RT,Mass,Compound name,Formula,CAS ID,D_M1,D_M2,D_M3,D_M4,D_M5,D_M6,D_M7,D_M8,D_M9,D_M10,D_M11,D_M12,D_M13,D_M14,D_M15,D_M16,D_M17,D_M18,D_M19,D_M20,D_M21,D_M22,D_M23,D_M24,N3,N4,N5,N6,N8,N13,N15,N17,N20,N21,N22,N23,N25,N26,N27,N28,N30,N33,N34,N40,N41,N42,N44,N45,N46
,,,,,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,LT2DMMet,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean,Lean
2.748,72.05751488,Butanone ,C4H8O,HMDB0000474,4526.898598,8286.271936,6124.164658,4060.003581,3813.554681,2798.728929,3559.817138,4452.589209,7811.933156,2040.272516,3097.394575,6852.501789,1856.703147,5405.459224,3087.241703,3102.595677,4785.872481,1716.931944,4450.097264,2796.534393,9548.58956,2902.95006,2199.746198,2422.739894,2711.304184,7303.221932,1975.747625,5555.641308,2738.990316,2406.836973,3104.357003,1516.794825,2312.739844,2616.497894,2068.531464,4640.196146,5421.143389,4785.091909,3224.044575,4315.64964,4408.308768,5758.326923,3178.718085,2013.24566,4612.33548,3734.569841,3877.031157,2996.728478,2243.816506
1.43,74.03677944,Propionic acid,C3H6O2,HMDB0000237,62.72025446,53.09290648,44.40926162,66.47296069,38.14736395,38.12731722,83.86446817,30.74306646,27.97635204,23.10949785,32.08076818,42.64547077,44.0340974,27.98040305,25.85104401,49.35089778,59.15122248,27.67103251,39.81876145,13.21378894,27.03385652,46.09262066,53.64122163,44.00272236,30.69029252,61.1957605,74.07343365,22.11825313,19.96433674,22.83956788,15.80234185,20.08970362,39.57400989,16.71302141,43.27810994,60.98645124,22.07442657,28.2838497,15.38602881,14.16414655,34.17095889,46.58574486,19.14553193,22.92615507,37.69014547,25.60453962,29.47865099,20.79590018,24.48656509
2.734,86.07316494, Iso-Valeraldehyde,C5H10O,HMDB0006478,67.41652638,127.5214439,86.38039533,64.8540835,62.48107221,44.58399812,59.32394896,75.8602007,117.0059366,33.97340657,53.88371457,105.5001642,28.05934867,86.6104067,55.68031075,45.03034293,77.32368022,25.73841247,74.63536411,47.34071177,156.8384642,47.16808945,34.08577944,37.0198594,47.12251684,120.1249027,30.55508239,86.93123978,46.20336622,39.44812626,55.63252944,15.77953839,35.27590033,45.37423482,33.98335207,76.20638398,80.72594683,86.47257895,52.9274078,74.72599047,69.99922908,93.82492381,52.92375236,32.82962734,71.55757327,62.62806551,66.56712091,48.65140719,36.44860478
1.246,88.01604399,Pyruvic acid,C3H4O3,HMDB0000243,329.4114861,236.5766458,570.5280984,291.2165659,516.9174186,497.6929904,582.5059927,428.3444806,283.110793,448.4908076,517.3063714,625.5657614,626.2226661,188.7083441,252.5305168,665.37636,704.6596762,365.9129339,643.1758388,238.1387924,384.6355885,521.6975764,421.7122461,283.4988017,203.2662428,347.6438371,523.9369894,320.6080024,357.9325159,272.2026722,247.4452954,339.4464484,330.4437999,245.6802112,201.8393464,235.2262505,548.1747903,450.6404611,386.5765368,289.0591314,273.4354211,498.2277995,273.1784137,330.0764913,311.4128393,378.1079065,281.1535026,242.4713961,150.5252192
1.739,88.0524295,Isobutyric acid,C4H8O2,HMDB0001873,37.94784049,16.89382846,47.56529436,60.85751083,45.10143302,39.92863835,102.5305408,34.24543515,45.56690318,37.51150692,31.73359088,30.38848533,39.57712002,19.17789485,36.3488567,18.91075885,50.5746833,34.76512312,17.01213728,123.9926896,64.7410731,27.19920819,23.41300207,65.12871249,14.04010347,26.56451518,12.59408421,76.82616221,17.56313684,22.2232451,45.03470905,33.34699328,18.63291791,25.90388956,24.44800703,50.55387166,26.9939783,54.95319711,38.01377725,37.83005211,75.36237246,17.04910377,36.26377904,24.4281065,14.93288162,14.19507873,28.56393892,32.48160622,19.43791452
1.025,90.03169406,L-Lactic acid,C3H6O3,HMDB0000190,37520.4723,30564.13634,47143.58205,36240.41973,30322.18027,43836.40998,25985.77339,30785.95288,50642.69783,48650.07185,39360.43205,50628.93817,62065.60422,28702.12967,38433.03903,50988.48921,49127.51108,30901.82188,49162.10021,19079.38445,40553.82914,44611.89601,37124.34957,18082.12607,22540.88998,27623.55763,42576.15138,66395.22157,40342.91409,54162.40658,49674.45276,41125.52719,56673.1259,46398.55047,33950.01893,50002.86358,52084.0409,34592.28753,51644.77927,35155.60579,55854.73319,62387.76214,52080.63755,39977.15482,53028.54301,30574.15813,24577.79981,36557.33617,33482.93999
