Signal Checker:",null,"Internal Standards:",{"$nulls":10},"HYPERLINK DETAILS: (for column H on results sheets)"]
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[{"$nulls":3},"Method (file type):",{"$f":"\"mzXML\"","v":"mzXML"},null,null,"Sample","2nd set:","FBD2",3,3,null,{"$f":"CONCATENATE(\"Calculated RT within \",ROUND(E24,0),F24)","v":"Calculated RT within 50%"},7,null,"FBD1_02",null,656394617.0649414,50396.53515625,{"$nulls":11},"searchmass",null,1,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"ppm:",{"$f":"2","v":2},null,null,"Sample","3rd set:","FBD3",3,6,{"$nulls":4},"FBD1_03",null,654322578.46875,50503.96875,{"$nulls":11},"Formula",null,null,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"peak width (min):",{"$f":"5","v":5},"seconds",null,"Sample","4th set:","FBD3_2",3,9,null,"ID-dependent rejection",null,null,"FBD2_01",null,758451734.1464844,55973.453125,{"$nulls":11},"Metabolite",null,null,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"peak width (max):",{"$f":"100","v":100},"seconds",null,"Sample","5th set:","FBD4",3,12,null,"Xenobiotics",4.5,null,"FBD2_02",null,614207774.1357422,46164.703125,{"$nulls":11},"sRT"]
[{"$nulls":3},"S/N threshold:",{"$f":"3","v":3},null,null,"Sample","6th set:","JS_0",3,15,null,"RT outside window",3,null,"FBD2_03",null,696051697.6132812,53936.8515625,{"$nulls":11},"cRT"]
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[{"$nulls":3},"Prefilter (intensity):",{"$f":"1000","v":1000},null,null,"Sample","8th set:","Na_0",3,21,null,"Peak-dependent rejection",null,null,"FBD3_02",null,723310829.0429688,54482.5234375,{"$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},null,null,"QC","9th set:","Pooled",9,24,null,"Below intensity filter",0.5,null,"FBD3_03",null,743425172.8754883,56667.99609375,{"$nulls":11},"DB","KEGGid#",{"$f":"MATCH(AG11,AF12:AF26,0)+INDEX(AH12:AH26,MATCH(AG11,AF12:AF26,0))","v":3},{"$f":"OFFSET(AH11,MATCH(AG11,AF12:AF28,0),1)","v":"http://www.genome.jp/dbget-bin/www_bget?"}]
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[{"$nulls":3},"mzMatch",{"$nulls":3},"Sample","11th set:","Sv_0",3,36,null,"Shoulder/duplicate peak",0.2,null,"FBD3_05",null,1303538584.8217773,71813.9453125,{"$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:",{"$nulls":4},"common adducts/fragments/isotopes",0.1,null,"FBD3_06",null,1378167725.2939453,77311.296875,{"$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:",{"$nulls":4},"not more than blank control",0,null,"FBD4_01",null,706395482.800293,57545.59375,{"$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},"FBD4_02",null,770463787.607666,58724.45703125,{"$nulls":11},"HMDBID#",null,null,"http://www.hmdb.ca/metabolites/"]
[{"$nulls":3},"Noise filter (codadw):",{"v":0.8,"d":"0.80"},{"$nulls":3},"15th set:",{"$nulls":4},"Confidence modifiers","add",null,"FBD4_03",null,693307937.4316406,56972.5,{"$nulls":11},"MetacycID#",null,null,"http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object="]
[{"$nulls":3},"Intensity filter (LOQ):",1000,{"$nulls":3},"16th set:",{"$nulls":4},"Preferred DB",1,null,"JS_01",null,1021563129.9140625,73801.5390625,{"$nulls":11},"CAS#",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"Minimum detections #",3,{"$nulls":3},"17th set:",{"$nulls":4},"Related peak (mzMatch)",-2,null,"JS_02",null,724993617.1472168,61202.30078125,{"$nulls":11},"CHEBI#",null,null,"http://www.ebi.ac.uk/chebi/searchId.do?chebiId="]
[{"$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,null,"JS_03",null,979478790.2888184,67585.78125,{"$nulls":11},"METLIN#",null,null,"http://137.131.20.83/metabo_info.php?molid="]
[{"$nulls":8},"19th set:",{"$nulls":7},"La_01",null,991482244.2631836,96729.0703125,{"$nulls":11},"InchiKEY",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"IDEOM",{"$nulls":4},"20th set:",{"$nulls":4},"STATISTICS:",null,null,"La_02",null,851846118.3671875,85324.5,{"$nulls":11},"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:",{"$nulls":7},"La_03",null,894708734.2470703,84012.296875,{"$nulls":11},"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:",{"$nulls":4},"Minimum detectable intensity:",1000,null,"Na_01",null,787034258.5771484,67751.9375,{"$nulls":11},"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:",{"$nulls":4},"Statistical P-value:",0.05,null,"Na_02",null,773145638.4858398,67182.34375,{"$nulls":11},"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",null,"Na_03",null,882248855.8222656,73385.0625,{"$nulls":11},"Wikipedia",null,-20,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"RT window for complex adducts:",{"$f":"0.5","v":{"v":0.5,"d":"0.50"}},"min",null,null,"25th set:",{"$nulls":7},"pooled_07",null,928246817.4204102,70993.1875,{"$nulls":11},"BioCyc",null,-21,"http://biocyc.org/substring-search?object="]
[{"$nulls":3},"RT window for Duplicatepeaks:",{"$f":"1","v":{"v":1,"d":"1.00"}},"min",null,null,"26th set:",{"$nulls":7},"pooled_08",null,903386299.2578125,67963.6953125,{"$nulls":11},"KEGG",null,-22,"http://www.genome.jp/dbget-bin/www_bfind_sub?dbkey=compound&keywords="]
[{"$nulls":3},"RT window for Shoulderpeaks:",{"$f":"2","v":{"v":2,"d":"2.0"}},"min",null,null,"27th set:",{"$nulls":7},"pooled_09",null,911601443.6928711,71996.859375,{"$nulls":11},"ColumnG","Chemspider",null,{"$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":7},"pooled_10",null,923361307.3017578,70889.6171875,{"$nulls":11},"Pathos Server:",null,null,"http://motif.gla.ac.uk/Pathos/index.html "]
[{"$nulls":3},"Intensity limit Duplicatepeaks:",1,"%",null,null,"29th set:",{"$nulls":4},"STUDY NAME",null,null,"pooled_11",null,937048045.4692383,74453.1015625,{"$nulls":11},"MetexploreServer:",null,null,"http://metexplore.toulouse.inra.fr/metexploreJoomla/metexplore/mapCompoundsById.php"]
[{"$nulls":3},"r2 limit for duplicatepeaks",0.99,{"$nulls":3},"30th set:",{"$nulls":7},"pooled_12",null,1044536033.5712891,82740.7265625,{"$nulls":11},"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":39},{"$nulls":3},"Enter study name here...",null,null,"pooled_13",null,1120644626.602539,86979.0234375,{"$nulls":11},"iPath Server:",null,null,"http://pathways.embl.de/iPath2.cgi#"]
[{"$nulls":8},"groupcount",{"$f":"COUNTIF($K$3:$K$32,\">0\")","v":11},{"$nulls":6},"pooled_14",null,1206837836.4194336,90911.0859375,{"$nulls":11},"GOLM search:",null,null,"http://gmd.mpimp-golm.mpg.de/analysisinput.aspx?autoStart=true&AlkaneRetentionIndexGcColumnComposition=none&spectrum="]
[{"$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$32,\"Exclude\")","v":10},{"$nulls":6},"pooled_15",null,640485424.0888672,61761.01171875]
[{"$nulls":3},"Double-charge","-","-",{"$nulls":7},"MS mode:","Mass Resolution:",null,"Si_01",null,600313131.1821289,48104.01171875]
[{"$nulls":3},"-","-","-",{"$nulls":10},"Si_02",null,801464279.3823242,57509.80078125]
[{"$nulls":3},"User-defined adduct mass:",{"$nulls":9},"LCMS (ESI)","High",null,"Si_03",null,920340823.5756836,55365.828125]
[{"$nulls":6},12,{"$nulls":9},"Sv_01",null,833804578.8837891,56266.44921875]
[{"$nulls":3},"Program Locations:",{"$nulls":12},"Sv_02",null,787879914.9140625,54450.1484375]
[{"$nulls":3},"R:","C:\\R\\R-3.5.1\\bin\\x64\\Rgui.exe",{"$nulls":11},"Sv_03",null,810148899.109375,61969.87890625]
[{"$nulls":3},"Xcalibur:","C:\\Xcalibur\\system\\programs\\QualBrowser.exe"]
[{"$nulls":3},"Converter:","C:\\Pwiz\\msconvert.exe"]
[{"$nulls":3},"Computer speed/cores:","fast",4]
[{"$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":9,"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",{"$nulls":4},"Humancyc"]
[150,69.05785,"C4H7N","Isobutyronitrile",null,6.126129601193583,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02420",null,null,"CPD-4864","78-82-0",null,null,"LRDFRRGEGBBSRN-UHFFFAOYSA-N","CC(C)C#N",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.078,0]
[151,70.00548,"C3H2O2","Propynoate",null,9.274473283232156,"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,7.373833314341312,"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"},{"$nulls":7},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.085,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[153,70.04187,"C4H6O","crotonaldehyde",null,6.067530902833714,null,null,"Metacyc",{"$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,6.026087850006632,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"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.863,0]
[155,70.0531,"C3H6N2","beta-Aminopropionitrile",null,11.446065310539316,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Cyanoamino acid metabolism","map00410+C05670","C05670",null,"HMDB04101","BETA-AMINOPROPIONITRILE","151-18-8",10351,7017,"AGSPXMVUFBBBMO-UHFFFAOYSA-N","NCCC#N",-0.85,-3.87,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.014,70.05,1,2,null,10.2,{"$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,7.955075186854788,"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,7.9309873607405725,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,5.330758064913625,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,{"$nulls":15},{"v":2.38,"d":"2.380"},{"v":2.38,"d":"2.380"},2.383,0]
[159,71.03711,"C3H5NO","Acrylamide",null,7.487955118873492,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Styrene degradation","map00643+C01659","C01659",null,"HMDB04296","ACRYLAMIDE","79-06-1",2441,null,"HRPVXLWXLXDGHG-UHFFFAOYSA-N","NC(=O)C=C",-0.27,-0.27,{"v":6.3095734049912264E-9,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},1,0,0,0.014,71.04,1,1,null,0.8,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.274,0,null,"2-Propenamide",null,"Trypanocyc"]
[160,71.0735,"C4H9N","3-Buten-1-amine",null,10.83577910748696,null,null,"KEGG",null,null,"C12244",{"$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,{"$nulls":13},{"v":-2.63,"d":"-2.630"},{"v":-2.19,"d":"-2.190"},-0.802,0]
[161,71.0735,"C4H9N","pyrrolidine",null,14.080908946875773,null,null,"Metacyc",{"$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,{"$nulls":13},{"v":-3.03,"d":"-3.030"},{"v":-2.96,"d":"-2.960"},-2.132,0]
[162,72.00337,"C3H4S","thioacrolein",null,5.706077293040169,null,null,"Metacyc","alliin degradation",{"$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,6.308347123811196,"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,8.49465054212714,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,7.926424430706049,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,7.040328751220429,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,5.885032164056568,"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,6.048766190169064,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,6.026491113914816,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"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.862,0]
[170,72.05752,"C4H8O","Tetrahydrofuran",null,6.364180316625308,null,null,"HMDB",{"$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,9.476526814765355,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,5.240284656573309,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,10.630680096112474,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",{"$nulls":3},"pfa","lma",null,"hsa","dme"]
[174,73.05276,"C3H7NO","Aminoacetone",null,8.022903964109533,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C01888","C01888",null,"HMDB02134","AMINO-ACETONE","298-08-8",2648,6502,"BCDGQXUMWHRQCB-UHFFFAOYSA-N","CC(=O)CN",-0.82,-3.83,{"v":0.05935094310276759,"d":"0.06"},{"v":5.0118723111538509E-9,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,7.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-3.08,"d":"-3.080"},{"v":-1.39,"d":"-1.390"},-0.847,0,null,"1-Amino-2-propanone","Central","Trypanocyc_TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[176,73.05276,"C3H7NO","beta-Aminopropion aldehyde",null,11.485348750932049,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism","map00410+C05665","C05665",null,"HMDB01106","CPD-6082",{"$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,6.934973761087987,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,{"$nulls":13},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.632,0,null,"N,N-Dimethylmethanamide_DMF"]
[177,73.05276,"C3H7NO","Acetone oxime",null,7.529701870850884,null,null,"KEGG_Metacyc",null,null,"C01995",null,null,"ACETONE-OXIME","127-06-0",2400,null,"PXAJQJMDEXJWFB-UHFFFAOYSA-N","CC(C)=NO",0.12,-0.07,{"v":1.5848906805786636E-6,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},0,0,0,0.014,73.05,1,2,null,3.2,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.12,"d":"0.120"},0.115,0,null,"Acetoxime"]
[178,73.05276,"C3H7NO","L-2-aminopropionaldehyde",null,8.070854040939421,null,null,"Metacyc","isopropylamine degradation",{"$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"},{"$nulls":7},{"v":-3.17,"d":"-3.170"},{"v":-1.47,"d":"-1.470"},-0.783,0]
[179,73.05276,"C3H7NO","propionamide",null,7.522364408077193,null,null,"Metacyc",{"$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,24.423058680433076,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"},{"$nulls":12},{"v":-3.38,"d":"-3.380"},{"v":-3.37,"d":"-3.370"},-3.356,0]
[181,73.08915,"C4H11N","2-Methylpropanamine",null,11.160429969860933,null,null,"KEGG_Metacyc",null,null,"C02787",null,null,"CPD-630","78-81-9",1211,null,"KDSNLYIMUZNERS-UHFFFAOYSA-N","CC(C)CN",0.62,-2.41,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.2,{"$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,10.541884330892024,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,11.422543308784416,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,11.293870582757833,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,14.194301639587906,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,8.803707413374527,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,41.26419863707341,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,{"$nulls":14},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},0]
[188,73.96807,"H2O2Ca","Calcium hydroxide",null,10.883563543607455,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12277",{"$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,6.399601294966662,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,{"$nulls":7},0.452,0.452,0.452,0]
[190,74.0004,"C2H2O3","Glyoxylate",null,9.081884262388824,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Caffeine metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__1,4-Dichlorobenzene degradation__Glyoxylate and dicarboxylate metabolism__C5-Branched dibasic acid metabolism","map00230+C00048","C00048",null,"HMDB00119","GLYOX","298-12-4",5509,3213,"HHLFWLYXYJOTON-UHFFFAOYSA-N","OC(=O)C=O",-0.13,-1.08,{"v":6.309573444801943e-19,"d":"0.00"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.014,74,1,3,null,-9.2,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.64,"d":"-3.640"},-3.663,0,null,"Glyoxalate_Glyoxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[191,74.01565,"C6H2","Triacetylene",null,6.186038468041275,null,null,"KEGG",null,null,"C08463",{"$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,{"$nulls":15},{"v":0.94,"d":"0.940"},{"v":0.94,"d":"0.940"},0.936,0,null,"1,3,5-Hexatriyne"]
[192,74.03678,"C3H6O2","Propanoate",null,8.532581299894282,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism__Ethylbenzene degradation__Nicotinate and nicotinamide metabolism","map00640+C00163","C00163","LMFA01010003","HMDB00237","PROPIONATE","79-09-4",30768,3215,"XBDQKXXYIPTUBI-UHFFFAOYSA-N","CCC(O)=O",0.48,0.45,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},1,0,0,0.014,74.04,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":-0.34,"d":"-0.340"},{"v":-2.12,"d":"-2.120"},-2.976,0,null,"Propionate_Propanoic acid_Propionic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[193,74.03678,"C3H6O2","(S)-Lactaldehyde",null,7.7114493869475345,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051+C00424","C00424",null,"HMDB03052","LACTALD","598-35-6",421,3214,"BSABBBMNWQWLLU-VKHMYHEASA-N","C[C@H](O)C=O",-0.63,-0.63,{"v":6.309824633441113e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"L-Lactaldehyde_L-2-Hydroxypropionaldehyde","Central","TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[194,74.03678,"C3H6O2","Hydroxyacetone",null,7.763905771412745,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C05235","C05235",null,"HMDB06961","ACETOL","116-09-6",5796,null,"XLSMFKSTNGKWQX-UHFFFAOYSA-N","CC(=O)CO",-0.71,-0.71,{"v":5.012030825589448e-13,"d":"0.00"},{"v":1.2590354556027861E-5,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.3,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":17.9,"d":"17.90"},{"$nulls":6},{"v":-0.71,"d":"-0.710"},{"v":-0.71,"d":"-0.710"},-0.711,0,null,"Acetol_1-Hydroxy-2-propanone_2-Ketopropyl alcohol_Acetone alcohol_Pyruvinalcohol_Pyruvic alcohol_Methylketol","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[195,74.03678,"C3H6O2","3-Hydroxypropanal",null,7.630555919775024,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561+C00969","C00969",null,"HMDB03453","HYDROXYPROPANAL","2134-29-4",1552,6935,"AKXKFZDCRYJKTF-UHFFFAOYSA-N","OCCC=O",-0.96,-0.96,{"v":3.981171705519121E-12,"d":"0.00"},{"v":4.0060320805305693E-5,"d":"0.00"},2,0,0,0.014,74.04,1,2,null,-2.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-0.96,"d":"-0.960"},-0.962,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[196,74.03678,"C3H6O2","(R)-Lactaldehyde",null,7.7114493869475345,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051+C00937","C00937",null,"HMDB06458","CPD-358",null,340,null,"BSABBBMNWQWLLU-GSVOUGTGSA-N","C[C@@H](O)C=O",-0.63,-0.63,{"v":6.309824633441113e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"D-Lactaldehyde_D-2-Hydroxypropionaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[197,74.03678,"C3H6O2","Glycidol",null,7.741820015785279,null,null,"KEGG",null,null,"C10920",{"$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,6.431851254224651,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,9.93968358465034,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,6.378790863793405,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,9.762244497195855,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,10.645358291117125,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"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-2.77,"d":"-2.770"},-2.011,0]
[203,74.07317,"C4H10O","1-Butanol",null,6.642976093830552,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C06142","C06142",null,"HMDB04327","BUTANOL","71-36-3",612,7052,"LRHPLDYGYMQRHN-UHFFFAOYSA-N","CCCCO",0.81,0.81,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,0.014,74.07,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.805,0,null,"n-Butanol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[204,74.07317,"C4H10O","Isobutyl alcohol",null,6.9176237725006,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation II",null,"C14710",null,"HMDB06006","ISOBUTANOL","78-83-1",46645,null,"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","CC(C)CO",0.73,0.73,{"v":1.584893192435992e-11,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":0.73,"d":"0.730"},0.726,0,null,"2-Methyl-1-propanol_1-Hydroxymethylpropane","Central"]
[205,74.07317,"C4H10O","Ether",null,5.856443892421331,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C13240",null,null,"DIETHYLETHER","60-29-7",31565,null,"RTZKZFJDLAIYFH-UHFFFAOYSA-N","CCOCC",0.84,0.84,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},74.07,0,1,null,-4.1,{"$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,6.890661482290958,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"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.777,0]
[207,74.0844,"C3H10N2","1,3-Diaminopropane",null,19.69691171895641,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330+C00986","C00986",null,"HMDB00002","CPD-313","109-76-2",519,3216,"XFNJVJPLKCPIBV-UHFFFAOYSA-N","NCCCN",-1.36,-7.43,{"v":1.3032071453851621,"d":"1.30"},{"v":0,"d":"0.00"},2,0,0,0.027,74.08,2,2,null,10.5,{"v":8.7,"d":"8.70"},{"$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,14.867990560684909,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,{"$nulls":12},{"v":-5.63,"d":"-5.630"},-3.521,-1.896,0]
[209,74.9216,"[As]3+","Arsenic",null,21.914456294943125,null,null,"HMDB",null,null,"C06269",null,"HMDB02290","CPD-763","7440-38-2",27563,null,"LULLIKNODDLMDQ-UHFFFAOYSA-N","[As+3]",0.75,0.75,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},74.92,0,0,3,{"$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":12.79,"d":"12.79000"},14.079242652858957,"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,7.68095457867463,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,9.36848671691395,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"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-1.05,"d":"-1.050"},-1.361,0]
[213,75.04326,"CH5N3O","Semicarbazide",null,12.152865031800578,null,null,"KEGG_Metacyc",null,null,"C02077",null,null,"SEMICARBAZIDE","57-56-7",9102,null,"DUIOPKIIICUYRZ-UHFFFAOYSA-N","NNC(N)=O",-1.66,-1.8,{"v":1.2589238269042277E-6,"d":"0.00"},{"v":1.5846420436223686E-4,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,2,null,3.1,{"v":-8.9,"d":"-8.90"},{"$nulls":4},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},0,null,"Carbamoylhydrazine_Aminourea_Hydrazinecarboxamide"]
[214,75.04326,"CH5N3O","hydroxyguanidine",null,11.851250413108604,null,null,"Metacyc",{"$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,13.819462421749185,"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,9.226577080568491,"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",{"$nulls":4},"Ecocyc"]
[217,75.06841,"C3H9NO","1-Aminopropan-2-ol",{"v":18.31,"d":"18.31000"},13.819462421749185,null,null,"KEGG","superpathway of threonine metabolism __ aminopropanol biosynthesis __ aminopropanol phosphate biosynthesis",null,"C05771",{"$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,10.178549678015125,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"},{"$nulls":12},{"v":-3.66,"d":"-3.660"},{"v":-2.68,"d":"-2.680"},-1.251,0]
[219,75.06841,"C3H9NO","N-monomethylethanolamine",null,13.777758637274088,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$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,14.490268604593853,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,5.785179815901324,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,7.329283230206682,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,12.858181475333062,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,11.521784033558955,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,11.564003185410975,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,9.505751849080163,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,6.396057970595723,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"},{"$nulls":7},{"v":1.61,"d":"1.610"},{"v":1.61,"d":"1.610"},1.588,0,null,"Propanethiol_Propyl mercaptan"]
[228,76.03467,"C3H8S","Propane-2-thiol",null,6.710262382433053,null,null,"KEGG",null,null,"C08391",{"$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,8.94311764655012,"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,8.860331537534636,"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,8.94311764655012,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",{"$nulls":6},"Humancyc",null,null,"Ecocyc"]
[232,76.05243,"C3H8O2","(R)-Propane-1,2-diol",null,8.94311764655012,null,null,"KEGG_Metacyc","methylglyoxal degradation VI",null,"C02912",null,null,"CPD-8891","4254-14-2",352,null,"DNIAPMSPPWPWGF-GSVOUGTGSA-N","C[C@@H](O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"(R)-1,2-Propanediol_(R)-Propylene glycol"]
[233,76.05243,"C3H8O2","2-methoxyethanol",null,7.311648398273775,null,null,"Metacyc",{"$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,12.391880927030103,"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,9.714060509695766,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,6.325760465654904,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,8.987422540538306,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"},{"$nulls":7},{"v":-2.49,"d":"-2.490"},{"v":-3.61,"d":"-3.610"},-3.677,0,null,"Fluoroacetic acid_Cymonic acid_Gifblaar poison_HFA_UN 2642"]
[238,78.01394,"C2H6OS","Mercaptoethanol",{"v":6.43,"d":"6.43000"},8.363966812585085,null,"Medium Component","medium_KEGG_Metacyc",null,null,"C00928",null,null,"2-MERCAPTOETHANOL","60-24-2",6766,null,"DGVVWUTYPXICAM-UHFFFAOYSA-N","OCCS",-0.11,-0.11,{"v":3.1622779113470226E-12,"d":"0.00"},{"v":0.09090915400482139,"d":"0.09"},1,0,0,0.026,78.01,2,1,null,-2.5,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-0.11,"d":"-0.110"},{"v":-0.11,"d":"-0.110"},-0.154,0,null,"2-Mercaptoethanol_Thioglycol",null,"medium"]
[239,78.01394,"C2H6OS","Dimethyl sulfoxide",null,7.372417470131603,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB","superpathway of dimethylsulfone degradation __ dimethylsulfone degradation __ dimethylsulfide degradation III (oxidation) __ dimethylsulfide degradation II (oxidation) __ dimethylsulfoxide degradation __ NADH to dimethyl sulfoxide electron transfer",null,"C11143",null,"HMDB02151","DMSO","67-68-5",4612,3985,"IAZDPXIOMUYVGZ-UHFFFAOYSA-N","CS(C)=O",-1.41,-1.41,{"v":6.309573444801939E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},78.01,0,1,null,-6.2,{"$nulls":13},{"v":-1.41,"d":"-1.410"},{"v":-1.41,"d":"-1.410"},-1.408,0,null,"DMSO",{"$nulls":9},"Ecocyc"]
[240,78.01394,"C2H6OS","ethylsulfenate",null,6.821032666037712,null,null,"Metacyc","ethiin degradation",{"$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"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[241,78.04695,"C6H6","Benzene",null,5.775236783727241,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626+C01407","C01407",null,"HMDB01505","BENZENE","71-43-2",3025,6285,"UHOVQNZJYSORNB-UHFFFAOYSA-N","c1ccccc1",1.97,1.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},78.05,0,0,{"$nulls":15},{"v":1.97,"d":"1.970"},{"v":1.97,"d":"1.970"},1.973,0]
[242,79.01888,"C2H6ClN","2-chloroethylamine",null,9.108283844638894,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,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-1.61,"d":"-1.610"},-0.293,0]
[243,79.02026,"BH4O4","tetrahydroxoborate",null,10.453175702750137,null,null,"Metacyc",{"$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,{"$nulls":15},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.645,0]
[244,79.0422,"C5H5N","Pyridine",null,6.263977855072498,null,null,"KEGG_Metacyc_HMDB",null,null,"C00747",null,"HMDB00926","PYRIDINE","110-86-1",8662,5877,"JUJWROOIHBZHMG-UHFFFAOYSA-N","c1ccncc1",0.76,-0.15,{"v":1.2587669424250317E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},79.04,0,1,null,5.1,{"$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,6.026188657081626,"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,6.541961178511725,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,5.695815017363331,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,7.167816354187375,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,7.1656774952320745,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,6.58855029493925,"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"},{"$nulls":12},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0,null,"Pyrimidine base","Central"]
[251,80.96464,"HO3S","HSO3-",null,7.957688646726648,null,null,"KEGG_Metacyc_HMDB","sulfate reduction IV (dissimilatory)",null,"C11481",null,"HMDB01033","HSO3","15181-46-1",5598,3224,"LSNNMFCWUKXFEE-UHFFFAOYSA-M","OS([O-])=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":2.557311633762093,"d":"2.56"},0,0,0,0.012,80.96,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,"Hydrogen sulfite_Sulfite (HSO3)-Bisulfite",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[252,81.93217,"H2Se","Selenide",null,6.867883104708621,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450+C01528","C01528",null,"HMDB11110","CPD-678","7783-07-05",9089,null,"SPVXKVOXSXTJOY-UHFFFAOYSA-N","[SeH2]",-0.5,-0.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},81.93,0,0,{"$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,10.198192191333941,"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,10.459906161267439,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,6.992039137669275,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,6.58878588326161,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,{"$nulls":13},{"v":-0.46,"d":"-0.460"},{"v":0.01,"d":"0.010"},0.076,0]
[257,83.04835,"C3H5N3","5-Aminoimidazole",null,10.025680307659822,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C05239","C05239",null,"HMDB03929","AMINO-IMIDAZOLE","4919-03-03",2033,6989,null,"NC1=CN=CN1",-0.88,-1.48,{"v":0.20076000891626417,"d":"0.20"},{"v":1.5848680739948967E-5,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,8.4,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-1.47,"d":"-1.470"},{"v":-1.37,"d":"-1.370"},{"v":-0.95,"d":"-0.950"},0,null,"Aminoimidazole_4-Aminoimidazole","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[258,83.04835,"C3H5N3","4-aminoimidazole",null,8.810804220782298,null,"Nucleotide Metabolism","Metacyc","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",{"$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"},{"$nulls":7},{"v":-1.34,"d":"-1.340"},{"v":-0.51,"d":"-0.510"},-0.383,0]
[259,83.0735,"C5H9N","Piperideine",null,7.171587572113117,"Central","Amino Acid Metabolism","KEGG_Metacyc","Lysine degradation__Alkaloid biosynthesis II","map00310+C06181","C06181",null,null,"CPD-11764",null,8237,null,"DWKUKQRKVCMOLP-UHFFFAOYSA-N","C1CCN=CC1",0.53,-2.88,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.07,0,1,null,8.7,{"$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,13.383142325875902,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,5.772028010700153,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,{"$nulls":15},{"v":1.52,"d":"1.520"},{"v":1.52,"d":"1.520"},1.523,0]
[262,83.0735,"C5H9N","valeronitrile",null,5.64330429406968,null,null,"Metacyc",{"$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,6.039322774942378,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,{"$nulls":15},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.289,0,null,"Methylene chloride_Methylene dichloride"]
[264,83.96142,"HO3Cl","Chlorate",null,7.25665979835097,null,null,"KEGG_Metacyc_HMDB",null,null,"C01485",null,"HMDB02036","CHLORATE","7790-93-4",3607,null,"XTEGARKTQYYJKE-UHFFFAOYSA-N","O[Cl](=O)=O",0.04,0.04,{"v":0,"d":"0.00"},{"v":0.6661394245831225,"d":"0.67"},0,0,0,0.012,83.96,1,3,{"$nulls":7},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.04,"d":"0.040"},{"v":0.02,"d":"0.020"},-0.464,0,null,"Chloric acid"]
[266,84.02113,"C4H4O2","3-Butynoate",null,8.730284190082932,"Central","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650+C06144","C06144",{"$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,7.154831142878861,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,8.204967425571866,"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,8.919211510039325,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,5.9697833610333415,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,6.140363618591305,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,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.044,0]
[271,84.05752,"C5H8O","Methylpropenylketone",null,5.874604232244266,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.249,0]
[272,84.0939,"C6H12","Cyclohexane",null,5.5323822091450605,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C11249","C11249",null,null,"CPD-8923","110-82-7",29005,null,"XDTMQSROBMDMFD-UHFFFAOYSA-N","C1CCCCC1",2.67,2.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.09,0,0,{"$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,{"$nulls":17},0]
[274,85.05276,"C4H7NO","Acetone cyanohydrin",null,7.43363598823059,null,null,"KEGG_Metacyc","linamarin degradation __ superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02659",null,null,"2-HYDROXY-2-METHYLPROPANENITRILE","75-86-5",2399,null,"MWFMGBPGAXYFAR-UHFFFAOYSA-N","CC(C)(O)C#N",0.02,0.02,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":1.5846420436223686E-4,"d":"0.00"},0,0,0,0.012,85.05,1,2,null,-3.8,{"$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,7.811623002973936,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"},{"$nulls":7},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},0]
[276,85.08915,"C5H11N","Piperidine",null,11.64599416766043,null,null,"KEGG_Metacyc","piperine biosynthesis",null,"C01746",null,null,"PIPERIDINE","110-89-4",8238,null,"NQRYJNQNLNOLGT-UHFFFAOYSA-N","C1CCNCC1",0.66,-2.58,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},0,0,0,0.012,85.09,1,1,null,10.4,{"$nulls":13},{"v":-2.58,"d":"-2.580"},{"v":-2.15,"d":"-2.150"},-0.757,0,null,"Azacyclohexane_Hexahydropyridine",{"$nulls":6},"hsa"]
[277,86.03678,"C4H6O2","Diacetyl",null,6.221304754989886,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C00741","C00741",null,"HMDB03407","DIACETYL","431-03-8",4479,6921,"QSJXEFYPDANLFS-UHFFFAOYSA-N","CC(=O)C(C)=O",0.4,0.4,{"v":5.011872336272715e-18,"d":"0.00"},{"v":9.9999990000000992E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-8.3,{"$nulls":5},{"v":16,"d":"16.00"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.4,"d":"0.400"},0.395,0,null,"Biacetyl_Dimethylglyoxal_2,3-Butanedione","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[278,86.03678,"C4H6O2","2-Butenoate",null,8.008477136445102,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C01771","LMFA01030194","HMDB10720","CROTONATE","3724-65-0",1027,null,"LDHQCZJRKDOVOX-NSCUHMNNSA-N","C\\C=C\\C(O)=O",0.92,0.9,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.22,"d":"0.220"},{"v":-1.54,"d":"-1.540"},-2.506,0,null,"2-Butenoic acid_Crotonic acid"]
[279,86.03678,"C4H6O2","[FA (4:0)] 3-butenoic acid",null,7.925629476681236,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030004",null,"VINYL-ACETATE","625-38-7",35900,null,"PVEOYINWKBTPIZ-UHFFFAOYSA-N","OC(=O)CC=C",0.64,0.59,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},2,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.24,"d":"-0.240"},{"v":-2.02,"d":"-2.020"},-2.843,0]
[280,86.03678,"C4H6O2","2-Butyne-1,4-diol",null,8.252213860004355,null,null,"KEGG_Metacyc",null,null,"C02497",null,null,"2-BUTYNE-14-DIOL","110-65-6",1028,null,"DLDJFQGPPSQZKI-UHFFFAOYSA-N","OCC#CCO",-0.73,-0.73,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.4584353964522773E-5,"d":"0.00"},2,0,0,0.023,86.04,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-0.74,"d":"-0.740"},{"v":-0.74,"d":"-0.740"},-0.735,0]
[281,86.03678,"C4H6O2","1,4-Lactone",null,6.540530537958084,null,null,"KEGG_HMDB",null,null,"C01770",null,"HMDB00549",null,null,18937,5533,"YEJRWHAVMIAJKC-UHFFFAOYSA-N","O=C1CCCO1",0.15,0.15,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,1,null,-7,{"$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,8.312780327921255,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,{"$nulls":7},{"v":-0.56,"d":"-0.560"},-2.319,-2.936,0]
[283,86.03678,"C4H6O2","Oxolan-3-one",null,6.676235604445943,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.129,0]
[284,86.07316,"C5H10O","Pentan-2-one",null,5.704384040910431,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Oxygenated hydrocarbons",null,"C01949","LMFA12000003",null,"PENTAN-2-ONE","107-87-9",7978,36779,"XNLICIUVMPYHGG-UHFFFAOYSA-N","CCCC(C)=O",1.25,1.25,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.251,0,null,"2-Pentanone_Methyl propyl ketone"]
[285,86.07316,"C5H10O","3-Methylbutanal",null,5.7772696974755355,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07329",null,"HMDB06478","CPD-7031","590-86-3",1595,null,"YGHRJJRRZDOVPD-UHFFFAOYSA-N","CC(C)CC=O",1.05,1.05,{"v":9.999999999999999e-17,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},16.3,{"$nulls":7},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},0,null,"Isovaleraldehyde"]
[286,86.07316,"C5H10O","2-Methylbutanal",null,5.684801841752756,null,null,"KEGG_Metacyc","isoleucine degradation II",null,"C02223",null,null,"METHYLBUT-CPD","96-17-3",1200,null,"BYGQBDHUGHBGMD-UHFFFAOYSA-N","CCC(C)C=O",1.31,1.31,{"v":9.999999999999999e-17,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$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,6.725453145578317,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,6.967762105046883,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,5.61453119299882,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"},{"$nulls":7},1.507,1.507,1.507,0]
[290,86.07316,"C5H10O","3-methyl-2-butanone",null,5.836325699752717,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0]
[291,86.07316,"C5H10O","trimethylacetaldehyde",null,5.8108630821760325,null,null,"Metacyc",{"$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,5.560106631285532,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,13.443803351388526,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"},{"$nulls":12},{"v":-4.08,"d":"-4.080"},{"v":-2.86,"d":"-2.860"},-1.393,0,null,"Diethylenediamine"]
[294,86.10955,"C6H14","n-Hexane",null,4.993638365434897,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C11271","LMFA11000007",null,"CPD-9288","110-54-3",10606,36775,"VLKZOEOYAKHREP-UHFFFAOYSA-N","CCCCCC",3.13,3.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.11,0,0,{"$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,11.19530463855292,"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,7.587848017781915,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"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.359,0]
[297,87.03203,"C3H5NO2","aminoacrylate",null,10.66574725686038,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-3.48,"d":"-3.480"},{"v":-4.17,"d":"-4.170"},0]
[298,87.06841,"C4H9NO","4-Aminobutanal",null,10.480054358855469,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330+C00555","C00555",null,"HMDB01080","4-AMINO-BUTYRALDEHYDE","4390-05-0",1785,3225,"DZQLQEYLEYWJIB-UHFFFAOYSA-N","NCCCC=O",-0.78,-3.81,{"v":0.8631931113967903,"d":"0.86"},{"v":1.5848906805786604E-6,"d":"0.00"},3,0,0,0.011,87.07,1,2,null,9.8,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.79,"d":"-3.790"},{"v":-3.09,"d":"-3.090"},-1.636,0,null,"4-Aminobutyraldehyde_Butyraldehyde, 4-amino-","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[299,87.06841,"C4H9NO","2-Methylpropanal oxime",null,6.645961305158329,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C03219",null,null,"2-METHYLPROPANAL-OXIME","151-00-8",1210,null,"SYJPAKDNFZLSMV-HWKANZROSA-N","CC(C)\\C=N\\O",0.87,0.62,{"v":2.5118801219519865E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0,null,"Isobutyraldehyde oxime"]
[300,87.06841,"C4H9NO","Morpholine",null,8.398643278243526,null,null,"KEGG_Metacyc",null,null,"C14452",null,null,"MORPHOLINE","110-91-8",34856,null,"YNAVUWVOSKDBBP-UHFFFAOYSA-N","C1COCCN1",-0.55,-3.65,{"v":0.24025307335204216,"d":"0.24"},{"v":0,"d":"0.00"},0,0,0,0.011,87.07,1,2,null,8.5,{"v":-8.2,"d":"-8.20"},{"$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,6.79754401370338,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"},{"$nulls":7},{"v":0.12,"d":"0.120"},{"v":0.12,"d":"0.120"},0.115,0]
[302,87.06841,"C4H9NO","N,N-dimethylacetamide",null,6.908944205844076,null,null,"Metacyc",{"$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,7.150497120815437,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,6.645961305158329,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,16.61359511149033,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,6.782435397566576,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,{"$nulls":13},{"v":-1.65,"d":"-1.650"},{"v":-0.05,"d":"-0.050"},0.248,0]
[307,87.06841,"C4H9NO","isobutyramide",null,6.987618562457666,null,null,"Metacyc",{"$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,9.866326946462927,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,9.31071846757516,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,15.096257780797393,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,{"$nulls":14},{"v":-0.3,"d":"-0.300"},{"v":-0.3,"d":"-0.300"},{"v":-0.3,"d":"-0.300"},0,null,"Sr2+"]
[311,87.90701,"FeS","[FeS] iron-sulfur cluster",null,6.251961647459826,null,null,"Metacyc",{"$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":8.28,"d":"8.28000"},8.612029570833581,"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,8.682207111596716,"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,9.974731925289417,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"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.15,"d":"-3.150"},-3.613,0]
[315,88.03467,"C4H8S","tetrahydrothiophene",null,5.98593377465307,null,null,"Metacyc",{"$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,7.620667367220029,"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,7.184459220606474,"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,7.184459220606474,"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,7.85954849985144,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",{"$nulls":6},"hsa"]
[320,88.05243,"C4H8O2","Ethyl acetate",null,6.077068136591258,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C00849",null,null,"ETHYLACETATE","141-78-6",2389,null,"XEKOWRVHYACXOJ-UHFFFAOYSA-N","CCOC(C)=O",0.28,0.28,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},88.05,0,1,null,-7,{"$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,6.658913775617432,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"},{"$nulls":12},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.094,0,null,"p-Dioxane"]
[322,88.05243,"C4H8O2","D-(-)-3-hydroxybutyrate",null,7.153455685606647,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},-0.546,0]
[323,88.06366,"C3H8N2O","N,N'-Dimethylurea",null,9.109779520526109,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232+C16364","C16364",{"$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",{"$nulls":6},"hsa","dme"]
[324,88.06366,"C3H8N2O","alaninamide",null,9.973127359557997,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-4.04,"d":"-4.040"},{"v":-2.42,"d":"-2.420"},-1.482,0]
[325,88.06366,"C3H8N2O","&beta;-alanine amide",null,11.772249452139844,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-4.65,"d":"-4.650"},{"v":-3.43,"d":"-3.430"},-2.085,0]
[326,88.08882,"C5H12O","3-Methylbutanol",null,6.329298360418893,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07328",null,"HMDB06007","CPD-7032","123-51-3",1597,null,"PHTQWCKDNZKARW-UHFFFAOYSA-N","CC(C)CCO",1.09,1.09,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":6.3095734049912264E-9,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.9,{"$nulls":5},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.092,0,null,"Isoamyl alcohol_Isopentyl alcohol"]
[327,88.08882,"C5H12O","Methyl tert-butyl ether",null,5.901459512671417,null,null,"KEGG",null,null,"C11344",{"$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,{"$nulls":13},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.179,0,null,"tert-Butyl methyl ether"]
[328,88.08882,"C5H12O","2-methylbutanol",null,6.294654423397667,null,null,"Metacyc","isoleucine degradation II",{"$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,6.065620953847603,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"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},0]
[330,88.10005,"C4H12N2","Putrescine",null,24.075141533165297,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutathione metabolism__Alkaloid biosynthesis II","map00330+C00134","C00134",null,"HMDB01414","PUTRESCINE","110-60-1",8650,3226,"KIDHWZJUCRJVML-UHFFFAOYSA-N","NCCCCN",-0.85,-6.91,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},3,0,0,0.023,88.1,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$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,10.976591211428284,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",{"$nulls":9},"Ecocyc"]
[332,89.04768,"C3H7NO2","L-Alanine",{"v":12.24,"d":"12.24000"},13.114175852818235,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Cysteine metabolism__Taurine and hypotaurine metabolism__Selenoamino acid metabolism__D-Alanine metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","map00250+C00041","C00041",null,"HMDB00161","L-ALPHA-ALANINE","56-41-7",6171,11,"QNAYBMKLOCPYGJ-REOHCLBHSA-N","C[C@H](N)C(O)=O",-2.98,-3.01,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999683772334,"d":"1.00"},1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"L-2-Aminopropionic acid_L-alpha-Alanine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[333,89.04768,"C3H7NO2","beta-Alanine",{"v":12.52,"d":"12.52000"},13.978406620735418,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00240+C00099","C00099",null,"HMDB00056","B-ALANINE","107-95-9",10343,36,"UCMIRNVEIXFBKS-UHFFFAOYSA-N","NCCC(O)=O",-3.3,-3.71,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999874109043694,"d":"1.00"},2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.31,"d":"-3.310"},-3.323,0,null,"3-Aminopropionic acid_3-Aminopropanoate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[334,89.04768,"C3H7NO2","D-Alanine",null,13.114175852818235,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__D-Alanine metabolism__Peptidoglycan biosynthesis__Vitamin B6 metabolism","map00250+C00133","C00133",null,"HMDB01310","D-ALANINE","338-69-2",4087,null,"QNAYBMKLOCPYGJ-UWTATZPHSA-N","C[C@@H](N)C(O)=O",-2.98,-3.01,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999683772334,"d":"1.00"},1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"D-2-Aminopropionic acid_D-Ala","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[335,89.04768,"C3H7NO2","Sarcosine",null,14.004567765741594,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00213","C00213",null,"HMDB00271","SARCOSINE","107-97-1",9029,51,"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","CNCC(O)=O",-3.32,-3.33,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999998741074747,"d":"1.00"},2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.32,"d":"-3.320"},{"v":-3.34,"d":"-3.340"},0,null,"N-Methylglycine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[336,89.04768,"C3H7NO2","Urethane",null,6.88537362828083,null,null,"KEGG_Metacyc",null,null,"C01537",null,null,"URETHAN","51-79-6",9892,null,"JOYRKODLDBILNP-UHFFFAOYSA-N","CCOC(N)=O",-0.05,-0.05,{"v":0,"d":"0.00"},{"v":3.1622766601686953E-7,"d":"0.00"},2,0,0,0.011,89.05,1,1,{"$nulls":7},{"v":15.5,"d":"15.50"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.054,0,null,"Ethyl carbamate"]
[337,89.04768,"C3H7NO2","2-Nitropropane",null,7.424533700107316,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2-nitropropane degradation",null,"C02116",null,null,"CPD-244","79-46-9",1226,null,"FGLBSLMDCBOPQK-UHFFFAOYSA-N","CC(C)[N+]([O-])=O",0.79,0.79,{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},1,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9,"d":"9.00"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.78,"d":"0.780"},0.509,0]
[338,89.04768,"C3H7NO2","HMMF",null,7.8418792667469015,null,null,"KEGG",null,null,"C11488",{"$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,7.139966796795552,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,7.454108654757474,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"},{"$nulls":12},{"v":-2.59,"d":"-2.590"},{"v":-1.17,"d":"-1.170"},-1.007,0]
[341,89.05891,"C2H7N3O","N-(Aminomethyl)urea",null,11.49490718821847,null,null,"KEGG",null,null,"C06383",{"$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,8.753635819178005,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,{"$nulls":5},"PfApicyc"]
[343,89.98724,"C3H3OCl","cis-3-Chloroallyl aldehyde",null,6.095909980601097,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C16348","C16348",{"$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,6.095909980601097,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":14.07,"d":"14.07000"},12.873793466210714,"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,5.914213218736226,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,{"$nulls":15},{"v":1.15,"d":"1.150"},{"v":1.15,"d":"1.150"},1.146,0,null,"Thiopropanal S-oxide"]
[347,90.01394,"C3H6OS","allylsulfenate",null,6.300396467783045,null,null,"Metacyc","alliin degradation",{"$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"},{"$nulls":7},{"v":1.16,"d":"1.160"},{"v":1.16,"d":"1.160"},1.157,0]
[348,90.01394,"C3H6OS","1-propenylsulfenate",null,6.495098112259452,null,null,"Metacyc","isoalliin degradation",{"$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"},{"$nulls":7},{"v":1.19,"d":"1.190"},{"v":1.19,"d":"1.190"},1.189,0]
[349,90.0317,"C3H6O3","(R)-Lactate",{"v":5.63,"d":"5.63000"},10.330217593931515,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism","map00620+C00256","C00256","LMFA01050002","HMDB01311","D-LACTATE","10326-41-7",341,6150,"JVTAAEKCZFNVCJ-UWTATZPHSA-N","C[C@@H](O)C(O)=O",-0.47,-0.65,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999962023464876,"d":"1.00"},1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"D-Lactate_D-Lactic acid_D-2-Hydroxypropanoic acid_D-2-Hydroxypropionic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[350,90.0317,"C3H6O3","Glyceraldehyde",null,8.874946040220548,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","GlycerolipidMetabolism",null,"C02154",null,"HMDB01051","CPD0-1551","367-47-5",5445,4176,"MNQZXJOMYWMBOU-UHFFFAOYSA-N","OCC(O)C=O",-1.68,-1.68,{"v":1.1995513503601635E-12,"d":"0.00"},{"v":1.5925873149223575E-4,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,"2,3-Dihydroxypropionaldehyde_2,3-Dihydroxypropanal_Glycerose_Aldotriose","Central","Trypanocyc"]
[351,90.0317,"C3H6O3","3-Hydroxypropanoate",null,10.188439144512543,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410+C01013","C01013","LMFA01050003","HMDB00700","3-HYDROXY-PROPIONATE","503-66-2",1553,5668,"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","OCCC(O)=O",-0.8,-0.88,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":0.9999842513192501,"d":"1.00"},2,0,0,0.022,90.03,2,3,null,-2.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.12,"d":"-2.120"},{"v":-3.84,"d":"-3.840"},{"v":-4.31,"d":"-4.310"},0,null,"3-Hydroxypropanoic acid_3-Hydroxypropionate_3-Hydroxypropionic acid_Hydracrylic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[352,90.0317,"C3H6O3","Glycerone",null,8.755649449512989,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Methane metabolism","map00561+C00184","C00184",null,"HMDB01882","DIHYDROXYACETONE","96-26-4",5453,3227,"RXKJFZQQPQGTFL-UHFFFAOYSA-N","OCC(=O)CO",-1.53,-1.53,{"v":1.0023784483257462E-12,"d":"0.00"},{"v":3.793131026764165E-5,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3.3,{"v":-3.3,"d":"-3.30"},{"v":-8.4,"d":"-8.40"},{"$nulls":3},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":-1.53,"d":"-1.530"},{"v":-1.53,"d":"-1.530"},-1.528,0,null,"Dihydroxyacetone_1,3-Dihydroxyacetone_1,3-Dihydroxy-2-propanone_1,3-Dihydroxypropan-2-one","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[353,90.0317,"C3H6O3","(S)-Lactate",null,10.330217593931515,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Pyruvate metabolism__Propanoate metabolism__Styrene degradation","map00010+C00186","C00186",null,"HMDB00190","L-LACTATE","79-33-4",422,116,"JVTAAEKCZFNVCJ-REOHCLBHSA-N","C[C@H](O)C(O)=O",-0.47,-0.65,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999962023464876,"d":"1.00"},1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"L-Lactate_L-Lactic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[354,90.0317,"C3H6O3","D-Glyceraldehyde",null,8.874946040220548,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism__Glycerolipid metabolism","map00051+C00577","C00577",null,null,"GLYCERALD","453-17-8",4186,null,"MNQZXJOMYWMBOU-VKHMYHEASA-N","OC[C@@H](O)C=O",-1.68,-1.68,{"v":1.1995513503601635E-12,"d":"0.00"},{"v":1.5925873149223575E-4,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[355,90.04293,"C2H6N2O2","Methylazoxymethanol",null,10.589805731430559,null,null,"KEGG_Metacyc",null,null,"C02390",null,null,"CPD-2421","590-96-5",6868,null,"BJNBRIBHKLJMAG-ARJAWSKDSA-N","C\\[N+]([O-])=N/CO",-1.42,-1.49,{"v":1.0000158486809394,"d":"1.00"},{"v":1.0001258766942425,"d":"1.00"},1,0,0,0.011,90.04,1,4,1,4.2,{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},0,null,"CH3-N(O)=N-CH2OH"]
[356,90.04293,"C2H6N2O2","N-(Hydroxymethyl)urea",null,10.646676094361398,null,null,"KEGG_Metacyc",null,null,"C06384",null,null,"N-HYDROXYMETHYLUREA","1000-82-4",7097,null,"VGGLHLAESQEWCR-UHFFFAOYSA-N","NC(=O)NCO",-1.72,-1.72,{"v":1.5011872336260202E-12,"d":"0.00"},{"v":1.7943119253009547E-5,"d":"0.00"},1,0,0,0.033,90.04,3,2,null,-3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},0]
[357,90.05032,"C4H10S","Diethyl sulfide",null,5.538892231104102,null,null,"KEGG",null,null,"C02272",{"$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,{"$nulls":15},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},0,null,"Ethyl sulfide_Ethyl thioether_Diethyl thioether"]
[358,90.06808,"C4H10O2","(R,R)-Butane-2,3-diol",null,8.232285475096292,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C03044","C03044",null,"HMDB03156","BUTANEDIOL","24347-58-8",357,104,"OWBTYPJTUOEWEK-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)O",-0.38,-0.38,{"v":1.999999999998e-12,"d":"0.00"},{"v":6.5090598260222539E-6,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"(R,R)-2,3-Butanediol_(R,R)-2,3-Butylene glycol","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc"]
[359,90.06808,"C4H10O2","(S,S)-Butane-2,3-diol",null,8.232285475096292,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","map00650+C03046","C03046",null,null,"CPD-346","19132-06-0",445,null,"OWBTYPJTUOEWEK-IMJSIDKUSA-N","C[C@H](O)[C@H](C)O",-0.38,-0.38,{"v":1.999999999998e-12,"d":"0.00"},{"v":6.5090598260222539E-6,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"(S,S)-2,3-Butanediol_(S,S)-2,3-Butylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[360,90.06808,"C4H10O2","2-Ethoxyethanol",null,6.729023104921225,null,null,"KEGG",null,null,"C14687",{"$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,6.591805926786861,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",{"$nulls":34},0]
[363,90.06808,"C4H10O2","1,2-butanediol",null,7.8425901870567545,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},0]
[364,90.07931,"C3H10N2O","DL-1,3-diaminopropan-2-ol",null,18.511942817037397,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-7.53,"d":"-7.530"},{"v":-5.18,"d":"-5.180"},-3.005,0]
[365,90.07931,"C3H10N2O","N4-hydroxy-1-aminopropane",null,15.103785878045771,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$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"},{"$nulls":7},{"v":-4.28,"d":"-4.280"},{"v":-3.62,"d":"-3.620"},-2.172,0]
[366,90.9728,"CHNO2S","cyanosulfurous acid anion",null,7.955132324854177,null,null,"HMDB",{"$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,{"$nulls":6},-0.731,-0.731,-0.731,0]
[367,91.02694,"C2H5NO3","carboxymethoxylamine",null,10.290027193726377,null,null,"Metacyc",{"$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,10.11870119272895,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,14.277223412727368,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"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.75,"d":"-3.750"},-2.371,0]
[370,91.06333,"C3H9NO2","serinol",null,14.285146651924984,null,null,"Metacyc",{"$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,9.773763942084596,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",{"$nulls":9},"Ecocyc"]
[372,92.00289,"C3H5OCl","trans-3-Chloro-2-propene-1-ol",null,6.820070590177856,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06611","C06611",{"$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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[373,92.00289,"C3H5OCl","cis-3-Chloro-2-propene-1-ol",null,6.820070590177856,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06612","C06612",{"$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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[374,92.00289,"C3H5OCl","Epichlorohydrin",null,6.102116414520171,null,null,"KEGG",null,null,"C14449",{"$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,{"$nulls":13},0.677,0.677,0.677,0,null,"1-Chloro-2,3-epoxypropane"]
[375,92.02959,"C3H8OS","methylmercaptoethanol",null,6.716823041366329,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":0.27,"d":"0.270"},{"v":0.27,"d":"0.270"},0.274,0]
[376,92.02959,"C3H8OS","mercapto-2-propanol",null,7.710276737162131,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},{"v":0.26,"d":"0.260"},0]
[377,92.04735,"C3H8O3","Glycerol",null,10.29420035990097,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Galactose metabolism__Glycerolipid metabolism","map00052+C00116","C00116",null,"HMDB00131","GLYCEROL","56-81-5",5448,105,"PEDCQBHIVMGVHV-UHFFFAOYSA-N","OCC(O)CO",-1.84,-1.84,{"v":2.3981071705513384E-12,"d":"0.00"},{"v":2.5828623137136005E-5,"d":"0.00"},2,0,0,0.033,92.05,3,3,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-1.84,"d":"-1.840"},{"v":-1.84,"d":"-1.840"},-1.839,0,null,"Glycerin_1,2,3-Trihydroxypropane_1,2,3-Propanetriol","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[378,92.0626,"C7H8","Toluene",null,5.5930787093088075,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__Benzoate degradation via CoA ligation","map00622+C01455","C01455",null,null,"TOLUENE","108-88-3",9624,null,"YXFVVABEGXRONW-UHFFFAOYSA-N","Cc1ccccc1",2.49,2.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},92.06,0,0,{"$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,7.692016556363438,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,6.740816728615378,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,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.14,"d":"1.140"},1.144,0,null,"Phenylamine_Benzenamine_Arylamine"]
[381,93.05785,"C6H7N","N-Methylpyridinium",null,13.03040860162193,null,null,"KEGG_Metacyc",null,null,"C02724",null,null,"CPD-393",null,7324,null,"PQBAWAQIRZIWIV-UHFFFAOYSA-N","C[n+]1ccccc1",-3.19,-3.19,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},94.07,0,0,1,{"$nulls":14},{"v":-3.19,"d":"-3.190"},{"v":-3.19,"d":"-3.190"},-3.188,0]
[382,93.05785,"C6H7N","2-Methylpyridine",null,6.208138068317367,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,8.13279340576351,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"},{"$nulls":8},{"v":0.47,"d":"0.470"},{"v":0.47,"d":"0.470"},0.469,0,null,"Magnesium chloride_Magnesium chloride anhydrous"]
[384,93.93771,"C2Cl2","Dichloroacetylene",null,5.931208793880348,null,null,"KEGG",null,null,"C11089",{"$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,{"$nulls":15},{"v":1.56,"d":"1.560"},{"v":1.56,"d":"1.560"},1.561,0]
[385,93.94181,"CH3Br","methyl bromide",null,6.1496107404884786,null,null,"Metacyc",{"$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,8.42381713741576,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,5.836325699763817,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,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0,null,"Methyl disulfide"]
[388,94.00885,"C2H6O2S","Sulfonylbismethane",null,7.309182048773706,null,null,"KEGG_Metacyc_HMDB","dimethylsulfide degradation II (oxidation) __ superpathway of dimethylsulfone degradation __ dimethylsulfone degradation",null,"C11142",null,"HMDB04983","CPD-10437","67-71-0",9349,7236,"HHVIBTZHLRERCL-UHFFFAOYSA-N","CS(C)(=O)=O",-1.3,-1.3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.01,0,2,{"$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",null,6.453495495887918,"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,6.177951958061424,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,8.891139595461738,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,6.125515262230904,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,{"$nulls":15},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.162,0]
[393,95.03711,"C5H5NO","2-Hydroxypyridine",null,7.35704937530733,null,null,"KEGG_Metacyc",null,null,"C02502",null,null,"2-HYDROXYPYRIDINE","142-08-5",1172,null,"UBQKCCHYAOITMY-UHFFFAOYSA-N","O=c1cccc[nH]1",0.02,0.02,{"v":5.011872336270202e-13,"d":"0.00"},{"v":0.003965285619152197,"d":"0.00"},0,1,0,0.011,95.04,1,1,null,-3.3,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.015,0,null,"2-Pyridone_2-Pyridinol"]
[394,95.03711,"C5H5NO","pyridine-N-oxide",null,8.8684734740807,null,null,"Metacyc",{"$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"},{"$nulls":8},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0]
[395,95.03711,"C5H5NO","3-hydroxypyridine",null,6.981791745855348,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.44,"d":"0.440"},0.229,0]
[396,95.94782,"CH4Se","Methaneselenol",null,6.428041398372915,"Central","Amino Acid Metabolism","KEGG","Selenoamino acid metabolism","map00450+C05703","C05703",{"$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,{"$nulls":15},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[397,95.95336,"C2H2Cl2","trans-1,2-Dichloroethene",null,5.861936181007174,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06791","C06791",null,null,"TRANS-12-DCE","540-59-0",10701,null,"KFUSEUYYWQURPO-OWOJBTEDSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$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,5.861936181007174,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,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,"cis-Acetylene dichloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[399,95.95336,"C2H2Cl2","1,1-DCE",null,5.8167333166199615,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","map00980+C14039","C14039",null,null,"11-DCE","75-35-4",34031,null,"LGXVIGDEPROXKC-UHFFFAOYSA-N","ClC(Cl)=C",1.82,1.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.86,"d":"1.860"},{"v":1.86,"d":"1.860"},1.861,0,null,"1,1-Dichloroethylene_Vinylidene chloride",{"$nulls":3},"pfa",null,null,"hsa","dme"]
[400,95.96125,"[HPO4]2-","Hydrogenphosphate",null,9.738085889539075,null,null,"KEGG_HMDB",null,null,"C01293",null,"HMDB00973",{"$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,8.773750202065296,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,13.119404508715045,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"},{"$nulls":7},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},0]
[403,95.99763,"CH5O3P","methylphosphonate",null,9.94433678953954,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-3.49,"d":"-3.490"},{"v":-3.56,"d":"-3.560"},{"v":-4.25,"d":"-4.250"},0]
[404,96.02113,"C5H4O2","Protoanemonin",null,6.26330807963253,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","map00627+C07090","C07090",null,null,"CPD-10640","108-28-1",8585,null,"RNYZJZKPGHQTJR-UHFFFAOYSA-N","C=C1OC(=O)C=C1",0.76,0.76,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$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,8.562271020120347,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,6.268121182820676,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,5.723209676452568,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,{"$nulls":15},{"v":2.12,"d":"2.120"},{"v":2.12,"d":"2.120"},2.116,0]
[408,96.05751,"C6H8O","Cyclohex-2-enone",null,5.9606017670182965,null,null,"KEGG_Metacyc",null,null,"C02395",null,null,"CPD-282","930-68-7",4007,null,"FWFSEYBSWVRWGL-UHFFFAOYSA-N","O=C1CCCC=C1",1.49,1.49,{"v":2.511886431509519e-14,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.6,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.486,0,null,"2-Cyclohexen-1-one"]
[409,96.05751,"C6H8O","[FA (6:2)] 2,4-hexadienal",null,5.691193661514632,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000006",{"$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,{"$nulls":13},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.288,0]
[410,96.05751,"C6H8O","[FA (6:2)] 4,5-hexadienal",null,5.582783563371307,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000007",{"$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,{"$nulls":17},0,null,"Molybdenum"]
[412,96.96907,"[H2PO4]-","Dihydrogenphosphate",null,11.186216598024245,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0]
[413,96.99288,"H4NO3P","Phosphoramidate",null,13.362503808806094,null,null,"KEGG_Metacyc",null,null,"C02306",null,null,"PHOSPHORAMIDATE",null,8161,null,"PTMHPRAIXMAOOB-UHFFFAOYSA-N","NP(O)(O)=O",-1.59,-2.17,{"v":1.2589254117941713E-17,"d":"0.00"},{"v":1.996033455457021,"d":"2.00"},0,0,0,0.031,96.99,3,3,null,-7.9,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":6.6,"d":"6.60"},{"$nulls":6},{"v":-3.74,"d":"-3.740"},{"v":-4.78,"d":"-4.780"},-6.039,0,null,"Phosphoramidic acid_Amidophosphoric acid"]
[414,97.01638,"C4H3NO2","Maleimide",null,7.6381508253489905,null,null,"KEGG_Metacyc",null,null,"C07272",null,null,"MALEIMIDE","541-59-3",6654,null,"PEEHTFAAVSWFBL-UHFFFAOYSA-N","O=C1NC(=O)C=C1",-0.64,-0.64,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,0,0,{"v":0.01,"d":"0.010"},97.02,1,2,null,-4.9,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.673,0,null,"2,5-Pyrroledione"]
[415,97.064,"C4H7N3","Deoxycytosine",null,8.65255797456439,null,null,"KEGG",null,null,"C02026",{"$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"},{"$nulls":11},{"v":-0.95,"d":"-0.950"},{"v":-0.61,"d":"-0.610"},-0.605,0]
[416,97.96738,"H2O4S","Sulfate",null,11.002580629522958,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Cysteine metabolism__Sulfur metabolism","map00230+C00059","C00059",null,"HMDB01448","SULFATE","7664-93-9",9335,3235,"QAOWNCQODCNURD-UHFFFAOYSA-N","OS(O)(=O)=O",-0.84,-4.76,{"v":0,"d":"0.00"},{"v":1.999999920566183,"d":"2.00"},0,0,0,{"v":0.02,"d":"0.020"},97.97,2,4,{"$nulls":7},{"v":-3,"d":"-3.00"},{"v":1.9,"d":"1.90"},{"$nulls":6},{"v":-5.57,"d":"-5.570"},{"v":-5.59,"d":"-5.590"},-5.594,0,null,"Sulfuric acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[417,97.96901,"C2H4Cl2","1,2-Dichloroethane",null,5.780116757407366,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631+C06752","C06752",null,null,"12-DICHLOROETHANE","107-06-2",497,null,"WSLDOOZREJYCGB-UHFFFAOYSA-N","ClCCCl",1.5,1.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},97.97,0,0,{"$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":12.72,"d":"12.72000"},14.52746337241915,"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,7.457540350964677,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"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.367,0]
[420,98.04801,"C4H6N2O","Imidazole-4-methanol",null,8.509614745412218,null,null,"KEGG",null,null,"C05562",{"$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,6.68935115585714,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,5.532646268754883,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,5.959813864327439,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,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[424,98.07316,"C6H10O","[FA (6:1)] 4-hexenal",null,6.893811471419664,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000004",{"$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,6.631191657867968,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"},{"$nulls":7},{"v":0.88,"d":"0.880"},{"v":-0.88,"d":"-0.880"},{"v":-1.9,"d":"-1.900"},0]
[426,99.01427,"C4H5NS","Allylisothiocyanate",null,5.515310764692867,null,null,"HMDB",{"$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,7.863783579214434,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,7.244905724369038,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"},{"$nulls":7},{"v":-0.19,"d":"-0.190"},{"v":-0.77,"d":"-0.770"},-1.086,0]
[429,99.06841,"C5H9NO","N-Methyl-2-pyrrolidinone",null,6.79070521132914,null,null,"KEGG",null,null,"C11118",{"$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,{"$nulls":13},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.356,0,null,"1-Methyl-2-pyrrolidinone"]
[430,99.06841,"C5H9NO","2-hydroxy-2-methylbutyronitrile",null,6.749057842779817,null,null,"Metacyc","lotaustralin degradation __ lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$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"},{"$nulls":7},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.541,0]
[431,99.06841,"C5H9NO","2-Piperidinone",null,7.373230291998443,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.135,0]
[432,99.1048,"C6H13N","Cyclohexylamine",null,10.848819555847612,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C00571","C00571",null,null,"CPD-303","108-91-8",4017,null,"PAFZNILMFXTMIY-UHFFFAOYSA-N","NC1CCCCC1",1.17,-1.86,{"v":0.9693465699682845,"d":"0.97"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.1,1,1,null,10.5,{"$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,8.085234024145596,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,7.223103445587397,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"},{"$nulls":7},{"v":-0.1,"d":"-0.100"},{"v":-0.14,"d":"-0.140"},-0.817,0]
[435,100.01604,"C4H4O3","2-oxobut-3-enanoate",null,7.668542659633296,null,null,"Metacyc","3-methylquinoline degradation",{"$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"},{"$nulls":7},{"v":-1.64,"d":"-1.640"},{"v":-2.65,"d":"-2.650"},-2.706,0]
[436,100.02728,"C3H4N2O2","Hydantoin",null,8.99648498437909,null,null,"KEGG_Metacyc",null,null,"C05146",null,null,"HYDANTOIN","461-72-3",5773,null,"WJRBRSLFGCUECM-UHFFFAOYSA-N","O=C1CNC(=O)N1",-1.45,-1.45,{"v":1.995262314968883e-18,"d":"0.00"},{"v":0.7597482253825002,"d":"0.76"},0,0,0,{"v":0.02,"d":"0.020"},100.03,2,2,null,-8.7,{"$nulls":5},{"v":8.5,"d":"8.50"},{"v":14.9,"d":"14.90"},{"v":16.4,"d":"16.40"},{"$nulls":5},{"v":-1.45,"d":"-1.450"},{"v":-1.48,"d":"-1.480"},-2.055,0,null,"Glycolylurea"]
[437,100.02728,"C3H4N2O2","&beta;-cyano-L-alanine",null,10.72308215449056,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-3.57,"d":"-3.570"},{"v":-4.48,"d":"-4.480"},{"v":-4.62,"d":"-4.620"},0]
[438,100.05243,"C5H8O2","Tiglic acid",null,7.572552534784076,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08279","LMFA01020030","HMDB01470","CPD-7077","80-59-1",9592,6261,"UIERETOOQGIECD-ONEGZZNKSA-N","C\\C=C(/C)C(O)=O",1.32,1.3,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0,null,"(E)-2,3-Dimethylacrylic acid"]
[439,100.05243,"C5H8O2","5-Valerolactone",null,6.335408979547486,null,null,"KEGG_Metacyc",null,null,"C02240",null,null,"5-VALEROLACTONE","542-28-9",2127,null,"OZJPLYNZGCXSJM-UHFFFAOYSA-N","O=C1CCCCO1",0.59,0.59,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$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,5.945755033111989,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,5.930060636160594,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"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.271,0,null,"Transferred to D01120"]
[442,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-2-butenoic acid",null,7.660164969955612,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020097","HMDB00509",null,"541-47-9",37127,5495,"YYPNJNDODFVZLE-UHFFFAOYSA-N","CC(C)=CC(O)=O",1.09,1.15,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":-1.19,"d":"-1.190"},-2.234,0]
[443,100.05243,"C5H8O2","[FA ethyl(3:1)] 2-ethyl-2-propenoic acid",null,7.261096440170404,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020111","HMDB01862",null,"3586-58-1",null,4141,"WROUWQQRXUBECT-UHFFFAOYSA-N","CCC(=C)C(O)=O",1.26,1.36,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":-1.02,"d":"-1.020"},-2.036,0]
[444,100.05243,"C5H8O2","[FA methyl(4:1)] 2-methyl-2E-butenoic acid",null,7.572552534784076,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020029",null,null,"80-59-1",9592,6261,"UIERETOOQGIECD-ARJAWSKDSA-N","C\\C=C(\\C)C(O)=O",1.21,1.3,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0]
[445,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-3-butenoic acid",null,7.588320713822342,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020110",{"$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,7.258199368731441,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,7.499050527655396,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,7.187146172492749,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,5.684092675856433,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,5.76040440712033,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"},{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":1.1,"d":"1.100"},1.096,0]
[451,100.05243,"C5H8O2","3-methyl-4-cis-hydroxy-2-butenal",null,6.935450452298348,null,null,"Metacyc","cytokinins degradation",{"$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"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[452,100.05243,"C5H8O2","3-methyl-4-trans-hydroxy-2-butenal",null,6.935450452298348,null,null,"Metacyc","cytokinins degradation",{"$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"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[453,100.05243,"C5H8O2","3-Methylbutyrolactone",null,6.370961700084722,null,null,"HMDB",{"$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,6.774989064695826,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"},{"$nulls":7},{"v":-0.78,"d":"-0.780"},{"v":-0.78,"d":"-0.780"},-0.784,0,null,"Acetaldehyde methylformylhydrazone"]
[455,100.08882,"C6H12O","[FA (6:1)] 3Z-hexenol",null,5.980832773857361,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08492","LMFA05000059",null,"CIS-3-HEXENOL","928-96-1",6398,null,"UFLHIIWVXFIJGU-ARJAWSKDSA-N","CC\\C=C\\CCO",1.17,1.33,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0,null,"Leaf alcohol_3-Hexen-1-ol_3-Hexenol_(3Z)-3-Hexen-1-ol_cis-3-Hexen-1-ol"]
[456,100.08882,"C6H12O","4-Methylpentanal",null,5.465384781198515,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","map00140+C02373","C02373",null,"HMDB01318","4-METHYLPENTANAL","1119-16-0",1901,6155,"JGEGJYXHCFUMJF-UHFFFAOYSA-N","CC(C)CCC=O",1.49,1.49,{"v":1.258925411794166e-16,"d":"0.00"},{"v":3.9810701206424075E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$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,5.274797644903497,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,5.919989487614862,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"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[459,100.08882,"C6H12O","Cyclohexanol",null,6.609588554771203,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","map00930+C00854","C00854",null,"HMDB12971","CYCLOHEXANOL","108-93-0",4013,null,"HPXRVTGHNJAIIH-UHFFFAOYSA-N","OC1CCCCC1",1.28,1.28,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.4,{"$nulls":5},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":1.28,"d":"1.280"},1.281,0,null,"Hexalin_Hexahydrophenol_Cyclohexan-1-ol"]
[460,100.08882,"C6H12O","Unsaturated alcohol",null,6.188551914937069,null,null,"KEGG",null,null,"C02893",{"$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,5.322339987463422,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,{"$nulls":13},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.952,0]
[462,100.08882,"C6H12O","Methylisobutylketone",null,5.603871739128851,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.538,0]
[463,100.08882,"C6H12O","2-Oxohexane",null,5.401319415293365,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":1.7,"d":"1.700"},{"v":1.7,"d":"1.700"},1.696,0]
[464,100.08882,"C6H12O","Ethylisopropylketone",null,5.434472825092295,null,null,"HMDB",{"$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,4.776583660232688,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",null,12.382922745840366,"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":6.54,"d":"6.54000"},7.916643635364277,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"},{"$nulls":12},{"v":-2.71,"d":"-2.710"},{"v":-1.17,"d":"-1.170"},{"v":-0.91,"d":"-0.910"},0]
[468,101.04768,"C4H7NO2","L-Azetidine 2-carboxylic acid",null,14.339412650649031,null,null,"KEGG_Metacyc",null,null,"C08267",null,null,"CPD0-1104","2133-34-8",6198,null,"IADUEWIQBXOCDZ-VKHMYHEASA-N","OC(=O)[C@@H]1CCN1",-3.22,-3.23,{"v":0.9804376961274205,"d":"0.98"},{"v":0.9999999369042696,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.22,"d":"-3.220"},{"v":-3.22,"d":"-3.220"},-3.231,0,null,"Azetidyl-2-carboxylic acid_(S)-(-)-Azetidine-2-carboxylic acid"]
[469,101.04768,"C4H7NO2","Diacetylmonoxime",null,7.35094368682491,null,null,"KEGG",null,null,"C07509",{"$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,7.214074446123188,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"},{"$nulls":6},{"v":-0.81,"d":"-0.810"},{"v":-0.81,"d":"-0.810"},-0.825,0,null,"AAA"]
[471,101.07015,"C2H7N5","Biguanide",null,56.77829959674145,null,null,"KEGG",null,null,"C07672",{"$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"},{"$nulls":11},{"v":-6.29,"d":"-6.290"},{"v":-6.11,"d":"-6.110"},-4.914,0]
[472,101.08406,"C5H11NO","Betaine aldehyde",null,13.829431367774038,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00576","C00576",null,"HMDB01252","BETAINE_ALDEHYDE","7418-61-3",3074,278,"SXKNCCSPZDCRFD-UHFFFAOYSA-N","C[N+](C)(C)CC=O",-4.65,-4.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.09,0,1,1,-8.2,{"$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,6.305639946254024,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,5.705136959798927,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,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.25,"d":"1.250"},1.249,0]
[475,101.08406,"C5H11NO","4-Methylaminobutanal",null,10.272296710733082,null,null,"KEGG_Metacyc","N-methyl-&amp;Delta;1-pyrrolinium cation biosynthesis",null,"C10974",null,null,"CPD-7993",{"$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,9.834791004363536,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,6.1743602614436455,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,6.1743602614436455,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,8.475179761385025,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,{"$nulls":13},{"v":-1.44,"d":"-1.440"},{"v":-1.02,"d":"-1.020"},0.362,0]
[480,101.12045,"C6H15N","Triethylamine",null,8.125444952217167,null,null,"KEGG_Metacyc",null,null,"C14691",null,null,"TRIETHYLAMINE","121-44-8",35026,null,"ZMANZCXQSJIPKH-UHFFFAOYSA-N","CCN(CC)CC",1.18,-2.24,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},101.12,0,1,null,10.2,{"$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,11.707731075725547,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,{"$nulls":14},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.093,0]
[482,101.99531,"C3H2O4","ketopyruvate",null,8.115545121617089,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.37,"d":"-3.370"},-3.374,0]
[483,102.02517,"C3H6N2S","Ethylenethiourea",null,13.867153346927873,null,null,"KEGG",null,null,"C14398",{"$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",{"v":6.78,"d":"6.78000"},7.703758705466856,"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":6.14,"d":"6.14000"},8.216192571057524,"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":9.39,"d":"9.39000"},8.282687277937926,"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,8.177680551273225,"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,8.177680551273225,"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,8.177680551273225,"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,6.009704652164103,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"},{"$nulls":7},{"v":0.45,"d":"0.450"},{"v":0.45,"d":"0.450"},0.445,0]
[491,102.0317,"C4H6O3","4-Hydroxycrotonicacid",null,9.512386027629292,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.21,"d":"-3.210"},-3.852,0]
[492,102.04293,"C3H6N2O2","N-Formiminoglycine",null,13.283577341354935,"Central","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","map00230+C02718","C02718",null,null,"N-FORMIMINO-GLYCINE","2140-03-06",7275,null,"LLKCTZRWBHOKFF-UHFFFAOYSA-N","N\\C=N\\CC(O)=O",-3.09,-3.13,{"v":0.9522732789657962,"d":"0.95"},{"v":0.999999601892988,"d":"1.00"},2,0,0,{"v":0.02,"d":"0.020"},102.04,2,4,null,10.3,{"v":-9.4,"d":"-9.40"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.111,0,null,"Formiminoglycine_N-Formimidoylglycine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[493,102.04293,"C3H6N2O2","Cycloserine",null,9.918209583937774,null,"Xenobiotics Drugs etc","KEGG_Metacyc_Lipidmaps","Non-ribosomal peptide/polyketide hybrids",null,"C08057","LMPK14000007",null,"CPD-2482","68-41-7",40009,1918,"DYDCUQKUCUHJBH-UWTATZPHSA-N","NC1CONC1=O",-2.77,-3.52,{"v":0.2007600089131029,"d":"0.20"},{"v":0.99998415132926,"d":"1.00"},0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0,null,"D-Cycloserine"]
[494,102.04293,"C3H6N2O2","L-cycloserine",null,9.918209583937774,null,null,"KEGG_Metacyc",null,null,"C06682",null,null,"CPD-2483","68-39-3",null,null,"DYDCUQKUCUHJBH-UHFFFAOYSA-N","NC1CONC1=O",-2.77,-3.52,{"v":0.2007600089131029,"d":"0.20"},{"v":0.99998415132926,"d":"1.00"},0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0,null,"DL-Cycloserine"]
[495,102.06808,"C5H10O2","Pentanoate",null,7.00209284822458,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C00803","LMFA01010005","HMDB00892","VALERATE","109-52-4",17418,110,"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","CCCCC(O)=O",1.37,1.35,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":-0.99,"d":"-0.990"},-2.033,0,null,"Valerate_Pentanoic acid_Valeric acid_Valerianic acid_n-Pentanoate_n-Valeric acid"]
[496,102.06808,"C5H10O2","3-Methylbutanoic acid",null,7.3525314542159625,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08262","LMFA01020181","HMDB00718","ISOVALERATE","503-74-2",28484,109,"GWYFCOCPABKNJV-UHFFFAOYSA-N","CC(C)CC(O)=O",1.21,1.2,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$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,7.209264157839166,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,7.41866806897304,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"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":-0.86,"d":"-0.860"},-1.844,0]
[499,102.06808,"C5H10O2","methylacetoin",null,6.878158681617119,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":0.29,"d":"0.290"},{"v":0.29,"d":"0.290"},0.291,0]