4.363,92.06260026,Toluene,C7H8,HMDB0034168,74.92112183,7.845277569,45.97021785,53.55080573,5.385941189,38.63726572,47.52273967,3.883316539,79.34439712,11.44120326,27.69422732,34.04277619,20.46940267,31.83081771,3.649513775,5.372521829,25.86976909,36.31897458,33.49646556,8.714204326,33.69615117,26.73553878,28.0433831,48.03488993,53.93209456,15.07246216,34.205759,57.00599043,45.84759368,46.20451532,62.83338293,24.54437211,11.20419079,30.40746313,26.15817225,16.45944541,7.819796653,14.73320192,19.05844651,11.26705586,11.42655957,12.12969191,32.84197075,11.93912027,8.9179241,20.19164107,7.696461051,32.41973474,30.21960809
3.902,94.04186481,Phenol,C6H6O,HMDB0000228,0.956158432,2.026503689,82.03648604,8.511957692,1.654109039,53.81496141,4.422405318,5.464112347,10.95441155,30.19153048,44.14469674,0.648385712,13.94185698,150.630177,1.064439289,8.034842633,2.816889953,0.975438476,0.657381874,10.78358615,0.987921659,210.4884766,47.44485737,10.83415098,7.473566842,14.73888634,6.864631363,4.664574297,7.947856756,4.391731946,23.84845054,1.618197029,20.81465375,2.742605602,2.211452349,1.428481837,1.516926819,2.124012042,1.144118232,55.56718158,7.214942272,5.416849477,2.730952056,2.319450863,0.81286509,8.925928869,2.36769333,0.701726645,1.940047537
1.039,102.0316941, 2-Ketobutyric acid ,C4H6O3,HMDB0000005,267.7240877,218.6912068,383.2076362,313.0622772,458.5602325,338.9232259,501.838822,310.5845612,189.5689678,210.1635781,168.1523068,275.7133633,259.4526962,132.7841068,153.2042328,240.7958175,340.2449909,165.876704,180.9098614,128.6002011,244.9893175,207.3741206,219.4305092,247.0776564,131.6822879,212.8669896,227.4442665,184.9193821,115.4193493,106.603335,130.6322638,150.5885482,171.2704244,108.4660039,135.3094345,180.7131537,292.2450973,296.4988196,118.0737272,146.3067827,160.9070947,278.5026336,148.5715691,174.2404856,172.9889332,248.0669477,198.7640081,107.747527,97.7892156
2.91,102.0680796,Valeric acid,C5H10O2,HMDB0000892,32.95294047,25.05106534,30.85983193,57.79622297,42.5241189,22.1238924,46.0855704,33.33039608,23.92523497,22.54808894,26.10657256,43.18152341,27.66129432,24.40443457,28.88838664,32.48009919,37.82668146,16.3189399,38.94980746,26.72400856,27.19034305,27.6764915,37.77369934,33.00745441,29.26481186,34.36323695,46.57527399,28.85204691,22.13674708,29.35633271,23.79829477,26.07067248,26.62588232,20.81121373,16.98044618,23.0216858,40.35370628,35.50189102,17.33047993,22.74288826,36.25998145,54.8982281,13.08105733,25.02212777,35.27950693,52.22727982,39.07772325,21.04285608,24.86943603
1.457,104.0473441,3-Hydroxybutyric acid,C4H8O3,HMDB0000357,12776.20439,12388.04956,6277.332271,9823.66223,6376.127088,7585.594513,11007.79798,8473.745276,5113.988293,5940.430871,7482.822753,11782.91306,8536.640464,7610.489154,4818.113373,9621.949808,15694.24377,5241.912063,8654.726119,3711.993291,6542.548519,8299.676006,10415.90772,11616.92237,3492.932408,8555.135783,10706.53297,3937.241979,3619.796899,3880.054439,3492.847506,3658.542866,4313.471284,4782.813531,6373.248906,7448.714551,3955.838706,5029.88716,2163.679222,2091.955958,8420.035885,6931.703911,2088.492807,3744.784965,4525.900713,5170.651248,5645.8461,9160.435047,6113.500951
0.953,106.0266087,Glyceric acid,C3H6O4,HMDB0000139,38.31215191,53.7758728,48.67978138,14.30414565,22.46612071,22.85725575,76.03375883,16.24453574,35.00041635,75.13078786,92.6581044,32.49955235,67.58347724,47.70766882,51.41679173,96.5497933,36.43627965,106.7416567,49.38905496,111.5320093,85.95127289,45.87022325,27.06229,29.40725561,31.21628244,43.0413228,48.43108203,34.89787503,26.03705278,24.12370316,16.43753416,41.01596846,34.1416767,31.26243645,50.43408697,42.44228013,23.40940317,44.89202964,47.96378959,107.952492,20.15904068,27.82374644,42.31154473,52.71008713,26.03234122,43.69397107,36.40867496,37.22440366,47.01931398