[500,102.07931,"C4H10N2O","N-Nitrosodiethylamine",null,5.7188205733870765,null,null,"KEGG",null,null,"C14422",{"$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,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.752,0,null,"NDEA_Diethylnitrosamine"]
[501,102.07931,"C4H10N2O","&gamma;-aminobutyramide",null,13.112810708779495,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-3.89,"d":"-3.890"},-2.458,0]
[502,102.10447,"C6H14O","dipropylether",null,5.207507965884077,null,null,"Metacyc",{"$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,5.673795142052466,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"},{"$nulls":7},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.694,0]
[504,102.1157,"C5H14N2","Cadaverine",null,20.596906493243488,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation__Glutathione metabolism__Alkaloid biosynthesis II","map00310+C01672","C01672",null,"HMDB02322","CADAVERINE","462-94-2",3288,3236,"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","NCCCCCN",-0.4,-6.47,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$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,21.775211006044415,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,5.833792519446984,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,{"$nulls":15},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.898,0]
[507,103.02694,"C3H5NO3","2-Aminomalonate semialdehyde",null,10.32498706346347,null,null,"KEGG_Metacyc_HMDB",null,null,"C11822",null,"HMDB11602","2-AMINOMALONATE-SEMIALDEHYDE",null,1020,null,"XMTCKNXTTXDPJX-REOHCLBHSA-N","N[C@@H](C=O)C(O)=O",-3.69,-3.69,{"v":0.015601662241829623,"d":"0.02"},{"v":0.9999999698339019,"d":"1.00"},2,0,0,0.019,103.03,2,4,null,7.2,{"v":-7.8,"d":"-7.80"},{"$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,9.40665042400404,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,8.044319870954451,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,10.157266836675129,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"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-4.46,"d":"-4.460"},-4.661,0]
[511,103.03818,"C2H5N3O2","Biuret",null,10.579124496529255,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791+C06555","C06555",null,null,"CPD-809","108-19-0",3135,null,"OHJMTUPIZMNBFR-UHFFFAOYSA-N","NC(=O)NC(N)=O",-1.71,-1.71,{"v":7.94328234724279e-18,"d":"0.00"},{"v":1.5823855319903606E-3,"d":"0.00"},0,0,0,0.029,103.04,3,2,null,-8.1,{"$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,7.335438019704007,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"},{"$nulls":7},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},0,null,"N-Methyl-N-nitrosourea_NMH"]
[513,103.0422,"C7H5N","Benzonitrile",null,5.8287118163253515,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632+C09814","C09814",{"$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,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.829,0,null,"Phenyl cyanide_Cyanobenzene"]
[514,103.06333,"C4H9NO2","4-Aminobutanoate",{"v":12.5,"d":"12.50000"},12.450407383474595,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Arginine and proline metabolism__Glutamate metabolism__beta-Alanine metabolism__Butanoate metabolism","map00330+C00334","C00334","LMFA01100039","HMDB00112","4-AMINO-BUTYRATE","56-12-2",1786,null,"BTCSSZJGUNDROE-UHFFFAOYSA-N","NCCCC(O)=O",-3.12,-3.57,{"v":0.9406490568972323,"d":"0.94"},{"v":0.9999683782233667,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.2,{"$nulls":5},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-3.15,"d":"-3.150"},{"v":-3.12,"d":"-3.120"},-3.142,0,null,"4-Aminobutanoic acid_4-Aminobutyrate_4-Aminobutyric acid_gamma-Aminobutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[517,103.06333,"C4H9NO2","N,N-Dimethylglycine",null,11.193531389534947,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C01026","C01026",null,"HMDB00092","DIMETHYL-GLYCINE","1118-68-9",7077,277,"FFDGPVCHZBVARC-UHFFFAOYSA-N","CN(C)CC(O)=O",-3.2,-3.2,{"v":0.8336624691834379,"d":"0.83"},{"v":0.9999999205671828,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},103.06,1,3,null,9.7,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-3.2,"d":"-3.200"},-3.259,0,null,"Dimethylglycine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[518,103.06333,"C4H9NO2","L-3-Amino-isobutanoate",null,12.643601965939446,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280+C03284","C03284",null,"HMDB02166","CPD-466",null,6167,6520,"QCHPKSFMDHPSNR-VKHMYHEASA-N","C[C@@H](CN)C(O)=O",-2.76,-3.2,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"(S)-3-Amino-isobutyrate_L-3-Amino-isobutyrate_(S)-3-Amino-isobutanoate_(S)-3-Amino-2-methylpropanoate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[515,103.06333,"C4H9NO2","(S)-2-Aminobutanoate",null,11.34518110302801,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino fatty acids",null,"C02356","LMFA01100034","HMDB00452","CPD0-1942","1492-24-6",376,35945,"QWCKQJZIFLGMSD-VKHMYHEASA-N","CC[C@H](N)C(O)=O",-2.45,-2.49,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0,null,"(S)-2-Aminobutanoic acid_(S)-2-Aminobutyric acid"]
[516,103.06333,"C4H9NO2","[FA amino(4:0)] 2R-amino-butanoic acid",null,11.34518110302801,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino Fatty Acids",null,"C02261","LMFA01100043","HMDB00650","CPD0-1952","2623-91-8",4079,35950,"QWCKQJZIFLGMSD-GSVOUGTGSA-N","CC[C@@H](N)C(O)=O",-2.45,-2.49,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0,null,"D-2-Aminobutyrate_D-2-Aminobutyric acid_D-2-Aminobutanoic acid_(R)-2-Aminobutanoic acid"]
[519,103.06333,"C4H9NO2","(R)-3-Amino-2-methylpropanoate",null,12.643601965939446,null,null,"KEGG_Metacyc_HMDB",null,null,"C01205",null,"HMDB02299","CPD-471",null,320,6599,"QCHPKSFMDHPSNR-GSVOUGTGSA-N","C[C@H](CN)C(O)=O",-2.76,-3.2,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"D-3-Amino-isobutanoate"]
[520,103.06333,"C4H9NO2","N-methylalanine",null,12.682582462640143,null,null,"KEGG_Metacyc",null,null,"C02721",null,null,"CPD-298","3913-67-5",7309,null,"GDFAOVXKHJXLEI-VKHMYHEASA-N","CN[C@@H](C)C(O)=O",-2.75,-2.77,{"v":0.9617134961177453,"d":"0.96"},{"v":0.9999998415107059,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.75,"d":"-2.750"},{"v":-2.76,"d":"-2.760"},-2.768,0,null,"N-Methyl-L-alanine"]
[521,103.06333,"C4H9NO2","N-Ethylglycine",null,12.354460900600944,null,null,"KEGG_Metacyc",null,null,"C11735",null,null,"CPD-10490",null,7267,null,"YPIGGYHFMKJNKV-UHFFFAOYSA-N","CCNCC(O)=O",-2.97,-2.98,{"v":0.9617134961177453,"d":"0.96"},{"v":0.9999998415107059,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.97,"d":"-2.970"},{"v":-2.97,"d":"-2.970"},{"v":-2.98,"d":"-2.980"},0]
[522,103.06333,"C4H9NO2","2-Amino-2-methylpropanoate",null,12.368226698037041,null,null,"KEGG_HMDB",null,null,"C03665",null,"HMDB01906",null,"62-57-7",993,37,"FUOOLUPWFVMBKG-UHFFFAOYSA-N","CC(C)(N)C(O)=O",-2.54,-2.58,{"v":0.8336624691834379,"d":"0.83"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.019,103.06,2,3,null,9.7,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.55,"d":"-2.550"},{"v":-2.55,"d":"-2.550"},-2.614,0,null,"2-Aminoisobutyric acid"]
[523,103.06333,"C4H9NO2","HBA",null,8.215765753638177,null,null,"KEGG",null,null,"C11109",{"$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,9.194031704706047,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"},{"$nulls":12},{"v":-3.73,"d":"-3.730"},{"v":-2.63,"d":"-2.630"},-1.234,0]
[525,103.06333,"C4H9NO2","DL-3-aminobutyrate",null,12.90613897752128,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-2.89,"d":"-2.890"},-2.899,0]
[526,103.06333,"C4H9NO2","N-methyl-&beta;-alanine",null,12.459756938298991,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.08,"d":"-3.080"},{"v":-3.1,"d":"-3.100"},0]
[527,103.06333,"C4H9NO2","1-nitrobutane",null,6.658607584109937,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.34,"d":"1.340"},{"v":1.34,"d":"1.340"},1.126,0]
[528,103.09971,"C5H13NO","Choline",{"v":17.14,"d":"17.14000"},15.96610750791478,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism","map00260+C00114","C00114",null,"HMDB00097","CHOLINE","62-49-7",3665,56,"OEYIOHPDSNJKLS-UHFFFAOYSA-N","C[N+](C)(C)CCO",-4.66,-4.66,{"v":1.000000000000631,"d":"1.00"},{"v":9.99990000099999e-06,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.11,1,1,1,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-4.66,"d":"-4.660"},{"v":-4.66,"d":"-4.660"},-4.662,0,null,"Bilineurine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[529,104.01096,"C3H4O4","Malonate",{"v":12.86,"d":"12.86000"},11.195381483715842,"Central","Nucleotide Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyrimidine metabolism__beta-Alanine metabolism","map00240+C00383","C00383","LMFA01170041","HMDB00691","MALONATE","141-82-2",6660,3237,"OFOBLEOULBTSOW-UHFFFAOYSA-N","OC(=O)CC(O)=O",-0.33,-1.44,{"v":0,"d":"0.00"},{"v":1.9992060510332508,"d":"2.00"},2,0,0,0.019,104.01,2,4,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-3.41,"d":"-3.410"},{"v":-5.34,"d":"-5.340"},-6.809,0,null,"Malonic acid_Propanedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[530,104.01096,"C3H4O4","Hydroxypyruvate",null,9.78902870092228,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glyoxylate and dicarboxylate metabolism","map00260+C00168","C00168",null,"HMDB01352","OH-PYR","1113-60-6",5813,482,"HHDDCCUIIUWNGJ-UHFFFAOYSA-N","OCC(=O)C(O)=O",-0.75,-1.73,{"v":3.9810717055333844E-13,"d":"0.00"},{"v":1.000009601792989,"d":"1.00"},2,0,0,0.019,104.01,2,4,null,-3.4,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.26,"d":"-4.260"},{"v":-4.28,"d":"-4.280"},0,null,"Hydroxypyruvic acid_3-Hydroxypyruvate_3-Hydroxypyruvic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[531,104.01096,"C3H4O4","2-Hydroxy-3-oxopropanoate",null,10.22889021473818,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Ascorbate and aldarate metabolism__Glyoxylate and dicarboxylate metabolism","map00053+C01146","C01146",null,"HMDB06938","TARTRONATE-S-ALD","2480-77-5",1123,null,"QWBAFPFNGRFSFB-UHFFFAOYSA-N","OC(C=O)C(O)=O",-1.2,-1.79,{"v":3.163862553360741e-14,"d":"0.00"},{"v":1.0001984864297215,"d":"1.00"},2,0,0,0.019,104.01,2,4,null,-4.5,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-3.63,"d":"-3.630"},{"v":-4.67,"d":"-4.670"},-4.733,0,null,"Tartronate semialdehyde","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[532,104.02219,"C2H4N2O3","Urea-1-carboxylate",null,12.402766933942333,"Central","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism__Atrazine degradation","map00330+C01010","C01010",null,null,"CPD-578",null,9889,null,"AVWRKZWQTYIKIY-UHFFFAOYSA-N","NC(=O)NC(O)=O",-0.9,-1.37,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":1.0000000000251188,"d":"1.00"},0,0,0,0.029,104.02,3,3,null,-9.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.8,"d":"14.80"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":-3.18,"d":"-3.180"},{"v":-4.35,"d":"-4.350"},-4.429,0,null,"Allophanate_Allophanic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme","Yeastcyc"]
[533,104.02959,"C4H8OS","tetrahydrothiophene 1-oxide",null,6.9703229487246245,null,null,"KEGG_Metacyc",null,null,"C05864",null,null,"TETRAHYDROTHIOPHENE-1-OXIDE","1600-44-8",null,null,"HYYPTQKNNHAOBO-UWWLDHJCSA-N","O=S1CCCC1",-0.85,-0.7,{"v":3.981071705534968E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-6.4,{"$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",{"$nulls":9},"Ecocyc"]
[534,104.02959,"C4H8OS","3-methylthiopropanal",null,5.74628548541273,null,null,"Metacyc","methionine degradation III",{"$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,6.159731697807893,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,6.327364295338505,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,6.327364327724679,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":8.94,"d":"8.94000"},9.424320966676708,"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,9.134791360524174,"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,9.065497505234854,"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,9.31513229030785,"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,9.31513229030785,"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,9.424320966676708,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,6.106895653325843,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,9.065497505234854,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,6.962140394923305,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"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},-0.326,0]
[547,104.04735,"C4H8O3","3,4-dihydroxy-2-butanone",null,8.2119766681147,null,null,"Metacyc",{"$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"},{"$nulls":5},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.189,0]
[548,104.04735,"C4H8O3","D-3-hydroxy-butyrate",null,9.424320966676708,null,null,"Metacyc_HMDB",{"$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,9.31513229030785,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,9.544246171487318,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"},{"$nulls":6},{"v":-1.6,"d":"-1.600"},{"v":-3.23,"d":"-3.230"},-3.556,0]
[551,104.05858,"C3H8N2O2","L-2,3-Diaminopropanoate",null,15.923316014199303,null,null,"KEGG_Metacyc_HMDB",null,null,"C03401",null,"HMDB02006","L-23-DIAMINOPROPANOATE","4033-39-0",6153,6429,"PECYZEOJVXMISF-REOHCLBHSA-N","NC[C@H](N)C(O)=O",-4.15,-6.77,{"v":0.8032052767060504,"d":"0.80"},{"v":0.9999998741074747,"d":"1.00"},2,0,0,0.029,104.06,3,4,null,9.6,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-5.24,"d":"-5.240"},{"v":-4.19,"d":"-4.190"},-4.223,0,null,"L-2,3-Diaminopropionate_L-2,3-Diaminopropionic acid_L-2,3-Diaminopropanoic acid"]
[552,104.05858,"C3H8N2O2","serinamide",null,10.738000827036851,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-4.71,"d":"-4.710"},{"v":-3.02,"d":"-3.020"},-2.463,0]
[553,104.0626,"C8H8","Styrene",null,5.37119956660287,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation__Styrene degradation","map00642+C07083","C07083",null,null,"CPD-1092","100-42-5",9296,null,"PPBRXRYQALVLMV-UHFFFAOYSA-N","C=Cc1ccccc1",2.71,2.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},104.06,0,0,{"$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,13.583515661593228,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"},{"$nulls":7},{"v":-3.89,"d":"-3.890"},{"v":-3.34,"d":"-3.340"},-1.961,0]
[555,105.0327,"C5H3N3","Cyanopyrazine",null,6.7216794248443374,null,null,"KEGG",null,null,"C02018",{"$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"},{"$nulls":12},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},0,null,"2-Cyanopyrazine"]
[556,105.04259,"C3H7NO3","L-Serine",{"v":12.91,"d":"12.91000"},13.587739366856567,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Cyanoamino acid metabolism__Sphingolipid metabolism__Methane metabolism__Sulfur metabolism","map00260+C00065","C00065",null,"HMDB00187","SER","56-45-1",6301,35687,"MTCFGRXMJLQNBG-REOHCLBHSA-N","N[C@@H](CO)C(O)=O",-4.02,-4.04,{"v":0.4426883662389664,"d":"0.44"},{"v":1.0000005309569564,"d":"1.00"},2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,"L-2-Amino-3-hydroxypropionic acid_L-3-Hydroxy-alanine_Serine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[557,105.04259,"C3H7NO3","D-Serine",null,13.587739366856567,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00740","C00740",null,"HMDB03406","D-SERINE","312-84-5",4245,6920,"MTCFGRXMJLQNBG-UWTATZPHSA-N","N[C@H](CO)C(O)=O",-4.02,-4.04,{"v":0.4426883662389664,"d":"0.44"},{"v":1.0000005309569564,"d":"1.00"},2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[558,105.04259,"C3H7NO3","2-nitro-1-propanol",null,9.374565321004772,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-0.26,"d":"-0.260"},{"v":-0.58,"d":"-0.580"},-1.893,0]
[559,105.05785,"C7H7N","4-vinylpyridine",null,5.783925577574919,null,null,"Metacyc",{"$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,9.867114601012595,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,{"$nulls":13},{"v":-2.64,"d":"-2.640"},{"v":-2.21,"d":"-2.210"},{"v":-0.82,"d":"-0.820"},0]
[561,105.07898,"C4H11NO2","Diethanolamine",null,12.074623142154508,"Central","Lipid Metabolism","KEGG_HMDB","Glycerophospholipid metabolism","map00564+C06772","C06772",null,"HMDB04437",null,"111-42-2",4519,3239,"ZBCBWPMODOFKDW-UHFFFAOYSA-N","OCCNCCO",-1.57,-4.81,{"v":0.666139424589447,"d":"0.67"},{"v":6.270795077692409E-7,"d":"0.00"},4,0,0,0.029,105.08,3,3,null,9.3,{"v":-2.5,"d":"-2.50"},{"v":-2.5,"d":"-2.50"},{"$nulls":3},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-4.7,"d":"-4.700"},{"v":-3.42,"d":"-3.420"},-2.021,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[562,105.07898,"C4H11NO2","2-Amino-2-methyl-1,3-propandiol",null,14.28608859056581,null,null,"KEGG",null,null,"C11260",{"$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,10.121702775149076,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,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0,null,"Silver_Argentum_Ag_Ag+"]
[564,105.89782,"Ag","Ag+",null,10.121702775149076,null,null,"Metacyc_HMDB",{"$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,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0]
[565,105.98216,"C3H3O2Cl","cis-3-Chloroacrylic acid",null,7.863565165146408,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06615","C06615",{"$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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[566,105.98216,"C3H3O2Cl","trans-3-Chloroacrylic acid",null,7.863565165146408,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06614","C06614",{"$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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[567,106.00662,"C3H3FO3","fluoropyruvate",null,8.037292377168546,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-2.76,"d":"-2.760"},{"v":-3.37,"d":"-3.370"},-3.389,0]
[568,106.00885,"C3H6O2S","S-Methylthioglycolate",null,7.845820742759982,null,null,"KEGG_Metacyc",null,null,"C03173",null,null,"S-METHYLTHIOGLYCOLATE","2444-37-3",8966,null,"HGTBAIVLETUVCG-UHFFFAOYSA-N","CSCC(O)=O",0.39,0.33,{"v":0,"d":"0.00"},{"v":0.9999748817666264,"d":"1.00"},2,0,0,0.009,106.01,1,2,{"$nulls":7},{"v":4.4,"d":"4.40"},{"$nulls":7},{"v":-0.77,"d":"-0.770"},{"v":-2.53,"d":"-2.530"},-3.106,0,null,"(Methylthio)acetic acid"]
[569,106.00885,"C3H6O2S","3-mercaptopropionate",null,8.677379856419925,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-0.53,"d":"-0.530"},{"v":-2.31,"d":"-2.310"},-3.055,0]
[570,106.02661,"C3H6O4","D-Glycerate",null,11.85502926128587,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism","map00260+C00258","C00258",null,"HMDB00139","GLYCERATE","473-81-4",4187,280,"RBNPOMFGQQGHHO-UWTATZPHSA-N","OC[C@@H](O)C(O)=O",-1.52,-1.86,{"v":1.079432823471422e-12,"d":"0.00"},{"v":1.0000293610850914,"d":"1.00"},2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0,null,"Glycerate_(R)-Glycerate_Glyceric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[571,106.02661,"C3H6O4","L-Glycericacid",null,11.85502926128587,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0]
[572,106.03132,"CH6N4S","Thiocarbohydrazide",null,11.132705638833928,null,null,"KEGG",null,null,"C11214",{"$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,5.712882446154146,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,6.279845377439374,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"},{"$nulls":7},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},0]
[575,106.063,"C4H10O3","Diethylene glycol",null,7.639263611034576,null,null,"KEGG",null,null,"C14689",{"$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,5.42412291024019,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,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"1,4-Dimethylbenzene_p-Methyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[577,106.07825,"C8H10","Ethylbenzene",null,5.303783788547779,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C07111","C07111",null,null,"ETHYLBENZENE","100-41-4",4898,null,"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","CCc1ccccc1",2.93,2.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$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,5.42412291024019,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,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"1,3-Dimethylbenzene_1,3-Xylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[579,106.07825,"C8H10","o-Xylene",null,5.42412291024019,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07212","C07212",null,null,"CPD-1421","95-47-6",10611,null,"CTQNGGLPUBDAKN-UHFFFAOYSA-N","Cc1ccccc1C",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$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,15.612808137319211,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"},{"$nulls":12},{"v":-6.99,"d":"-6.990"},{"v":-5.16,"d":"-5.160"},-2.736,0]
[581,107.03711,"C6H5NO","Nitrosobenzene",null,5.585325951758695,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06876","C06876",null,null,"NITROSOBENZENE","586-96-9",7597,null,"NLRKCXQQSUWLCH-UHFFFAOYSA-N","O=Nc1ccccc1",2.05,2.05,{"v":3.9810715470456561E-8,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,1,null,1.6,{"$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,6.190003739306606,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"},{"$nulls":12},{"v":0.46,"d":"0.460"},{"v":0.47,"d":"0.470"},0.468,0,null,"3-Pyridinecarboxaldehyde_Nicotinaldehyde"]
[583,107.03711,"C6H5NO","2-pyridinecarboxaldehyde",null,5.91538080520232,null,null,"Metacyc",{"$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,9.985334967405171,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"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[585,107.03826,"C3H6FNO2","alpha-Fluoro-beta-alanine",null,11.061967676918208,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16632","C16632",{"$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",{"$nulls":6},"hsa","dme"]
[586,107.03826,"C3H6FNO2","&beta;-fluoro-L-alanine",null,9.985334967405171,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[587,107.0735,"C7H9N","N-Methylaniline",null,6.263048287018039,null,null,"KEGG_Metacyc",null,null,"C02299",null,null,"N-METHYLANILINE","100-61-8",7312,null,"AFBPFSWMIHJQDM-UHFFFAOYSA-N","CNc1ccccc1",1.45,0.25,{"v":5.0116211602181977E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,4.7,{"$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,8.762478655796736,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,{"$nulls":13},{"v":-1.89,"d":"-1.890"},{"v":-0.96,"d":"-0.960"},0.475,0,null,"Benzenemethanamine"]
[589,107.0735,"C7H9N","2-Aminotoluene",null,6.372740659774753,null,null,"KEGG",null,null,"C14403",{"$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,{"$nulls":15},{"v":1.62,"d":"1.620"},{"v":1.66,"d":"1.660"},1.658,0,null,"o-Toluidine"]
[590,107.99781,"C3H5O2Cl","[FA (3:0)] 2-chloro-propanoic acid",null,7.842976454149045,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090027",{"$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,7.842976454149045,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,{"$nulls":7},-1.188,-2.516,-2.643,0]
[592,107.99781,"C3H5O2Cl","[FA (3:0)] 2R-chloropropanoic acid",null,7.842976454149045,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090033",{"$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,12.043229585858517,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,6.148768892713359,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,6.023562199131049,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,8.67249176209207,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,6.369691520230233,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",{"$nulls":8},"Yeastcyc"]
[598,108.05752,"C7H8O","4-Cresol",null,6.132385184674318,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__Trinitrotoluene degradation","map00622+C01468","C01468",null,"HMDB01858","CPD-108","106-44-5",1816,4236,"IWDCLRJOBJJRNH-UHFFFAOYSA-N","CC1=CC=C(O)C=C1",2.18,2.18,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,108.06,1,1,null,-5.4,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,"p-Cresol_4-Hydroxytoluene_4-Methylphenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[599,108.05752,"C7H8O","o-Cresol",null,6.132385184674317,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C01542","C01542",null,"HMDB02055","CPD-109","95-48-7",10609,null,"QWVGKYWNOKOFNN-UHFFFAOYSA-N","CC1=CC=CC=C1O",2.18,2.18,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,"2-Hydroxytoluene_o-Methylphenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[600,108.05752,"C7H8O","3-Cresol",null,6.120081068566886,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C01467","C01467",null,"HMDB02048","CPD-112","108-39-4",1476,null,"RLSSMJSEOOYNOY-UHFFFAOYSA-N","CC1=CC(O)=CC=C1",2.18,2.18,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.153,0,null,"m-Cresol_3-Hydroxytoluene"]
[601,108.05752,"C7H8O","Anisole",null,5.6666875927791285,null,null,"KEGG_Metacyc",null,null,"C01403",null,null,"CPD-395","100-66-3",2736,null,"RDOXTESZEPMUJZ-UHFFFAOYSA-N","COc1ccccc1",1.82,1.82,{"v":1.5848931924610857E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},108.06,0,1,null,-4.8,{"$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":4.87,"d":"4.87000"},6.917106928541307,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,{"$nulls":13},{"v":1.13,"d":"1.130"},{"v":1.36,"d":"1.360"},1.365,0,null,"Hydrazinobenzene_Phenyldiazane"]
[603,108.06875,"C6H8N2","Phenylenediamine",null,7.819119141720084,null,null,"KEGG_Metacyc",null,null,"C02454",null,null,"CPD-10835","25265-76-3",8092,null,"WZCQRUWWHSTZEM-UHFFFAOYSA-N","NC1=CC=C(N)C=C1",0.48,-1.98,{"v":3.153309182260213E-3,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,6.5,{"v":3,"d":"3.00"},{"$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,7.809826781245512,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"},{"$nulls":12},{"v":0.25,"d":"0.250"},{"v":0.31,"d":"0.310"},0.315,0,null,"o-Phenylenediamine_2-Phenylene diamine"]
[605,109.01975,"C2H7NO2S","Hypotaurine",null,11.154923252815681,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430+C00519","C00519",null,"HMDB00965","HYPOTAURINE","300-84-5",5839,281,"VVIUBCNYACGLLV-UHFFFAOYSA-N","NCCS(O)=O",-2.27,-2.27,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999999996018928,"d":"1.00"},2,0,0,0.018,109.02,2,3,null,9.6,{"$nulls":5},{"v":-0.4,"d":"-0.40"},{"$nulls":7},{"v":-2.27,"d":"-2.270"},{"v":-2.27,"d":"-2.270"},-2.351,0,null,"2-Aminoethanesulfinic acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[606,109.02896,"C6H5O2","Benzosemiquinone",null,5.951609488994305,null,null,"KEGG_Metacyc",null,null,"C02389",null,null,"BENZOSEMIQUINONE",{"$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,5.906429783649446,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"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0]
[609,109.05276,"C6H7NO","2-Aminophenol",null,7.377147606031534,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism__Naphthalene and anthracene degradation","map00380+C01987","C01987",null,null,"2-AMINOPHENOL","95-55-6",1023,null,"CDAWCLOXVUBKRW-UHFFFAOYSA-N","Nc1ccccc1O",0.84,-0.19,{"v":3.1621776634305573E-5,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},0,1,0,0.018,109.05,2,2,null,4.5,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.84,"d":"0.840"},0.822,0,null,"2-Hydroxyaniline_2-Aminobenzenol_o-Aminophenol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[608,109.05276,"C6H7NO","4-Hydroxyaniline",null,7.383719551640263,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__2,4-Dichlorobenzoate degradation","map00361+C02372","C02372",null,"HMDB01169","CPD-259","123-30-8",1856,6051,"PLIKAWJENQZMHA-UHFFFAOYSA-N","Nc1ccc(O)cc1",0.84,-0.92,{"v":2.5112556326196327E-4,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.018,109.05,2,2,null,5.4,{"v":-6.3,"d":"-6.30"},{"$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,6.789573316971923,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,7.339924901189822,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"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.84,"d":"0.840"},{"v":0.78,"d":"0.780"},0,null,"3-Aminophenol_3-Hydroxyaniline"]
[612,109.05276,"C6H7NO","&alpha;-picoline N-oxide",null,8.316359380194305,null,null,"Metacyc",{"$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"},{"$nulls":8},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[613,109.05276,"C6H7NO","3-picoline N-oxide",null,8.467516894843383,null,null,"Metacyc",{"$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"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[614,109.05276,"C6H7NO","4-picoline N-oxide",null,8.467516931907376,null,null,"Metacyc",{"$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"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[615,109.064,"C5H7N3","Brunfelsamidine",null,8.739273562441094,null,null,"KEGG",null,null,"C10133",{"$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"},{"$nulls":11},{"v":-2.63,"d":"-2.630"},{"v":-1.21,"d":"-1.210"},-1.047,0]
[616,109.064,"C5H7N3","Dap",null,8.904411441433114,null,null,"Metacyc",{"$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,8.59534689255092,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,7.160319372491885,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,6.318004881866945,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,{"$nulls":15},{"v":0.63,"d":"0.630"},{"v":0.63,"d":"0.630"},0.633,0]
[620,109.96901,"C3H4Cl2","trans-1,3-Dichloropropene",null,5.64286340334413,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","3-Chloroacrylic acid degradation","map00641+C06609","C06609",null,"HMDB13592","CPD-9112","10061-02-6",18624,null,"UOORRWUZONOOLO-OWOJBTEDSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$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,5.64286340334413,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,10.600769712266406,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"},{"$nulls":6},{"v":-3.83,"d":"-3.830"},{"v":-5.05,"d":"-5.050"},-5.936,0]
[623,110.00376,"C2H6O3S","ethanesulfonate",null,7.96720115560835,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.83,"d":"-2.830"},{"v":-2.83,"d":"-2.830"},-2.828,0]
[624,110.00376,"C2H6O3S","methylmethanesulfonate",null,6.673391083621129,null,null,"Metacyc",{"$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,{"$nulls":15},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.582,0]
[625,110.01328,"C2H7O3P","ethylphosphonate",null,8.896504165759502,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-3.12,"d":"-3.120"},{"v":-3.19,"d":"-3.190"},-3.908,0]
[626,110.01346,"C3H7ClO2","3-choro-1,2-propanediol",null,7.650687403356749,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-0.48,"d":"-0.480"},{"v":-0.48,"d":"-0.480"},-0.484,0]
[627,110.01902,"C6H6S","thiophenol",null,6.284410806707405,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":2.04,"d":"2.040"},{"v":1.32,"d":"1.320"},0.686,0]
[628,110.03678,"C6H6O2","p-Benzenediol",null,7.032474265058395,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__gamma-Hexachlorocyclohexane degradation__Bisphenol A degradation__2,4-Dichlorobenzoate degradation__Riboflavin metabolism","map00350+C00530","C00530",null,"HMDB02434","HYDROQUINONE","123-31-9",5793,6681,"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","Oc1ccc(O)cc1",1.37,1.37,{"v":2.5178508235883294E-15,"d":"0.00"},{"v":0.16884312348384786,"d":"0.17"},0,1,0,0.018,110.04,2,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0,null,"Hydroquinone_1,4-Benzenediol_1,4-Dihydroxybenzene_Benzene-1,4-diol_Quinol_4-Hydroxyphenol","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[629,110.03678,"C6H6O2","Catechol",null,6.969547436694979,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Fluorobenzoate degradation__Naphthalene and anthracene degradation__Fluorene degradation__Carbazole degradation__Benzoate degradation via CoA ligation","map00362+C00090","C00090",null,"HMDB00957","CATECHOL","120-80-9",3467,282,"YCIMNLLNPGFGHC-UHFFFAOYSA-N","Oc1ccccc1O",1.37,1.37,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":0.3340190396212398,"d":"0.33"},0,1,0,0.018,110.04,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0,null,"1,2-Benzenediol_o-Benzenediol_1,2-Dihydroxybenzene_Brenzcatechin_Pyrocatechol",null,"TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[630,110.03678,"C6H6O2","Resorcinol",null,6.921498629461897,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","map00361+C01751","C01751",null,null,"CPD-623","108-46-3",8812,null,"GHMLBKRAJCXXBS-UHFFFAOYSA-N","Oc1cccc(O)c1",1.37,1.37,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.5672126238613024,"d":"0.57"},0,1,0,0.018,110.04,2,2,null,-6,-6,{"$nulls":4},8.9,11,{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.35,"d":"1.350"},1.021,0,null,"Resorcin_1,3-Benzenediol_1,3-Dihydroxybenzene_m-Hydroquinone"]
[631,110.03678,"C6H6O2","[FA (6:2/2:0)] 2,4-hexadienedial",null,5.937372149017472,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000011",{"$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"},{"$nulls":12},0.169,0.169,0.169,0]
[632,110.03678,"C6H6O2","5-Methyl-2-furaldehyde",null,5.992806972338972,null,null,"KEGG",null,null,"C11115",{"$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"},{"$nulls":12},{"v":0.95,"d":"0.950"},{"v":0.95,"d":"0.950"},0.946,0,null,"5-Methyl-2-furfural"]
[633,110.04801,"C5H6N2O","Imidazole-4-acetaldehyde",null,7.135428144518292,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340+C05130","C05130",null,"HMDB03905","IMIDAZOLE_ACETALDEHYDE","645-14-7",5874,null,"MQSRGWNVEZRLDK-UHFFFAOYSA-N","O=CCC1=CN=CN1",-0.75,-1.34,{"v":4.9868787366880215E-3,"d":"0.00"},{"v":1.9998761570396947E-4,"d":"0.00"},2,1,0,0.009,110.05,1,2,null,6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":12.7,"d":"12.70"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-0.8,"d":"-0.800"},-0.748,0,null,"Imidazole acetaldehyde","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[634,110.04801,"C5H6N2O","N-Acetylimidazole",null,7.039289209720607,null,null,"KEGG_Metacyc",null,null,"C02560",null,null,"CPD-434","2466-76-4",7204,null,"VIHYIVKEECZGOU-UHFFFAOYSA-N","CC(=O)n1ccnc1",-0.83,-0.89,{"v":7.9432761376743892E-7,"d":"0.00"},{"v":1.584893192435992e-11,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},110.05,0,2,null,2.9,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":19.8,"d":"19.80"},{"$nulls":7},{"v":-0.83,"d":"-0.830"},{"v":-0.83,"d":"-0.830"},-0.825,0]
[635,110.07316,"C7H10O","[FA (7:2)] 2,4-heptadienal",null,5.389725251704732,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000024",{"$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,{"$nulls":13},1.733,1.733,1.733,0]
[636,110.07316,"C7H10O","[FA (7:2)] 4,6-heptadienal",null,5.341284560511544,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000025",{"$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,9.853120733481722,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,11.879219156288318,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,8.867414484958461,"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,8.193051505451669,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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[641,111.03203,"C5H5NO2","2,6-Dihydroxypyridine",null,7.664056893867348,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C03056","C03056",null,null,"CPD-123","626-06-2",953,null,"WLFXSECCHULRRO-UHFFFAOYSA-N","OC1=CC=CC(=O)N1",0.15,0.15,{"v":8.069174888422175e-15,"d":"0.00"},{"v":1,"d":"1.00"},0,1,0,0.018,111.03,2,2,null,-5.1,{"v":-6.9,"d":"-6.90"},{"$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,10.622105262421874,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,10.622105262421874,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,6.8195193310323,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,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.412,0]
[645,111.03203,"C5H5NO2","hydroxypyridine N-oxide",null,10.035047439240008,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-0.9,"d":"-0.900"},-1.737,0]
[646,111.04326,"C4H5N3O","Cytosine",{"v":10.21,"d":"10.21000"},8.692668371699341,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00380","C00380",null,"HMDB00630","CYTOSINE","71-30-7",4072,283,"OPTASPLRGRRNAP-UHFFFAOYSA-N","NC1=CC=NC(=O)N1",-1.15,-1.63,{"v":6.3294862570876431E-6,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},0,1,0,0.018,111.04,2,3,null,3.8,{"v":1.3,"d":"1.30"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":-1.16,"d":"-1.160"},{"v":-1.15,"d":"-1.150"},-1.201,0,null,null,"Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[647,111.04843,"C6H6FN","2-Fluoroaniline",null,6.545268634434356,null,null,"KEGG",null,null,"C11010",{"$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,6.545271469090547,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,6.5452808540212635,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,11.394815117939231,"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,6.069469684066372,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",{"$nulls":3},"pfa",null,null,"hsa","dme"]
[652,111.94827,"C2H2OCl2","2,2-Dichloroacetaldehyde",null,5.96647497374359,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14858","C14858",{"$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,{"$nulls":5},"pfa",null,null,"hsa","dme"]
[653,111.94827,"C2H2OCl2","Chloroacetyl chloride",null,6.03254888197666,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14859","C14859",{"$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,{"$nulls":5},"pfa",null,null,"hsa","dme"]
[654,111.98303,"CH4O4S","Monomethyl sulfate",null,7.975372951934253,null,null,"KEGG_Metacyc",null,null,"C02704",null,null,"CPD-545","75-93-4",6982,null,"JZMJDSHXVKJFKW-UHFFFAOYSA-N","COS(O)(=O)=O",-0.46,-2.84,{"v":0,"d":"0.00"},{"v":0.999999999996019,"d":"1.00"},1,0,0,0.009,111.98,1,3,{"$nulls":7},{"v":-2.4,"d":"-2.40"},{"$nulls":7},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},0,null,"Methyl sulfate"]
[655,111.98303,"CH4O4S","2-hydroxymethanesulfonate",null,9.760092095011197,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-3.92,"d":"-3.920"},{"v":-3.92,"d":"-3.920"},-3.918,0]
[656,111.99255,"CH5O4P","Hydroxymethylphosphonate",null,10.947922921807269,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C06455","C06455",null,null,"CPD-11729",{"$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,11.208272611842327,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,5.562535546118975,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,{"$nulls":15},{"v":2.58,"d":"2.580"},{"v":2.58,"d":"2.580"},2.577,0,null,"Monochlorobenzene_Benzene chloride_Phenyl chloride"]
[659,112.01605,"C5H4O3","2-Furoate",null,7.972648471747394,null,null,"KEGG_Metacyc_HMDB",null,null,"C01546",null,"HMDB00617","2-FUROATE","88-14-2",1101,2266,"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","OC(=O)C1=CC=CO1",0.69,0.16,{"v":2.511886431509519e-14,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,1,0,0.009,112.02,1,2,null,-4.6,{"$nulls":5},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-2.77,"d":"-2.770"},-2.836,0,null,"2-Furoic acid_2-Furancarboxylic acid_Pyromucic acid"]
[660,112.01605,"C5H4O3","2-oxopenta-3,4-dienoate",null,7.442660958993941,null,null,"Metacyc","hypoglycin biosynthesis",{"$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"},{"$nulls":7},{"v":-1.67,"d":"-1.670"},{"v":-2.44,"d":"-2.440"},{"v":-2.47,"d":"-2.470"},0]
[661,112.01605,"C5H4O3","itaconic anhydride",null,6.414249254010517,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},0]
[662,112.01605,"C5H4O3","3-Furoicacid",null,7.900330927955521,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":-0.44,"d":"-0.440"},{"v":-2.18,"d":"-2.180"},-2.729,0]
[663,112.02728,"C4H4N2O2","Uracil",null,8.47896514763773,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240+C00106","C00106",null,"HMDB00300","URACIL","66-22-8",9882,258,"ISAKRJDGNUQOIC-UHFFFAOYSA-N","O=C1NC=CC(=O)N1",-0.86,-0.86,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.13682273728394975,"d":"0.14"},0,1,0,0.018,112.03,2,2,null,-5.5,{"$nulls":5},{"v":9.8,"d":"9.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.923,0,null,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[null,112.02728,"C4H4N2O2","Orotate(Fragment)",null,10.601149097644903,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00295","C00295",null,"HMDB00226","OROTATE","65-86-1",7787,318,"PXQPEWDEAKTCGB-UHFFFAOYSA-N","OC(=O)C1=CC(=O)NC(=O)N1",-1.23,-1.98,{"v":9.99999999999999e-16,"d":"0.00"},{"v":1.1663620180929894,"d":"1.17"},1,1,0,0.019,156.02,3,4,null,-6,{"$nulls":5},{"v":2.8,"d":"2.80"},{"v":9.7,"d":"9.70"},{"v":13.6,"d":"13.60"},{"$nulls":5},{"v":-3.85,"d":"-3.850"},{"v":-4.72,"d":"-4.720"},-4.831,0,null,"Orotic acid_Uracil-6-carboxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[664,112.03244,"C6H5FO","4-Fluorophenol",null,6.201342605819958,null,null,"KEGG",null,null,"C16485",{"$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,9.045896870219844,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,7.141498964722487,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,8.076001748315987,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,{"$nulls":8},"Humancyc"]
[668,112.05243,"C6H8O2","Cyclohexane-1,3-dione",null,6.107242326566686,null,null,"KEGG_Metacyc",null,null,"C01066",null,null,"CYCLOHEXANE-13-DIONE","504-02-9",4010,null,"HJSLFCCWAKVHIW-UHFFFAOYSA-N","O=C1CCCC(=O)C1",0.82,0.82,{"v":6.940530789282137e-17,"d":"0.00"},{"v":0.6661394245831225,"d":"0.67"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.2,-8.2,{"$nulls":4},8.7,{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.8,"d":"0.800"},0.341,0,null,"1,3-Cyclohexanedione_Dihydroresorcinol"]
[669,112.05243,"C6H8O2","cis-1,2-Dihydrobenzene-1,2-diol",null,8.07600377875707,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C04091","C04091",null,null,"CPD-288",null,10457,null,"YDRSQRPHLBEPTP-OLQVQODUSA-N","O[C@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,-3.3,{"$nulls":4},13.5,14.9,{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0,null,"cis-Benzeneglycol_cis-Cyclohexa-3,5-diene-1,2-diol"]
[670,112.05243,"C6H8O2","Cyclohexan-1,2-dione",null,6.021547943694117,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C06105","C06105",null,null,"CPD0-1349","765-87-7",4008,null,"OILAIQUEIWYQPH-UHFFFAOYSA-N","O=C1CCCCC1=O",1.33,1.33,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-8.5,{"$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,7.076351582498631,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,{"$nulls":7},0.386,-1.386,-2.296,0]
[673,112.05243,"C6H8O2","[FA (6:1)] 3-hexynoic acid",null,6.973692269747587,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030498",{"$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,7.225175598290178,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"},{"$nulls":7},-0.081,-1.853,{"v":-2.56,"d":"-2.560"},0]
[676,112.05243,"C6H8O2","[FA (6:1/2:0)] 2-hexenedial",null,5.763156969422887,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000009",{"$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,5.897911957350103,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,{"$nulls":6},-0.188,-0.188,-0.188,0]
[678,112.05243,"C6H8O2","[FA hydroxy(6:2)] 6-hydroxy-2,4-hexadienal",null,6.499647702672286,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000017",{"$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,8.07600377875707,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"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[680,112.05243,"C6H8O2","1,4-Cyclohexanedione",null,6.465576511351471,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Carbazole degradation","map00629+C08063","C08063",{"$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,6.058433224191111,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"},{"$nulls":7},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.242,0]
[682,112.05243,"C6H8O2","cis-benzene dihydrodiol",null,8.07600377875707,null,null,"Metacyc_HMDB",{"$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"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[683,112.08882,"C7H12O","[FA (7:1)] 2-heptenal",null,5.147675050145936,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000019",{"$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,{"$nulls":13},2.095,2.095,2.095,0]
[684,112.08882,"C7H12O","[FA (7:1)] 3-heptenal",null,5.250364253815411,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000020",{"$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,5.250364212271723,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,{"$nulls":7},1.735,1.735,1.735,0]
[686,112.08882,"C7H12O","[FA (7:1)] 5-heptenal",null,5.25036409953812,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000022",{"$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,5.104588930456723,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,{"$nulls":7},1.793,1.793,1.793,0]
[688,112.08882,"C7H12O","1-methylcyclohexene oxide",null,5.897504793086635,null,null,"Metacyc",{"$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,9.499455064479074,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,{"$nulls":14},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},0,null,"Cadmium"]
[690,112.93671,"HO3S2","Thiosulfate",null,6.5749327398270925,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00270+C00320","C00320",null,"HMDB00257","S2O3",null,33541,5260,"DHCDFWKWKRSZHF-UHFFFAOYSA-M","OS([O-])(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":1.003965485145344,"d":"1.00"},0,0,0,0.009,112.94,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,null,"Hyposulfite","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[691,112.9878,"H4NO4P","O-Phosphorylhydroxylamine",null,13.471009908858992,null,null,"KEGG",null,null,"C03629",{"$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,7.3964354334739495,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"},{"$nulls":8},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0,null,"AI3-23606"]
[693,113.02253,"C3H3N3O2","Azomycin",null,7.906026137263279,null,null,"KEGG",null,null,"C14531",{"$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,8.637143430396192,"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,8.077324330482016,"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,8.637143430396192,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,7.5469215367686004,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,13.248867678395523,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,9.224575268368886,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":9.01,"d":"9.01000"},9.408836756990215,"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,7.046378234917017,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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[702,113.90978,"CCl2S","thiophosgene",null,5.69065013137354,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III",{"$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,{"$nulls":15},{"v":2.21,"d":"2.210"},{"v":2.21,"d":"2.210"},2.207,0]
[703,113.94454,"H2O3S2","H2S2O3",null,7.9006462666393,null,null,"KEGG_Metacyc","sulfur disproportionation II (aerobic) __ superpathway of sulfur oxidation (Acidianus ambivalens) __ superpathway of tetrathionate reduction (Salmonella typhimurium) __ tetrathionate reduction I (to thiosulfate) __ sulfate reduction IV (dissimilatory)",null,"C05529",null,null,"S2O3",null,5587,null,"DHCDFWKWKRSZHF-UHFFFAOYSA-N","OS(O)(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":3.965485145343884E-3,"d":"0.00"},0,0,0,0.018,113.94,2,3,{"$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,10.88876267491839,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,11.094046559068328,"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,9.209360302569143,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"},{"$nulls":6},{"v":-1.22,"d":"-1.220"},{"v":-1.68,"d":"-1.680"},-2.836,0]
[707,114.02517,"C4H6N2S","methimazole",null,6.798895164470963,null,null,"KEGG_Metacyc",null,null,"D00401",null,null,"CPD-11282",null,50673,null,"PMRYVIKBURPHAH-UHFFFAOYSA-N","CN1C=CNC1=S",2.17,0.75,{"v":9.99999999999e-13,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,114.03,1,0,null,-3,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.73,"d":"0.730"},0]
[708,114.03169,"C5H6O3","2-Hydroxy-2,4-pentadienoate",null,8.572463047190215,"Central","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__1,4-Dichlorobenzene degradation__Fluorene degradation__Carbazole degradation__Ethylbenzene degradation__Styrene degradation","map00360+C00596","C00596",null,null,"OXOPENTENOATE","159694-16-3",1113,null,"VHTQQDXPNUTMNB-ONEGZZNKSA-N","OC(=O)C(\\O)=C/C=C",0.54,0.39,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":1.0006226162690879,"d":"1.00"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0,null,"cis-2-Hydroxypenta-2,4-dienoate_Oxopent-4-enoate_2-Oxopent-4-enoate_2-Hydroxypenta-2,4-dienoate","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[709,114.03169,"C5H6O3","[FA oxo(5:0)] 3-oxo-4-pentenoic acid",null,7.339350564868641,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060166",{"$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,7.934157782808633,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"},{"$nulls":6},{"v":-1.96,"d":"-1.960"},{"v":-3.15,"d":"-3.150"},-3.238,0]
[711,114.03169,"C5H6O3","norfuraneol",null,9.002835060051963,null,null,"Metacyc","furaneol biosynthesis",{"$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"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-2.92,"d":"-2.920"},-3.833,0]
[712,114.03169,"C5H6O3","cis-2-hydroxypenta-2,4-dienoate",null,8.572463047190215,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0]
[713,114.03169,"C5H6O3","L-erythro-ascorbate",null,8.122589392820734,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-0.28,"d":"-0.280"},{"v":-1.72,"d":"-1.720"},-3.052,0]
[714,114.04293,"C4H6N2O2","5,6-Dihydrouracil",null,8.621574085055533,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240+C00429","C00429",null,"HMDB00076","DI-H-URACIL","504-07-4",1999,285,"OIVLITBTBDPEFK-UHFFFAOYSA-N","O=C1CCNC(=O)N1",-1.21,-1.21,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0.44268837623770735,"d":"0.44"},0,0,0,0.018,114.04,2,2,null,-7.6,{"$nulls":5},{"v":9.1,"d":"9.10"},{"v":17,"d":"17.00"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.22,"d":"-1.220"},-1.469,0,null,"2,4(1H,3H)-Pyrimidinedione, dihydro-Dihydrouracile_Dihydrouracil_5,6-Dihydro-2,4-dihydroxypyrimidine_Hydrouracil","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[715,114.04293,"C4H6N2O2","N-Methylhydantoin",null,7.93120512284617,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C02565","C02565",null,"HMDB03646","N-METHYLHYDANTOIN",null,7318,null,"RHYBFKMFHLPQPH-UHFFFAOYSA-N","CN1CC(=O)NC1=O",-1.23,-1.23,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":0.111815928267411,"d":"0.11"},0,0,0,0.009,114.04,1,2,null,-8.5,{"$nulls":5},{"v":9.9,"d":"9.90"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.273,0,null,"N-Methylimidazolidine-2,4-dione","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[716,114.04293,"C4H6N2O2","3-Cyano-L-alanine",null,10.044461556294031,"Central","Amino Acid Metabolism","KEGG_Metacyc","Cyanoamino acid metabolism","map00460+C02512","C02512",null,null,"CPD-603","6232-19-5",1477,3241,"BXRLWGXPSRYJDZ-VKHMYHEASA-N","N[C@@H](CC#N)C(O)=O",-3.55,-3.55,{"v":0.015601662241829607,"d":"0.02"},{"v":0.9999999748811363,"d":"1.00"},2,0,0,0.018,114.04,2,4,null,7.2,{"$nulls":5},{"v":1.4,"d":"1.40"},{"$nulls":7},{"v":-3.56,"d":"-3.560"},{"v":-3.9,"d":"-3.900"},-4.608,0,null,"L-3-Cyanoalanine_L-beta-Cyanoalanine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[717,114.04293,"C4H6N2O2","2,5-Dioxopiperazine",null,9.691430764173615,null,null,"KEGG_Metacyc",null,null,"C02777",null,null,"DIOXOPIPERAZINE","106-57-0",939,null,"BXRNXXXXHLBUKK-UHFFFAOYSA-N","O=C1CNC(=O)CN1",-2.21,-2.21,{"v":1.6048458156107746E-14,"d":"0.00"},{"v":7.5680849258104345E-5,"d":"0.00"},0,0,0,0.018,114.04,2,2,null,-4.8,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"$nulls":6},{"v":-2.21,"d":"-2.210"},{"v":-2.21,"d":"-2.210"},-2.211,0,null,"Diketopiperazine_2,5-Diazacyclohexane-1,4-dione_2,5-Piperazinedione_Glycine anhydride"]
[718,114.04293,"C4H6N2O2","Muscimol",null,10.304212897553674,null,null,"KEGG",null,null,"C08311",{"$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,8.317712200972066,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,5.043802247823418,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,6.142462688322877,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,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.039,0,null,"1-Oxa-2-oxocycloheptane_epsilon-Caprolactone_2-Oxepanone_hexano-6-lactone"]
[722,114.06808,"C6H10O2","2-Hydroxycyclohexan-1-one",null,6.880932440983862,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C01147","C01147",null,null,"2-HYDROXYCYCLOHEXAN-1-ONE","533-60-8",1152,null,"ODZTXUXIYGJLMC-UHFFFAOYSA-N","OC1CCCCC1=O",0.62,0.62,{"v":3.162403552708559e-13,"d":"0.00"},{"v":3.9809258117791617E-5,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.9,{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.617,0]
[723,114.06808,"C6H10O2","3-Hydroxycyclohexanone",null,7.075031280534052,null,null,"KEGG_Metacyc",null,null,"C03228",null,null,"3-HYDROXYCYCLOHEXANONE",null,1542,null,"TWEVQGUWCLBRMJ-UHFFFAOYSA-N","OC1CCCC(=O)C1",0.26,0.26,{"v":1.5849330031756545E-12,"d":"0.00"},{"v":7.94958561111521e-07,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-2.8,-7.4,{"$nulls":4},15.1,18.2,{"$nulls":6},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.257,0]
[724,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-3-pentenoic acid",null,7.2660525110449985,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020031",{"$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,6.970511187239615,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"},{"$nulls":7},0.673,-1.082,-2.102,0]
[726,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,2-dimethyl-3-butenoic acid",null,7.013104241236839,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020099",{"$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,7.010425191255646,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",{"$nulls":30},0]
[729,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-2Z-pentenoic acid",null,7.035522449780217,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020114",{"$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,7.266632405799812,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,{"$nulls":7},{"v":0.57,"d":"0.570"},-1.193,-2.173,0]
[731,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,3-dimethyl-2-butenoic Acid",null,7.3343850009281955,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020116",{"$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,6.689355638173416,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,{"$nulls":7},1.282,-0.444,-1.559,0]
[733,114.06808,"C6H10O2","[FA (6:1)] 3-hexenoic acid",null,6.900661917615311,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030009",null,null,"1577-18-0",49285,null,"XXHDAWYDNSXJQM-ONEGZZNKSA-N","CC/C=C/CC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},{"v":0.9999153543260311,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92764153,{"$nulls":7},0.774,-0.988,-1.971,0]
[734,114.06808,"C6H10O2","[FA (6:1)] 4-hexenoic acid",null,6.893808917912971,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030010",{"$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,6.631189812977617,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"},{"$nulls":7},0.877,-0.877,{"v":-1.9,"d":"-1.900"},0]
[736,114.06808,"C6H10O2","[FA (6:0/2:0)] hexanedial",null,5.600029504343972,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000008",{"$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,6.311212992457996,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"},{"$nulls":7},0.419,0.419,0.419,0]
[738,114.06808,"C6H10O2","3,4-hexanedione",null,5.369814452251305,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.797,0]
[739,114.06808,"C6H10O2","2,3-hexanedione",null,5.4505605531441175,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.541,0]
[740,114.06808,"C6H10O2","Delta-Hexanolactone",null,6.15424520117274,null,null,"HMDB",{"$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,5.936384328461589,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,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.089,0]
[742,114.07932,"C5H10N2O","L-proline amide",null,12.812842508988133,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-4.11,"d":"-4.110"},{"v":-3.26,"d":"-3.260"},-1.774,0]
[743,114.07932,"C5H10N2O","3-Amino-2-piperidone",null,9.558637120848205,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":-3.8,"d":"-3.800"},{"v":-2.19,"d":"-2.190"},-1.218,0]
[744,114.10447,"C7H14O","Heptanal",null,5.023718832224569,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty aldehydes",null,"C14390","LMFA06000001",null,"CPD-7620","111-71-7",120941,null,"FXHGMKSSBGDXIY-UHFFFAOYSA-N","CCCCCCC=O",2.1,2.1,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":2.1,"d":"2.100"},{"v":2.1,"d":"2.100"},2.097,0,null,"n-Heptaldehyde"]
[745,114.10447,"C7H14O","Heptan-2-one",null,5.134929742798514,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Oxygenated hydrocarbons",null,"C08380","LMFA12000004","HMDB03671",null,"110-43-0",5672,36780,"CATSNJVOTSVZJV-UHFFFAOYSA-N","CCCCCC(C)=O",2.14,2.14,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.141,0,null,"2-Heptanone_Methyl n-amyl ketone"]
[746,114.10447,"C7H14O","2-methyl-cyclohexanol",null,6.378179278747838,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.646,0]
[747,114.10447,"C7H14O","3-methyl-cyclohexanol",null,6.413758258689806,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.57,"d":"1.570"},{"v":1.57,"d":"1.570"},1.568,0]
[748,114.10447,"C7H14O","4-Heptanone",null,5.065774177023143,null,null,"HMDB",{"$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,5.237160848074924,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,{"$nulls":13},{"v":2.24,"d":"2.240"},{"v":2.24,"d":"2.240"},2.239,0]
[750,114.14085,"C8H18","Octane",null,4.585993336861384,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Hydrocarbons",null,"C01387","LMFA11000002","HMDB01485","CPD-148","111-65-9",7723,6270,"TVMXDCGIABBOFY-UHFFFAOYSA-N","CCCCCCCC",4.02,4.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.14,0,0,{"$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,9.639476184760891,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":11.01,"d":"11.01000"},13.074189333776625,"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,13.074189333776625,"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,7.148041711197752,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"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},0]
[755,115.06333,"C5H9NO2","nitrocyclopentane",null,7.213479800558681,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},1.324,0]
[756,115.09971,"C6H13NO","Trimethylaminoacetone",null,13.114286219901581,null,null,"Metacyc_HMDB","gamma-butyrobetaine degradation __ carnitine degradation II",{"$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,5.880612927814811,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":13.07,"d":"13.07000"},11.193359041624223,"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":11.5,"d":"11.50000"},10.601390655991189,"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,7.989345820850503,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"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.83,"d":"-3.830"},-4.866,0]
[761,116.04082,"C4H8N2S","ADT",null,9.749747479722448,null,null,"KEGG_Metacyc",null,null,"D01584",null,null,"ADT",{"$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,{"$nulls":13},{"v":-1.98,"d":"-1.980"},{"v":-1.53,"d":"-1.530"},-0.211,0]
[762,116.04082,"C4H8N2S","allylthiourea",null,10.473055370225273,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":0.35,"d":"0.350"},{"v":-0.64,"d":"-0.640"},-2.174,0]
[763,116.04735,"C5H8O3","3-Methyl-2-oxobutanoic acid",null,7.292195007428474,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis","map00280+C00141","C00141","LMFA01020274","HMDB00019","2-KETO-ISOVALERATE","759-05-07",1584,120,"QHKABHOOEWYVLI-UHFFFAOYSA-N","CC(C)C(=O)C(O)=O",1.31,0.94,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},2,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-2.1,"d":"-2.100"},-2.217,0,null,"3-Methyl-2-oxobutyric acid_3-Methyl-2-oxobutanoate_2-Oxo-3-methylbutanoate_2-Oxoisovalerate_2-Oxoisopentanoate_alpha-Ketovaline_2-Ketovaline_2-Keto-3-methylbutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[764,116.04735,"C5H8O3","5-Oxopentanoate",null,7.580836651137082,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation","map00310+C03273","C03273","LMFA01060161","HMDB12233","CPD-280",null,2115,null,"VBKPPDYGFUZOAJ-UHFFFAOYSA-N","OC(=O)CCCC=O",-0.11,-0.17,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0.9999808421025533,"d":"1.00"},4,0,0,0.009,116.05,1,3,null,-6.9,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-1.31,"d":"-1.310"},{"v":-3.06,"d":"-3.060"},-3.612,0,null,"Glutarate semialdehyde","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[765,116.04735,"C5H8O3","2-Oxopentanoic acid",null,7.086835858209593,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C06255","LMFA01060004","HMDB01865","CPD-3618","1821-02-9",1262,null,"KDVFRMMRZOCFLS-UHFFFAOYSA-N","CCCC(=O)C(O)=O",1.21,0.85,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.9,"d":"-0.900"},{"v":-2.2,"d":"-2.200"},-2.315,0,null,"2-Oxovalerate_2-Oxopentanoate_alpha-Ketovaleric acid"]
[766,116.04735,"C5H8O3","3-Oxopentanoic acid",null,7.369592687388654,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02233","LMFA01060005",null,"CPD-7705","10191-25-0",1648,null,"FHSUFDYFOHSYHI-UHFFFAOYSA-N","CCC(=O)CC(O)=O",0.7,0.62,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999849456468638,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-0.6,"d":"-0.600"},{"v":-2.32,"d":"-2.320"},-2.807,0,null,"3-Oxopentanoate"]
[767,116.04735,"C5H8O3","[FA oxo(5:0)] 4-oxo-pentanoic acid",null,7.84864521305846,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01060006","HMDB00720",null,"123-76-2",39149,2195,"JOOXCMJARBKPKM-UHFFFAOYSA-N","CC(=O)CCC(O)=O",-0.07,-0.13,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0.9999800478000684,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-7.3,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":19.6,"d":"19.60"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-3.02,"d":"-3.020"},-3.569,0]
[768,116.04735,"C5H8O3","2-Methylacetoaceticacid",null,7.754554214283527,null,null,"Metacyc_HMDB",{"$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,8.298691963537369,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,5.700906577882055,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,5.8434711286780665,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,{"$nulls":7},0.378,0.377,0.355,0]
[772,116.05858,"C4H8N2O2","Diacetylhydrazine",null,8.637358172442894,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16622","C16622",{"$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",{"$nulls":6},"hsa","dme"]
[773,116.05858,"C4H8N2O2","formiminoalanine",null,13.832991425318694,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.57,"d":"-2.570"},{"v":-2.56,"d":"-2.560"},-2.569,0]
[774,116.08373,"C6H12O2","Hexanoic acid",null,6.471944478548666,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","OxidationofVeryLongChainFattyAcids",null,"C01585","LMFA01010006","HMDB00535","HEXANOATE","142-62-1",5702,111,"FUZZWVXGSFPDMH-UHFFFAOYSA-N","CCCCCC(O)=O",1.81,1.8,{"v":0,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},4,0,0,0.009,116.08,1,2,{"$nulls":7},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.26,"d":"1.260"},{"v":-0.48,"d":"-0.480"},-1.567,0,null,"Hexanoate_Hexylic acid_n-Caproic acid"]
[775,116.08373,"C6H12O2","4-Hydroxyhexan-3-one",null,6.030694566497052,null,null,"KEGG_Metacyc",null,null,"C02948",null,null,"CPD-1132","4984-85-4",1866,null,"SKCYVGUCBRYGTE-UHFFFAOYSA-N","CCC(O)C(=O)CC",1.08,1.08,{"v":3.162403552708559e-13,"d":"0.00"},{"v":3.9809530332420853E-5,"d":"0.00"},3,0,0,0.009,116.08,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.4,{"$nulls":6},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0,null,"4-Hydroxy-3-hexanone_Propioin"]
[776,116.08373,"C6H12O2","trans-Cyclohexane-1,2-diol",null,7.714696977466836,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C03739","C03739",null,null,"TRANS-CYCLOHEXANE-12-DIOL","1460-57-7",10722,null,"PFURGBBHAOXLIO-PHDIDXHHSA-N","O[C@@H]1CCCC[C@H]1O",0.21,0.21,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.3090282613056406E-5,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,-3.1,{"$nulls":4},13.9,15.3,{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0,null,"trans-1,2-Cyclohexanediol"]
[777,116.08373,"C6H12O2","[FA methyl(5:0)] 4-methyl-pentanoic acid",null,6.773009354907101,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020076","HMDB00689",null,"646-07-1",null,4191,"FGKJLKRYENPLQH-UHFFFAOYSA-N","CC(C)CCC(O)=O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},3,0,0,0.009,116.08,1,2,{"$nulls":7},5.1,{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":-0.63,"d":"-0.630"},-1.725,0]
[778,116.08373,"C6H12O2","[FA methyl(5:0)] 2-methyl-pentanoic acid",null,6.651205081125758,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020074",{"$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,6.773517043689691,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,{"$nulls":7},1.098,-0.637,-1.726,0]
[780,116.08373,"C6H12O2","[FA ethyl(4:0)] 2-ethyl-butanoic acid",null,6.651697164334838,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020077",{"$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,6.832504239967619,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,7.0956523643244225,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,5.96729204658234,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"},{"$nulls":7},0.781,0.781,0.781,0]
[784,116.08373,"C6H12O2","[FA hydroxy(6:0)] 4-hydroxy-hexanal",null,6.178364790641833,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000013",{"$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,6.211713492440959,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",{"$nulls":30},0]
[787,116.08373,"C6H12O2","Isoamyl formate",null,5.324844852929115,null,null,"KEGG",null,null,"C12293",{"$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,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.485,0]
[788,116.08373,"C6H12O2","Butyl acetate",null,5.398576547381338,null,null,"KEGG",null,null,"C12304",{"$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,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.246,0]
[789,116.08373,"C6H12O2","cis-Cyclohexane-1,2-diol",null,7.714696977466836,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Caprolactam degradation","map00930+C12313","C12313",{"$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,11.259280545158033,"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,5.335240192367966,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,17.68167348567212,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"},{"$nulls":12},{"v":-6,"d":"-6.000"},{"v":-5.16,"d":"-5.160"},-2.407,0]
[793,117.00621,"C3H3NO4","3-Nitroacrylate",null,10.881217813194347,null,null,"KEGG_Metacyc",null,null,"C02231",null,null,"3-NITROACRYLATE",null,1610,null,"MBNRADMGBBUWJK-OWOJBTEDSA-N","OC(=O)\\C=C\\[N+]([O-])=O",-0.05,-1.09,{"v":1,"d":"1.00"},{"v":1.999999683772334,"d":"2.00"},2,0,0,0.009,117.01,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.56,"d":"-3.560"},-3.579,0]
[794,117.02483,"C4H7NOS","Homocysteinethiolactone",null,7.534891501996277,null,null,"HMDB",{"$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,9.595357964641625,"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,10.990542595477446,"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,9.595357964641625,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,9.530379782659788,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"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-4.25,"d":"-4.250"},-4.713,0]
[799,117.04259,"C4H7NO3","Acetylglycine",null,10.09118042917056,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-4.6,"d":"-4.600"},-4.849,0]
[800,117.05383,"C3H7N3O2","Guanidinoacetate",null,17.068548822135934,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00581","C00581",null,"HMDB00128","GUANIDOACETIC_ACID","352-97-6",5560,9,"BPMFZUMJYQTVII-UHFFFAOYSA-N","NC(=N)NCC(O)=O",-3.36,-3.52,{"v":0.9993694405124545,"d":"1.00"},{"v":0.9999974881198781,"d":"1.00"},2,0,0,0.034,117.05,4,5,null,12.2,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-3.36,"d":"-3.360"},-3.361,0,null,"Guanidinoacetic acid_Glycocyamine_N-Amidinoglycine_Guanidoacetic acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[801,117.05785,"C8H7N","Indole",null,6.1907001100458094,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Benzoxazinone biosynthesis","map00380+C00463","C00463",null,"HMDB00738","INDOLE","120-72-9",5900,286,"SIKJAQJRHWYJAI-UHFFFAOYSA-N","N1C=CC2=C1C=CC=C2",2.07,2.07,{"v":0,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},0,2,0,0.009,117.06,1,0,{"$nulls":7},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":2.07,"d":"2.070"},{"v":2.07,"d":"2.070"},2.072,0,null,"2,3-Benzopyrrole","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[802,117.05785,"C8H7N","Phenylacetonitrile",null,5.718984813338561,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C16074","C16074",null,null,"PHENYLACETONITRILE","140-29-4",25979,null,"SUSQOBVLVYHIEX-UHFFFAOYSA-N","N#CCC1=CC=CC=C1",1.52,1.67,{"v":0,"d":"0.00"},{"v":5.011847217534292E-6,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},117.06,0,1,{"$nulls":7},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},1.669,0,null,"Benzyl cyanide",null,"TBR",null,null,"lma","tcr","hsa","dme"]
[803,117.07898,"C5H11NO2","L-Valine",{"v":10.86,"d":"10.86000"},10.82211527984293,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Penicillin and cephalosporin biosynthesis__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00280+C00183","C00183",null,"HMDB00883","VAL","72-18-4",6321,35,"KZSNJWFQEVHDMF-BYPYZUCNSA-N","CC(C)[C@H](N)C(O)=O",-2.09,-2.14,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"2-Amino-3-methylbutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[804,117.07898,"C5H11NO2","Betaine",{"v":10,"d":"10.00000"},9.98918411814274,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00719","C00719",null,"HMDB00043","BETAINE","107-43-7",17750,287,"KWIUHFFTVRNATP-UHFFFAOYSA-N","C[N+](C)(C)CC([O-])=O",-4.49,-3.88,{"v":1,"d":"1.00"},{"v":1.9999998004738082,"d":"2.00"},2,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.86,"d":"-3.860"},{"v":-3.86,"d":"-3.860"},-3.861,0,null,"Trimethylaminoacetate_Glycine betaine_N,N,N-Trimethylglycine_Trimethylammonioacetate","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[805,117.07898,"C5H11NO2","5-Aminopentanoate",null,11.2814046345703,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation__Arginine and proline metabolism","map00310+C00431","C00431","LMFA01100040","HMDB03355","5-AMINOPENTANOATE","660-88-8",2037,6902,"JJMDCOVWQOJGCB-UHFFFAOYSA-N","NCCCCC(O)=O",-2.89,-3.18,{"v":0.9406490568972323,"d":"0.94"},{"v":0.9999498837883978,"d":"1.00"},4,0,0,0.017,117.08,2,3,null,10.2,{"$nulls":5},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-2.92,"d":"-2.920"},{"v":-2.89,"d":"-2.890"},-2.909,0,null,"5-Aminopentanoic acid_5-Aminovaleric acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[806,117.07898,"C5H11NO2","[FA amino(5:0)] 2S-amino-pentanoic acid",null,10.105714069986469,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Amino Fatty Acids",null,"C01826","LMFA01100041",null,"L-2-AMINOPENTANOIC-ACID","6600-40-4",6278,35949,"SNDPXSYFESPGGJ-BYPYZUCNSA-N","CCC[C@H](N)C(O)=O",-2.01,-2.06,{"v":0.7597469266479578,"d":"0.76"},{"v":0.9999994988130175,"d":"1.00"},3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"L-Norvaline_L-2-Aminovaleric acid_L-2-Aminopentanoic acid_(S)-2-Aminopentanoic acid","Central"]
[807,117.07898,"C5H11NO2","4-Methylaminobutyrate",null,11.447095932165606,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C15987","C15987",null,null,"CPD-124","1119-48-8",null,null,"AOKCDAVWJLOAHG-UHFFFAOYSA-N","CNCCCC(O)=O",-2.79,-3.36,{"v":0.975496632449664,"d":"0.98"},{"v":0.9999601908677748,"d":"1.00"},4,0,0,0.017,117.08,2,3,null,10.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"$nulls":7},{"v":-2.93,"d":"-2.930"},{"v":-2.9,"d":"-2.900"},-2.904,0,null,"gamma-N-methylaminobutyrate",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[808,117.07898,"C5H11NO2","D-Norvaline",null,10.105714069986469,null,null,"KEGG_Metacyc",null,null,"C01799",null,null,"CPD0-1950","2013-12-09",4217,null,"SNDPXSYFESPGGJ-SCSAIBSYSA-N","CCC[C@@H](N)C(O)=O",-2.01,-2.06,{"v":0.7597469266479578,"d":"0.76"},{"v":0.9999994988130175,"d":"1.00"},3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"D-2-Aminovaleric acid_D-2-Aminopentanoic acid"]
[809,117.07898,"C5H11NO2","D-Valine",null,10.82211527984293,null,null,"KEGG_Metacyc",null,null,"C06417",null,null,"CPD-3642","640-68-6",4261,null,"KZSNJWFQEVHDMF-SCSAIBSYSA-N","CC(C)[C@@H](N)C(O)=O",-2.09,-2.14,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"(R)-2-Amino-3-methylbutyric acid"]
[810,117.07898,"C5H11NO2","Amyl nitrite",null,5.13106731599786,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C07457",null,"HMDB01382",null,"110-46-3",2691,null,"OWFXIOWLTKNBAP-UHFFFAOYSA-N","CC(C)CCON=O",2.16,2.16,{"v":1.584893192435992e-11,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,null,-1.8,{"$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,11.717968299640257,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"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[812,117.07898,"C5H11NO2","[FA amino(5:0)] 4S-aminopentanoic acid",null,11.717968299640257,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100022",{"$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,11.717968299640257,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"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[814,117.07898,"C5H11NO2","2-Amino-2-methylbutanoate",null,11.015074787664801,null,null,"KEGG",null,null,"C03571",{"$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,9.417736070927116,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"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.153,0]
[816,117.07898,"C5H11NO2","N,N-dimethyl-&beta;-alanine",null,9.850876392014168,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.96,"d":"-2.960"},{"v":-2.96,"d":"-2.960"},-3.057,0]
[817,117.07898,"C5H11NO2","1-nitropentane",null,6.246149493141921,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.79,"d":"1.790"},{"v":1.78,"d":"1.780"},1.557,0]
[818,117.07898,"C5H11NO2","N-Methyl-a-aminoisobutyricacid",null,11.833039019828359,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":-2.32,"d":"-2.320"},{"v":-2.32,"d":"-2.320"},-2.333,0]
[819,117.09021,"C4H11N3O","N-carbamoyldiaminopropane",null,14.34949955889707,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-4.89,"d":"-4.890"},{"v":-4.16,"d":"-4.160"},-2.711,0]
[820,117.11536,"C6H15NO","2-Methylcholine",null,14.800431164463232,null,null,"KEGG_Metacyc",null,null,"C02224",null,null,"CPD-639",null,1202,null,"JPKKMFOXWKNEEN-UHFFFAOYSA-N","CC(O)C[N+](C)(C)C",-4.25,-4.25,{"v":1.0000000000005012,"d":"1.00"},{"v":1.5848680739948967E-5,"d":"0.00"},2,0,0,0.008,118.12,1,1,1,-3.3,{"$nulls":5},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-4.25,"d":"-4.250"},{"v":-4.25,"d":"-4.250"},-4.246,0]
[821,117.91438,"CHCl3","Chloroform",null,5.830212979127241,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C13827",null,null,"CPD-843","67-66-3",34628,null,"HEDRZPFGACZZDS-UHFFFAOYSA-N","ClC(Cl)Cl",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},117.91,0,0,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.825,0]
[822,117.93582,"CrH2O4","chromate",null,9.86586959689287,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"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-2.53,"d":"-2.530"},-2.526,0]
[823,117.99023,"C3H2O5","Oxomalonate",null,11.159169572346281,null,null,"KEGG_Metacyc",null,null,"C00830",null,null,"OXOMALONATE","473-90-5",7850,null,"XEEVLJKYYUVTRC-UHFFFAOYSA-N","OC(=O)C(=O)C(O)=O",0.03,-2.75,{"v":0,"d":"0.00"},{"v":1.999999459002302,"d":"2.00"},2,0,0,0.017,117.99,2,5,{"$nulls":7},{"v":1.6,"d":"1.60"},{"v":2.7,"d":"2.70"},{"$nulls":6},{"v":-6.09,"d":"-6.090"},{"v":-7,"d":"-7.000"},-7.033,0,null,"Oxomalonic acid_Ketomalonic acid_Mesoxalic acid"]
[824,118.02009,"C3H6N2OS","N-Nitroso-1,3-thiazolidine",null,6.260366088173951,null,null,"KEGG",null,null,"C11119",{"$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,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.305,0,null,"N-Nitrosothiazolidine"]
[825,118.02661,"C4H6O4","Succinate",{"v":12.4,"d":"12.40000"},10.654317063508191,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Glutamate metabolism__Alanine and aspartate metabolism__Tyrosine metabolism__Phenylalanine metabolism__gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism","map00020+C00042","C00042","LMFA01170043","HMDB00254","SUC","110-15-6",9304,114,"KDYFGRWQOYBRFD-UHFFFAOYSA-N","OC(=O)CCC(O)=O",-0.4,-0.67,{"v":0,"d":"0.00"},{"v":1.9994950827733298,"d":"2.00"},3,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-2.55,"d":"-2.550"},{"v":-5.47,"d":"-5.470"},-7.032,0,null,"Succinic acid_Butanedionic acid_Ethylenesuccinic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[826,118.02661,"C4H6O4","Methylmalonate",{"v":12.33,"d":"12.33000"},10.065505059011375,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Valine, leucine and isoleucine degradation__Propanoate metabolism","map00240+C02170","C02170",null,"HMDB00202","CPD-546","516-05-2",6881,3712,"ZIYVHBGGAOATLY-UHFFFAOYSA-N","CC(C(O)=O)C(O)=O",0.21,-0.85,{"v":0,"d":"0.00"},{"v":1.9980083946016056,"d":"2.00"},2,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":-2.77,"d":"-2.770"},{"v":-4.47,"d":"-4.470"},-5.995,0,null,"Methylmalonic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[827,118.02661,"C4H6O4","Methyl oxalate",null,5.812924141578404,null,null,"KEGG",null,null,"C10900",{"$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,{"$nulls":13},{"v":0.5,"d":"0.500"},{"v":0.5,"d":"0.500"},0.495,0]
[828,118.02661,"C4H6O4","2-keto-4-hydroxybutyrate",null,8.953059314123108,null,null,"Metacyc",{"$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"},{"$nulls":5},{"v":-3.06,"d":"-3.060"},{"v":-4,"d":"-4.000"},-4.043,0]
[829,118.02661,"C4H6O4","D,L-malic semialdehyde",null,9.602127335911112,null,null,"Metacyc","carnitine degradation III",{"$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"},{"$nulls":5},{"v":-2.96,"d":"-2.960"},{"v":-4.53,"d":"-4.530"},-4.792,0]
[830,118.02661,"C4H6O4","Erythrono-1-4-lactone",null,8.945953883220673,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[831,118.02661,"C4H6O4","Threonolactone",null,8.945953883220673,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[832,118.03784,"C3H6N2O3","Allophanic acid, methyl ester",null,8.037937986037393,null,null,"KEGG",null,null,"C10899",{"$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,11.562061032793018,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,5.717454238315395,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,8.802737652822335,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,5.962178457165049,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"},{"$nulls":12},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0]
[837,118.06299,"C5H10O3","5-Hydroxypentanoate",null,8.219501982948072,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02804","LMFA01050010",null,"5-HYDROXYPENTANOATE",null,2080,null,"PHOJOSOUIAQEDH-UHFFFAOYSA-N","OCCCCC(O)=O",-0.07,-0.1,{"v":9.9999999999e-12,"d":"0.00"},{"v":0.9999602034570287,"d":"1.00"},4,0,0,0.017,118.06,2,3,null,-2,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":16.9,"d":"16.90"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-2.8,"d":"-2.800"},-3.546,0]
[838,118.06299,"C5H10O3","[FA hydroxy(5:0)] 2-hydroxy-pentanoic acid",null,8.167261278312624,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050007","HMDB01863","CPD-12252",{"$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,8.406840767013072,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"},{"$nulls":6},{"v":-0.85,"d":"-0.850"},{"v":-2.63,"d":"-2.630"},-3.344,0]
[840,118.06299,"C5H10O3","[FA hydroxy(5:0)] 4-hydroxy-pentanoic acid",null,8.580600822086364,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050009",{"$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,8.746468796498698,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"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[842,118.06299,"C5H10O3","2-Ethylhydracrylicacid",null,8.374237783930882,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-0.84,"d":"-0.840"},{"v":-2.61,"d":"-2.610"},{"v":-3.3,"d":"-3.300"},0]
[843,118.06299,"C5H10O3","2-Hydroxy-3-methylbutyricacid",null,8.564264760897107,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-2.66,"d":"-2.660"},-3.094,0]
[844,118.06299,"C5H10O3","3-Hydroxy-2-methyl-[S-(R-R)]-butanoicacid",null,8.746468796498698,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[845,118.06299,"C5H10O3","Erythronilicacid",null,8.746468796498698,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[846,118.06299,"C5H10O3","3-Hydroxyisovalericacid",null,8.95452199585292,null,"Lipids: Fatty Acyls","HMDB",{"$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"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.87,"d":"-2.870"},-3.586,0]
[847,118.06299,"C5H10O3","2-Hydroxy-2-methylbutyricacid",null,8.513971349118135,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-0.93,"d":"-0.930"},{"v":-2.62,"d":"-2.620"},-3.028,0]