3.708,108.0575149,p-Cresol ,C7H8O,HMDB0001858,614.0212253,5.372450358,790.9494366,367.9640876,46.26974736,1343.372145,41.71242664,4.899029433,898.7373987,8.508688523,80.40871717,808.8373035,324.1227019,988.057917,116.6700873,104.356993,162.5856238,1600.532458,497.694062,692.9185125,582.8907943,520.1798663,1209.253272,527.4311453,484.7146199,550.4334323,339.1202603,927.0382448,1108.848819,1305.968854,670.875656,679.8128164,286.0513414,312.5817672,967.9039911,370.651645,77.71142813,165.5368509,514.3167433,441.5545256,19.47178228,111.8675569,388.595897,88.73556902,38.09268981,636.2816461,58.74758684,601.4608095,653.1445195
4.702,112.088815,(2E)-2-Heptenal,C7H12O,HMDB0033827,440.2105382,22.66464301,161.8803969,314.4347046,199.4070069,98.18207236,411.9577387,119.4779925,140.2718226,337.3397062,718.5467744,316.4860561,564.7078347,527.4863589,244.7372182,313.0102927,460.9829258,405.6409096,323.1922148,345.3507618,288.245395,370.8815155,162.4038898,241.1338461,231.6375232,184.5879479,1022.295207,257.0947973,425.6248777,147.9682726,148.9960939,248.1017924,621.7535592,136.7559135,204.2111839,210.6559975,176.1403391,432.6482369,204.9668995,353.153779,563.8358478,230.485692,222.4364118,385.4816086,254.4443797,651.5117872,315.1850225,146.8554632,506.4871643
1.253,113.9928639, Trifluoroacetic acid,C2HF3O2,HMDB0014118,10.46796175,4.850658053,18.72290243,52.7427966,8.302380005,563.5747278,2.96246159,8.361063457,5.354797283,19.3706686,27.39611055,928.7013846,9.599066435,12.32913407,2428.055853,27.8697963,624.9752488,758.9638978,11.02950983,13.97442263,38.15573543,26.35081157,52.62614012,12.00699252,11.9115783,3.755165842,12.81964097,7.178387431,9.658806839,5.511686146,13.00805684,20.04349794,9.84352371,14.41109165,8.179161887,20.22879677,7.49380986,8.761560694,15.48090815,14.84464192,50.86458215,15.94133028,13.48242629,30.29567684,11.50437022,18.10181389,20.53516504,19.18889556,8.174540492
5.261,114.1044651,Heptanal ,C7H14O,HMDB0031475,152.6005444,72.09963075,56.54162723,109.9196953,58.99743471,46.05325625,105.8536209,45.81273976,68.30073133,84.22755819,135.6328565,79.01663142,133.1971528,180.8892001,54.96326037,81.23186268,154.043396,94.02629798,86.62596992,74.82527514,59.24638814,136.9886801,24.72774869,62.12079346,54.126168,128.9913784,352.0258205,79.58966647,111.3027541,43.9830403,64.60042899,87.04850126,287.4107268,40.1278873,110.4334454,74.04555827,53.53269395,182.9749242,72.03927671,112.4356731,331.4120736,106.0108105,76.59689256,84.99998759,92.68747947,185.7823648,93.71711422,78.34532663,103.6428144
1.54,116.0473441,Levulinic acid,C5H8O3,HMDB0000720,4133.443159,1311.312313,2979.892916,4010.434896,3770.042001,1348.664067,2791.812104,2648.994869,1674.077107,2652.344849,3134.81486,3979.723793,2819.370101,2641.416925,3131.085456,3056.929025,4326.572559,1553.111491,3672.684778,2207.584649,2920.053853,2652.854381,3546.849127,4059.708854,2188.877802,3665.346005,3351.511593,2862.722297,3059.176313,1869.951371,1463.659071,2192.853708,2381.953573,2394.497374,1810.425865,2034.448541,4922.079867,3235.77063,1405.574964,2339.073718,2920.397735,3642.409415,2358.832345,2476.417342,2750.210413,4384.735535,4255.600579,1580.210745,1471.850205
0.991,117.0425931,Acetylglycine ,C4H7NO3,HMDB0000532,37.51864182,52.84936191,76.22820309,65.37417388,35.62163939,33.52062198,21.87583482,75.09884114,22.89938735,62.61790504,81.41681147,95.20979637,85.76008973,66.85145501,58.75149858,74.6080284,18.95029398,60.13179297,49.0108024,66.58498507,106.7363691,154.5216129,165.8392714,212.7520024,75.355405,67.00441902,74.22335617,39.21661142,51.1454351,37.08733363,29.49249015,40.68184748,29.37673892,42.37567761,65.09606539,48.14649322,55.07830207,30.12514337,62.70869236,64.1423794,40.65458445,34.01282498,35.99505316,38.1362015,48.98833981,35.73118975,51.65557315,137.0281949,47.84972361
2.625,117.0538265,Guanidoacetic acid,C3H7N3O2,HMDB0000128,133.500514,102.0207925,88.25199288,168.973264,114.232747,84.90532335,147.5701037,119.6667493,79.47096026,116.0323318,119.2151174,139.2774094,129.4592737,135.341056,151.8489008,123.8237237,104.0798002,75.89424209,104.6649374,117.6137265,116.0972091,114.974335,91.13114449,135.3547547,257.284548,144.0032616,194.1662182,121.7104652,112.2823525,151.530932,167.8730606,128.3395183,151.8052693,147.3783726,117.0409865,155.367514,114.9283107,126.2970365,158.7880008,141.6628676,235.0352291,168.2599286,122.1219487,160.3732692,203.7195752,158.8151525,165.5534545,125.1844001,180.1156937
1.007,117.0789786,5-Aminopentanoic acid,C5H11NO2,HMDB0003355,653.3252217,748.928065,466.9046812,695.1753458,637.0051404,395.2342378,826.5457052,618.8981163,452.5920914,463.5784818,530.939962,573.0323728,447.6546001,565.3490055,761.7718527,490.8340225,545.2744224,360.6130773,438.6281203,605.1046094,660.2880788,654.4001034,450.6181703,714.6901799,789.84366,981.6054125,863.4847637,453.971528,551.7666136,707.9879379,451.2496461,439.0311203,578.2460458,577.4574958,540.8646337,741.9293364,545.2852833,609.7374999,535.76382,520.5558248,753.5153563,705.8932642,570.0996635,730.7627777,859.4798997,656.6589263,747.0665736,551.5296305,700.2465831
1.284,118.0266087,Succinic acid,C4H6O4,HMDB0000254,248.9447181,1291.520167,798.1696573,1219.747263,578.6874747,583.2781804,324.3065131,450.8284338,264.6677838,275.8025033,275.4645172,255.1004154,211.0624341,231.7894968,353.5734745,202.8680156,240.1211218,272.9097952,160.3697601,272.1338214,253.6098208,231.1276094,111.8199367,213.2227917,346.4863135,315.7011271,274.9737317,264.4185498,277.1355051,369.0682989,419.2578393,319.3867952,389.6347658,271.6431458,302.4583771,277.7503765,277.0533881,304.7354954,439.4950583,463.6909808,630.8037079,295.8017726,286.3857016,305.6172884,256.9909597,304.6098176,283.1683235,399.3494607,300.7669354
2.75,118.0629942, 2-Hydroxyvaleric acid,C5H10O3,HMDB0001863,4474.541316,8242.983533,6050.418768,4017.90883,3778.442336,2725.222471,3517.576989,4413.818911,7769.678748,1997.88681,3055.839107,6791.686825,1819.251917,5346.882973,3042.977871,3059.303115,4746.430901,1653.007405,4420.218284,2760.230463,9479.953276,2861.851358,2164.646243,2374.642244,2677.392762,7264.696282,1940.645895,5503.265804,2701.466304,2369.993934,3070.90264,1485.636579,2282.053411,2585.033166,2027.842906,4602.12207,5380.90253,4748.347357,3180.435788,4272.794863,4380.303786,5720.619783,3161.093607,1984.451369,4578.497602,3705.487504,3830.826899,2938.474064,2223.702233
0.958,120.0422587,4-Deoxyerythronic acid,C4H8O4,HMDB0000498,2134.987647,1682.737657,1692.793041,2450.60832,2104.579696,1857.441175,1643.647069,1208.485644,1293.256013,1495.358776,1744.239078,1684.149346,2235.196087,1700.432567,1311.718579,1102.386982,2792.247767,1502.697974,1268.976687,2088.507771,1930.89833,1683.039924,1740.13692,991.2146179,1612.516611,1558.075047,1988.183035,1473.952605,1176.712322,1230.181219,1845.899653,1223.144523,1261.074058,1430.126947,1353.819389,895.4214581,1971.39197,1646.807912,1279.980918,1479.309702,761.8842786,1180.8433,1410.778124,1614.715358,1469.752867,1167.736556,1769.807943,1316.950646,1503.997106
3.007,122.0367794,Benzoic acid,C7H6O2,HMDB0001870,71.37398876,96.67051163,60.01178245,369.6628157,104.2340627,60.25867165,213.9762881,86.45488487,58.75399724,481.6410898,191.8791584,126.0903491,92.92719651,112.0951204,190.0555693,143.6721481,214.4464774,123.5808265,77.26666964,72.55417259,66.44936619,224.6884469,292.3097471,86.69445485,162.7436577,143.2775091,176.7134003,72.43731872,121.7910141,69.68859225,125.8925168,113.5772403,264.7917309,146.1929213,147.4843503,96.83364065,377.917644,128.7878875,142.3533187,197.6375722,54.63972361,160.4466643,301.3382953,220.7432,537.317905,77.63840385,207.4632829,101.2880619,96.01677331