[848,118.06299,"C5H10O3","4-Hydroxyisovalericacid",null,8.620683140277292,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-1.11,"d":"-1.110"},{"v":-2.89,"d":"-2.890"},-3.626,0]
[849,118.07423,"C4H10N2O2","L-2,4-Diaminobutanoate",null,16.6361272622201,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C03283","C03283",null,"HMDB02362","CPD-470","1758-80-1",6154,null,"OGNSCSPNOLGXSM-VKHMYHEASA-N","NCC[C@H](N)C(O)=O",-4.24,-7.12,{"v":1.1186108097823584,"d":"1.12"},{"v":0.999999683772334,"d":"1.00"},3,0,0,0.025,118.07,3,4,null,10.3,{"v":8.3,"d":"8.30"},{"$nulls":4},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-6.69,"d":"-6.690"},{"v":-5.06,"d":"-5.060"},-4.241,0,null,"alpha,gamma-Diaminobutyrate_L-2,4-Diaminobutyrate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[850,118.07423,"C4H10N2O2","3-Methylamino-L-alanine",null,14.41878103792505,null,null,"KEGG",null,null,"C08291",{"$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,9.808788611331703,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,5.280493150153473,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,11.687738902033109,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"},{"$nulls":7},{"v":-3.45,"d":"-3.450"},{"v":-2.9,"d":"-2.900"},-1.517,0]
[854,118.89492,"Sn","Sn2+",null,9.898174286981515,null,null,"Metacyc",{"$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,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[855,118.9177,"[MnO4]-","Permanganate",null,7.228956952733407,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":-2.34,"d":"-2.340"},{"v":-2.34,"d":"-2.340"},-2.342,0]
[857,119.02186,"C3H5NO4","beta-Nitropropanoate",null,10.16407737825633,"Central","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","map00410+C05669","C05669",null,null,"CPD-8147","504-88-1",10434,null,"WBLZUCOIBUDNBV-UHFFFAOYSA-N","OC(=O)CC[N+]([O-])=O",-0.27,-0.68,{"v":1,"d":"1.00"},{"v":2.5573096385039586,"d":"2.56"},3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0,null,"beta-Nitropropanoic acid_beta-Nitropropionic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[856,119.02186,"C3H5NO4","Aminomalonate",null,14.57413883914379,null,null,"KEGG_Metacyc_HMDB",null,null,"C00872",null,"HMDB01147","AMINOMALONATE",null,2656,null,"JINBYESILADKFW-UHFFFAOYSA-N","NC(C(O)=O)C(O)=O",-3.56,-3.77,{"v":0.24025307335204216,"d":"0.24"},{"v":1.9999949849905048,"d":"2.00"},2,0,0,0.025,119.02,3,5,null,8.5,{"$nulls":5},{"v":0.5,"d":"0.50"},{"v":3.7,"d":"3.70"},{"$nulls":6},{"v":-5.37,"d":"-5.370"},{"v":-6.81,"d":"-6.810"},{"v":-7.5,"d":"-7.500"},0]
[858,119.02186,"C3H5NO4","3-aci-Nitropropanoate",null,16.134146664235484,null,null,"KEGG_Metacyc",null,null,"C03071",null,null,"CPD-321",null,1673,null,"DCSLGQYKPBZRHI-UHFFFAOYSA-N","OC(=O)C\\C=[N+](/O)[O-]",-1.46,-2.21,{"v":1.00000000000001,"d":"1.00"},{"v":2.9999892057723954,"d":"3.00"},2,0,0,0.017,119.02,2,5,1,-5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":2.9,"d":"2.90"},{"v":4,"d":"4.00"},{"$nulls":6},{"v":-5.12,"d":"-5.120"},{"v":-7,"d":"-7.000"},-7.385,0,null,"3-aci-Nitropropionic acid"]
[859,119.02186,"C3H5NO4","3-nitro-1-propionate",null,10.16407737825633,null,null,"Metacyc",null,null,"C02516",{"$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,10.016044252446733,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",{"$nulls":36},0]
[862,119.04049,"C4H9NOS","S-Acetylthioethanolamine",null,7.668641477595621,null,null,"KEGG_Metacyc",null,null,"C03537",null,null,"CPD-1096",null,8942,null,"YBWLIIDAKFNRBL-UHFFFAOYSA-N","CC(=O)SCCN",-0.38,-3.41,{"v":0.3868631798468576,"d":"0.39"},{"v":0,"d":"0.00"},3,0,0,0.008,119.04,1,2,null,8.8,{"v":-6.6,"d":"-6.60"},{"$nulls":12},{"v":-3.24,"d":"-3.240"},{"v":-1.83,"d":"-1.830"},-0.611,0]
[863,119.04049,"C4H9NOS","N-acetylcysteamine",null,7.486209274980438,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":12.11,"d":"12.11000"},12.577788184357608,"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":12.35,"d":"12.35000"},13.007907080871393,"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,12.577788184357608,"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,12.577788184357608,"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,13.120158928480066,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,14.100769187955231,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,12.577788184357608,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,9.394485455556085,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"},{"$nulls":5},{"v":-1.91,"d":"-1.910"},{"v":-1.91,"d":"-1.910"},-1.909,0,null,"DBA"]
[872,119.05824,"C4H9NO3","2-methyl-L-serine",null,13.120158928480066,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[873,119.05824,"C4H9NO3","O-methylserine",null,10.148995190104303,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-3.38,"d":"-3.380"},{"v":-3.39,"d":"-3.390"},-3.732,0]
[874,119.05824,"C4H9NO3","3-nitro-2-butanol",null,8.595025948143382,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":0.16,"d":"0.160"},{"v":-0.02,"d":"-0.020"},-1.175,0]
[875,119.07687,"C5H13NS","DMSP-amine",null,12.42264608719292,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$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,18.1957625469779,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"},{"$nulls":6},{"v":-5.03,"d":"-5.030"},{"v":-5.02,"d":"-5.020"},-4.921,0]
[877,119.93451,"CCl2F2","freon 12",null,5.615727701002511,null,null,"KEGG_Metacyc",null,null,"D03789",null,null,"CPD-8223",{"$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,{"$nulls":15},{"v":2.42,"d":"2.420"},{"v":2.42,"d":"2.420"},2.421,0]
[878,119.98812,"C3H4O3S","Mercaptopyruvate",null,8.559830404203018,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C00957","C00957",null,"HMDB01368","3-MERCAPTO-PYRUVATE","2464-23-5",6767,6195,"OJOLFAIGOXZBCI-UHFFFAOYSA-N","OC(=O)C(=O)CS",0.29,-0.39,{"v":2.843818604255282e-19,"d":"0.00"},{"v":1.2007592145854982,"d":"1.20"},2,0,0,0.017,119.99,2,3,null,-9.8,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":9.6,"d":"9.60"},{"$nulls":6},{"v":-2.25,"d":"-2.250"},{"v":-3.19,"d":"-3.190"},-3.324,0,null,"3-Mercaptopyruvate","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[879,120.00588,"C3H4O5","2-Hydroxymalonate",null,13.802967611755806,null,null,"KEGG_Metacyc",null,null,"C02287",null,null,"2-HYDROXYMALONATE",null,1163,null,"ROBFUDYVXSDBQM-UHFFFAOYSA-L","OC(C(O)=O)C(O)=O",-1.05,-2.43,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":1.9999765588893037,"d":"2.00"},2,0,0,0.025,120.01,3,5,null,-4.9,{"$nulls":5},{"v":2.2,"d":"2.20"},{"v":4.8,"d":"4.80"},{"v":13.4,"d":"13.40"},{"$nulls":5},{"v":-4.96,"d":"-4.960"},{"v":-7.13,"d":"-7.130"},-8.023,0,null,"Hydroxymalonate_Tartronic acid_Hydroxymalonic acid"]
[880,120.00674,"C4H8S2","1,4-Dithiane",null,6.13156386507498,null,null,"KEGG",null,null,"C01871",{"$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,{"$nulls":15},{"v":1.07,"d":"1.070"},{"v":1.07,"d":"1.070"},1.065,0]
[881,120.00674,"C4H8S2","Methyl allyl disulfide",null,5.291069840391545,null,null,"KEGG",null,null,"C08383",{"$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,{"$nulls":15},{"v":2.06,"d":"2.060"},{"v":2.06,"d":"2.060"},2.056,0,null,"Allyl methyl disulfide"]
[882,120.0245,"C4H8O2S","3-(Methylthio)propionic acid",null,7.192323667323737,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","map00270+C08276","C08276",null,"HMDB01527","CPD-7672","646-01-5",1438,6300,"CAOMCZAIALVUPA-UHFFFAOYSA-N","CSCCC(O)=O",0.83,0.81,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},3,0,0,0.008,120.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-1.83,"d":"-1.830"},{"v":-2.63,"d":"-2.630"},0,null,"3-Methylthiopropionate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[883,120.0245,"C4H8O2S","Dimethylsulfonioacetate",null,13.284122847324713,null,null,"KEGG_Metacyc",null,null,"C03392",null,null,"DIMETHYLSULFONIOACETATE",null,4623,null,"PSBDWGZCVUAZQS-UHFFFAOYSA-O","C[S+](C)CC(O)=O",-0.91,-1.84,{"v":1,"d":"1.00"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.008,121.03,1,2,1,{"$nulls":6},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.7,"d":"-3.700"},{"v":-4.42,"d":"-4.420"},-4.439,0]
[884,120.0245,"C4H8O2S","sulfolane",null,6.913181504460076,null,null,"Metacyc",{"$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,{"$nulls":15},{"v":-0.59,"d":"-0.590"},{"v":-0.59,"d":"-0.590"},-0.591,0]
[885,120.04226,"C4H8O4","D-Erythrose",{"v":10.39,"d":"10.39000"},10.023150917063425,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C01796",null,"HMDB02649","ERYTHROSE","583-50-6",4113,289,"FMAORJIQYMIRHF-HERZVMAMSA-N","O[C@@H]1COC(O)[C@@H]1O",-1.67,-1.67,{"v":4.567026184409921e-13,"d":"0.00"},{"v":5.069467518748292E-3,"d":"0.01"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$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,9.083745185939469,"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"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0,null,"L-glycero-Tetrulose","Central"]
[887,120.04226,"C4H8O4","D-Erythrulose",null,9.083745185939469,null,null,"KEGG_Metacyc",null,null,"C02022",null,null,"D-ERYTHRULOSE","496-55-9",4115,null,"UQPHVQVXLPRNCX-GSVOUGTGSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":1.6270829370830812E-12,"d":"0.00"},{"v":5.1133425725948521E-4,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$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":9.3,"d":"9.30000"},10.023150917063425,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"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0,null,"D-threo-Tetrose"]
[889,120.04226,"C4H8O4","(S)-3-4-Dihydroxybutyricacid",null,10.76945617559263,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-2.86,"d":"-2.860"},{"v":-4.54,"d":"-4.540"},-4.946,0]
[890,120.04226,"C4H8O4","2-4-Dihydroxybutanoicacid",null,10.80735187546788,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-3.29,"d":"-3.290"},{"v":-4.78,"d":"-4.780"},-4.981,0]
[891,120.04226,"C4H8O4","4-Deoxyerythronicacid",null,10.91966159455157,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[892,120.04226,"C4H8O4","4-Deoxythreonicacid",null,10.91966159455157,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[893,120.04226,"C4H8O4","A-b-Dihydroxyisobutyricacid",null,10.903152278933016,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-2.99,"d":"-2.990"},{"v":-4.43,"d":"-4.430"},{"v":-4.61,"d":"-4.610"},0]
[894,120.0436,"C5H4N4","Purine",null,7.203499507583957,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",null,"C00465",null,"HMDB01366","PURINE","120-73-0",8639,6193,"KDCGOANMDULRCW-UHFFFAOYSA-N","N1C=NC2=C1C=NC=N2",-0.34,-1.07,{"v":1.5848806632492159E-5,"d":"0.00"},{"v":0.3338605754168776,"d":"0.33"},0,2,0,0.008,120.04,1,3,null,4.2,{"v":-0.9,"d":"-0.90"},{"v":-8.7,"d":"-8.70"},{"$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,10.784701377221886,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,5.633559175632277,"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,5.773755125558792,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,5.694657613663493,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,5.535468280876606,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,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,"p-Methylbenzaldehyde_4-Toluylaldehyde_p-Formyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[900,120.05752,"C8H8O","3-Methylbenzaldehyde",null,5.535468280876606,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07209","C07209",null,null,"CPD-8774","620-23-5",1592,null,"OVWYEQOVUDKZNU-UHFFFAOYSA-N","CC1=CC=CC(C=O)=C1",2.19,{"v":2.2,"d":"2.20"},{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$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,5.769092905464451,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,5.535468280876606,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,5.535468280876606,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",{"$nulls":10},"LENZDBCJOHFCAS-UHFFFAOYSA-N","OCC(N)(CO)CO",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"}]
[904,120.06875,"C7H8N2","Benzamidine",null,12.728397249220547,null,null,"KEGG",null,null,"C01784",{"$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"},{"$nulls":12},{"v":-1.52,"d":"-1.520"},{"v":-1.51,"d":"-1.510"},-1.275,0]
[905,120.0939,"C9H12","1,2,4-Trimethylbenzene",null,5.26680069848889,null,null,"KEGG_Metacyc",null,null,"C14533",null,null,"PSEUDOCUMENE","95-63-6",34039,null,"GWHJZXXIDMPWGX-UHFFFAOYSA-N","Cc1ccc(C)c(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$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,5.219349393669254,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,5.26680069848889,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,5.26680069848889,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,5.154973703845616,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,5.154973703845616,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",null,11.913713563433168,"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,11.913713563433168,"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,6.486971558177025,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,11.97284556765768,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,{"$nulls":14},{"v":-3.31,"d":"-3.310"},{"v":-3.31,"d":"-3.310"},-3.308,0]
[915,121.07389,"C4H11NO3","Tromethamine",null,13.78770865542938,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07182",null,null,"TRIS","77-86-1",9754,null,"LENZDBCJOHFCAS-UHFFFAOYSA-N","NC(CO)(CO)CO",-2.71,-5.74,{"v":0.500000000003,"d":"0.50"},{"v":8.8059789506799491E-6,"d":"0.00"},3,0,0,0.033,121.07,4,4,null,9,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,null,{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$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,8.600412711236043,"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,{"$nulls":13},{"v":-1.62,"d":"-1.620"},{"v":-0.92,"d":"-0.920"},0.533,0,null,"2-Phenylethylamine_beta-Phenylethylamine_Phenylethylamine","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[918,121.08915,"C8H11N","1-Phenylethylamine",null,8.722778785145596,"Central","Amino Acid Metabolism","KEGG_HMDB","PhenylalanineMetabolism",null,"C02455",null,"HMDB02017",null,"98-84-0",670,58,"RQEUFEKYXDPUSK-UHFFFAOYSA-N","CC(N)c1ccccc1",1.52,-1.52,{"v":0.8336624691834379,"d":"0.83"},{"v":0,"d":"0.00"},1,1,0,0.008,121.09,1,1,null,9.7,{"$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,5.575277535937371,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,6.095591159266135,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,6.095625993071256,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",{"$nulls":6},"hsa","dme"]
[921,121.08915,"C8H11N","N-Ethylaniline",null,5.877313226000234,null,null,"KEGG",null,null,"C14455",{"$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,{"$nulls":13},{"v":1.7,"d":"1.700"},{"v":1.8,"d":"1.800"},1.803,0,null,"N-Ethylbenzenamine"]
[922,121.97128,"C2H7AsO","Dimethylarsinousacid",null,6.814975135426928,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$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,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[923,121.98601,"C3H6OS2","xanthate",null,5.73423054978735,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.013,0]
[924,122.00376,"C3H6O3S","3-Mercaptolactate",null,10.117948146126512,"Central","Amino Acid Metabolism","KEGG_HMDB","Cysteine metabolism","map00270+C05823","C05823",null,"HMDB02127",{"$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",null,7.290040854932406,"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,6.421711480242512,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,6.09629790205352,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,{"$nulls":10},"Yeastcyc"]
[928,122.03678,"C7H6O2","Salicylaldehyde",null,5.866903215370885,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06202","C06202",null,null,"SALICYLALDEHYDE","90-02-8",9005,null,"SMQUZDBALVYZAC-UHFFFAOYSA-N","Oc1ccccc1C=O",2.03,2.03,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.7992399910868981,"d":"0.80"},1,1,0,0.008,122.04,1,2,null,-2.8,{"$nulls":5},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":2.03,"d":"2.030"},{"v":1.99,"d":"1.990"},{"v":1.35,"d":"1.350"},0,null,"o-Hydroxybenzaldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[929,122.03678,"C7H6O2","Tropolone",null,6.876259746515885,null,null,"KEGG_Metacyc",null,null,"C15474",null,null,"CPD-7024","533-75-5",null,null,"MDYOLVRUBBJPFM-UHFFFAOYSA-N","OC1=CC=CC=CC1=O",1.09,1.09,{"v":1.4252855792044753E-15,"d":"0.00"},{"v":0.9804376961274205,"d":"0.98"},0,1,0,0.008,122.04,1,2,null,-6.1,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.08,"d":"1.080"},{"v":0.71,"d":"0.710"},-0.653,0]
[930,122.03678,"C7H6O2","methyl-1,4-benzoquinone",null,5.986729134423589,null,null,"Metacyc",{"$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,{"$nulls":11},"Ecocyc"]
[931,122.04801,"C6H6N2O","Nicotinamide",{"v":6.59,"d":"6.59000"},7.111035448789601,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","map00760+C00153","C00153",null,"HMDB01406","NIACINAMIDE","98-92-0",7556,1497,"DFPAKSUCGFBDDF-UHFFFAOYSA-N","NC(=O)c1cccnc1",-0.39,-0.71,{"v":3.981057115591552E-6,"d":"0.00"},{"v":3.9809132225250454E-5,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0,null,"Nicotinic acid amide_Niacinamide_Vitamin PP","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[932,122.04801,"C6H6N2O","Picolinamide",null,6.901407523996271,null,null,"KEGG","Glycerophosphoinositols",null,"C01950",{"$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,7.111046536251534,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"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0]
[934,122.04801,"C6H6N2O","E-pyridine-3-aldoxime",null,6.948688296461613,null,null,"Metacyc","aldoxime degradation",{"$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"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.03,"d":"0.030"},-1.253,0]
[935,122.05791,"C4H10O4","Erythritol",null,10.469648981339327,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00503",null,"HMDB02994","ERYTHRITOL","149-32-6",4840,140,"UNXHWFMMPAWVPI-UHFFFAOYSA-N","OC[C@H](O)[C@H](O)CO",-2.47,-2.47,{"v":2.632455532031476E-12,"d":"0.00"},{"v":1.054793880466614E-4,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$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,10.469648981339327,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,5.997497408439207,"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,6.0928084719853555,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,6.0928084719853555,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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[940,122.07316,"C8H10O","(S)-1-Phenylethanol",null,6.133135647911232,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C11348","C11348",null,null,"S-1-PHENYLETHANOL","1445-91-6",370,null,"WAPNOHKVXSQRPX-ZETCQYMHSA-N","C[C@H](O)c1ccccc1",1.62,1.62,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.5848906805786604E-6,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0,null,"(S)-1-Phenethyl alcohol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[941,122.07316,"C8H10O","4-Ethylphenol",null,5.728149338366626,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","map00363+C13637","C13637",null,null,"CPD-10596","123-07-9",31126,null,"HXDOZKJGKXYMEW-UHFFFAOYSA-N","CCc1ccc(O)cc1",2.63,2.63,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0,null,"p-Ethylphenol"]
[942,122.07316,"C8H10O","[FA (8:3)] 2,4,6-octatrienal",null,5.364247245962634,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000036",{"$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,{"$nulls":13},1.815,1.815,1.815,0]
[943,122.07316,"C8H10O","2-Methylbenzyl alcohol",null,6.092808372251607,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622+C07213","C07213",{"$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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[944,122.07316,"C8H10O","2-Ethylphenol",null,5.728149338369036,null,null,"KEGG",null,null,"C14385",{"$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,5.721528414414827,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"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.595,0]
[946,122.07316,"C8H10O","2,4-Dimethylphenol",null,5.881093976086948,null,null,"KEGG",null,null,"C14582",{"$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,6.133135647911232,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"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0]
[948,122.07316,"C8H10O","3,4-dimethylphenol",null,5.878128646225758,null,null,"Metacyc",{"$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,7.257124273482596,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,9.217328987737616,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"},{"$nulls":12},{"v":-2.81,"d":"-2.810"},{"v":-1.94,"d":"-1.940"},-0.495,0]
[951,122.90634,"AsO3","Arsenite",null,6.824966134245717,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsonoacetate degradation __ arsenate reduction (respiratory) __ arsenate detoxification I __ arsenite oxidation (respiratory)",null,"C06697",null,"HMDB11620","CPD-763",null,49900,null,"OWTFKEBRIAXSMO-UHFFFAOYSA-N","[O-][As]([O-])[O-]",-0.86,-0.86,{"v":1.8928720334405817E-15,"d":"0.00"},{"v":1.9987168664268768,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},122.91,0,3,null,-6.2,{"v":-6.2,"d":"-6.20"},{"v":-6.2,"d":"-6.20"},null,null,{"v":1,"d":"1.00"},{"v":6.8,"d":"6.80"},{"v":11.3,"d":"11.30"},{"v":19.5,"d":"19.50"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-1.51,"d":"-1.510"},{"v":-2.77,"d":"-2.770"},0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[952,122.96836,"C2H6BrN","2-bromoethylamine",null,7.542942283853848,null,null,"Metacyc",{"$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,9.37088974529314,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,{"$nulls":11},"Ecocyc"]
[954,123.00871,"C3H6NO2Cl","3-Chloro-L-alanine",null,9.37088974529314,null,null,"KEGG_Metacyc",null,null,"C02635",null,null,"CHLORALAN-CPD",null,1471,null,"ASBJGPTTYPEMLP-REOHCLBHSA-N","N[C@@H](CCl)C(O)=O",-2.67,-2.67,{"v":0.24025307335204216,"d":"0.24"},{"v":0.9999999498812792,"d":"1.00"},2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0]
[955,123.00871,"C3H6NO2Cl","3-chloro-DL-alanine",null,9.396979863785827,null,null,"Metacyc",{"$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,{"$nulls":7},{"v":-2.67,"d":"-2.670"},-2.699,-3.188,0]
[956,123.00871,"C3H6NO2Cl","2-chloro-L-alanine",null,8.984631285968181,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.12,"d":"-2.120"},{"v":-3.04,"d":"-3.040"},-3.286,0]
[957,123.01427,"C6H5NS","Thien-2-ylacetonitrile",null,5.750246280636779,null,null,"KEGG",null,null,"C03311",{"$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":7.66,"d":"7.66000"},8.07219074959947,"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":8.65,"d":"8.65000"},7.810550316654097,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,6.95969187752294,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":7.66,"d":"7.66000"},8.073539312462598,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,7.604120309424617,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",{"$nulls":7},"Ecocyc"]
[963,123.06841,"C7H9NO","2-amino-4-methylphenol",null,6.955940711623982,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.35,"d":"1.350"},1.345,0]
[964,123.06841,"C7H9NO","2-amino-m-cresol",null,6.951583954033121,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":1.32,"d":"1.320"},{"v":1.35,"d":"1.350"},{"v":1.34,"d":"1.340"},0]
[965,123.06841,"C7H9NO","4-hydroxylaminotoluene",null,6.417629937340501,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$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"},{"$nulls":6},{"v":2,"d":"2.000"},{"v":2,"d":"2.000"},1.995,0]
[966,123.06841,"C7H9NO","6-amino-m-cresol",null,6.947979184360218,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$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"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.35,"d":"1.350"},1.338,0]
[967,123.95055,"CH5AsO2","Methylarsonite",null,8.217989617845921,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$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,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[968,123.98303,"C2H4O4S","Sulfoacetaldehyde",null,8.06815486424318,"Central","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430+C00593","C00593",null,null,"SULFOACETALDEHYDE","32797-12-9",9345,null,"JTJIXCMSHWPJJE-UHFFFAOYSA-N","OS(=O)(=O)CC=O",-1.18,-3.56,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":1.0000025118601694,"d":"1.00"},2,0,0,0.008,123.98,1,4,null,-7.4,{"$nulls":5},{"v":-1.7,"d":"-1.70"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-3.56,"d":"-3.560"},{"v":-3.56,"d":"-3.560"},-3.561,0,null,"2-Sulfoacetaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[969,123.99255,"C2H5O4P","Phosphonoacetaldehyde",null,9.212021995692474,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C03167","C03167",null,null,"CPD-551",null,8155,null,"YEMKIGUKNDOZEG-UHFFFAOYSA-N","OP(O)(=O)CC=O",-1.87,-3.57,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.8631930738673232,"d":"1.86"},2,0,0,0.016,123.99,2,4,null,-7.3,{"$nulls":5},{"v":1.7,"d":"1.70"},{"v":8.2,"d":"8.20"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.16,"d":"-4.160"},{"v":-4.24,"d":"-4.240"},-5.034,0,null,"2-Phosphonoacetaldehyde","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[970,124.00166,"C3H8OS2","6-S-acetyl-dihydrolipoate",null,6.768811835148235,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.613,0]
[971,124.00166,"C3H8OS2","Dimercaprol",null,7.578165637850489,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02924",null,null,"23-DIMERCAPTOPROPAN-1-OL","59-52-9",null,2278,"WQABCVAJNWAXTE-UHFFFAOYSA-N","OCC(S)CS",0.21,0.21,{"v":1.5848936021365615E-12,"d":"0.00"},{"v":0.2390466712846507,"d":"0.24"},2,0,0,0.024,124,3,1,null,-2.8,{"v":-9.6,"d":"-9.60"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":10.4,"d":"10.40"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.115,0,null,"2,3-Mercaptopropanol_2,3-Dimercapto-1-propanol_British anti-lewisite"]
[972,124.01605,"C6H4O3","2-Hydroxy-1,4-benzoquinone",null,6.8406172256202,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,4-Dichlorobenzene degradation","map00361+C07103","C07103",null,null,"HYDROXYBENZOQUINONE",null,1112,null,"GPLIMIJPIZGPIF-UHFFFAOYSA-N","OC1=CC(=O)C=CC1=O",0.51,0.51,{"v":1.00009999999999E-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,0,0,0.008,124.02,1,3,null,-5,{"v":-9,"d":"-9.00"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":0.51,"d":"0.510"},{"v":0.5,"d":"0.500"},{"v":0.46,"d":"0.460"},0,null,"Hydroxybenzoquinone",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[973,124.01941,"C3H8O3S","propanesulfonate",null,7.269224654929421,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-2.31,"d":"-2.310"},{"v":-2.31,"d":"-2.310"},-2.305,0]
[974,124.02728,"C5H4N2O2","pyrazinoate",{"v":8.68,"d":"8.68000"},8.689585549993005,null,null,"Metacyc",{"$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",{"$nulls":7},"Ecocyc"]
[975,124.02893,"C3H9O3P","propylphosphonate",null,7.997367337675968,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},-3.418,0]
[976,124.03244,"C7H5FO","3-fluorobenzaldehyde",null,5.662466504939128,null,null,"Metacyc",{"$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,6.15255320466162,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",{"$nulls":6},"Humancyc"]
[978,124.05243,"C7H8O2","4-Methylcatechol",null,6.627501043117166,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622+C06730","C06730",null,"HMDB00873","4-METHYLCATECHOL","452-86-8",1897,5834,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","Cc1ccc(O)c(O)c1",1.88,1.88,{"v":1.1321445781074652E-15,"d":"0.00"},{"v":0.20085999891410178,"d":"0.20"},0,1,0,0.016,124.05,2,2,null,-6.2,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.773,0,null,"3,4-Dihydroxytoluene_1,2-Dihydroxy-4-methylbenzene_4-Methyl-1,2-benzenediol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[979,124.05243,"C7H8O2","3-Hydroxybenzyl alcohol",null,6.862556776844155,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C03351","C03351",null,null,"3-OH-BENZYL-ALCOHOL","620-24-6",1540,null,"OKVJCVWFVRATSG-UHFFFAOYSA-N","OCc1cccc(O)c1",0.9,0.9,{"v":1.585893192458599e-12,"d":"0.00"},{"v":0.28474787990774764,"d":"0.28"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$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,6.915791698785631,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",{"$nulls":9},"Ecocyc"]
[981,124.05243,"C7H8O2","2,3-Dihydroxytoluene",null,6.623101150741676,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622+C02923","C02923",null,null,"CPD-111","488-17-5",887,null,"PGSWEKYNAOWQDF-UHFFFAOYSA-N","Cc1cccc(O)c1O",1.88,1.88,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":0.20085999891410178,"d":"0.20"},0,1,0,0.016,124.05,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.782,0,null,"3-Methylcatechol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[982,124.05243,"C7H8O2","Orcinol",null,6.537903304226672,null,null,"KEGG_Metacyc","orcinol degradation",null,"C00727",null,null,"ORCINOL-CPD","504-15-4",7780,null,"OIPPWFOQEKKFEE-UHFFFAOYSA-N","CC1=CC(O)=CC(O)=C1",1.95,1.88,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.5078806838503303,"d":"0.51"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9,"d":"9.00"},{"v":11.1,"d":"11.10"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.598,0,null,"5-Methyl-1,3-benzenediol_5-Methylresorcinol_3,5-Toluenediol_3,5-Dihydroxytoluene"]
[983,124.05243,"C7H8O2","4-hydroxybenzyl alcohol",null,6.875783835386912,null,null,"Metacyc",{"$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,6.587344987316116,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,6.222002437876767,"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,6.454069634712507,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,5.125013359565042,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,5.082159839531101,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,{"$nulls":7},1.876,1.876,1.876,0]
[989,125.01467,"C2H7NO3S","Taurine",{"v":12.74,"d":"12.74000"},10.959637796480585,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Taurine and hypotaurine metabolism","map00120+C00245","C00245",null,"HMDB00251","TAURINE","107-35-7",9406,31,"XOAAWQZATWQOTB-UHFFFAOYSA-N","NCCS(O)(=O)=O",-2.85,-2.85,{"v":0.6661394245831225,"d":"0.67"},{"v":0.9999999999683772,"d":"1.00"},2,0,0,0.016,125.01,2,4,null,9.3,{"$nulls":5},{"v":-1.5,"d":"-1.50"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.994,0,null,"2-Aminoethanesulfonic acid_Aminoethylsulfonic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[990,125.02418,"C2H8NO3P","(2-Aminoethyl)phosphonate",null,11.761442858170806,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440+C03557","C03557",null,"HMDB11747","CPD-1106","2041-14-7",172,null,"QQVDJLLNRSOCEL-UHFFFAOYSA-N","NCCP(O)(O)=O",-3.07,-3.07,{"v":0.9617134961177453,"d":"0.96"},{"v":1.8881841985991075,"d":"1.89"},2,0,0,0.024,125.02,3,4,null,10.4,{"$nulls":5},{"v":1.5,"d":"1.50"},{"v":8.1,"d":"8.10"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-2.86,"d":"-2.860"},-2.458,0,null,"2-Aminoethylphosphonate_Ciliatine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[991,125.02418,"C2H8NO3P","D-(1-Aminoethyl)phosphonate",null,11.509450351015623,null,null,"KEGG",null,null,"C03782",{"$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,6.421719299492173,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,7.303447286835951,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,8.052762303306102,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,6.698144187825348,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"},{"$nulls":7},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},-0.071,0]
[996,125.05891,"C5H7N3O","5-Methylcytosine",null,8.242870957554233,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C02376","C02376",null,"HMDB02894","CPD0-2018","554-01-8",2094,3247,"LRSASMSXMSNRBT-UHFFFAOYSA-N","CC1=C(N)NC(=O)N=C1",-0.75,-1.21,{"v":6.3411564099377452E-6,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,1,0,0.016,125.06,2,3,null,3.8,{"v":1.5,"d":"1.50"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":-0.76,"d":"-0.760"},{"v":-0.75,"d":"-0.750"},-0.783,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[997,125.05891,"C5H7N3O","2-O-Methylcytosine",null,6.7242402454838235,null,null,"HMDB",{"$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,7.531109000300319,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,6.258498731742945,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,{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0]
[1097,128.08373,"C7H12O2","[FA (3:2/4:0)] 2-isopropyl-2E-butenoic acid",null,6.737139422370255,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020122",{"$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,6.684953017645468,"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,5.3103376887197244,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,14.138593847990304,"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,9.129014569503509,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,12.765324517300243,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"},{"$nulls":5},{"v":-5.08,"d":"-5.080"},{"v":-3.42,"d":"-3.420"},-2.383,0]
[1330,134.03276,"C3H6N2O4","(+)-Ureidoglycolate",null,12.750382772834207,null,null,"KEGG",null,null,"C02766",{"$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,5.607305120955022,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"},{"$nulls":12},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.528,0]
[1402,136.08882,"C9H12O","4-Propylphenol",null,5.382467134474729,null,null,"KEGG",null,null,"C14311",{"$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,10.166248660722925,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,{"$nulls":8},"Humancyc"]
[1498,138.09055,"C6H10N4","Pentylenetetrazole",null,6.336304112035953,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13692",{"$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"},{"$nulls":12},{"v":0.59,"d":"0.590"},{"v":0.59,"d":"0.590"},0.592,0,null,"Pentetrazol"]
[1553,140.05858,"C6H8N2O2","4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol",null,9.707305975082523,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13693",{"$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,9.109702230932408,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,9.632840095420612,"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,10.185423349095299,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"},{"$nulls":7},{"v":-4.08,"d":"-4.080"},{"v":-4.68,"d":"-4.680"},{"v":-5.3,"d":"-5.300"},0,null,"5-Tetrazolyl-glycine"]
[1719,144.11503,"C8H16O2","[FA ethyl(6:0)] 2-ethyl-hexanoic acid",null,5.760597312182596,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020087",{"$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,8.3123323395507,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,8.088451577260397,"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":12.06,"d":"12.06000"},14.698076461034596,"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,6.6227578866153065,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"},{"$nulls":6},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.305,0]
[1925,149.02992,"C8H7NS","Benzyl thiocyanate",null,5.291587885450191,null,null,"KEGG_Metacyc",null,null,"C02660",null,null,"CPD-65","3012-37-1",3055,null,"ABNDFSOIUFLJAH-UHFFFAOYSA-N","N#CSCc1ccccc1",2.51,2.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},149.03,0,1,{"$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,17.74412815516709,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,10.941531996755268,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,5.4204007035301744,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,{"$nulls":13},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.553,0,null,"(-)-Carvone_(4R)-Carvone",null,"TBR",null,null,"lma","tcr",null,"dme"]
[2083,151.09971,"C9H13NO","alpha-Methyl-m-tyramine",null,9.051824320019586,null,null,"KEGG",null,null,"C11776",{"$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,7.494285283045695,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,5.3736800626739845,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,{"$nulls":13},{"v":2.7,"d":"2.700"},{"v":2.7,"d":"2.700"},2.702,0,null,"(1S,4R)-Iso-dihydrocarvone",null,"TBR",null,null,"lma","tcr",null,"dme"]
[2191,153.04259,"C7H7NO3","4-Nitroanisole",null,7.511987986104787,null,null,"KEGG",null,null,"C07555",{"$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,5.607396313376993,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,{"$nulls":7},1.949,0.174,-0.717,0]
[2282,155.01379,"C7H6NOCl","m-Chlorobenzamide",null,6.1077594059249005,null,null,"KEGG",null,null,"C11731",{"$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,5.495562475334049,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,{"$nulls":7},{"v":3.3,"d":"3.300"},3.294,3.092,0,null,"Chloroxylenol"]
[2370,156.15142,"C10H20O","[PR] beta-Citronellol",null,5.052476292071672,null,"Lipids: Prenols","KEGG_Lipidmaps","Geraniol degradation","map00281+C09849","C09849","LMPR0102010007",null,null,"106-22-9",10360,41101,"QMVPMAAFGQKVCJ-SNVBAGLBSA-N","C[C@@H](CCO)CCC=C(C)C",2.75,2.75,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":7.9432822841470548E-9,"d":"0.00"},5,0,0,0.006,156.15,1,1,null,-1.9,{"$nulls":5},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":2.75,"d":"2.750"},{"v":2.75,"d":"2.750"},2.752,0,null,"beta-Citronellol_(R)-(+)-Citronellol"]
[2374,156.15142,"C10H20O","(+)-isomenthol",null,5.637506835670935,null,null,"Metacyc","menthol biosynthesis",{"$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,{"$nulls":7},2.664,2.664,2.664,0]
[2425,158.09429,"C8H14O3","[FA oxo(8:0)] 5-oxo-octanoic acid",null,6.06774093048115,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060019",{"$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,9.619850044291539,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,6.4793213446574205,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"},{"$nulls":6},0.596,-1.172,-2.118,0]
[2551,161.06881,"C6H11NO4","4-Methyl-L-glutamate",null,13.642882189072816,"Central","Carbohydrate Metabolism","KEGG","C5-Branched dibasic acid metabolism","map00660+C06234","C06234",{"$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,6.369195626910799,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,6.882656132165049,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,5.766581900166265,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"},{"$nulls":7},{"v":1.39,"d":"1.390"},{"v":1.39,"d":"1.390"},1.385,0,null,"N-Ethylphenylacetamide"]
[2721,164.06847,"C6H12O5","(-)-Viburnitol",null,12.356367018500727,null,null,"KEGG",null,null,"C08259",{"$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"},{"$nulls":3},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.092,0]
[2771,165.06506,"C6H7N5O","7,8-dihydropterin",null,9.10410423681125,null,null,"Metacyc",{"$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,8.047299863495494,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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[2853,166.09938,"C10H14O2","1-(3,4-dimethylphenyl)ethane-1,2-diol",null,6.163005041031063,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":1.6,"d":"1.600"},{"v":1.6,"d":"1.600"},1.602,0]
[2855,166.09938,"C10H14O2","4-oxahomoadamantan-5-one",null,5.868783632698397,null,null,"Metacyc","adamantanone degradation",{"$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,{"$nulls":13},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.723,0]
[2904,167.98238,"C3H5O6P","3-Phosphonopyruvate",null,10.736850853041453,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C02798","C02798",null,null,"CPD-235",null,1662,null,"CHDDAVCOAOFSLD-UHFFFAOYSA-N","OC(=O)C(=O)CP(O)(O)=O",-1.31,-3.64,{"v":1e-19,"d":"0.00"},{"v":2.7992389513088054,"d":"2.80"},3,0,0,0.018,167.98,3,6,null,-10,{"$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"},{"$nulls":4},{"v":-6.07,"d":"-6.070"},{"v":-7.19,"d":"-7.190"},-7.921,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[2951,168.11503,"C10H16O2","(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",null,5.559928598539288,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Limonene and pinene degradation","map00903+C11414","C11414",null,null,"CPD-10064",null,233,null,"DNWZWUWUDAGNJB-BDAKNGLRSA-N","C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C",2.13,2.13,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},168.12,0,1,null,-7,{"$nulls":13},{"v":2.13,"d":"2.130"},{"v":2.13,"d":"2.130"},2.126,0,{"$nulls":3},"TBR",null,null,"lma","tcr",null,"dme"]