3.593,124.0524295,Guaiacol,C7H8O2,HMDB0001398,14.12900866,7.834053529,9.715205547,5.347610827,1.801487437,16.12904857,7.974370734,2.585975219,27.55553994,2.877054915,4.247025941,9.337249135,6.301376252,11.72493273,24.47694266,5.320792286,20.83619729,8.889458093,7.254311702,55.85485284,7.417032107,4.45710137,56.15832434,12.76424554,10.69279578,11.54999823,17.45794982,21.90610473,24.54612501,10.60120101,20.40047503,24.69178961,3.715196855,5.554490379,5.687798849,7.611222134,3.538963702,3.033801934,38.50752434,7.059999152,2.177256511,16.94180791,12.40223632,3.499148182,1.366758587,4.175146977,4.379072406,9.682786274,18.31949151
0.938,125.0146638,Taurine,C2H7NO3S,HMDB0000251,319.7027548,263.334429,220.2761329,95.28716473,118.9700417,107.2718669,122.2757315,166.520998,455.9507042,361.0402876,360.9860618,346.4746987,361.9209394,190.6414623,375.7237008,234.0829737,137.3044399,156.9248041,346.5045418,208.8371788,232.0350368,528.214782,502.3511369,163.148083,192.9757419,162.4337848,287.2294894,590.5147528,295.3353117,768.1048151,725.4115747,610.0893225,847.062003,560.2467188,438.309411,669.8167149,244.131129,185.9508097,517.984289,262.7401264,474.5628269,613.1891162,587.9613385,281.7417824,369.2436541,202.6078368,236.4073973,449.8108591,503.8915683
1.348,126.0429274,Imidazoleacetic acid,C5H6N2O2,HMDB0002024,34.28593755,4.797647517,9.050244567,62.33949014,11.70809173,6.990493439,13.47959156,7.41755766,6.686523464,11.97070675,8.871910823,7.896127264,7.461113707,5.077423915,14.34038403,41.4159935,58.92957357,7.198612942,8.233233305,4.245659254,4.956131106,6.139385033,4.968666149,14.49979763,4.993889,10.41716334,5.877539836,8.472278102,4.996664612,7.206658721,9.470822458,10.77828222,7.163821115,5.170744934,5.05217764,5.466590995,10.72616811,4.800316805,6.795312562,4.597965247,42.87332646,6.194667396,15.27569006,22.08149802,6.746726277,9.878315054,4.545654749,16.11763265,4.337109326
1.241,129.0425931,Pyroglutamic acid,C5H7NO3,HMDB0000267,6.123413982,5.575168316,13.68944547,16.27084996,12.69781136,7.750293884,16.05658687,9.925340149,8.562664809,25.46183771,23.0516395,22.98536819,22.80731791,15.11859859,10.61740362,17.50865615,16.24179093,11.41635665,37.00745419,10.68888593,13.54942423,25.0824412,20.32044592,10.92454793,10.40587613,14.00905026,30.65545277,12.95593089,18.86589605,6.101188352,16.7684345,8.952768256,10.07631133,14.33572017,14.28123684,16.86057502,13.27200626,40.85046232,8.425980771,12.7481651,13.27147676,23.76451395,15.06895494,10.53425094,17.34750386,6.630626171,10.4463034,13.08567718,11.26471511
1.804,130.0266087,Citraconic acid,C5H6O4,HMDB0000634,27.27009779,18.79524578,32.8468832,29.77071781,17.16910914,12.23026201,26.45353803,37.03631639,33.85262687,53.28119084,14.65936867,27.92121047,26.73206836,18.15646261,19.08797969,14.13709338,45.8778076,12.81739868,33.29135583,56.20823664,31.14406681,20.81891005,38.51191808,21.49514931,27.11060003,54.3755576,31.63758296,23.40331398,58.08184566,19.86682935,23.50337477,29.41402879,21.15601037,24.26796326,54.8013838,32.47992639,101.7814977,82.02841494,31.3178122,18.10521372,75.80769666,50.83800582,57.00021047,9.359499242,10.65993697,24.03269044,49.22213505,17.53715073,22.26929159
2.911,130.0629942,Ketoleucine,C6H10O3,HMDB0000695,16565.99998,12201.14175,12384.46518,23697.10025,18332.10109,9704.730215,19298.6024,14555.29095,10393.65433,9886.60316,12333.58853,19024.41781,12486.04781,10847.50491,13567.85697,14072.41724,16002.86085,8591.221504,18353.49946,11349.34014,12582.57703,14112.56395,15602.9065,15863.06781,14025.85615,17023.16166,20010.32496,12478.12475,11503.7103,12792.90921,10397.65317,12286.43382,12567.15983,10848.16714,7787.975209,11517.71626,18105.73685,14079.63776,9260.931598,10540.86582,15440.98628,21749.7202,7946.045039,12888.25771,15961.12999,23068.08863,17326.90905,10524.58232,11090.70098
1.144,131.0582432,"5-Aminolevulinic acid	",C5H9NO3,HMDB0001149,134.4402415,78.50310958,155.8840743,106.9240277,97.8397806,100.6957384,169.9108722,113.7273991,128.8820771,172.6106522,168.0663356,156.8455277,135.4658236,128.1550311,155.6210716,111.3267011,113.9683172,134.1347635,103.7615214,142.2039848,211.3249064,149.9758383,178.8982849,115.3228349,116.3699011,177.4048106,10.76816678,156.2443508,151.5636766,134.3883526,120.9654314,8.310196788,113.5947112,175.0038368,130.2936944,144.9975559,131.0140765,140.8250856,195.3596192,217.5608117,212.9607066,138.1045006,149.4996677,138.7744794,156.902746,116.0845341,178.8987467,140.9017875,158.3704643
1.293,131.0946287,Beta-Leucine ,C6H13NO2,HMDB0003640,9740.602299,10460.70708,7216.501551,16877.47099,10862.11838,6541.380285,12059.07392,9401.445144,8452.23309,7169.425671,7769.346434,7406.015971,7303.707295,8645.05349,11572.16559,8053.85901,7342.27827,5477.831446,6670.82507,9364.926657,8964.453672,10374.81997,6566.936174,9945.012433,14142.02247,15179.47719,14257.32252,7724.970688,7491.768456,11672.23263,9722.998549,7554.955033,9566.095408,9270.696239,8987.709493,12166.11414,8788.635513,9579.159524,9291.611453,9387.040015,18206.04121,12245.8966,8996.361968,9660.464736,14361.0597,10377.24883,9451.275763,9394.173079,12054.53281
1.62,132.0422587,Methylsuccinic acid,C5H8O4,HMDB0001844,83.3147571,29.97253822,29.05614548,209.7980435,42.59891443,35.79710642,358.3206072,52.3586794,33.43678693,339.4779841,281.1558794,187.1291189,64.25729765,6.092018273,28.11336888,38.77801046,75.2926144,24.57736769,85.19397907,123.2056422,30.87249089,69.03283084,45.9465406,73.45489817,74.09996112,44.56229657,107.6950902,104.4207707,176.6962059,50.29359372,65.30151164,29.98878224,38.87023617,93.93590268,29.29326473,53.43388885,22.78617291,51.6111901,43.03995352,84.91804616,99.76812217,67.23506891,42.32567429,38.08036936,42.90606804,32.70900493,134.4944542,42.45995524,7.678471411
3.512,132.0786443,D-Leucic acid,C6H12O3,HMDB0000624,608.2410605,1398.048615,914.0566373,806.3659774,732.9186315,547.2246742,764.7236515,739.6837308,1268.316268,458.0001007,1200.361818,1210.580469,537.1733308,733.6830905,717.5873954,763.1933541,977.4983846,386.0517779,805.0028474,613.1014348,1325.53569,966.3089761,456.986208,432.4432628,535.4200216,1338.706524,728.5110234,698.7756625,539.8217006,539.2579104,570.248723,455.693794,477.4715646,667.6214569,488.5786942,731.8563877,801.8829359,870.5578645,651.6340424,668.1828312,1147.7718,1108.575407,495.8230797,450.234988,817.8921149,892.8965335,681.1575538,713.1132332,544.1493832
0.865,132.0898776,Ornithine,C5H12N2O2,HMDB0000214,98.80462399,112.2131872,104.2852434,92.91211279,78.70313301,51.77785015,127.7996148,105.0197596,107.4522805,150.1383367,76.9577671,81.40578925,78.29906231,118.9776772,128.2675204,77.54988553,84.20633651,74.16566962,84.23346456,132.0585868,76.17745886,114.6806302,79.37814808,132.2113891,166.8890175,144.4427453,215.2415258,188.978827,122.1902543,164.8773652,120.9697858,90.99305411,156.6068676,144.8318822,140.3244733,199.8888409,152.1264875,165.9822226,269.3402398,196.0515077,187.2871497,195.5712447,241.4655662,179.2343995,186.5870028,122.1346704,127.0250725,165.3568674,197.8318186
1.137,133.0375077,L-Aspartic acid,C4H7NO4,HMDB0000191,135.5441002,152.1336533,95.18428099,49.93371301,39.21822968,41.03597314,88.47072237,58.1127611,189.5620162,198.365886,121.1053792,94.46357658,71.04766574,104.3696545,197.2256347,127.1870912,117.8381713,67.72860826,98.41434147,122.1853607,138.878384,64.1466159,79.65035177,77.77760832,123.9668152,92.53603564,122.399047,113.3937147,100.4422297,167.4026537,176.9107089,189.7505452,274.3914482,120.3323479,148.2659578,172.1743843,191.3113801,158.573329,267.8795371,181.7387963,167.3814436,191.3479147,106.7241404,250.285957,260.0077713,69.01764749,81.65379338,155.9461329,210.3000241
3.207,133.0527639,5-Hydroxyindole,C8H7NO,HMDB0059805,2802.837877,733.4899383,3958.673879,5821.106855,2488.155455,1776.286139,557.2650322,1024.99106,5619.989125,3221.834101,2631.485183,2748.435928,4290.43595,3192.918302,1128.02877,1916.603686,2184.606189,3992.448412,1516.247929,2403.701092,1779.296624,2586.680303,2251.300327,1521.567768,3039.690733,4295.757318,9004.523531,5318.633264,1463.928791,2579.788369,7156.601584,3582.712794,2265.443499,2984.918679,3743.077451,933.1902955,2351.893657,2896.807691,2231.985371,2248.216504,466.6401173,2140.522305,12564.45555,2559.431105,549.359752,751.1286873,2341.268771,2123.905269,12559.45079