[3011,169.01401,"C3H8NO5P","2-Amino-3-phosphonopropanoate",null,17.01192249405861,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440+C05672","C05672",null,"HMDB00370","CPD0-1615",null,null,5359,"LBTABPSJONFLPO-UHFFFAOYSA-N","NC(CP(O)(O)=O)C(O)=O",-3.72,-4.7,{"v":0.8631931113967902,"d":"0.86"},{"v":2.863192886751735,"d":"2.86"},3,0,0,0.024,169.01,4,6,null,9.8,{"$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,11.197063057077674,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"},{"$nulls":4},{"v":-4.22,"d":"-4.220"},{"v":-5.18,"d":"-5.180"},-6.343,0]
[3076,170.0943,"C9H14O3","Furfural diethyl acetal",null,5.075188521266045,null,null,"KEGG",null,null,"C14280",{"$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"},{"$nulls":11},{"v":1.9,"d":"1.900"},{"v":1.9,"d":"1.900"},1.902,0]
[3103,170.16707,"C11H22O","[FA (11:0)] undecanal",null,4.288956160234571,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000064",{"$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,6.533624593891588,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,8.783882675246364,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,{"$nulls":7},-2.253,-2.968,-2.788,0]
[3251,174.07931,"C10H10N2O","Indole-3-acetaldoxime",null,5.950341466034041,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism","map00380+C05836","C05836",null,null,"INDOLE-3-ACETALDOXIME",null,5903,null,"ZLIGRGHTISHYNH-WUXMJOGZSA-N","ON=CCc1cnc2ccccc12",1.29,0.07,{"v":1.2627480125456739E-4,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},2,1,0,0.006,173.07,1,3,null,5.1,{"v":2.6,"d":"2.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.14,"d":"1.140"},{"v":1.29,"d":"1.290"},1.253,0,null,null,"Central","TBR",null,null,"Leishcyc"]
[3297,175.08446,"C7H13NO4","Calystegin B2",null,12.717134345696463,null,null,"KEGG",null,null,"C10851",{"$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"},{"$nulls":4},{"v":-5,"d":"-5.000"},{"v":-3.35,"d":"-3.350"},-2.288,0,null,"Calystegine B2"]
[3302,175.09569,"C6H13N3O3","O-[L-norvalyl-5]-isourea",null,15.705493404914321,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-5.7,"d":"-5.700"},{"v":-5.1,"d":"-5.100"},-3.858,0]
[3343,176.05456,"C4H8N4O4","Allantoate",null,12.623861923627745,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C00499","C00499",null,"HMDB01209","ALLANTOATE","99-16-1",2593,343,"NUCLJNSWZCHRKL-UHFFFAOYSA-N","NC(=O)NC(NC(N)=O)C(O)=O",-2.57,-3.02,{"v":8.943282347236413e-13,"d":"0.00"},{"v":1.0000149852766556,"d":"1.00"},3,0,0,0.028,176.05,5,4,null,-3.1,{"v":-4,"d":"-4.00"},{"$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"},{"$nulls":4},{"v":-4.81,"d":"-4.810"},{"v":-6.01,"d":"-6.010"},-6.099,0,null,"Allantoic acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[3381,177.04597,"C6H11NO3S","S-[(E)-Prop-1-enyl]-L-cysteine S-oxide",null,8.780589837310659,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08295",null,null,"CPD-9307","23315-20-0",null,null,"OKYHUOHBRKWCQJ-FTJYXMLISA-N","C\\C=C\\S(=O)C[C@H](N)C(O)=O",-3.64,-3.65,{"v":0.20076000891360307,"d":"0.20"},{"v":0.9999999369042696,"d":"1.00"},4,0,0,0.011,177.05,2,4,null,8.4,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.64,"d":"-3.640"},{"v":-3.68,"d":"-3.680"},-4.205,0]
[3434,178.04774,"C6H10O6","L-sorbosone",null,8.12075708903997,null,"Carbohydrate Metabolism","Metacyc","2-keto-L-gulonate biosynthesis __ L-ascorbate biosynthesis V",{"$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"},{"$nulls":3},{"v":-2.36,"d":"-2.360"},{"v":-2.39,"d":"-2.390"},-2.894,0]
[3477,179.05824,"C9H9NO3","4-oxo-4-(3-pyridyl)-butanoate",null,7.216543743542804,null,null,"Metacyc","nicotine degradation III __ nicotine degradation II",{"$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,11.279787600297437,"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"},{"$nulls":3},{"v":-2.93,"d":"-2.930"},{"v":-2.93,"d":"-2.930"},-2.935,0,null,null,"Central","Trypanocyc"]
[3544,180.06339,"C6H12O6","D-Fuconate",null,11.763244492264514,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism","map00051+C01680","C01680",null,null,"D-FUCONATE",null,4127,null,"NBFWIISVIFCMDK-MGCNEYSASA-N","C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O",-2.36,-2.65,{"v":1.5008335980094682E-12,"d":"0.00"},{"v":1.0002232784736955,"d":"1.00"},4,0,0,0.028,180.06,5,6,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},null,null,{"v":3.5,"d":"3.50"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$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,7.176860645479487,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,12.552639583868222,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,5.027773550715641,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,{"$nulls":7},2.816,{"v":1.04,"d":"1.040"},0.168,0]
[3740,183.84106,"CdCl2","dichlorocadmium",null,6.287008712920063,null,null,"KEGG_Metacyc",null,null,"C15233",null,null,"CPD0-1355",null,35456,null,"YKYOUMDCQGMQQO-UHFFFAOYSA-L","Cl[Cd]Cl",0.7,0.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},183.84,0,0,{"$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,6.372898991427101,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"},{"$nulls":6},{"v":0.72,"d":"0.720"},{"v":0.68,"d":"0.680"},0.102,0]
[3823,185.99294,"C3H7O7P","3-Phospho-D-glycerate",null,14.923586625384896,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation","map00010+C00197","C00197",null,"HMDB00807","G3P","3443-57-0",1657,150,"OSJPPGNTCRNQQC-UWTATZPHSA-N","O[C@H](COP(O)(O)=O)C(O)=O",-1.64,-3.93,{"v":6.309573444801545e-14,"d":"0.00"},{"v":2.99687613037309,"d":"3.00"},4,0,1,0.022,185.99,4,6,null,-4.2,{"$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"},{"$nulls":4},{"v":-6.06,"d":"-6.060"},{"v":-8.35,"d":"-8.350"},-9.687,0,null,"D-Glycerate 3-phosphate_3-Phospho-(R)-glycerate_3-Phosphoglycerate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[3832,186.01644,"C7H6O6","3-Fumarylpyruvate",null,8.544589030626474,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tyrosine metabolism","map00350+C02514","C02514",null,null,"CPD-277",null,1506,null,"AZCFLHZUFANAOR-OWOJBTEDSA-N","OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O",0.47,-0.95,{"v":6.309573444801943e-17,"d":"0.00"},{"v":2.2847449374648012,"d":"2.28"},5,0,0,0.011,186.02,2,6,null,-7.2,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"$nulls":5},{"v":-4.61,"d":"-4.610"},{"v":-6.48,"d":"-6.480"},-6.718,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[3878,186.12559,"C10H18O3","[FA oxo(10:0)] 7-oxo-decanoic acid",null,5.381010977429977,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060081",{"$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,4.67908294471014,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"},{"$nulls":8},{"v":4.23,"d":"4.230"},{"v":4.23,"d":"4.230"},4.225,0,null,"2-Monochlorobiphenyl"]
[3964,188.12733,"C7H16N4O2","3-methylarginine",null,19.974477671343223,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":-5.93,"d":"-5.930"},{"v":-5.55,"d":"-5.550"},-4.371,0]
[4003,189.07898,"C11H11NO2","Backebergine",null,5.643891851050643,null,null,"KEGG",null,null,"C09348",{"$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"},{"$nulls":11},{"v":0.82,"d":"0.820"},{"v":1.41,"d":"1.410"},1.429,0]
[4031,190.00329,"C7H7ClO4","4-chloro-2-methyl-cis,cis-muconate",null,8.891746252653755,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","5-chloro-3-methyl-catechol degradation",{"$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"},{"$nulls":6},{"v":-1.91,"d":"-1.910"},{"v":-5.17,"d":"-5.170"},-5.907,0]
[4072,190.11061,"C11H14N2O","N-Methylserotonin",null,9.484966311643262,"Central","Amino Acid Metabolism","KEGG_HMDB","Tryptophan metabolism","map00380+C06212","C06212",null,"HMDB04369",null,null,7325,7056,"ASUSBMNYRHGZIG-UHFFFAOYSA-N","CNCCC1=CNC2=C1C=C(O)C=C2",0.54,-1.63,{"v":0.9617134961177485,"d":"0.96"},{"v":0.2402530739829995,"d":"0.24"},3,2,0,0.016,190.11,3,2,null,10.4,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":9.5,"d":"9.50"},{"v":18.2,"d":"18.20"},{"$nulls":6},{"v":-1.62,"d":"-1.620"},{"v":-1.14,"d":"-1.140"},0.165,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4128,192.04226,"C10H8O4","3,4-Dehydro-6-hydroxymellein",null,6.097125471638179,null,null,"KEGG",null,null,"C03830",{"$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,6.823553000021157,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"},{"$nulls":7},{"v":-1.97,"d":"-1.970"},{"v":-0.3,"d":"-0.300"},0.515,0]
[4224,194.05791,"C10H10O4","Ferulate",null,6.868359442971182,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","map00940+C01494","C01494",null,"HMDB00954","FERULIC-ACID","1135-24-6",5046,4156,"KSEBMYQBYZTDHS-HWKANZROSA-N","COc1cc(\\C=C\\C(O)=O)ccc1O",1.67,1.49,{"v":2.053253646518426e-14,"d":"0.00"},{"v":1.0909027813754566,"d":"1.09"},3,1,0,{"v":0.01,"d":"0.010"},194.06,2,4,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":-0.06,"d":"-0.060"},{"v":-1.6,"d":"-1.600"},-1.889,0,null,"Ferulic acid_4-Hydroxy-3-methoxycinnamic acid_3-Methoxy-4-hydroxy-trans-cinnamate",null,"TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc"]
[4230,194.05791,"C10H10O4","[FA (10:4/2:0)] 2E,4Z,6Z,8Z-Decatetraenedioic acid",null,7.707958546849916,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01170004",{"$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,6.772307894969569,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,5.274049011325673,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,{"$nulls":13},{"v":2.57,"d":"2.570"},{"v":2.57,"d":"2.570"},2.572,0,null,"gamma-Terpinyl acetate_p-Menth-4-en-1-yl acetate"]
[4361,196.14633,"C12H20O2","[FA (12:1)] 3-dodecynoic acid",null,4.817622347820404,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030466",{"$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,10.314002288841424,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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[4468,199.04807,"C8H9NO5","Clavulanic acid",null,9.44215207561597,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Clavulanic acid biosynthesis","map00331+C06662","C06662",null,null,"CPD-9261","58001-44-8",3736,1862,"HZZVJAQRINQKSD-PBFISZAISA-N","OC\\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O",-1.52,-1.92,{"v":2.535820126358496E-12,"d":"0.00"},{"v":0.9999983212855599,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},199.05,2,5,null,-2.6,{"v":-4.7,"d":"-4.70"},{"v":-5.4,"d":"-5.40"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":15.5,"d":"15.50"},{"v":18.5,"d":"18.50"},{"$nulls":5},{"v":-3.69,"d":"-3.690"},{"v":-4.94,"d":"-4.940"},-5.048,0,null,"Clavulanate"]
[4493,200.00859,"C4H9O7P","D-Threose 4-phosphate",null,11.658120542527554,null,null,"KEGG",null,null,"C03109",{"$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,12.4849718727321,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,{"$nulls":5},"pfa","lma",null,"hsa","dme"]
[4560,201.03607,"C10H7N3S","thiabendazole",null,5.727695924946218,null,null,"KEGG_Metacyc",null,null,"D00372",null,null,"THIABENDAZOLE",null,45979,null,"WJCNZQLZVWNLKY-UHFFFAOYSA-N","N1C2=C(C=CC=C2)N=C1C1=CSC=N1",1.94,1.59,{"v":1.2589726587961734E-5,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,3,0,0.005,201.04,1,2,null,4.1,{"v":-0.2,"d":"-0.20"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.23,"d":"2.230"},{"v":2.25,"d":"2.250"},2.226,0]
[4627,203.07937,"C8H13NO5","N2-Acetyl-L-aminoadipate",null,9.68904739095188,"Central","Amino Acid Metabolism","KEGG_Metacyc","Lysine biosynthesis","map00300+C12986","C12986",null,null,"N2-ACETYL-ALPHA-AMIN",null,31885,null,"FTTGAAZKBNZDCZ-LURJTMIESA-N","CC(=O)N[C@@H](CCCC(O)=O)C(O)=O",-0.67,-0.97,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9999720357266322,"d":"2.00"},6,0,0,0.015,203.08,3,5,null,-1.2,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-3.76,"d":"-3.760"},{"v":-6.96,"d":"-6.960"},-7.692,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4666,204.08988,"C11H12N2O2","Nirvanol",null,5.997298283839518,null,null,"KEGG",null,null,"C14916",{"$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,4.874030819194687,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,{"$nulls":15},{"v":4.53,"d":"4.530"},{"v":4.53,"d":"4.530"},4.532,0,null,"Trichodiene"]
[4748,204.1878,"C15H24","[PR] 3-Copaene",null,4.983547572096931,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103830002",{"$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,{"$nulls":15},4.088,4.088,4.088,0]
[4758,204.1878,"C15H24","&alpha;-patchoulene",null,5.100699785199533,null,null,"Metacyc",{"$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,7.4258061264678314,"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"},{"$nulls":4},{"v":-1.7,"d":"-1.700"},{"v":-1.7,"d":"-1.700"},-1.701,0,null,"(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide_Dexpanthenol_2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide_(+)-Panthenol_Bepanthen_Bepanthene_Bepantol_D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide_Cozyme_D(+)-Panthenol_D(+)-Pantothenyl alcohol_D-P-A Injection_D-Panthenol_d-Pantothenol_d-Pantothenyl alcohol_Ilopan_Motilyn_Panadon_Panthenol_Panthoderm_Pantol_Pantothenyl alcohol_N-Pantoyl-propanolamine_Provitamin B_Synapan_Thenalton_Zentinic","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4832,205.9982,"C7H7ClO5","5-chloro-2-methyl-maleylacetate",null,8.38334364198491,null,null,"Metacyc",{"$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"},{"$nulls":5},{"v":-3.53,"d":"-3.530"},{"v":-5.66,"d":"-5.660"},-5.838,0]
[4890,207.06439,"C9H9N3O3","Methyl 5-hydroxy-2-benzimidazole carbamate",null,5.91369511047809,null,null,"KEGG",null,null,"C10902",{"$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"},{"$nulls":6},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.443,0]
[4927,208.06129,"C6H13N2O4P","N-acetyl-demethylphophinothricin",null,9.02179746786167,null,null,"Metacyc",{"$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"},{"$nulls":5},{"v":-5.38,"d":"-5.380"},{"v":-5.43,"d":"-5.430"},-5.426,0]
[4956,208.14633,"C13H20O2","3-hydroxy-9-apo-&delta;-caroten-9-one",null,5.633970555745355,null,null,"Metacyc",{"$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"},{"$nulls":6},{"v":2.09,"d":"2.090"},{"v":2.09,"d":"2.090"},2.088,0]
[5021,210.16198,"C13H22O2","[FA (13:1)] 4-tridecynoic acid",null,4.618425239982172,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030597",{"$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,7.231969713788274,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,5.742857802701813,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"},{"$nulls":6},{"v":2.03,"d":"2.030"},{"v":2.03,"d":"2.030"},2.034,0]
[5152,214.02205,"C5H14N2O2Se","selenalysine",null,10.774953220136046,null,null,"Metacyc",{"$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,10.947704629240938,"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,5.022112153563491,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,{"$nulls":6},{"v":2.36,"d":"2.360"},{"v":0.58,"d":"0.580"},-0.218,0]
[5287,217.07389,"C12H11NO3","3-Methylindolepyruvate",null,6.306701706971871,"Central","Amino Acid Metabolism","KEGG","Tryptophan metabolism","map00380+C05644","C05644",{"$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,8.506763486962637,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,6.207205570264297,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,6.487856814380457,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"},{"$nulls":7},{"v":-0.02,"d":"-0.020"},{"v":-0.02,"d":"-0.020"},-0.019,0]
[5452,220.18272,"C15H24O","beta-Santalol",null,5.011763725068756,null,null,"KEGG",null,null,"C09720",{"$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,6.361199792980682,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,4.845833112483197,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,{"$nulls":13},{"v":3.91,"d":"3.910"},{"v":3.91,"d":"3.910"},3.912,0,null,"(-)-alpha-Bisabolol_Levomenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[5576,222.19837,"C15H26O","&alpha;-eudesmol",null,5.33225443412799,null,null,"Metacyc",{"$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"},{"$nulls":7},{"v":3.47,"d":"3.470"},{"v":3.47,"d":"3.470"},3.474,0]
[5616,224.04735,"C14H8O3","Hydroxyanthraquinone",null,5.438873758084919,null,null,"KEGG_Metacyc",null,null,"C02980",null,null,"CPD-3301","129-43-1",5799,null,"BTLXPCBPYBNQNR-UHFFFAOYSA-N","Oc1cccc2C(=O)c3ccccc3C(=O)c12",3.27,3.27,{"v":3.985683734584826E-14,"d":"0.00"},{"v":0.2847472489508012,"d":"0.28"},0,2,0,0.004,224.05,1,3,null,-4.4,{"v":-7.4,"d":"-7.40"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":3.27,"d":"3.270"},{"v":3.26,"d":"3.260"},3.129,0,null,"1-Hydroxyanthraquinone"]
[5676,225.07898,"C14H11NO2","(E)-4-Nitrostilbene",null,5.561775297274391,null,null,"KEGG",null,null,"C14662",{"$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,7.448936353929149,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,13.178597944384222,"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"},{"$nulls":6},{"v":-5.28,"d":"-5.280"},{"v":-6.6,"d":"-6.600"},-6.835,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[5797,228.14739,"C11H20N2O3","L-isoleucyl-L-proline",null,{"v":7.624142504786428,"d":"7.62"},null,null,"HMDB",{"$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"},{"$nulls":7},-2.22,-2.24,-2.666,0]
[5815,228.20893,"C14H28O2","[FA tetramethyl(4:0/10:0)] 2,4,6,8-tetramethyl-decanoic acid",null,4.6614008757457235,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020272",{"$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,13.333553124451086,"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"},{"$nulls":3},{"v":-4.87,"d":"-4.870"},{"v":-5.98,"d":"-5.980"},-7.035,0,null,"Ribose 1-phosphate_D-Ribose 1-phosphate","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[5881,230.0943,"C14H14O3","Aucuparin",null,4.8102134660542175,null,null,"KEGG",null,null,"C09918",{"$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"},{"$nulls":7},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":2.83,"d":"2.830"},0]
[5946,232.10995,"C14H16O3","Mexicanin E",null,5.595470773384956,null,null,"KEGG",null,null,"C09503",{"$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,9.612502350238833,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,4.941670575183185,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,{"$nulls":7},3.337,3.337,3.337,0]
[6076,236.1017,"C9H20N2OS2","S-aminomethyldihydrolipoamide",null,5.622394989190058,null,null,"HMDB",{"$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"},{"$nulls":6},{"v":-1.97,"d":"-1.970"},{"v":-0.31,"d":"-0.310"},0.546,0]
[6120,237.99522,"C12H8OCl2","2,5-Dichloro-4'-biphenylol",null,4.697859519248038,null,null,"KEGG",null,null,"C14193",{"$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,7.814709933009088,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"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-0.87,"d":"-0.870"},-0.865,0]
[6201,240.04226,"C14H8O4","Chrysazin",null,5.418479937856641,null,"Xenobiotics Drugs etc","KEGG",null,null,"C10312",{"$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"},{"$nulls":6},{"v":3.61,"d":"3.610"},{"v":3.6,"d":"3.600"},3.322,0,null,"Danthron_1,8-Dihydroxyanthraquinone"]
[6212,240.07864,"C15H12O3","[Fv hydrox] 4,4'-Dihydroxychalcone",null,5.162075336530557,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120193",{"$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,14.514832894640698,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,4.479007770711206,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,{"$nulls":7},3.188,1.416,0.707,0]
[6344,243.08148,"C15H14NCl","4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol",null,4.687484089847512,null,null,"KEGG",null,null,"C15045",{"$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,{"$nulls":13},{"v":4.3,"d":"4.300"},{"v":4.44,"d":"4.440"},4.443,0,null,"4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine"]
[6381,244.06954,"C9H12N2O6","Uridine",{"v":9.21,"d":"9.21000"},8.759421275048988,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00299","C00299",null,"HMDB00296","URIDINE","58-96-8",9893,90,"DRTQHJPVMGBUCF-XVFCMESISA-N","OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O",-2.42,-2.42,{"v":1.412115345810194e-12,"d":"0.00"},{"v":0.16660024117050515,"d":"0.17"},2,1,0,0.016,244.07,4,6,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4.3,"d":"-4.30"},{"v":-5.4,"d":"-5.40"},null,{"v":9.7,"d":"9.70"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"$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,5.199024194905421,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"},{"$nulls":7},{"v":4.14,"d":"4.140"},{"v":4.14,"d":"4.140"},4.062,0]
[6475,246.05046,"C6H15O8P","2-deoxyglucose-6-phosphate",null,9.071149266419198,null,null,"Metacyc",{"$nulls":5},"2-DEOXYGLUCOSE-6-PHOSPHATE",{"$nulls":3},"VVBOYOOUAHKCCJ-PBXRRBTRSA-N","OC(COP(O)(O)O)C(O)C(O)CC=O",-4.15,-4.15,{"v":1.0886036427946532E-12,"d":"0.00"},{"v":0.2879874541735597,"d":"0.29"},7,0,0,0.024,246.05,6,8,null,-3.3,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-5,"d":"-5.00"},{"v":-5,"d":"-5.00"},null,{"v":9.4,"d":"9.40"},{"v":11.5,"d":"11.50"},{"v":13.1,"d":"13.10"},{"v":14.1,"d":"14.10"},{"v":15.3,"d":"15.30"},{"v":16.6,"d":"16.60"},null,null,{"v":-4.15,"d":"-4.150"},{"v":-4.15,"d":"-4.150"},-4.292,0]
[6505,246.12157,"C10H18N2O5","Ile-Asp",null,9.5414408415157,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$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,12.664101878666354,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"},{"$nulls":4},{"v":-6.49,"d":"-6.490"},{"v":-8.49,"d":"-8.490"},-10.075,0,"ND"]
[6601,248.14124,"C15H20O3","Santamarin",null,5.901644257084493,null,null,"KEGG",null,null,"C09544",{"$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,4.527078691229835,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,{"$nulls":7},4.044,{"v":2.27,"d":"2.270"},1.366,0]
[6674,250.12051,"C14H18O4","Di-n-propylphthalate",null,4.385427447146646,null,null,"KEGG",null,null,"C14469",{"$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"},{"$nulls":12},{"v":3.74,"d":"3.740"},{"v":3.74,"d":"3.740"},3.739,0]
[6685,250.15689,"C15H22O3","Piperdial",null,5.8448731808747185,null,null,"KEGG",null,null,"C09711",{"$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,4.807930774007912,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,5.335017681721296,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"},{"$nulls":7},{"v":2.16,"d":"2.160"},{"v":2.16,"d":"2.160"},2.163,0]
[6808,254.05791,"C15H10O4","Hispidol",null,5.77565105196682,null,null,"KEGG_Metacyc",null,null,"C08644",null,null,"CPD-12037","5786-54-9",null,null,"KEZLDSPIRVZOKZ-AUWJEWJLSA-N","Oc1ccc(cc1)\\C=C1/Oc2cc(O)ccc2C1=O",2.6,2.6,{"v":3.661384830721866e-15,"d":"0.00"},{"v":1.5935745162805632,"d":"1.59"},1,2,0,0.008,254.06,2,4,null,-5.5,{"v":-6.4,"d":"-6.40"},{"v":-7,"d":"-7.00"},{"v":-9,"d":"-9.00"},null,null,{"v":7.3,"d":"7.30"},{"v":8.8,"d":"8.80"},{"$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,13.906225620024188,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,6.3735830580653055,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"},{"$nulls":7},{"v":-1.07,"d":"-1.070"},{"v":-1.07,"d":"-1.070"},-1.073,0,null,"4-Methylumbelliferyl sulfate"]
[6940,256.10994,"C16H16O3","Broussin",null,5.07379183114092,null,null,"KEGG",null,null,"C09505",{"$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,13.370849971935804,"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"},{"$nulls":3},{"v":-5.3,"d":"-5.300"},{"v":-6.33,"d":"-6.330"},-7.445,0,null,"6-Phospho-D-glucono-1,5-lactone","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[7031,258.08921,"C15H14O4","Yangonin",null,5.04301294533677,null,null,"KEGG",null,null,"C09980",{"$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"},{"$nulls":11},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},2.482,0]
[7072,259.04571,"C6H14NO8P","glycerophosphoserine",null,11.815902965670318,null,null,"Metacyc",{"$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"},{"$nulls":4},{"v":-7.22,"d":"-7.220"},{"v":-7.82,"d":"-7.820"},-8.523,0]
[7130,260.02972,"C6H13O9P","L-Gulose 1-phosphate",null,14.491910003384792,"Central","Carbohydrate Metabolism","KEGG","Ascorbate and aldarate metabolism","map00053+C15924","C15924",{"$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,14.524649814564633,null,null,"KEGG",null,null,"C03811",{"$nulls":4},10244,null,"JZWRCHGIQIXEPB-TVIMKVIFSA-N","OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O",-3.06,-5.15,{"v":1.3791476656065346E-12,"d":"0.00"},{"v":2.003882513822029,"d":"2.00"},3,0,1,0.023,260.03,6,8,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,{"v":1.1,"d":"1.10"},{"v":6.1,"d":"6.10"},{"v":11.3,"d":"11.30"},{"v":12.9,"d":"12.90"},{"v":13.6,"d":"13.60"},{"v":14.7,"d":"14.70"},null,null,{"v":-5.52,"d":"-5.520"},{"v":-6.7,"d":"-6.700"},-7.692,0]
[7204,261.11134,"C13H15N3O3","Trp-Gly",null,7.815042860761037,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$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,9.664951892559637,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"},{"$nulls":4},{"v":-6.09,"d":"-6.090"},{"v":-5.97,"d":"-5.970"},{"v":-5.82,"d":"-5.820"},0,"TAA"]
[7271,263.04636,"C9H13NO6S","Epinephrinesulfate",null,8.807369890472186,null,null,"HMDB",{"$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"},{"$nulls":5},{"v":-2.59,"d":"-2.590"},{"v":-2.58,"d":"-2.580"},-2.308,0]
[7307,264.10448,"C12H16N4OS","Thiamin",null,11.840328143605076,"Central","Metabolism of Cofactors and Vitamins","medium_KEGG_Metacyc_HMDB","Thiamine metabolism","map00730+C00378","C00378",null,"HMDB00235","THIAMINE","59-43-8",9530,5242,"JZRWCGZRTZMZEH-UHFFFAOYSA-N","Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N",-3.1,-4.68,{"v":1.0003161278080859,"d":"1.00"},{"v":3.1627778474022975E-7,"d":"0.00"},4,2,0,0.008,265.11,2,4,1,5.5,{"v":-2.1,"d":"-2.10"},{"v":-2.6,"d":"-2.60"},{"v":-6,"d":"-6.00"},{"v":-8.3,"d":"-8.30"},null,{"v":15.5,"d":"15.50"},{"v":19.3,"d":"19.30"},{"$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,6.719048711179512,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,11.896551056086357,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"},{"$nulls":7},{"v":-4.95,"d":"-4.950"},{"v":-2.87,"d":"-2.870"},-0.637,0]
[7432,266.26097,"C18H34O","[FA (18:1)] 11-octadecenal",null,3.6965287854088587,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000100",{"$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,6.268184479933223,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,4.098679821986883,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,{"$nulls":7},5.474,3.713,2.721,0]
[7561,269.12498,"C11H19N4O4","2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine",null,29.437512180566024,null,null,"KEGG_Metacyc_HMDB",null,null,"C04692",null,"HMDB11654","2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",null,1281,3400,"YBMOTEQVMANKGX-JAMMHHFISA-O","C[NH2+]C(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O",-6.53,-7.89,{"v":2.691748384497864,"d":"2.69"},{"v":2.0003159767862404,"d":"2.00"},8,1,0,0.018,271.14,5,6,1,10.6,{"v":9.4,"d":"9.40"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":1.4,"d":"1.40"},{"v":2.1,"d":"2.10"},{"v":12.5,"d":"12.50"},{"$nulls":5},{"v":-7.07,"d":"-7.070"},{"v":-6.53,"d":"-6.530"},-6.645,0,null,"Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine_EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine_Elongation factor 2",null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc"]
[7602,270.07292,"C6H15N4O6P","D-Lombricine",null,17.921584349954575,"Central","Amino Acid Metabolism","KEGG_Metacyc","Glycine, serine and threonine metabolism","map00260+C01726","C01726",null,null,"LOMBRICINE","18416-85-8",32969,null,"GSDBGCKBBJVPNC-SCSAIBSYSA-N","N[C@H](COP(O)(=O)OCCN=C(N)N)C(O)=O",-6.31,-5.23,{"v":1.0074458565187545,"d":"1.01"},{"v":1.9999998098879304,"d":"2.00"},8,0,1,0.019,270.07,5,8,null,11.3,{"v":7.1,"d":"7.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":-6.45,"d":"-6.450"},{"v":-6.98,"d":"-6.980"},-8.073,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[7653,270.21949,"C16H30O3","[FA oxo(16:0)] 2-oxo-hexadecanoic acid",null,4.059069133611924,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060050",{"$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,3.9941100995651397,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",{"$nulls":30},0]
[7801,272.21402,"C19H28O","5a-Androst-3-en-17-one",null,4.922193846192413,null,null,"HMDB",{"$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"},{"$nulls":7},{"v":4.79,"d":"4.790"},{"v":4.79,"d":"4.790"},4.792,0]
[7833,272.2504,"C20H32","[PR] (-)-16-Atisene",null,4.731110599092622,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104150004",{"$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,{"$nulls":15},5.616,5.616,5.616,0]
[7892,274.04774,"C14H10O6","Athyriol",null,5.928986166497396,null,null,"KEGG",null,null,"C10052",{"$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"},{"$nulls":5},{"v":2.54,"d":"2.540"},{"v":2.3,"d":"2.300"},0.978,0,null,"3-Methoxy-1,6,7-trihydroxyxanthone"]
[7933,274.19328,"C18H26O2","[FA (18:1/2:0)] 17-octadecene-9,11-diynoic acid",null,4.064855754116098,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030558",{"$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,4.035253399410054,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,{"$nulls":7},5.047,3.309,2.775,0]
[8000,276.01241,"C13H9N2OClS","2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole",null,4.658385792326163,null,null,"KEGG",null,null,"C11570",{"$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,4.031565234219216,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,{"$nulls":7},4.951,{"v":3.25,"d":"3.250"},2.806,0]
[8091,276.20893,"C18H28O2","19-Nor-5-androstenediol",null,5.913745281672529,null,"Lipids: Sterol lipids","HMDB",{"$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"},{"$nulls":6},{"v":2.5,"d":"2.500"},{"v":2.5,"d":"2.500"},2.498,0]
[8132,278.06678,"C9H15N2O6P","Pyrimidine 5'-deoxynucleotide",null,9.41343949636632,null,null,"KEGG",null,null,"C08249",{"$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"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-4.39,"d":"-4.390"},-5.467,0]
[8179,278.22458,"C18H30O2","[FA methyl(17:3)] 16-methyl-6Z,9Z,12Z-heptadecatrienoic acid",null,4.1929232911326455,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020209",{"$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,4.108351744311638,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,{"$nulls":7},5.407,3.648,2.646,0]
[8234,280.09153,"C10H20N2O3S2","Met-Met",null,6.58893910789746,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$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,3.9678072271874245,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,{"$nulls":7},{"v":6.12,"d":"6.120"},{"v":4.36,"d":"4.360"},3.365,0]
[8331,280.24023,"C18H32O2","[FA (18:1)] 11-octadecynoic acid",null,3.9241940172715797,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030569",null,null,"19220-40-7",38394,null,"GDRONPBCNLMFBT-UHFFFAOYSA-N","CCCCCCC#CCCCCCCCCCC(=O)O",6.73,6.72,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},15,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.952019655,{"$nulls":7},6.075,4.315,3.316,0]
[8359,281.11241,"C11H15N5O4","N6-Methyladenosine",null,7.869786002514587,null,null,"HMDB",{"$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,8.044613653565891,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"},{"$nulls":3},{"v":-2.13,"d":"-2.130"},{"v":-1.91,"d":"-1.910"},-2.175,0]
[8423,282.25588,"C18H34O2","[FA (7:2/11:0)] 11-Cycloheptylundecanoic acid",null,4.169087703058637,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates",null,"C12103","LMFA01140008",{"$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,6.303923687949129,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,14.306634510302326,"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",{"$nulls":30},0]
[8664,286.08412,"C16H14O5","[Fv] Dihydrowogonin",null,5.444618373563545,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140661",{"$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"},{"$nulls":5},2.979,2.834,1.795,0]
[8713,286.22967,"C20H30O","[PR] 11-cis-Retinol",null,4.529476874722744,"Central","Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Retinol metabolism","map00830+C00899","C00899","LMPR01090005","HMDB06216","CPD-882",null,728,41501,"FPIPGXGPPPQFEQ-IOUUIBBYSA-N","CC(=C/CO)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",4.69,4.69,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},5,0,0,0.003,286.23,1,1,null,-2.2,{"$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,5.424704859114739,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,5.760633281791437,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,5.599683148891575,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"},{"$nulls":7},{"v":2.85,"d":"2.850"},{"v":2.85,"d":"2.850"},{"v":2.85,"d":"2.850"},0,null,"5-Androsten-3beta-ol-16-one"]
[8885,288.24532,"C20H32O","[PR] 17,18-Epoxy-8,10,13(15)-lobatriene",null,4.344725925172153,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104460001",{"$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,{"$nulls":13},{"v":5.36,"d":"5.360"},{"v":5.36,"d":"5.360"},{"v":5.36,"d":"5.360"},0]
[8912,289.13141,"C16H19NO4","Zephyranthine",null,8.4123938689859,null,null,"KEGG",null,null,"C12170",{"$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"},{"$nulls":6},{"v":-2.86,"d":"-2.860"},{"v":-1.26,"d":"-1.260"},0.037,0]
[8981,290.12666,"C15H18N2O4","6-hydroxy-indole-3-acetyl-valine",null,6.566754160679745,null,null,"Metacyc","IAA degradation V",{"$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"},{"$nulls":4},{"v":0.24,"d":"0.240"},{"v":-1.41,"d":"-1.410"},-1.871,0]
[9019,290.26097,"C20H34O","[PR (3:0)] (-)-1(10),4,14-prenyl-germacatrien-6beta-ol",null,4.423633152671243,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104450002",{"$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,5.99884790168785,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"},{"$nulls":7},{"v":0.34,"d":"0.340"},{"v":1.24,"d":"1.240"},2.717,0]
[9106,292.20384,"C18H28O3","[FA hydroxy(18:2)] 8-hydroxy-9,11-octadecadiynoic acid",null,4.245835073622245,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050284",{"$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,4.375267193777316,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"},{"$nulls":6},4.288,2.513,1.631,0,null,"10-Oxo-11,15-phytodienoic acid_(11Z,15Z)-10-Oxo-11,15-phytodienoic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[9152,293.17394,"C15H23N3O3","Lys-Phe",null,10.319473722809818,null,"Peptide(di-)","Peptides","Basic peptide",{"$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,5.244773835216036,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,5.065857715900296,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"},{"$nulls":6},{"v":4.38,"d":"4.380"},{"v":2.82,"d":"2.820"},2.572,0,null,"Meclofenamic acid"]
[9286,296.1233,"C11H16N6O4","2-Methylaminoadenosine",null,8.242553963756974,null,null,"KEGG",null,null,"C03218",{"$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"},{"$nulls":3},{"v":-2.51,"d":"-2.510"},{"v":-1.96,"d":"-1.960"},{"v":-1.94,"d":"-1.940"},0]
[9350,296.27153,"C19H36O2","[FA (19:1)] 10Z-nonadecenoic acid",null,3.8188709888009513,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01030362","HMDB13622",{"$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,3.82170103806644,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,{"$nulls":7},{"v":6.52,"d":"6.520"},4.753,3.799,0]
[9411,298.08412,"C17H14O5","Sayanedine",null,5.152020279077276,null,null,"KEGG",null,null,"C10527",{"$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"},{"$nulls":7},{"v":2.72,"d":"2.720"},{"v":2.72,"d":"2.720"},2.586,0]
[9442,298.19328,"C20H26O2","3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one",null,4.959592009692619,null,null,"KEGG",null,null,"C15277",{"$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,3.8016262062745447,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,{"$nulls":7},6.813,5.061,4.029,0]
[9549,299.24603,"C17H33NO3","Pentadecanoylglycine",null,4.229842002393261,null,null,"HMDB",{"$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",{"$nulls":30},0]
[9632,300.13616,"C18H20O4","alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol",null,4.803866865754172,null,null,"KEGG",null,null,"C14739",{"$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"},{"$nulls":4},{"v":4.59,"d":"4.590"},{"v":4.57,"d":"4.570"},4.175,0,null,"3,4,3',4'-Tetrahydroxy-alpha,alpha'-diethylstilbene"]
[9641,300.17254,"C19H24O3","Testolactone",null,5.351990234931291,null,"Xenobiotics Drugs etc","KEGG",null,null,"C02197",{"$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,3.913710975273643,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,{"$nulls":7},{"v":5.61,"d":"5.610"},3.857,2.832,0]
[9748,301.13141,"C17H19NO4","Oxymorphone",null,6.917175036129187,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08019",{"$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"},{"$nulls":5},{"v":-1.76,"d":"-1.760"},{"v":0.01,"d":"0.010"},0.785,0]
[9773,301.24056,"C20H31NO","Trihexyphenidyl",null,5.47604236050022,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07171",{"$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,5.698653311296345,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,5.181744400585252,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,5.365670644342174,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,5.335789262067023,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,6.367343213133664,null,"Biosynthesis of Secondary Metabolites","KEGG","Flavonoid biosynthesis","map00941+C05911","C05911",{"$nulls":4},7974,3435,"USQXPEWRYWRRJD-LBPRGKRZSA-N","Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1",2.23,2.23,{"v":4.2670179585940645E-14,"d":"0.00"},{"v":1.6835031543966315,"d":"1.68"},1,2,0,0.016,304.06,5,7,null,-4.5,{"v":-5,"d":"-5.00"},{"v":-6.4,"d":"-6.40"},{"v":-6.4,"d":"-6.40"},{"v":-6.6,"d":"-6.60"},null,{"v":7.3,"d":"7.30"},{"v":8.7,"d":"8.70"},{"v":10.5,"d":"10.50"},{"v":11.2,"d":"11.20"},{"v":14.6,"d":"14.60"},{"v":16.1,"d":"16.10"},null,null,{"v":2.22,"d":"2.220"},{"v":1.84,"d":"1.840"},0.126,0,null,"Dihydrotricetin"]
[10032,304.21508,"C18H28N2O2","RU 5135",null,10.789310484157323,null,null,"KEGG",null,null,"C13797",{"$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,5.615402377772472,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,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[10103,305.15869,"C12H23N3O6","Ile-Ser-Ser",null,{"v":9.085447903246452,"d":"9.09"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$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,5.470154366232626,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,12.755891312613432,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,11.410514868808333,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"},{"$nulls":3},{"v":-7.23,"d":"-7.230"},{"v":-8.68,"d":"-8.680"},-9.235,0,"ADC"]
[10277,308.18886,"C20H24N2O","Tetraphyllicine",null,5.978406198113772,null,null,"KEGG",null,null,"C12075",{"$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,10.169479200425895,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O",-7.11,-6.69,{"v":0.03828650388477255,"d":"0.04"},{"v":1.0909149332394465,"d":"1.09"},8,0,0,0.023,309.1,7,7,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.13,"d":"-7.130"},{"v":-6.99,"d":"-6.990"},-6.861,0,"TCS"]
[10337,310.08729,"C18H15N2OCl","Croconazole",null,4.554234472524544,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11096",{"$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"},{"$nulls":12},{"v":3.72,"d":"3.720"},{"v":4.16,"d":"4.160"},4.193,0]
[10369,310.21441,"C18H30O4","[FA oxo(18:0)] 9-oxo-12,13-epoxy-10-octadecenoic acid",null,4.205622423998938,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060067",{"$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,11.43053884680807,"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"},{"$nulls":5},{"v":-6.06,"d":"-6.060"},{"v":-7.42,"d":"-7.420"},-7.716,0,null,"5-L-Glutamyl-Se-methylselenocysteine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[10476,312.18378,"C19H24N2O2","Praziquantel",null,5.501386386129624,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07367",{"$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,4.49113836316908,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,{"$nulls":5},{"v":3.02,"d":"3.020"},{"v":1.25,"d":"1.250"},0.488,0]
[10558,313.12904,"C11H24NO7P","[PC (3:0)] 2-propionyl-sn-glycero-3-phosphocholine",null,8.285616075480727,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050087",{"$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,7.004908595899426,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,5.006292727699444,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,9.469584882515838,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,5.482392833007898,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"},{"$nulls":7},{"v":-3.6,"d":"-3.600"},{"v":-1.16,"d":"-1.160"},-0.841,0]