2.803,134.0215233,L-Malic acid,C4H6O5,HMDB0000156,8.656861004,8.536414792,10.4035215,12.51026305,13.25169969,20.43160839,14.35118326,16.40498778,8.661985575,14.32737194,15.48412757,7.940583645,13.71966325,7.690815345,17.49582663,12.37810944,15.44375027,13.26357558,14.17130805,8.583031419,10.67428797,12.01121105,14.68221934,15.26088935,7.917386033,12.19565082,5.490954898,14.92774485,11.79648414,15.86296985,14.65780829,16.09471494,12.86842378,19.739515,16.59175249,10.1588596,21.00850324,11.53979624,13.67793201,7.924380712,18.720184,17.33914415,15.15818111,17.43366804,6.694213974,9.195805684,11.00658267,14.73030737,12.03733893
1.235,136.0371734,Threonic acid,C4H8O5,HMDB0000943,218.6292162,956.3121533,631.3987582,529.3428427,241.2835909,145.0745284,146.5392329,131.3835749,862.0364953,387.2465305,403.6197232,395.6567754,458.520238,840.1179693,565.1272995,397.6712378,639.3153946,135.5107043,347.5407111,421.7569088,442.1924487,322.614961,524.9714287,471.6614187,423.9120119,452.9772309,381.1944169,248.7349187,221.6659844,305.4415812,683.7857888,439.0116066,603.9563961,443.7156777,554.4869822,493.1997853,655.4561188,868.5367935,415.0516813,557.179286,856.2140292,472.1226609,899.3576995,442.2006098,462.5230654,197.4913621,611.2548362,478.616258,321.5878643
3.897,138.0316941,Salicylic acid,C7H6O3,HMDB0001895,72.6449854,71.97499168,4911.491588,361.8055056,65.21219152,3927.718031,147.8440242,99.92704908,765.0353712,1950.110682,3385.966855,53.17719016,785.7571371,9825.433573,36.1082887,141.222407,202.7042258,71.9119848,69.32259628,83.99352183,65.09617468,13730.88571,3532.094082,118.1538069,223.8462831,111.8589927,362.3197805,277.9338455,332.2935775,284.8482493,241.6543688,76.69864948,128.5285798,85.85850366,155.4974569,83.0912339,37.01471329,100.5010889,68.2905932,132.4865201,318.4477295,424.0246315,185.3015471,55.82890632,36.65562832,80.83399,60.90373876,34.35343735,112.8726162
6.794,142.1357652,Nonanal ,C9H18O,HMDB0059835,259.271432,225.6083579,87.52493009,476.5759433,102.5617461,136.9471067,423.5464149,156.7553624,228.1227655,206.6495215,404.3373261,236.6044008,560.213437,377.4396496,116.0132891,166.1988181,385.5815188,207.7322623,199.2122166,130.3881803,74.97354793,246.6026454,132.917483,367.4519941,613.5647817,244.1801724,1152.254187,229.1021104,147.5185095,186.7490464,269.9572107,198.0833131,301.1363994,161.6778501,224.6897154,305.1615093,113.1542233,707.412841,187.2318868,243.5042131,322.4190958,243.2648459,167.3883027,155.1561791,170.2058636,168.5302019,230.2304001,314.3112514,385.4546062
1.286,143.0582432,"5-ethyl-5-methyl-2,4-oxazolidinedione",C6H9NO3,HMDB0061082,24.9329272,16.52177765,24.30303481,81.87361753,19.08441071,24.40854479,26.0938469,17.41203771,16.55480788,63.19681513,47.6927802,31.91844021,45.34083533,38.31497985,28.65917164,33.48741812,29.75717927,28.10317886,49.96375993,25.91112572,29.4895686,36.29161244,27.86707862,29.27204224,20.220077,34.2576133,48.71395035,30.22774898,28.17447266,17.22610248,20.98816063,18.26084062,26.35252413,32.14478098,28.43435973,31.30900487,37.83386724,79.01334344,36.06050559,32.34371186,47.39278977,37.4383927,27.33733178,20.96823935,38.9520112,18.28690518,41.10495922,23.89388421,32.57097492
3.14,144.0786443,4-Hydroxycyclohexylcarboxylic acid,C7H12O3,HMDB0001988,14.61828315,43.95908434,36.78125679,92.86400112,25.49118298,39.13470983,7.577973804,33.71052956,15.39970631,76.30158921,17.10846814,15.87870482,12.17782689,5.20562105,7.447398596,31.80970553,8.393117083,11.31345366,15.88565994,44.58044477,25.56639416,39.34529451,26.76844225,34.06272728,18.52929554,18.52522273,43.4945777,53.85425635,38.56063732,21.52783497,59.3632782,27.76664861,35.36482836,14.79750672,19.73777335,23.78883673,9.187081565,11.3590847,21.66186968,63.46215751,65.10936196,16.68925832,12.42185734,10.48225931,9.642210788,3.007266011,12.5139209,46.01674311,13.14216321