[10738,316.05831,"C16H12O7","[Fv Trihydroxy,methyl(9:1)] 5,2',3'-Trihydroxy-6,7-methylenedioxyflavanone",null,5.693007424363945,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140603",{"$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"},{"$nulls":4},2.458,2.446,2.094,0]
[10767,316.09469,"C17H16O6","[Fv hydroxy,dimethoxy(9:1)] (S)-2,5-Dihydroxy-6,7-dimethoxyflavanone",null,5.2236130035155,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140692",{"$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"},{"$nulls":5},2.937,2.935,{"v":2.87,"d":"2.870"},0]
[10832,316.21106,"C14H28N4O4","Ile-Gly-Lys",null,{"v":9.696678615488556,"d":"9.70"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$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"},{"$nulls":5},-6.59,-4.92,-4.135,0,"IGK"]
[10863,316.26136,"C18H36O4","[FA hydroxy(18:0)] 12,13-dihydroxy-octadecanoic acid",null,4.194800344244217,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050094",{"$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,6.082431683848857,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,16.335752771268137,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"},{"$nulls":4},{"v":-9.07,"d":"-9.070"},{"v":-9.13,"d":"-9.130"},-9.971,0,"KDG"]
[10966,318.15393,"C12H22N4O6","Ala-Ala-Ala-Ser",null,10.029305328264927,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$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,5.110920242059251,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,6.897623253312339,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,18.417743844351005,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,4.177511751423675,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,{"$nulls":6},{"v":4.65,"d":"4.650"},{"v":2.88,"d":"2.880"},1.928,0]
[11203,321.13584,"C12H23N3O5S","Leu-Cys-Ser",null,8.064850889891032,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$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,5.204439692616903,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,28.263788625337153,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",{"$nulls":6},"hsa"]
[11295,323.11576,"C19H17NO4","6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine",null,5.416536673667003,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis I","map00950+C05175","C05175",null,null,"S-STYLOPINE","84-39-9",2153,null,"UXYJCYXWJGAKQY-HNNXBMFYSA-N","C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1",3.03,1.1,{"v":2.5112556327594059E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},323.12,0,5,null,5.4,{"v":-5,"d":"-5.00"},{"v":-5.5,"d":"-5.50"},{"v":-6,"d":"-6.00"},{"v":-6.5,"d":"-6.50"},{"$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,4.975647984733496,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,3.9718069488203187,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,{"$nulls":6},5.424,3.665,2.666,0]
[11427,325.26343,"C20H23D7O3","[FA oxo(20:4)] 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid-d7",null,4.080744703097058,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060083",{"$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,4.99837317410079,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"},{"$nulls":6},{"v":4.03,"d":"4.030"},{"v":4.03,"d":"4.030"},{"v":4.03,"d":"4.030"},0]
[11494,326.27281,"C20H26D6O3","[FA hydroxy(20:4)] 20-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid-d6",null,4.144628513345828,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060082",{"$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,5.088113813803907,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,4.759223537874453,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,{"$nulls":4},2.002,0.224,-0.579,0]
[11626,328.28536,"C20H24D8O3","[FA (20:3)] 8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid-(d8)",null,4.095448136003092,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03050021",{"$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,5.7306662744679535,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,5.834069044483534,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,5.244147006435123,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,5.153266493360306,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,{"$nulls":6},3.757,3.757,3.757,0]
[11825,331.17434,"C14H25N3O6","Val-Val-Asp",null,8.813794393818348,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$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,10.784115101718962,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,5.516832525455823,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,3.7987128475937353,"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,5.694585757383212,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"},{"$nulls":8},{"v":3.41,"d":"3.410"},{"v":3.41,"d":"3.410"},3.411,0]
[12023,334.13109,"C12H22N4O5S","Cys-Val-Gly-Gly",null,8.528578296172034,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$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,3.7326076949989773,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,{"$nulls":7},7.185,5.426,4.424,0]
[12133,336.07225,"C11H17N2O8P","NMNH",null,10.78492043385054,null,null,"Metacyc",{"$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,{"$nulls":11},"Ecocyc"]
[12155,336.13616,"C21H20O4","[Fv Methoxy(3:1/9:1)] 5-Methoxy-5''-[2'',3'':7,8]-isopropenyldihydrofuranoflavanone",null,4.817548623862605,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140163",{"$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,{"$nulls":7},3.855,3.855,3.855,0]
[12192,336.23006,"C20H32O4","[FA hydroxy(20:4)] 5S,15S-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid",null,4.439067749567638,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03060010","HMDB10216",{"$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,3.67474796339841,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,{"$nulls":7},7.492,5.725,4.771,0]
[12287,338.07904,"C19H14O6","Rabelomycin",null,5.779858103196623,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12402","C12402",{"$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"},{"$nulls":4},{"v":2.97,"d":"2.970"},{"v":2.8,"d":"2.800"},1.469,0]
[12317,338.13656,"C17H22O7","1-Peroxyferolide",null,5.6094485084687085,null,null,"KEGG",null,null,"C09526",{"$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"},{"$nulls":7},{"v":1.44,"d":"1.440"},{"v":1.44,"d":"1.440"},1.443,0]
[12354,338.24571,"C20H34O4","[FA hydroxy(20:3)] 11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid",null,4.2966119261872375,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids","map00590+C14774","C14774","LMFA03050008","HMDB02314",{"$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,3.5054832381442287,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,4.395700034919093,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"},{"$nulls":7},{"v":6.33,"d":"6.330"},{"v":6.11,"d":"6.110"},4.968,0,null,"2',3,3',5',6'-Pentachloro-4-biphenylol"]
[12486,340.13107,"C20H20O5","[Fv] Licoflavanone",null,4.969198672533037,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140288",{"$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"},{"$nulls":4},4.556,4.192,2.773,0]
[12497,340.14952,"C13H20N6O5","Ala-Gly-Gly-His",null,9.900942331416733,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$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,5.114727076459431,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"},{"$nulls":7},{"v":2.8,"d":"2.800"},{"v":3,"d":"3.000"},{"v":2.97,"d":"2.970"},0,null,"(S)-Tetrahydrocolumbamine_Isocorypalmine_(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol"]
[12590,342.11622,"C12H22O11","alpha-Maltose",null,11.004225844450628,null,null,"KEGG_Metacyc",null,null,"C00897",null,null,"ALPHA-MALTOSE","4482-75-1",10300,null,"GUBGYTABKSRVRQ-ASMJPISFSA-N","OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-4.7,-4.7,{"v":2.650241106142592E-12,"d":"0.00"},{"v":0.005842215444476892,"d":"0.01"},4,0,0,0.023,342.12,8,11,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.3,"d":"11.30"},{"v":12.2,"d":"12.20"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":-4.7,"d":"-4.700"},{"v":-4.7,"d":"-4.700"},-4.706,0,null,"alpha-Malt sugar",{"$nulls":4},"Leishcyc"]
[12620,342.11622,"C12H22O11","3-b-Galactopyranosylglucose",null,9.77660618255067,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,8.835793803519394,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"},{"$nulls":6},{"v":-1.63,"d":"-1.630"},{"v":-0.8,"d":"-0.800"},0.705,0]
[12718,344.10803,"C22H17N2Cl","TRAM-34",null,4.289994636034562,null,null,"KEGG",null,null,"C13784",{"$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,{"$nulls":13},{"v":6.16,"d":"6.160"},{"v":6.16,"d":"6.160"},6.162,0,null,"1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole"]
[12752,344.16958,"C14H24N4O6","lys-FMDP",null,11.628064420256173,null,null,"Metacyc",{"$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,4.937603534494407,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,{"$nulls":6},4.118,4.118,4.118,0]
[12843,345.16483,"C13H23N5O6","Val-Asn-Asn",null,9.428002356866614,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$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,5.133350720657722,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,5.701742165798891,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"},{"$nulls":6},{"v":2.02,"d":"2.020"},{"v":2.02,"d":"2.020"},2.023,0,null,"11beta,21-Dihydroxy-4-pregnene-3,20-dione_Kendall's compound B_Reichstein's substance H",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[12951,346.21441,"C21H30O4","diprenylphlorisovalerophenone",null,4.245516705936993,null,null,"Metacyc","humulone biosynthesis __ bitter acids biosynthesis",{"$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,3.825412642943643,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,{"$nulls":6},5.314,5.314,5.314,0]
[13023,348.0471,"C10H13N4O8P","dXMP",null,9.57515674101666,null,null,"Metacyc",{"$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"},{"$nulls":3},{"v":-3.47,"d":"-3.470"},{"v":-4.56,"d":"-4.560"},-5.922,0]
[13082,348.20893,"C24H28O2","[FA (24:5)] 6,9,12,15,18-Tetracosapentaynoic acid",null,3.747163850542553,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030747",{"$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,7.749480472466575,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,9.60898190628435,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,4.922815544667974,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"},{"$nulls":7},{"v":3.87,"d":"3.870"},{"v":3.87,"d":"3.870"},3.872,0,null,"(2alpha,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one"]
[13242,351.11067,"C20H17NO5","Berberastine",null,9.890726630784341,null,null,"KEGG",null,null,"C09360",{"$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"},{"$nulls":7},{"v":-2.2,"d":"-2.200"},{"v":-2.2,"d":"-2.200"},-2.202,0]
[13280,351.19065,"C16H25N5O4","Val-Pro-His",null,7.753471221595518,null,"Peptide(tri-)","Peptides","Basic peptide",{"$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"},{"$nulls":5},{"v":-5.22,"d":"-5.220"},{"v":-4.3,"d":"-4.300"},-4.413,0,"VPH"]
[13338,352.17869,"C21H24N2O3","19-epi-Ajmalicine",null,5.277691026095335,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C11683","C11683",{"$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"},{"$nulls":10},{"v":1.22,"d":"1.220"},{"v":2.49,"d":"2.490"},2.593,0]
[13371,352.22497,"C20H32O5","Narbonolide",null,4.944849363684555,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522+C11997","C11997",{"$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"},{"$nulls":5},{"v":4.6,"d":"4.600"},{"v":4.6,"d":"4.600"},4.588,0]
[13412,353.16992,"C15H23N5O5","Thr-Pro-His",null,8.832478284986278,null,"Peptide(tri-)","Peptides","Basic peptide",{"$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,4.530909710219508,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,13.59609844615731,"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"},{"$nulls":5},{"v":-1.13,"d":"-1.130"},{"v":-0.99,"d":"-0.990"},-1.017,0,null,"(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt_S-Adenosyl-(5')-3-methylthiopropylamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[13544,355.00143,"C15H11NO5Cl2","MC-5127",null,4.948830706635638,null,null,"KEGG",null,null,"C11068",{"$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,14.184560215033393,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"},{"$nulls":4},{"v":-7.1,"d":"-7.100"},{"v":-7.91,"d":"-7.910"},{"v":-9.84,"d":"-9.840"},0,null,"2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate_7,8-Dihydropterin pyrophosphate",null,"TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[13611,356.14443,"C13H20N6O6","Asn-Ser-His",null,10.057636891947702,null,"Peptide(tri-)","Peptides","Basic peptide",{"$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,3.8879077147809125,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,9.74828824344009,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"},{"$nulls":4},{"v":-8.61,"d":"-8.610"},{"v":-8.25,"d":"-8.250"},-7.774,0,"QGGP"]
[13744,358.11113,"C12H22O12","melibionate",null,12.532527859730948,null,null,"Metacyc",{"$nulls":5},"CPD-3801",{"$nulls":3},"MUUBPEHTAPZMCA-RQPDCMAESA-M","OCC1OC(OCC(O)C(O)C(O)C(O)C(O)=O)C(O)C(O)C1O",-5.71,-5.69,{"v":1.0273222904748878E-12,"d":"0.00"},{"v":1.0010781120988101,"d":"1.00"},8,0,0,0.025,358.11,9,12,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":3.1,"d":"3.10"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},null,{"v":-7.51,"d":"-7.510"},{"v":-8.64,"d":"-8.640"},-8.708,0]
[13769,358.17803,"C21H26O5","9,10-Dihydrokadsurenone",null,4.590404606561935,null,null,"KEGG",null,null,"C11053",{"$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"},{"$nulls":9},{"v":3.54,"d":"3.540"},{"v":3.54,"d":"3.540"},3.539,0]
[13811,358.27192,"C20H38O5","[FA dimethoxy,hydroxy(18:0)] 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid",null,4.080506500782731,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01080003",{"$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,12.894315467611344,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"},{"$nulls":4},{"v":-8.84,"d":"-8.840"},{"v":-7.15,"d":"-7.150"},-6.434,0,"AGGR"]
[13902,360.11688,"C14H20N2O9","Acalyphin",null,8.993491485016078,null,null,"KEGG",null,null,"C08324",{"$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"},{"$nulls":3},{"v":-3.76,"d":"-3.760"},{"v":-3.76,"d":"-3.760"},-3.763,0]
[13943,360.1645,"C14H24N4O7","Ala-Pro-Ser-Ser",null,10.555570425355304,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$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,4.050181384288032,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,{"$nulls":7},{"v":6.2,"d":"6.200"},{"v":4.44,"d":"4.440"},3.441,0]
[13994,360.33922,"C25H44O","[PR trimethyl,methyl,methyl(5:0/15:0)] 2,6,14-trimethyl-6,7-epoxy-10-methylene-9-(3-methylpent-4-enyl)-pentadec-2-ene",null,3.619252904949453,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0105010001",{"$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,{"$nulls":13},8.269,8.269,8.269,0]
[14045,362.11542,"C22H18O5","[Fv] Chamanetin",null,4.906276557141787,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140147",{"$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,{"$nulls":4},4.919,4.478,2.259,0]
[14101,362.20932,"C21H30O5","[ST trihydroxy(2:0)] 11beta,18,21-trihydroxy-pregn-4-ene-3,20-dione",null,6.117482675957207,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Steroids","map00140+C01124","C01124","LMST02030091","HMDB00319","18-HYDROXYCORTICOSTERONE","561-65-9",795,41867,"HFSXHZZDNDGLQN-ZVIOFETBSA-N","C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)C21",0.74,0.74,{"v":3.686822550468829e-12,"d":"0.00"},{"v":1.8346810949482777E-5,"d":"0.00"},3,0,0,0.008,362.21,3,5,null,-2.8,{"v":-2.8,"d":"-2.80"},{"v":-3.3,"d":"-3.30"},{"v":-4.8,"d":"-4.80"},null,null,{"v":13.8,"d":"13.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":17.8,"d":"17.80"},{"v":19,"d":"19.00"},{"$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,7.976446771524958,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,4.089177378640334,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,{"$nulls":6},{"v":3.77,"d":"3.770"},{"v":3.77,"d":"3.770"},3.766,0]
[14193,364.12303,"C12H20N4O9","Asp-Gly-Ser-Ser",null,14.016911701888253,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$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"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},null,null,{"v":-10.16,"d":"-10.160"},{"v":-11.38,"d":"-11.380"},-12.096,0,"DGSS"]
[14234,364.22497,"C21H32O5","[ST hydroxy(2:0)] 3alpha,17alpha,21-dihydroxy-5beta-pregnane-11,20-dione",null,5.995770668701417,null,"Lipids: Sterol lipids","Lipidmaps","Steroids",null,null,"LMST02030098",{"$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"},{"$nulls":4},1.499,1.499,1.499,0]
[14295,366.14672,"C22H22O5","[Fv Dimethyl,hydroxy,dimethox] 6'',6''-Dimethylpyrano[2'',3'':4',3']-2'-hydroxy-3,4-dimethoxychalcone",null,4.524544818386551,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120110",{"$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,{"$nulls":6},{"v":4.82,"d":"4.820"},4.665,3.609,0]
[14341,366.34978,"C24H46O2","10,13-Dimethyl-11-docosyne-10,13-diol",null,3.570991784297667,null,null,"KEGG",null,null,"C15398",{"$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,4.118660654725967,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,5.485808363553073,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,6.236216140525289,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,{"$nulls":6},-1.119,-1.119,-1.119,0]
[14475,369.19401,"C22H27NO4","Corydaline",null,4.791428662878638,null,null,"KEGG_Metacyc",null,null,"C15530",null,null,"CORYDALINE","518-69-4",14027,null,"VRSRXLJTYQVOHC-YEJXKQKISA-N","COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC",3.51,1.22,{"v":6.3055948836354366E-4,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},369.19,0,5,null,5.8,{"v":-4.8,"d":"-4.80"},{"v":-5.3,"d":"-5.30"},{"v":-5.7,"d":"-5.70"},{"v":-6.1,"d":"-6.10"},{"$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,6.1311512067878,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,{"$nulls":5},1.692,0.051,-0.293,0]
[14571,371.16273,"C15H25N5O4S","Ile-Cys-His",null,{"v":7.137227625834356,"d":"7.14"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$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":8.668469144716264,"d":"8.67"},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"},{"$nulls":4},-2.33,-2.41,-3.727,0]
[14672,372.26645,"C24H36O3","Cervonoyl ethanolamide",null,3.6855684394187884,null,null,"HMDB",{"$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,6.841495949739603,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"},{"$nulls":4},{"v":-4.33,"d":"-4.330"},{"v":-3.47,"d":"-3.470"},-3.886,0,"FAH"]
[14723,373.24394,"C23H35NOS","Curacin A",null,3.852347149409616,null,null,"KEGG_Metacyc",null,null,"C11689",null,null,"CPD-10376","155233-30-0",null,null,"LUEYTMPPCOCKBX-KWYHTCOPSA-N","CO[C@H](CC\\C(C)=C\\C=C\\CC\\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C",6.09,5.18,{"v":2.51182334530327e-05,"d":"0.00"},{"v":0,"d":"0.00"},12,0,0,{"v":0,"d":"0.000"},373.24,0,2,null,4.4,{"v":-4.1,"d":"-4.10"},{"$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":8.854015135916145,"d":"8.85"},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,{"$nulls":3},-6.54,-8.03,-8.829,0,"ENI"]
[14830,374.2821,"C24H38O3","3-Oxo-5beta-cholanate",null,5.01868505142574,null,null,"KEGG_Metacyc",null,null,"C03070",null,null,"3-OXO-5-BETA-CHOLANATE",null,1623,null,"KIQFUORWRVZTHT-HSYHYESFSA-N","C[C@@H](CCC(O)=O)C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",5.23,5.21,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},4,0,0,0.003,374.28,1,3,null,-7.4,{"$nulls":5},4.8,{"$nulls":7},{"v":4.44,"d":"4.440"},{"v":2.67,"d":"2.670"},1.783,0]
[14871,375.13267,"C20H25NO2S2","Tiagabine",null,5.4043680287783555,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07503",{"$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,3.674562900031214,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"},{"$nulls":6},{"v":6.2,"d":"6.200"},{"v":6.2,"d":"6.200"},6.203,0,null,"N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide"]
[14922,376.12303,"C13H20N4O9","Ala-Asp-Asp-Gly",null,15.265957799180022,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$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,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},null,null,{"v":-11.28,"d":"-11.280"},{"v":-13.91,"d":"-13.910"},-14.524,0,"ADDG"]
[14963,376.1958,"C15H28N4O7","Ala-Leu-Ser-Ser",null,8.648833365840963,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$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"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.77,"d":"-7.770"},{"v":-7.24,"d":"-7.240"},-6.605,0,"ALSS"]
[15001,376.29775,"C24H40O3","[ST Hydrox] 7beta-Hydroxy-5beta-cholan-24-oic Acid",null,5.129068452650936,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010012",{"$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,8.929161052927991,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",{"$nulls":6},"hsa","dme"]
[15097,378.18311,"C24H26O4","Albafuran A",null,4.069079280073547,null,null,"KEGG",null,null,"C08732",{"$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"},{"$nulls":5},{"v":6.18,"d":"6.180"},{"v":6.12,"d":"6.120"},5.198,0]
[15161,379.16042,"C15H21N7O5","A9145C",null,17.459977623648754,null,null,"Metacyc",{"$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,7.487795400472988,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"},{"$nulls":4},{"v":-4.13,"d":"-4.130"},{"v":-5.77,"d":"-5.770"},-6.677,0,"FVD"]
[15222,380.1999,"C21H29FO5","Fludrocortisone",null,6.068519875422426,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Steroids",null,"C07004","LMST02030103",null,null,"127-31-1",5101,2715,"AAXVEMMRQDVLJB-BULBTXNYSA-N","C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO",1.32,1.32,{"v":1.065729517660119e-12,"d":"0.00"},{"v":2.9069120269337536E-4,"d":"0.00"},2,0,0,0.008,380.2,3,5,null,-3.3,{"v":-3.4,"d":"-3.40"},{"v":-3.8,"d":"-3.80"},{"v":-5.1,"d":"-5.10"},{"v":-8.6,"d":"-8.60"},null,{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":18.2,"d":"18.20"},{"v":19.9,"d":"19.90"},{"$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,9.610530655222677,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"},{"$nulls":3},{"v":-7.86,"d":"-7.860"},{"v":-7.86,"d":"-7.860"},-7.864,0]
[15318,382.13687,"C16H31O2I","[FA (16:0)] 16-iodo-hexadecanoic acid",null,3.905077266347265,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090039",{"$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,4.3283501009823375,"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,7.169973721830892,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",null,9.921405887932199,"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"},{"$nulls":5},{"v":-4.31,"d":"-4.310"},{"v":-4.16,"d":"-4.160"},-4.268,0,null,"S-Adenosylhomocysteine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[15452,384.16068,"C19H28O6S","3b-16a-Dihydroxyandrostenonesulfate",null,5.738483105670355,null,"Lipids: Sterol lipids","HMDB",{"$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"},{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0]
[15498,384.33922,"C27H44O","[ST (2:0)] (3S,6R,9R)-9(10->6)abeo-5(10),7-cholestadien-3-ol",null,4.141763638740786,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020227",{"$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,5.489548669985477,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,4.884526845755088,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,3.523732133931395,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,7.5627583116870865,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"},{"$nulls":3},{"v":-6.29,"d":"-6.290"},{"v":-5.37,"d":"-5.370"},-5.544,0,"MTH"]
[15692,388.11582,"C20H20O8","[Fv] Agecorynin A",null,5.026058964891862,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140635",{"$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,{"$nulls":7},2.088,2.088,2.088,0]
[15748,388.22497,"C23H32O5","11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate",null,5.151378477714435,null,null,"KEGG",null,null,"C14675",{"$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"},{"$nulls":6},{"v":2.46,"d":"2.460"},{"v":2.46,"d":"2.460"},2.464,0,null,"Corticosterone 21-acetate"]
[15783,388.26136,"C24H36O4","[ST hydroxy(2:0)] 3alpha,12alpha-Dihydroxy-5beta-chola-8,14-dien-24-oic Acid",null,5.975261973220404,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010349",{"$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,8.876127958758872,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"},{"$nulls":3},{"v":-8.77,"d":"-8.770"},{"v":-8.17,"d":"-8.170"},-7.639,0,"QVGS"]
[15850,389.20228,"C14H27N7O6","Arg-Thr-Gly-Gly",null,19.448953476737028,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$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"},{"$nulls":4},{"v":-11.96,"d":"-11.960"},{"v":-11.31,"d":"-11.310"},-10.488,0,"RTGG"]
[15915,390.18311,"C25H26O4","[Fv] Fulvinervin A",null,4.408031708705325,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140207",{"$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,{"$nulls":6},6.071,6.066,5.904,0]
[15969,390.27701,"C24H38O4","[ST Hydroxy,ox] 3beta-Hydroxy-11-oxo-5beta-cholan-24-oic Acid",null,5.426917327892857,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010154",{"$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,5.455066722835378,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,{"$nulls":7},3.094,1.316,0.531,0]
[16024,391.06069,"C11H21NO10S2","4-hydroxybutylglucosinolate",null,7.2445448323016635,null,null,"Metacyc",{"$nulls":5},"CPDQT-274",{"$nulls":4},"OCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O",-3.99,-4.58,{"v":5.126379482506295E-10,"d":"0.00"},{"v":1.0004520341401737,"d":"1.00"},9,0,0,0.015,391.06,6,10,null,-0.3,{"v":-2,"d":"-2.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":-3.6,"d":"-3.60"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":16.9,"d":"16.90"},null,null,{"v":-4.58,"d":"-4.580"},{"v":-4.58,"d":"-4.580"},-4.582,0]
[16089,392.16958,"C18H24N4O6","Asn-Pro-Tyr",null,7.545612109276163,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$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"},{"$nulls":4},{"v":-4.93,"d":"-4.930"},{"v":-4.98,"d":"-4.980"},-5.121,0,"NPY"]
[16114,392.19876,"C25H28O4","[Fv] Flemiwallichin E",null,4.00424293918729,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120185",{"$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,{"$nulls":4},7.017,6.943,5.818,0]
[16148,392.29266,"C24H40O4","Ursodiol",null,5.683235875317273,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Bile acids and derivatives",null,"C07880","LMST04010033","HMDB00946","CPD-10534","128-13-2",9907,2982,"RUDATBOHQWOJDD-UZVSRGJWSA-N","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",3.71,3.68,{"v":3.5603848297060275E-10,"d":"0.00"},{"v":0.999960191368962,"d":"1.00"},4,0,0,0.008,392.29,3,4,null,-0.5,{"v":-1.4,"d":"-1.40"},{"$nulls":4},{"v":4.6,"d":"4.60"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":2.76,"d":"2.760"},{"v":0.98,"d":"0.980"},0.238,0,null,"Ursodeoxycholic acid"]
[16181,392.29266,"C24H40O4","[ST hydrox] 7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid",null,5.6327161537583095,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010052",{"$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,7.3551087687244205,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,4.406882797271117,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,8.19511016009593,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,7.516660477738226,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"},{"$nulls":3},{"v":-6.31,"d":"-6.310"},{"v":-5.31,"d":"-5.310"},-5.364,0,"IAGH"]
[16380,396.26645,"C26H36O3","Estradiol 17beta-cyclopentylpropionate",null,4.223724893432477,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14640",{"$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,4.061960399631604,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,5.7021181387528275,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,4.228527104115566,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,{"$nulls":7},{"v":6.95,"d":"6.950"},{"v":6.95,"d":"6.950"},6.951,0]
[16550,399.13901,"C15H21N5O8","Glu-Asp-His",null,{"v":12.586376829147914,"d":"12.59"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$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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[41090,1498.98792,"C85H144O17P2","CL(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,4,null,null,"HMDB",{"$nulls":4},"HMDB10273",{"$nulls":4},"NRHMXVOTFAPYDW-JMDHCCDLSA-N","CCCCCC=CCC=CCCCCCCCC(=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=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC",25.07,21.96,{"v":3.9871421862266905E-13,"d":"0.00"},{"v":2.000019753925041,"d":"2.00"},79,0,2,{"v":2E-3,"d":"0.002"},1498.99,3,9,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"},{"$nulls":5},{"v":20.36,"d":"20.360"},{"v":20.32,"d":"20.320"},20.314,0]
[41101,1501.00354,"C85H146O17P2","CL(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,4,null,null,"HMDB",{"$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]
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[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]
[41465,2075.12891,"C98H170N4O42","Ganglioside GT2 (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12051",{"$nulls":4},"SOOFOPKJHSXREC-KFDKOCHCSA-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)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.16,0.74,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},71,0,0,0.013,2075.13,26,42,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":-4.82,"d":"-4.820"},{"v":-7.32,"d":"-7.320"},-7.427,0]
[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",{"$nulls":4},"HHILOZWIFXVQCA-QQXUBARGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.47,"d":"-10.470"},{"v":-12.97,"d":"-12.970"},-13.076,0]
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[41487,2129.08789,"C96H168N4O47","Ganglioside GT1b (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11965",{"$nulls":4},"JBFWMELKDTZMHB-GZJTVDNLSA-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](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.6,-3.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"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":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-9.47,"d":"-9.470"},{"v":-12.07,"d":"-12.070"},-12.187,0]
[41488,2129.08789,"C96H168N4O47","Ganglioside GT1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11995",{"$nulls":4},"JVGHFHUVVURMAY-MHSRRGGYSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.6,-4.02,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},68,0,0,0.014,2129.09,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-9.58,"d":"-9.580"},{"v":-12.08,"d":"-12.080"},-12.187,0]
[41489,2141.07676,"C103H166N6O37P2","(enterobacterial common antigen)x2 undecaprenyl-diphosphate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2135",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",3.96,4.09,{"v":2.5178508235880155E-13,"d":"0.00"},{"v":4.0009841984386405,"d":"4.00"},57,0,2,0.009,2141.08,19,34,null,-3.9,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"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":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":19.1,"d":"19.10"},{"v":19.7,"d":"19.70"},{"v":-1.62,"d":"-1.620"},{"v":-4.55,"d":"-4.550"},-4.794,0]
[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]
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[41506,2185.15039,"C100H176N4O47","Ganglioside GT1c (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11999",{"$nulls":4},"FRMMKDABGDAVFA-RMHGRDRFSA-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](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",0.18,-2.24,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},72,0,0,0.013,2185.15,29,47,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":-7.8,"d":"-7.800"},{"v":-10.3,"d":"-10.300"},-10.409,0]
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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",{"$nulls":4},"GEPUWRLCEOWUON-UCMLJJANSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.57,-7.71,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
[41548,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11936",{"$nulls":4},"FEAPIPLPPXHHLD-GYONARKISA-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)CCCCCCCCCC=CCCCCCC",-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]
[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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[41558,2474.23023,"C111H191N5O55","Ganglioside GQ1c (d18:1/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11954",{"$nulls":4},"DHVDGKFMTMROIY-WJCNVEPPSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.43,-5.57,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},78,0,0,0.014,2474.23,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.99,"d":"-12.990"},{"v":-16.4,"d":"-16.400"},-16.545,0]
[41559,2476.24585,"C111H193N5O55","Ganglioside GQ1c (d18:0/22:0)",{"$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]
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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"]
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[41566,2502.26148,"C113H195N5O55","Ganglioside GQ1c (d18:1/24:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11957",{"$nulls":4},"YWYYKNFHNZAISF-FUWJUTIGSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-1.54,-4.68,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},80,0,0,0.014,2502.26,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.1,"d":"-12.100"},{"v":-15.51,"d":"-15.510"},-15.656,0]
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[41568,2516.2771,"C114H197N5O55","Ganglioside GQ1c (d18:1/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11959",{"$nulls":4},"IIPPHUMDVWEWJA-DRYWNAFGSA-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)C=CCCCCCCCCCCCCC",-1.1,-4.24,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},81,0,0,0.014,2516.28,34,55,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":-11.66,"d":"-11.660"},{"v":-15.07,"d":"-15.070"},-15.212,0]
[41569,2518.29297,"C114H199N5O55","Ganglioside GQ1c (d18:0/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11944",{"$nulls":4},"LVJYFZMFHUACMV-ZKFMYSRJSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.89,-4.03,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},82,0,0,0.014,2518.29,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.45,"d":"-11.450"},{"v":-14.86,"d":"-14.860"},-15.006,0]
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[41572,2530.29297,"C115H199N5O55","Ganglioside GQ1c (d18:1/26:0)",{"$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",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-14.01,-11.06,{"v":0.060159456289213736,"d":"0.06"},{"v":4.00014851260324,"d":"4.00"},99,0,2,0.011,3049.61,33,46,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-14.52,"d":"-14.520"},{"v":-14.28,"d":"-14.280"},-13.971,0]
[41600,3057.56097,"C137H251N2O65P3","glucosyl-heptosyl3-KDO2-lipid A-phosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-934",{"$nulls":3},"KCQQTPCASKCDHZ-QGOARYOYSA-G","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.73,3.69,{"v":1.995262314968843e-14,"d":"0.00"},{"v":7.0160112234832175,"d":"7.02"},115,0,3,0.011,3057.56,35,58,null,-4.7,{"$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":0.77,"d":"0.770"},{"v":-3.93,"d":"-3.930"},-6.475,0,{"$nulls":11},"Ecocyc"]
[41601,3133.59473,"C150H250N2O62P2","(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12125","CPD-5168",{"$nulls":3},"JECWIAQBRVYUQC-IJJLAIKNSA-N","CCC(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]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](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",-17.67,-19.84,{"v":6.772038550350408E-13,"d":"0.00"},{"v":2.004431013296805,"d":"2.00"},45,0,2,0.016,2194.73,36,59,null,-3.7,{"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":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.6,"d":"11.60"},{"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":-22.09,"d":"-22.090"},{"v":-22.42,"d":"-22.420"},-22.423,0,{"$nulls":4},"Pbcyc","PfApicyc",null,null,"Humancyc"]
[41602,3137.5273,"C137H252N2O68P4","glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$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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[41608,3355.5217,"C151H240N12O67P2","(enterobacterial common antigen)x4 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2138",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(OC7OC(CO)C(OC8OC(C(OC9OC(C)C(NC(C)=O)C(OC%10OC(CO)C(OC%11OC(C(OC%12OC(C)C(NC(C)=O)C(O)C%12O)C(O)C%11NC(C)=O)C(O)=O)C(O)C%10NC(C)=O)C9O)C(O)C8NC(C)=O)C(O)=O)C(O)C7NC(C)=O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",-7.08,-6.29,{"v":0,"d":"0.00"},{"v":5.999982575660461,"d":"6.00"},79,0,2,{"v":0.01,"d":"0.010"},3355.52,35,64,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.3,"d":"3.30"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":19.1,"d":"19.10"},{"v":19.7,"d":"19.70"},{"v":-15.51,"d":"-15.510"},{"v":-21,"d":"-21.000"},-21.465,0]
[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"]
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[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":10,"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":11,"n_rows":160,"n_cols":35,"rows_kept":160,"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$1","v":"logD (9)"},"constant",null,"Compound Name          (if not in RTcalculator)","standard RT",null,"Pathway","Group RT",null,"Map","Group RT",null,"Property",null,"limit","Group    RT"]
["Melatonin",4.39,{"v":5.826082010197903,"d":"5.83"},{"v":0.32712574264189154,"d":"33%"},{"v":1.148,"d":"1.1"},{"v":1.8360815781138914E-7,"d":"0.0"},1.2590839009549229E-10,4,0,0.009,{"v":-0.9891975026822433,"d":"-0.99"},{"v":-0.1976578043297461,"d":"-0.20"},null,"co-efficient",{"v":18.188425936358264,"d":"18.19"},{"v":0.21559464415612936,"d":"0.22"},{"v":-0.06547315586406471,"d":"-0.07"},{"v":0.6029339361540552,"d":"0.60"},{"v":-0.16762877419053152,"d":"-0.17"},{"v":-0.14272526239202812,"d":"-0.14"},{"v":0.06438761762743261,"d":"0.06"},null,"Taurocholate",4.42,null,"Glycerophosphocholines",4,null,"Lipids: Fatty Acyls",4,null,"logP",">",0,4]
["Phenylhydrazine",4.87,{"v":6.917106928541307,"d":"6.92"},{"v":0.4203504986737797,"d":"42%"},{"v":1.365,"d":"1.4"},{"v":0,"d":"0.0"},1.994864287215303E-4,1,0,0.019,{"v":-0.6503271833770171,"d":"-0.65"},{"v":0.14979484852673491,"d":"0.15"},null,"std error",{"v":3.9051954092715015,"d":"3.91"},{"v":0.07350871245086324,"d":"0.07"},{"v":0.01537661672142567,"d":"0.02"},{"v":0.0577874362616648,"d":"0.06"},{"v":0.053408084709972777,"d":"0.05"},{"v":0.01702764136898336,"d":"0.02"},{"v":0.07470729375825004,"d":"0.07"},null,"FMN",9.79,null,"Glycerophosphoethanolamines",4,null,"Lipids: Glycerolipids",4,null,"correction:",null,null,"+"]
["Nicotinate",7.66,{"v":8.07219074959947,"d":"8.07"},{"v":0.05381080281977408,"d":"5%"},{"v":-3.108,"d":"-3.1"},{"v":0.9999993690430536,"d":"1.0"},1.5848680739949e-05,1,0,0.008,{"v":0.3319979562262917,"d":"0.33"},{"v":0.4203928720521268,"d":"0.42"},null,"r-square",{"v":0.6912655784939147,"d":"0.69"},{"v":0.2643396433729161,"d":"0.26"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Glutathione disulfide",13.03,null,"Glycerophosphoserines",4,null,"Lipids: Glycerophospholipids",4,null,"pos (9)",">",0.5,0]
["Pyridoxine",7.52,{"v":7.831672985512083,"d":"7.83"},{"v":0.041445875732989794,"d":"4%"},{"v":-1.096,"d":"-1.1"},{"v":0.2847510421754078,"d":"0.3"},3.9794874631281967E-4,2,0,0.018,{"v":0.3001045924503378,"d":"0.30"},{"v":0.3697673289900768,"d":"0.37"},null,"F stat",{"v":56.722088960529675,"d":"57"},152,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Adenosine 2',5'-bisphosphate",12.76,null,"CDP-Glycerols",4,null,"Lipids: Sphingolipids",4,null,"neg (9)",">",0.5,0]
["riboflavin",7.83,{"v":7.027786392777135,"d":"7.03"},{"v":-0.10245384511147701,"d":"-10%"},{"v":-2.604,"d":"-2.6"},{"v":0.9902363039083546,"d":"1.0"},4.477410011223244e-12,5,0,0.013,{"v":0.36940605829246176,"d":"0.37"},{"v":0.17913586096818723,"d":"0.18"},null,"ss",{"v":23.780887945261078,"d":"23.8"},{"v":10.621067952895112,"d":"10.62"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$nulls":4},"Glycerophosphonocholines",4,null,"Lipids: Sterol lipids",4,null,"cation",">",0,0]
["Adenine",8.8,{"v":8.040997538536052,"d":"8.04"},{"v":-0.08625027971181233,"d":"-9%"},{"v":-0.593,"d":"-0.6"},{"v":0.047726721034203834,"d":"0.0"},1.9948646854224734E-4,0,0,0.015,{"v":0.5596157879354227,"d":"0.56"},{"v":0.41396999268986984,"d":"0.41"},null,"# stds =",{"$f":"COUNTIF($B:$B,\">0\")","v":159},{"$nulls":3},"Accuracy windows",{"$nulls":6},"Glycerophosphonoethanolamines",4,null,"Lipids: Prenols",4]
["Creatinine",9.01,{"v":9.408836756990215,"d":"9.41"},{"v":0.04426601076472981,"d":"4%"},{"v":-4.22,"d":"-4.2"},{"v":0.9996020512556951,"d":"1.0"},1.2589437795261182E-6,0,0,0.009,{"v":0.5964297610581389,"d":"0.60"},{"v":0.662822750878611,"d":"0.66"},null,"Column:","pHILIC_Scotmet",{"$nulls":3},"within","<20%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.2\")-COUNTIF($D:$D,\">0.2\"))/$O$7","v":{"v":0.8301886792452831,"d":"83%"}},{"$nulls":4},"Sphingoid bases",4,null,"Lipids: Saccharolipids",4]
["L-Phenylalanine",9.2,{"v":8.777894273329013,"d":"8.78"},{"v":-0.04588105724684638,"d":"-5%"},{"v":-1.442,"d":"-1.4"},{"v":0.999999683772334,"d":"1.0"},0.7152527510491987,3,0,0.012,{"v":0.6286086594223739,"d":"0.63"},{"v":0.5556605249942768,"d":"0.56"},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$7","v":{"v":0.9308176100628931,"d":"93%"}},{"$nulls":4},"Phosphonosphingolipids",4,null,"Lipids: Polyketides",4]
["L-Leucine",9.65,{"v":9.592675870540418,"d":"9.59"},{"v":-5.940324296329751E-3,"d":"-1%"},{"v":-1.827,"d":"-1.8"},{"v":0.9999993690430536,"d":"1.0"},0.7597469266479578,3,0,0.015,{"v":0.7009293210020002,"d":"0.70"},{"v":0.6920021300116552,"d":"0.69"},null,"MW range:",70,"to",400,null,"within","<40%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.4\")-COUNTIF($D:$D,\">0.4\"))/$O$7","v":{"v":0.9811320754716981,"d":"98%"}},{"$nulls":4},"Basic glycosphingolipids",4]
["Inosine",9.89,{"v":8.511442178335882,"d":"8.51"},{"v":-0.13938906184672586,"d":"-14%"},{"v":-2.76,"d":"-2.8"},{"v":0.5576419355462333,"d":"0.6"},3.185531846895122E-10,2,0,0.015,{"v":0.7374630643344563,"d":"0.74"},{"v":0.5067125852458908,"d":"0.51"},null,"pH=",9,{"$nulls":3},"within","<50%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.5\")-COUNTIF($D:$D,\">0.5\"))/$O$7","v":{"v":0.9874213836477987,"d":"99%"}},{"$nulls":4},"Amphoteric glycosphingolipids",4]
["2-Phenylglycine",10.14,{"v":8.730916618186878,"d":"8.73"},{"v":-0.13896285816697457,"d":"-14%"},{"v":-1.948,"d":"-1.9"},{"v":0.9999998415107059,"d":"1.0"},0.44268836623770746,2,0,0.013,{"v":0.7741509647130324,"d":"0.77"},{"v":0.5472027457337749,"d":"0.55"},{"$nulls":13},"Acylaminosugars",4]
["Selenomethionine",10.14,{"v":9.558171797391685,"d":"9.56"},{"v":-0.0573795071605834,"d":"-6%"},{"v":-2.885,"d":"-2.9"},{"v":0.9999999601892845,"d":"1.0"},0.7597469266479578,4,0,0.01,{"v":0.7741509647130324,"d":"0.77"},{"v":0.686590072983447,"d":"0.69"},{"$nulls":13},"Acylaminosugar glycans",4]
["L-Methionine",10.2,{"v":9.496142306820621,"d":"9.50"},{"v":-0.06900565619405667,"d":"-7%"},{"v":-2.434,"d":"-2.4"},{"v":0.999999683772334,"d":"1.0"},0.7597469266479578,4,0,0.013,{"v":0.7827593392496323,"d":"0.78"},{"v":0.6767863037891516,"d":"0.68"},{"$nulls":13},"Amino fatty acids",4]
["Imidazole-4-acetate",10.44,{"v":9.046324570285357,"d":"9.05"},{"v":-0.13349381510676653,"d":"-13%"},{"v":-3.798,"d":"-3.8"},{"v":1.0000949781537825,"d":"1.0"},0.006270012341433839,2,0,0.016,{"v":0.816470396591944,"d":"0.82"},{"v":0.6026623754046886,"d":"0.60"},{"$nulls":13},"Nitro fatty acids",4]
["L-Tryptophan",10.4,{"v":9.018847566262979,"d":"9.02"},{"v":-0.13280311862855976,"d":"-13%"},{"v":-1.356,"d":"-1.4"},{"v":0.9999997468680645,"d":"1.0"},0.7152527510491987,3,0,0.015,{"v":0.8109302162163288,"d":"0.81"},{"v":0.5979514196609771,"d":"0.60"},{"$nulls":13},"Fatty acyl carnitines",4]
["N-Acetyl-D-glucosamine",10.4,{"v":10.401519656538879,"d":"10.40"},{"v":1.4612082104600215E-4,"d":"0%"},{"v":-3.221,"d":"-3.2"},{"v":2.0993731222348237E-3,"d":"0.0"},1.6011983136460687E-10,2,0,0.023,{"v":0.8109302162163288,"d":"0.81"},{"v":0.8111412573537587,"d":"0.81"},{"$nulls":13},"Ceramide phosphocholines (sphingomyelins)",4]
["Cytidine",10.54,{"v":9.170960169153531,"d":"9.17"},{"v":-0.1298899270252816,"d":"-13%"},{"v":-2.798,"d":"-2.8"},{"v":2.6529954957265836E-4,"d":"0.0"},6.3109345828196283E-9,2,0,0.016,{"v":0.8301880328207433,"d":"0.83"},{"v":0.6237569370207187,"d":"0.62"},{"$nulls":13},"Ceramide phosphoethanolamines",4]
["Guanine",11.12,{"v":8.266599318085726,"d":"8.27"},{"v":-0.25660078074768644,"d":"-26%"},{"v":-0.878,"d":"-0.9"},{"v":0.5604639429455527,"d":"0.6"},6.312748271905502E-9,0,0,0.02,{"v":0.9062403960206534,"d":"0.91"},{"v":0.4595190368070138,"d":"0.46"},{"$nulls":13},"Ceramide phosphoinositols",4]
["L-Valine",10.86,{"v":10.822115279842931,"d":"10.82"},{"v":-3.4884641028607947E-3,"d":"-0%"},{"v":-2.179,"d":"-2.2"},{"v":0.9999994988130175,"d":"1.0"},0.7992399910868981,2,0,0.017,{"v":0.872861173946819,"d":"0.87"},{"v":0.8679031171502065,"d":"0.87"},{"$nulls":13},"Basic peptide",16]
["L-Proline",11.01,{"v":13.074189333776625,"d":"13.07"},{"v":0.18748313658279972,"d":"19%"},{"v":-2.707,"d":"-2.7"},{"v":0.9999999205671828,"d":"1.0"},0.995013121263312,1,0,0.017,{"v":0.8922541540459137,"d":"0.89"},{"v":1.1267734048295939,"d":"1.13"},{"$nulls":13},"Hydrophobic peptide",10]
["sn-glycero-3-Phosphocholine",11.69,{"v":9.946303433629957,"d":"9.95"},{"v":-0.14916138292301476,"d":"-15%"},{"v":-4.039,"d":"-4.0"},{"v":2.0000252899891366,"d":"2.0"},1.0000000000013982,8,1,0.008,{"v":0.9757381905175748,"d":"0.98"},{"v":0.7458439056072689,"d":"0.75"},{"$nulls":13},"Acidic peptide",16]
["L-Threonine",12.11,{"v":12.577788184357608,"d":"12.58"},{"v":0.038628256346623355,"d":"4%"},{"v":-3.876,"d":"-3.9"},{"v":1.000000841509706,"d":"1.0"},0.5000000000012589,2,0,0.025,{"v":1.024023431677037,"d":"1.02"},{"v":1.0751931241657755,"d":"1.08"},{"$nulls":13},"Polar peptide",14]
["trans-4-Hydroxy-L-proline",12.01,{"v":16.034477149969867,"d":"16.03"},{"v":0.33509385095502636,"d":"34%"},{"v":-3.862,"d":"-3.9"},{"v":1.0000012191131114,"d":"1.0"},0.9754966324509229,1,0,0.023,{"v":1.012736630142407,"d":"1.01"},{"v":1.3889842674173134,"d":"1.39"},{"$nulls":13},"Nonpolar peptide",13]
["N2-Acetyl-L-lysine",12.11,{"v":11.267624412352781,"d":"11.27"},{"v":-0.06956032928548461,"d":"-7%"},{"v":-3.942,"d":"-3.9"},{"v":0.9999921826732733,"d":"1.0"},0.9406490569603281,6,0,0.016,{"v":1.024023431677037,"d":"1.02"},{"v":0.9247082564452073,"d":"0.92"}]
["D-Glucosamine",12.52,{"v":12.202419686009145,"d":"12.20"},{"v":-0.02536583977562733,"d":"-3%"},{"v":-3.111,"d":"-3.1"},{"v":0.00209754994277266,"d":"0.0"},0.13680688860484033,1,0,0.028,{"v":1.069011818891819,"d":"1.07"},{"v":1.0343425853967942,"d":"1.03"}]
["L-Glutamine",12.34,{"v":12.176562844454152,"d":"12.18"},{"v":-0.013244502070165986,"d":"-1%"},{"v":-4.295,"d":"-4.3"},{"v":0.9999999372032051,"d":"1.0"},0.6661394246831225,4,0,0.021,{"v":1.0495095756603778,"d":"1.05"},{"v":1.031466242496069,"d":"1.03"}]
["Taurine",12.74,{"v":10.959637796480585,"d":"10.96"},{"v":-0.13974585584924765,"d":"-14%"},{"v":-2.994,"d":"-3.0"},{"v":0.9999999999683772,"d":"1.0"},0.6661394245831225,2,0,0.016,{"v":1.0923426756545143,"d":"1.09"},{"v":0.8857848475888366,"d":"0.89"}]
["L-Aspartate",12.28,{"v":16.73549590467042,"d":"16.74"},{"v":0.36282539940312863,"d":"36%"},{"v":-7.071,"d":"-7.1"},{"v":1.9998740731870366,"d":"2.0"},0.7992399910868981,3,0,0.023,{"v":1.0429233828075208,"d":"1.04"},{"v":1.4421647512794968,"d":"1.44"}]
["L-Asparagine",12.52,{"v":11.490150035610679,"d":"11.49"},{"v":-0.08225638693205438,"d":"-8%"},{"v":-4.99,"d":"-5.0"},{"v":0.9999999794328271,"d":"1.0"},0.20076000891561377,3,0,0.023,{"v":1.069011818891819,"d":"1.07"},{"v":0.9519172575626317,"d":"0.95"}]
["beta-Alanine",12.52,{"v":13.978406620735422,"d":"13.98"},{"v":0.1164861518159283,"d":"12%"},{"v":-3.323,"d":"-3.3"},{"v":0.9999874109043694,"d":"1.0"},0.9522732789657962,2,0,0.022,{"v":1.069011818891819,"d":"1.07"},{"v":1.214393935913208,"d":"1.21"}]
["Glycine",12.79,{"v":14.079242652858957,"d":"14.08"},{"v":0.10080083290531336,"d":"10%"},{"v":-3.725,"d":"-3.7"},{"v":0.9999998004738083,"d":"1.0"},0.6131368201531426,1,0,0.027,{"v":1.0975700790896659,"d":"1.10"},{"v":1.2237058200870607,"d":"1.22"}]
["L-Serine",12.91,{"v":13.587739366856567,"d":"13.59"},{"v":0.052497239880446724,"d":"5%"},{"v":-4.325,"d":"-4.3"},{"v":1.0000005309569564,"d":"1.0"},0.4426883662389664,2,0,0.029,{"v":1.1100054724975528,"d":"1.11"},{"v":1.1774753938510871,"d":"1.18"}]
["Ethanolamine phosphate",12.56,{"v":9.639022869662702,"d":"9.64"},{"v":-0.2325618734344983,"d":"-23%"},{"v":-3.732,"d":"-3.7"},{"v":1.9968476591939641,"d":"2.0"},0.059350943102767575,3,1,0.021,{"v":1.0732944806838198,"d":"1.07"},{"v":0.6992259904854311,"d":"0.70"}]
["L-Citrulline",12.79,{"v":11.59323842224319,"d":"11.59"},{"v":-0.09357009990279984,"d":"-9%"},{"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":0.964275622164638,"d":"0.96"}]
["meso-2,6-Diaminoheptanedioate",13.84,{"v":17.09585804987563,"d":"17.10"},{"v":0.23524985909506002,"d":"24%"},{"v":-6.026,"d":"-6.0"},{"v":1.9999995387972576,"d":"2.0"},1.4763299315499328,6,0,0.021,{"v":1.2014696741078175,"d":"1.20"},{"v":1.4684400039021646,"d":"1.47"}]
["L-Lysine",18.19,{"v":18.20258421247694,"d":"18.20"},{"v":6.9182036706639638E-4,"d":"0%"},{"v":-4.122,"d":"-4.1"},{"v":0.9999994988130175,"d":"1.0"},1.667526030014995,5,0,0.021,{"v":1.5442325023088255,"d":"1.54"},{"v":1.5450716572896868,"d":"1.55"}]
["L-Arginine",19.67,{"v":17.500037381475547,"d":"17.50"},{"v":-0.110318384266622,"d":"-11%"},{"v":-4.002,"d":"-4.0"},{"v":0.99999974881142,"d":"1.0"},1.5560542912517317,5,0,0.023,{"v":1.6383897343838683,"d":"1.64"},{"v":1.497111341545963,"d":"1.50"}]
["Phenolsulfonphthalein",5.85,{"v":4.965273285182487,"d":"4.97"},{"v":-0.15123533586624144,"d":"-15%"},{"v":3.851,"d":"3.9"},{"v":0.5236700684500671,"d":"0.5"},1.999999999999998e-15,2,0,0.006,{"v":-0.18859116980755028,"d":"-0.19"},{"v":-0.5948452956088028,"d":"-0.59"}]
["Thymidine",6.58,{"v":7.530764463646037,"d":"7.53"},{"v":0.14449307958146454,"d":"14%"},{"v":-1.164,"d":"-1.2"},{"v":0.0909232648954021,"d":"0.1"},1.7040530789268115E-12,2,0,0.012,{"v":0.054724899689246466,"d":"0.05"},{"v":0.30259326712113327,"d":"0.30"}]
["MOPS",7.25,{"v":7.123513923446918,"d":"7.12"},{"v":-0.017446355386631997,"d":"-2%"},{"v":-3.316,"d":"-3.3"},{"v":0.9999999999,"d":"1.0"},0.007880683850330295,4,0,0.005,{"v":0.23556607131276674,"d":"0.24"},{"v":0.20383685150462705,"d":"0.20"}]
["Pyruvate",8.28,{"v":8.612029570833581,"d":"8.61"},{"v":0.040100189714200686,"d":"4%"},{"v":-3.462,"d":"-3.5"},{"v":0.9999992056723962,"d":"1.0"},2.5118864315095717E-19,1,0,0.011,{"v":0.4621604517847095,"d":"0.46"},{"v":0.5254733644261412,"d":"0.53"}]
["Deoxyuridine",7.8,{"v":7.8291577414036135,"d":"7.83"},{"v":0.003738171974822271,"d":"0%"},{"v":-1.592,"d":"-1.6"},{"v":0.1663517048028733,"d":"0.2"},1.6850571395470558E-12,2,0,0.013,{"v":0.3629054936893683,"d":"0.36"},{"v":0.3692241284404746,"d":"0.37"}]
["4-Coumarate",8.15,{"v":7.109580570841033,"d":"7.11"},{"v":-0.12765882566367692,"d":"-13%"},{"v":-1.797,"d":"-1.8"},{"v":1.240243073452041,"d":"1.2"},9.99999999999999e-16,2,0,0.012,{"v":0.43623676677491807,"d":"0.44"},{"v":0.2002792875530145,"d":"0.20"}]
["pyrazinoate",8.68,{"v":8.689585549993005,"d":"8.69"},{"v":1.1043260360605203E-3,"d":"0%"},{"v":-3.944,"d":"-3.9"},{"v":0.9999974881198781,"d":"1.0"},1.000251188543151E-10,1,0,0.008,{"v":0.5379542911542431,"d":"0.54"},{"v":0.5397019510615557,"d":"0.54"}]
["(R)-3-Hydroxybutanoate",8.94,{"v":9.424320966676708,"d":"9.42"},{"v":0.05417460477368107,"d":"5%"},{"v":-3.881,"d":"-3.9"},{"v":0.9999750812928181,"d":"1.0"},2.5118864315032726E-12,2,0,0.019,{"v":0.584308400525794,"d":"0.58"},{"v":0.6653135449368937,"d":"0.67"}]
["3',5'-Cyclic AMP",8.92,{"v":9.893460533005264,"d":"9.89"},{"v":0.10913234674946908,"d":"11%"},{"v":-3.695,"d":"-3.7"},{"v":1.0002510627837589,"d":"1.0"},1.2650765132516707E-4,1,1,0.009,{"v":0.5808179955860256,"d":"0.58"},{"v":0.7379802001042147,"d":"0.74"}]
["Uridine",9.21,{"v":8.759421275048988,"d":"8.76"},{"v":-0.04892277143876364,"d":"-5%"},{"v":-2.493,"d":"-2.5"},{"v":0.16660024117050515,"d":"0.2"},1.412115345810194e-12,2,0,0.016,{"v":0.6302739387414353,"d":"0.63"},{"v":0.5523432058179543,"d":"0.55"}]
["D-glucose",12.53,{"v":11.279787600297437,"d":"11.28"},{"v":-0.09977752591401134,"d":"-10%"},{"v":-2.935,"d":"-2.9"},{"v":0.00521543999404706,"d":"0.0"},1.6164181328814924E-12,1,0,0.028,{"v":1.0700842050535715,"d":"1.07"},{"v":0.92621477528991,"d":"0.93"}]
["Orotate",9.75,{"v":10.601149097644903,"d":"10.60"},{"v":0.0872973433481952,"d":"9%"},{"v":-4.831,"d":"-4.8"},{"v":1.1663620180929894,"d":"1.2"},9.99999999999999e-16,1,0,0.019,{"v":0.7163142398414797,"d":"0.72"},{"v":0.8384844618147411,"d":"0.84"}]
["L-Rhamnose",10.11,{"v":10.107812418457858,"d":"10.11"},{"v":-2.1637799625536246E-4,"d":"-0%"},{"v":-1.888,"d":"-1.9"},{"v":0.005207576314286856,"d":"0.0"},6.562288499378406e-13,0,0,0.024,{"v":0.7698188279738976,"d":"0.77"},{"v":0.7695021958625082,"d":"0.77"}]
["Xanthine",10.53,{"v":8.020095575695025,"d":"8.02"},{"v":-0.23835749518565755,"d":"-24%"},{"v":-0.46,"d":"-0.5"},{"v":0.5021024010941026,"d":"0.5"},1.9952623149649015E-12,0,0,0.02,{"v":0.8288247060928791,"d":"0.83"},{"v":0.4096429470426069,"d":"0.41"}]
["3,4-Dihydroxyphenylacetate",11.79,{"v":8.080695009513288,"d":"8.08"},{"v":-0.3146145030098992,"d":"-31%"},{"v":-2.697,"d":"-2.7"},{"v":1.3340560807897424,"d":"1.3"},1.0023744672545423E-15,2,0,0.018,{"v":0.987447926190483,"d":"0.99"},{"v":0.4221368199008433,"d":"0.42"}]
["Phthalate",12,{"v":9.00621407630849,"d":"9.01"},{"v":-0.24948216030762582,"d":"-25%"},{"v":-5.46,"d":"-5.5"},{"v":1.9996830778747665,"d":"2.0"},0,2,0,0.012,{"v":1.0116009116784799,"d":"1.01"},{"v":0.5957779266823796,"d":"0.60"}]
["D-Gluconic acid",11.89,{"v":13.038250868761812,"d":"13.04"},{"v":0.09657282327685549,"d":"10%"},{"v":-6.936,"d":"-6.9"},{"v":1.0002956525691282,"d":"1.0"},1.8170613640262061E-12,5,0,0.031,{"v":0.9990221294716198,"d":"1.00"},{"v":1.1231271282181372,"d":"1.12"}]
["UMP",11.6,{"v":11.541682409008263,"d":"11.54"},{"v":-0.005027378533770359,"d":"-1%"},{"v":-7.217,"d":"-7.2"},{"v":2.1646052945794154,"d":"2.2"},4.1211534581119404E-13,4,1,0.015,{"v":0.9650808960435869,"d":"0.97"},{"v":0.9581141139195107,"d":"0.96"}]
["L-Glutamate",12.06,{"v":14.698076461034596,"d":"14.70"},{"v":0.21874597521016542,"d":"22%"},{"v":-6.936,"d":"-6.9"},{"v":1.9999799683421324,"d":"2.0"},0.7597469266479578,4,0,0.02,{"v":1.0183959548113086,"d":"1.02"},{"v":1.2790289473154361,"d":"1.28"}]
["Methylmalonate",12.33,{"v":10.065505059011375,"d":"10.07"},{"v":-0.1836573350355738,"d":"-18%"},{"v":-5.995,"d":"-6.0"},{"v":1.9980083946016056,"d":"2.0"},0,2,0,0.017,{"v":1.048414884801196,"d":"1.05"},{"v":0.7633587968481435,"d":"0.76"}]
["CMP",12.23,{"v":12.157901735124062,"d":"12.16"},{"v":-0.005895197455105357,"d":"-1%"},{"v":-7.521,"d":"-7.5"},{"v":1.9982698163399113,"d":"2.0"},3.98143286751444e-09,4,1,0.015,{"v":1.0374015576232134,"d":"1.04"},{"v":1.0293852084086637,"d":"1.03"}]
["(R)-2-Hydroxyglutarate",12.44,{"v":11.50126293059003,"d":"11.50"},{"v":-0.07546117921302002,"d":"-8%"},{"v":-7.863,"d":"-7.9"},{"v":1.9999871679081436,"d":"2.0"},1.5848931924608597E-13,4,0,0.02,{"v":1.0603910758479116,"d":"1.06"},{"v":0.9532568537337169,"d":"0.95"}]
["L-Cysteate",12.95,{"v":12.820160251658812,"d":"12.82"},{"v":-0.010026235393141842,"d":"-1%"},{"v":-7.058,"d":"-7.1"},{"v":1.9999999841311158,"d":"2.0"},0.38686317984685736,3,0,0.018,{"v":1.1141164752040749,"d":"1.11"},{"v":1.10071011290978,"d":"1.10"}]
["D-ribose 5-phosphate",12.53,{"v":13.317075769047733,"d":"13.32"},{"v":0.06281530479231713,"d":"6%"},{"v":-7.029,"d":"-7.0"},{"v":2.0035353661484145,"d":"2.0"},4.0504020678694546E-13,3,1,0.022,{"v":1.0700842050535715,"d":"1.07"},{"v":1.151073856670223,"d":"1.15"}]
["Malonate",12.86,{"v":11.195381483715842,"d":"11.20"},{"v":-0.12944156425226733,"d":"-13%"},{"v":-6.809,"d":"-6.8"},{"v":1.9992060510332508,"d":"2.0"},0,2,0,0.019,{"v":1.1048428384187456,"d":"1.10"},{"v":0.9157132506284328,"d":"0.92"}]
["D-Galacturonate",13.14,{"v":13.611789127679303,"d":"13.61"},{"v":0.03590480423738987,"d":"4%"},{"v":-6.141,"d":"-6.1"},{"v":1.0052059914336062,"d":"1.0"},6.045664382837939E-13,1,0,0.026,{"v":1.1334162108628019,"d":"1.13"},{"v":1.1797879243054985,"d":"1.18"}]
["Fumarate",13.07,{"v":11.193359041624223,"d":"11.19"},{"v":-0.14358385297442824,"d":"-14%"},{"v":-7.063,"d":"-7.1"},{"v":1.9999717194989661,"d":"2.0"},0,2,0,0.017,{"v":1.1263490436397094,"d":"1.13"},{"v":0.9154602673369472,"d":"0.92"}]
["D-glucose 6-phosphate",13.07,{"v":14.471913347652887,"d":"14.47"},{"v":0.1072619240744366,"d":"11%"},{"v":-7.659,"d":"-7.7"},{"v":2.0036303411928764,"d":"2.0"},6.562288499378406e-13,3,1,0.023,{"v":1.1263490436397094,"d":"1.13"},{"v":1.2591632773634287,"d":"1.26"}]
["D-Galactarate",13.55,{"v":15.879556895513797,"d":"15.88"},{"v":0.17192301811909938,"d":"17%"},{"v":-10.143,"d":"-10.1"},{"v":2.000302961584457,"d":"2.0"},4.992899097191461e-13,5,0,0.029,{"v":1.1738357099056973,"d":"1.17"},{"v":1.3768401934440488,"d":"1.38"}]
["Phosphoenolpyruvate",13.55,{"v":13.477308860554587,"d":"13.48"},{"v":-5.3646597376689415E-3,"d":"-1%"},{"v":-8.818,"d":"-8.8"},{"v":2.998997011635569,"d":"3.0"},0,3,1,0.018,{"v":1.1738357099056973,"d":"1.17"},{"v":1.1667876319571828,"d":"1.17"}]
["cis-Aconitate",13.94,{"v":13.705898446356146,"d":"13.71"},{"v":-0.01679351173915734,"d":"-2%"},{"v":-11.07,"d":"-11.1"},{"v":2.999967313309165,"d":"3.0"},0,4,0,0.017,{"v":1.2108242792750377,"d":"1.21"},{"v":1.1887860464273379,"d":"1.19"}]
["D-Erythrose",10.39,{"v":10.023150917063425,"d":"10.02"},{"v":-0.035307900186388366,"d":"-4%"},{"v":-1.674,"d":"-1.7"},{"v":5.069467518748292E-3,"d":"0.0"},4.567026184409921e-13,0,0,0.025,{"v":0.8095403619272745,"d":"0.81"},{"v":0.7571705666549532,"d":"0.76"}]
["Maltose",12.86,{"v":11.00422584445063,"d":"11.00"},{"v":-0.14430592189341906,"d":"-14%"},{"v":-4.706,"d":"-4.7"},{"v":0.005842215444476892,"d":"0.0"},2.650241106142592E-12,4,0,0.023,{"v":1.1048428384187456,"d":"1.10"},{"v":0.8915145521123815,"d":"0.89"}]
["2-oxobutanoate",6.78,{"v":7.703758705466856,"d":"7.70"},{"v":0.13624759667652742,"d":"14%"},{"v":-2.761,"d":"-2.8"},{"v":0.9999984151093194,"d":"1.0"},1.995262314968883E-19,2,0,0.01,{"v":0.11221199060692799,"d":"0.11"},{"v":0.341761506210026,"d":"0.34"}]
["2-Methylcitrate",13.55,{"v":13.316718184741756,"d":"13.32"},{"v":-0.01721637012975976,"d":"-2%"},{"v":-11.009,"d":"-11.0"},{"v":2.9996391477831126,"d":"3.0"},5.011872336272463e-14,5,0,0.019,{"v":1.1738357099056973,"d":"1.17"},{"v":1.1510385114149702,"d":"1.15"}]
["3-Hydroxyphenylacetate",8.87,{"v":7.4978687656546565,"d":"7.50"},{"v":-0.15469348752484136,"d":"-15%"},{"v":-2.333,"d":"-2.3"},{"v":1.240243073452041,"d":"1.2"},9.99999999999999e-16,2,0,0.013,{"v":0.5720383079339796,"d":"0.57"},{"v":0.29496845413149986,"d":"0.29"}]
["Thiopurine S-methylether",6.02,{"v":5.929753007102275,"d":"5.93"},{"v":-0.01499119483350906,"d":"-1%"},{"v":1.106,"d":"1.1"},{"v":0,"d":"0.0"},2.5128864308786244E-10,1,0,0,{"v":-0.12641392485565892,"d":"-0.13"},{"v":-0.15893967829070477,"d":"-0.16"}]
["5'-Methylthioadenosine",6.19,{"v":6.86909278175352,"d":"6.87"},{"v":0.10970804228651364,"d":"11%"},{"v":-0.609,"d":"-0.6"},{"v":3.2612801385838359E-4,"d":"0.0"},1.2637788156036068E-4,3,0,0.01,{"v":-0.06787742240308574,"d":"-0.07"},{"v":0.13679362326994599,"d":"0.14"}]
["Nicotinamide",6.59,{"v":7.111035448789601,"d":"7.11"},{"v":0.07906455975562995,"d":"8%"},{"v":-0.394,"d":"-0.4"},{"v":3.9809132225250454E-5,"d":"0.0"},3.981057115591552E-6,1,0,0.008,{"v":0.057679111586677774,"d":"0.06"},{"v":0.20065134979509336,"d":"0.20"}]
["4-(beta-Acetylaminoethyl)imidazole",6.86,{"v":6.8819664741753686,"d":"6.88"},{"v":3.2021099381003256E-3,"d":"0%"},{"v":-1.016,"d":"-1.0"},{"v":1.2589238269029688E-6,"d":"0.0"},6.31056996491987e-07,3,0,0.007,{"v":0.13431233760759406,"d":"0.13"},{"v":0.14029616763386782,"d":"0.14"}]
["Pyridoxal",7.73,{"v":6.784614360838816,"d":"6.78"},{"v":-0.12230085888243004,"d":"-12%"},-0.8,{"v":0.909092904349243,"d":"0.9"},1.2589096632202546E-5,2,0,0.012,{"v":0.34757112968926174,"d":"0.35"},{"v":0.11350008826143625,"d":"0.11"}]
["6-Methylaminopurine",7.38,{"v":7.3813018838506474,"d":"7.38"},{"v":1.7640702583300219E-4,"d":"0%"},{"v":-0.294,"d":"-0.3"},{"v":0.059350943102767686,"d":"0.1"},1.5846423599501377E-4,1,0,0.013,{"v":0.267160436730984,"d":"0.27"},{"v":0.2674718437054608,"d":"0.27"}]
["Deoxyadenosine",7.61,{"v":7.613950921401315,"d":"7.61"},{"v":0.000519174954180673,"d":"0%"},{"v":-1.19,"d":"-1.2"},{"v":1.4174302538962229E-5,"d":"0.0"},1.2650765282983377E-4,2,0,0.012,{"v":0.3207238796530738,"d":"0.32"},{"v":0.3216193791182305,"d":"0.32"}]
["Pantothenate",8.38,{"v":8.603671691820818,"d":"8.60"},{"v":0.026691132675515157,"d":"3%"},{"v":-4.853,"d":"-4.9"},{"v":1.0001754940868732,"d":"1.0"},1.7449674048971462E-12,6,0,0.018,{"v":0.4816542464657109,"d":"0.48"},{"v":0.5239278556378658,"d":"0.52"}]
["Picolinic acid",8.65,{"v":7.810550316654097,"d":"7.81"},{"v":-0.09704620616715648,"d":"-10%"},{"v":-2.72,"d":"-2.7"},{"v":0.9999999900000001,"d":"1.0"},3.1612779762961771E-4,1,0,0.008,{"v":0.5324647988694718,"d":"0.53"},{"v":0.3651964146236593,"d":"0.37"}]
["thymine",7.06,{"v":8.02848373851234,"d":"8.03"},{"v":0.13717899978928344,"d":"14%"},{"v":-0.499,"d":"-0.5"},{"v":0.09091909080909191,"d":"0.1"},9.9999999999999e-15,0,0,0.016,{"v":0.18751637367105847,"d":"0.19"},{"v":0.41138168279994725,"d":"0.41"}]
["Adenosine",8.38,{"v":8.500906574856511,"d":"8.50"},{"v":0.01442799222631391,"d":"1%"},{"v":-2.091,"d":"-2.1"},{"v":3.3030210016857996E-4,"d":"0.0"},1.2637788255036067E-4,2,0,0.015,{"v":0.4816542464657109,"d":"0.48"},{"v":0.504727047984413,"d":"0.50"}]
["Hypoxanthine",9.42,{"v":7.467076732670465,"d":"7.47"},{"v":-0.20731669504559816,"d":"-21%"},{"v":-0.436,"d":"-0.4"},{"v":0.6661406835069493,"d":"0.7"},5.0120285132728382E-7,0,0,0.015,{"v":0.6646190969454071,"d":"0.66"},{"v":0.28777817705322606,"d":"0.29"}]
["5-Oxoproline",9.57,{"v":9.866592135823236,"d":"9.87"},{"v":0.03099186372238618,"d":"3%"},{"v":-4.413,"d":"-4.4"},{"v":1.0000039621633954,"d":"1.0"},1.584893192435992e-11,1,0,0.015,{"v":0.6884486597783911,"d":"0.69"},{"v":0.7339579953911932,"d":"0.73"}]
["HEPES",9.68,{"v":7.559271186138138,"d":"7.56"},{"v":-0.21908355515101882,"d":"-22%"},{"v":-3.962,"d":"-4.0"},{"v":1.0000002511384614,"d":"1.0"},0.04772687952666033,5,0,0.008,{"v":0.7055697005585024,"d":"0.71"},{"v":0.3091540744399864,"d":"0.31"}]
["L-Kynurenine",9.76,{"v":8.600709260238308,"d":"8.60"},{"v":-0.11877978891000945,"d":"-12%"},{"v":-2.329,"d":"-2.3"},{"v":1.0000000635838855,"d":"1.0"},0.5000019952583339,4,0,0.014,{"v":0.7178397931503168,"d":"0.72"},{"v":0.5233794796281912,"d":"0.52"}]
["Betaine",10,{"v":9.98918411814274,"d":"9.99"},{"v":-1.0815881857260123E-3,"d":"-0%"},{"v":-3.861,"d":"-3.9"},{"v":1.9999998004738082,"d":"2.0"},1,2,0,0,{"v":0.7537718023763802,"d":"0.75"},{"v":0.7521799652142469,"d":"0.75"}]
["cytosine",10.21,{"v":8.692668371699341,"d":"8.69"},{"v":-0.14861230443689127,"d":"-15%"},{"v":-1.201,"d":"-1.2"},{"v":0.1368068886032098,"d":"0.1"},6.3294862570876431E-6,0,0,0.018,{"v":0.784186891240818,"d":"0.78"},{"v":0.5402633698393933,"d":"0.54"}]
["L-isoleucine",10.02,{"v":9.661321894354714,"d":"9.66"},{"v":-0.03579621812827202,"d":"-4%"},{"v":-1.735,"d":"-1.7"},{"v":0.9999993690430536,"d":"1.0"},0.7992399910868981,3,0,0.015,{"v":0.7567086620496897,"d":"0.76"},{"v":0.7026831146645447,"d":"0.70"}]
["Methylcysteine",10.57,{"v":9.877726165940496,"d":"9.88"},{"v":-0.06549421325066265,"d":"-7%"},{"v":-2.752,"d":"-2.8"},{"v":0.99999974881142,"d":"1.0"},0.6131368201531426,3,0,0.015,{"v":0.8342668963955644,"d":"0.83"},{"v":0.7356267254752914,"d":"0.74"}]
["Ala-Gly",10.76,{"v":11.078472254005366,"d":"11.08"},{"v":0.029597793123175273,"d":"3%"},{"v":-4.888,"d":"-4.9"},{"v":0.9999953862597946,"d":"1.0"},0.20076000891312185,3,0,0.021,{"v":0.8597203803857607,"d":"0.86"},{"v":0.9009831988723909,"d":"0.90"}]
["Guanosine",11.04,{"v":9.273317180547807,"d":"9.27"},{"v":-0.16002561770400298,"d":"-16%"},{"v":-2.732,"d":"-2.7"},{"v":0.0596812448867085,"d":"0.1"},6.3097850213955241E-8,2,0,0.018,{"v":0.8960880245566355,"d":"0.90"},{"v":0.6407541337300842,"d":"0.64"}]
["dAMP",10.63,{"v":9.942590253484774,"d":"9.94"},{"v":-0.06466695639842211,"d":"-6%"},{"v":-5.912,"d":"-5.9"},{"v":1.9980186951965688,"d":"2.0"},1.2650765183023187E-4,4,1,0.012,{"v":0.8423750489239868,"d":"0.84"},{"v":0.7452933518961781,"d":"0.75"}]
["N(pi)-Methyl-L-histidine",10.98,{"v":10.324564433762957,"d":"10.32"},{"v":-0.059693585267490315,"d":"-6%"},{"v":-3.36,"d":"-3.4"},{"v":0.99999990000001,"d":"1.0"},0.6671384255821234,3,0,0.012,{"v":0.8884055283846193,"d":"0.89"},{"v":0.8003977823769454,"d":"0.80"}]
["L-Carnitine",11.19,{"v":10.323845799723273,"d":"10.32"},{"v":-0.07740430744206672,"d":"-8%"},{"v":-4.351,"d":"-4.4"},{"v":2.0000157730958934,"d":"2.0"},1.0000000000002511,4,0,0.006,{"v":0.9150399499725024,"d":"0.92"},{"v":0.8002969102054515,"d":"0.80"}]
["Eflornithine",11.25,{"v":11.212962441271387,"d":"11.21"},{"v":-0.00329222744254341,"d":"-0%"},{"v":-3.353,"d":"-3.4"},{"v":0.9999998415107059,"d":"1.0"},0.9602113607698118,5,0,0.016,{"v":0.9225212816247912,"d":"0.92"},{"v":0.9179097257549305,"d":"0.92"}]
["L-Tyrosine",11.34,{"v":9.1581970770119,"d":"9.16"},{"v":-0.1923988468243474,"d":"-19%"},{"v":-1.859,"d":"-1.9"},{"v":1.1368067886032198,"d":"1.1"},0.6131368201531436,3,0,0.017,{"v":0.9336393702087681,"d":"0.93"},{"v":0.6216171216509928,"d":"0.62"}]
["4-Trimethylammoniobutanoate",11.08,{"v":10.724078530694129,"d":"10.72"},{"v":-0.03212287629114359,"d":"-3%"},{"v":-3.432,"d":"-3.4"},{"v":0.9999683782233667,"d":"1.0"},1,4,0,0.007,{"v":0.9011770940641068,"d":"0.90"},{"v":0.8549575389383005,"d":"0.85"}]
["AMP",11.25,{"v":11.153793092216437,"d":"11.15"},{"v":-0.008551725136316671,"d":"-1%"},{"v":-6.815,"d":"-6.8"},{"v":1.9983348229941984,"d":"2.0"},1.2650765151469331E-4,4,1,0.014,{"v":0.9225212816247912,"d":"0.92"},{"v":0.9104981235935016,"d":"0.91"}]
["Glycylglycine",11.83,{"v":11.717141527189803,"d":"11.72"},{"v":-0.009540023060878896,"d":"-1%"},{"v":-5.555,"d":"-5.6"},{"v":0.9999973389193222,"d":"1.0"},0.11181576977812946,3,0,0.023,{"v":0.9920936952896555,"d":"0.99"},{"v":0.9789299732387785,"d":"0.98"}]
["L-Alanine",12.24,{"v":13.114175852818235,"d":"13.11"},{"v":0.07141959581848324,"d":"7%"},{"v":-3.092,"d":"-3.1"},{"v":0.999999683772334,"d":"1.0"},0.7597469266479578,1,0,0.022,{"v":1.0385083645984041,"d":"1.04"},{"v":1.1308148274625247,"d":"1.13"}]
["Choline phosphate",11.85,{"v":10.94818218202931,"d":"10.95"},{"v":-0.07610276944900335,"d":"-8%"},{"v":-2.79,"d":"-2.8"},{"v":1.9984176021299442,"d":"2.0"},1,4,1,0.011,{"v":0.9944085111381069,"d":"0.99"},{"v":0.8843074488892338,"d":"0.88"}]
["dCMP",11.83,{"v":10.793710737876692,"d":"10.79"},{"v":-0.08759841607128555,"d":"-9%"},{"v":-6.618,"d":"-6.6"},{"v":1.9980187007292727,"d":"2.0"},3.98113495900787E-8,4,1,0.013,{"v":0.9920936952896555,"d":"0.99"},{"v":0.8641695604010099,"d":"0.86"}]
["L-2-Aminoadipate",12.11,{"v":13.113173219546942,"d":"13.11"},{"v":0.08283841614755927,"d":"8%"},{"v":-6.483,"d":"-6.5"},{"v":1.9999747817666365,"d":"2.0"},0.7597469266479578,5,0,0.019,{"v":1.024023431677037,"d":"1.02"},{"v":1.1307136910707167,"d":"1.13"}]
["L-homoserine",12.35,{"v":13.007907080871393,"d":"13.01"},{"v":0.053271828410639106,"d":"5%"},{"v":-4.171,"d":"-4.2"},{"v":0.9999999674032312,"d":"1.0"},0.6131368201571237,3,0,0.025,{"v":1.050603069481749,"d":"1.05"},{"v":1.120038095533285,"d":"1.12"}]
["N-Acetylornithine",12.24,{"v":11.878668843337513,"d":"11.88"},{"v":-0.02952051933517053,"d":"-3%"},{"v":-4.089,"d":"-4.1"},{"v":0.9999938489556598,"d":"1.0"},0.8881842302849788,5,0,0.017,{"v":1.0385083645984041,"d":"1.04"},{"v":0.9977173480433759,"d":"1.00"}]
["4-Aminobutanoate",12.5,{"v":12.450407383474595,"d":"12.45"},{"v":-0.003967409322032438,"d":"-0%"},{"v":-3.142,"d":"-3.1"},{"v":0.9999683782233667,"d":"1.0"},0.9406490568972323,3,0,0.019,{"v":1.0668635903535293,"d":"1.07"},{"v":1.0615167822055693,"d":"1.06"}]
["L-Cystathionine",13.27,{"v":15.150438690542396,"d":"15.15"},{"v":0.14170600531593042,"d":"14%"},{"v":-6.413,"d":"-6.4"},{"v":1.9999996206766035,"d":"2.0"},1.3336624691834378,7,0,0.018,{"v":1.14640989692479,"d":"1.15"},{"v":1.3176171784036645,"d":"1.32"}]
["Choline",17.14,{"v":15.96610750791478,"d":"15.97"},{"v":-0.06848847678443529,"d":"-7%"},{"v":-4.662,"d":"-4.7"},{"v":9.99990000099999e-06,"d":"0.0"},1.000000000000631,2,0,0.01,{"v":1.471611595526697,"d":"1.47"},{"v":1.3836429984179777,"d":"1.38"}]
["1-Aminopropan-2-ol",18.31,{"v":13.819462421749185,"d":"13.82"},{"v":-0.24525055042331045,"d":"-25%"},{"v":-1.595,"d":"-1.6"},{"v":5.0118698243875413E-7,"d":"0.0"},0.7992399910888934,1,0,0.027,{"v":1.5522059664789674,"d":"1.55"},{"v":1.199537585305925,"d":"1.20"}]
["L-Ornithine",17.19,{"v":20.399794547853084,"d":"20.40"},{"v":0.18672452285358246,"d":"19%"},{"v":-4.366,"d":"-4.4"},{"v":0.9999994988130175,"d":"1.0"},1.667526030014995,4,0,0.023,{"v":1.475191978871709,"d":"1.48"},{"v":1.681746629050123,"d":"1.68"}]
["Lipoate",4.58,{"v":5.970096586983333,"d":"5.97"},{"v":0.3035145386426491,"d":"30%"},{"v":-1.369,"d":"-1.4"},{"v":0.9999683782233667,"d":"1.0"},0,5,0,0.005,{"v":-0.8410673106365676,"d":"-0.84"},{"v":-0.14426862126728987,"d":"-0.14"}]
["Phenylacetylglycine",5.77,{"v":7.2939323507965526,"d":"7.29"},{"v":0.2641130590635274,"d":"26%"},{"v":-3.01,"d":"-3.0"},{"v":0.9999902512885791,"d":"1.0"},1.5848931924585992E-12,4,0,0.01,{"v":-0.21924491089855275,"d":"-0.22"},{"v":0.24635515330973057,"d":"0.25"}]
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["D-Threose",9.3,{"v":10.023150917063425,"d":"10.02"},{"v":0.07775816312509942,"d":"8%"},{"v":-1.674,"d":"-1.7"},{"v":5.069467518748292E-3,"d":"0.0"},4.567026184409921e-13,0,0,0.025,{"v":0.6451379613735847,"d":"0.65"},{"v":0.7571705666549532,"d":"0.76"}]
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{"sheet":"Targeted","index":15,"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":16,"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":17,"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":18,"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$4,DBheaders,0))","v":12.176562844454152},{"$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":19,"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"]
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[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]
[142.200047847349,1421.39450073242,0,0,0,5414.53076171875,5410.7919921875,5204.2333984375,4730.28955078125,9934.634765625,9120.138671875,9518.1220703125,10164.177734375,8888.4677734375,8296.59375,10820.419921875,13520.2607421875,8620.583984375,8918.6484375,11058.251953125,9383.4638671875,5618.49072265625,7771.46142578125,6359.173828125,10816.599609375,0,"fragment?",0.95417579513229]
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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]
[129.042594969216,1137.61238025483,0,1283.8857421875,0,4085396.75,3471851.5,3895953,3045979.5,5005658.5,5267436,5931773,6076153.5,5613472,4528813.5,5743169,7685105,5337203.5,5142402,6418775.5,4543346,3951921.25,4593903,3503413.25,5417676.5,2,"minus nh3",0.990193202488784]
[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]
[83.0371123225956,1136.15609077785,14074.431640625,7951.43994140625,7915.18701171875,300768.59375,249282.09375,296346.8125,228210.78125,360490.0625,392218,440964.9375,452960.25,412308.96875,347522.96875,422411.84375,556948.25,411939.25,349018.125,459836.78125,317099.3125,305054.09375,356993.84375,251425.796875,426149,2,"fragment?",0.989062267493959]
[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]
[457.181239326687,1136.69749755859,0,0,0,8887.0068359375,7033.99755859375,7631.99365234375,5164.9375,11600.55078125,12019.3173828125,12307.8623046875,12651.5,8807.7841796875,10509.60546875,10359.6201171875,11952.58984375,9264.8916015625,11097.7734375,22975.759765625,8523.693359375,5798.2470703125,11192.90234375,5746.31689453125,12892.4248046875,2,"potential bp",0.88341381185493]
[225.042212824308,1142.86304772418,480.105895996093,501.164031982421,604.026306152343,16053.7763671875,16323.365234375,21043.25,15781.1904296875,17996.021484375,15622.1162109375,16856.1328125,17950.404296875,15608.20703125,16950.189453125,17593.2109375,17881.033203125,19577.689453125,14698.2080078125,18320.994140625,15451.9267578125,14248.732421875,18416.205078125,14826.7001953125,15046.33203125,2,"potential bp",0.974455400609432]
[314.11984493461,1136.26399536132,0,0,0,12867.74609375,16373.2392578125,17610.443359375,13615.3046875,17777.40625,14813.38671875,17629.162109375,15967.1123046875,17256.36328125,14562.8134765625,16128.177734375,17146.005859375,18470.9453125,15226.5,17053.91796875,19964.65625,14876.9462890625,15697.869140625,13271.486328125,13070.4794921875,2,"potential bp",0.971953895707921]
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[214.131316221335,845.977590460526,0,0,0,3154.8837890625,2520.30444335937,2992.6240234375,0,8313.80859375,14900.2060546875,11796.287109375,7835.0146484375,12977.916015625,8677.06640625,12684.3935546875,16858.888671875,10765.7529296875,10693.5693359375,12021.3759765625,8030.5576171875,6738.72021484375,7826.6162109375,5094.06494140625,13646.265625,4,"potential bp",0.95240685639226]
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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]
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[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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[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]
[74.0561088343959,1100.80305281929,478.657775878906,514.521850585937,485.747741699218,6983.09423828125,6063.7705078125,6327.6376953125,4891.990234375,18987.65625,21344.849609375,22557.779296875,19631.21875,26083.578125,24177.283203125,22082.345703125,27006.619140625,18800.58203125,18933.806640625,26516.724609375,19830.7265625,18290.349609375,17787.783203125,15481.486328125,22298.814453125,11,"formic acid|C13 isotope #1",0.96063263771053]
[156.053242515064,1098.33599243164,0,0,0,9563.80859375,8211.1767578125,9538.1259765625,7469.36767578125,11334.8203125,13720.9169921875,15003.125,15742.7099609375,15424.955078125,15276.8662109375,20695.501953125,23673.45703125,12483.3056640625,14768.3896484375,15337.1259765625,13342.806640625,7659.38037109375,9781.6025390625,8728.5439453125,16549.96875,11,"potential bp",0.96077089494685]
[411.090330095851,1103.25883214613,0,0,0,0,0,1695.32641601562,0,12097.5654296875,12952.55859375,14144.470703125,12989.9296875,14853.30078125,11135.4375,13875.5009765625,6717.8564453125,13044.8642578125,13264.419921875,11138.6630859375,15332.0908203125,5558.91943359375,11359.578125,6000.3056640625,12209.3037109375,11,"potential bp",0.8807109932219]
[216.006909707268,1105.12299194335,0,0,0,2381.22778320312,2330.82373046875,2684.81909179687,1253.18676757812,10999.814453125,11999.0322265625,10583.4873046875,10002.3330078125,12124.568359375,14855.955078125,14923.9736328125,9734.2451171875,13461.7001953125,12538.171875,10846.923828125,11198.27734375,11083.86328125,10404.287109375,7571.57080078125,13571.0576171875,11,"potential bp",0.934379074568485]
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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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[262.076038940138,1472.21650390625,0,0,0,43764.91015625,47951.44921875,55826.6015625,43609.546875,108674.0859375,74220.296875,77419.5078125,81803.2890625,64929.7578125,60539.73828125,84335.953125,95324.109375,65803.4609375,67636.4765625,89080.6875,79666.6953125,57933.5859375,81044.828125,61333.5859375,80139.8125,13,"2M+Na|S34 isotope #1",0.906516752095854]
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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]
[527.491326908506,310.10624885559,0,0,0,0,0,0,0,13458.8955078125,6605.115234375,4235.34228515625,2309.77416992187,22847.396484375,11900.0654296875,34827.7421875,18013.248046875,44418.6328125,25087.521484375,21790.41796875,42303.390625,31555.7265625,30456.41015625,40555.703125,34376.17578125,28,"methylation (-H2O)|S34 isotope #2",0.965481127866706]
[579.558535333367,307.032069614955,0,0,0,0,0,0,0,3113.25268554687,1202.16967773437,0,0,32622.6171875,19893.728515625,28772.78125,25019.970703125,27757.36328125,21656.380859375,26430.15234375,30158.591796875,31981.91796875,44304.91015625,31417.578125,38802.734375,28,"577.54+H2",0.961177591486123]
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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]
[795.621274596863,307.718083699544,0,0,0,0,0,0,0,0,0,0,0,30902.416015625,18640.349609375,14273.337890625,20564.642578125,25767.4609375,40976.8671875,12963.2568359375,12968.25,26879.3671875,15195.5849609375,10826.7275390625,21838.263671875,28,"potential bp|C13 isotope #1",0.921006942396783]
[548.535826091946,308.102151724008,0,0,0,0,0,0,0,2567.66333007812,0,0,0,37574.328125,24327.451171875,36135.84375,23057.46484375,29856.796875,29557.4609375,30467.5234375,29905.66796875,30846.615234375,39701.4765625,37401.25390625,40746.94921875,28,"546.52+H2",0.956826950371775]
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[616.505948267497,306.358138020833,0,0,0,0,0,0,0,4646.84814453125,2535.52001953125,2233.25048828125,0,15903.0654296875,13225.677734375,21914.74609375,14280.6845703125,19333.81640625,13394.1220703125,11805.357421875,26360.16015625,17927.703125,20372.01953125,36078.28515625,28669.5703125,28,"614.49+H2",0.957310056415758]
[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]
[588.546837403036,306.155401611328,0,0,0,0,0,0,0,3878.125,2930.89379882812,2159.12670898437,0,22437.900390625,20374.34375,25435.26171875,22545.361328125,28307.744140625,21738.810546875,15988.958984375,25756.75390625,30044.236328125,20872.966796875,29373.287109375,34961.984375,28,"potential bp",0.941469152017385]
[279.154803613804,307.243960173233,9463.2763671875,11176.373046875,10784.21484375,12521.49609375,11045.34765625,9354.9609375,9715.744140625,16128.1044921875,15817.7783203125,14172.77734375,15391.2158203125,28468.591796875,24777.59765625,29808.15625,24103.15625,33374.296875,15961.087890625,25281.771484375,29243.5390625,22590.33203125,34439,23846.498046875,25131.927734375,28,"fragment?|C13 isotope #1",0.971312201459114]
[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]
[549.511721981409,307.225940704345,0,0,0,0,0,0,0,6615.22705078125,2759.49243164062,1535.0869140625,1454.74938964843,14972.162109375,14785.818359375,22477.640625,12275.2158203125,24171.224609375,15851.6845703125,10977.439453125,21757.87890625,21028.83984375,17409.1875,25592.90234375,31201.322265625,28,"547.53-H2|S34 isotope #2",0.952605737442677]
[414.265128255424,307.320307192595,1026.03308105468,1075.515625,612.117980957031,1467.17175292968,1110.990234375,914.56396484375,928.547180175781,15014.2314453125,18093.71484375,13767.556640625,15454.109375,25457.986328125,20085.806640625,30632.70703125,20441.404296875,22909.26171875,16331.1484375,19185.76171875,30972.408203125,22232.482421875,28602.7109375,30495.919921875,28900.705078125,28,"fragment?|C13 isotope #2",0.964530416251688]
[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]
[648.623603464693,307.43383026123,0,0,0,0,0,0,0,0,0,0,0,12991.4365234375,13044.3466796875,20868.095703125,9798.89453125,19161.291015625,16251.8828125,15001.5068359375,15324.4873046875,19302.6796875,15278.470703125,18129.974609375,22932.4609375,28,"potential bp|C13 isotope #1",0.887550299906119]
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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":20,"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":21,"n_rows":0,"n_cols":0,"rows_kept":0,"hidden":true}

{"sheet":"KEGGcodes","index":22,"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"]
["bgd"]
["bge"]
["bgf"]
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["bla"]
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["blo"]
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["bmf"]
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["bmj"]
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["bmy"]
["bov"]
["bpa"]
["bpb"]
["bpd"]
["bpe"]
["bpf"]
["bph"]
["bpi"]
["bpl"]
["bpm"]
["bpn"]
["bpo"]
["bpp"]
["bpr"]
["bps"]
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["bpu"]
["bpy"]
["bqu"]
["bra"]
["bre"]
["brh"]
["brm"]
["bsa"]
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["bse"]
["bsn"]
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["bsu"]
["bta"]
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["btl"]
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["btu"]
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["bug"]
["buj"]
["bur"]
["bva"]
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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":23,"n_rows":10260,"n_cols":43,"rows_kept":4500,"cut":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":24,"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]