6.448,144.1150298,2-Ethylhexanoic acid,C8H16O2,HMDB0031230,22.97629621,10.71565891,18.82305622,23.68525979,24.70194075,12.90044653,67.02178317,55.38144088,10.78584641,24.73256239,17.25006953,10.83617215,25.12890282,28.08854196,21.60460179,18.62540653,45.5049926,13.57162548,14.82902055,17.48614329,22.05169869,836.746234,1604.03155,31.71315624,72.06338083,34.192306,16.25765429,13.53067845,71.70307904,18.07232247,16.78829744,16.7238549,30.83080138,22.16166492,19.38057082,22.71536252,24.53425039,23.85627959,29.83912879,31.18407748,25.67550794,12.92262135,10.24007658,23.53160747,24.06774552,12.71380114,65.06027707,40.40781537,23.63624347
1.405,145.0738932, 4-Acetamidobutanoic acid,C6H11NO3,HMDB0003681,23.43956676,13.11313605,27.1966999,74.53104094,17.10936023,25.68347024,22.42120869,14.03957918,27.7574567,55.23948096,42.46184239,14.52788579,28.60893596,15.93386778,27.17669411,18.22925883,21.28265436,58.12335685,42.40601249,24.55046376,32.15569451,21.08754791,37.91654232,9.140179904,11.56797154,18.62298269,35.25584041,35.91616375,22.39220239,17.69960984,15.40010002,15.07254678,15.34373365,12.93901387,17.4332649,18.94932772,14.25259861,34.18515039,30.72182664,35.00705109,40.34962996,27.09657667,19.62373392,28.87475851,16.57829371,18.64436474,18.65436286,18.42685736,16.60509118
2.535,145.1102787,4-Trimethylammoniobutanoic acid ,C7H15NO2,HMDB0001161,21.93512145,20.91498919,24.13477848,51.55167886,17.23048535,30.65280975,13.70423939,10.25000206,43.37962694,72.98614591,57.66747891,29.85348728,27.72373852,21.32048873,26.24712901,19.15148108,27.84208786,24.63851424,25.36802418,36.91628069,18.16951375,21.25001274,11.76524907,27.03136521,10.35781988,17.109422,61.24563856,17.59866035,34.33413883,16.28910796,22.08565086,18.63648326,17.78840043,15.51039335,19.15469323,11.95682857,19.45976555,35.37172923,40.17451852,23.72799203,71.74529547,29.28779202,18.08682872,23.11421844,19.65374748,19.66262901,22.59212335,33.21567684,18.93760788
0.996,146.0215233,Oxoglutaric acid,C5H6O5,HMDB0000208,156.5729392,147.8194997,705.3180471,41.5422991,713.4571449,68.50650464,251.8939117,115.8390302,74.88222042,95.21491664,109.3011949,268.9222561,155.7162699,43.59182741,83.58741721,186.0458079,131.3099225,124.2985826,91.75548612,44.43048037,117.4266737,86.88931656,142.667226,74.48487065,46.44494082,180.5967399,82.03853755,70.60829353,36.15909365,47.18137304,10.34608525,24.96169636,89.6723269,46.72878122,36.45294486,156.9792977,103.5866216,142.1485054,23.47555913,61.44624034,41.66223487,133.7575716,75.58893859,91.05752908,69.24211185,306.3407115,110.2145337,28.28968322,18.7581755
2.724,146.0579088,Adipic acid,C6H10O4,HMDB0000448,40.54140281,46.1376307,73.22834703,84.36181014,64.96776241,71.35937987,71.67858717,72.79470378,46.02902215,77.00686827,129.2113798,76.44594995,113.908752,174.566098,96.26699525,88.63424126,85.04846474,117.3909624,73.91787031,130.3801053,147.7879611,54.22566264,145.9931789,79.75321996,188.6139503,83.94103959,52.04666085,115.0962973,81.66375539,88.77909566,56.48111712,67.6132845,111.3601366,172.5487107,98.7414189,70.3936747,73.34177607,67.61987879,76.12548748,56.57533686,77.72100887,52.62197341,78.91860128,56.97100465,82.67553809,80.21769956,86.60982031,94.15155247,51.1337878
0.939,146.0691422,D-Glutamine,C5H10N2O3,HMDB0003423,640.2149831,212.2871565,335.0363083,377.3807152,586.3950917,472.5973705,183.0978782,805.1668879,619.0516579,1153.137982,977.6477889,904.0020896,1045.199206,1041.479086,1478.075407,912.4959371,468.1267029,749.3758478,1044.903297,1074.815387,936.6948538,923.5872519,497.2488341,955.5097428,1635.355946,838.9412406,1118.117305,1186.48194,731.9385951,1337.820936,979.608715,747.4499266,935.2993537,1143.840269,790.1120585,1044.52896,1246.039728,911.2149975,1296.101714,1222.493886,659.1944633,1095.680615,1052.186529,855.7347483,1255.447496,987.1588363,1117.650097,1424.259264,1142.93567
0.833,146.1055277, L-Lysine,C6H14N2O2,HMDB0000182,258.1005201,206.473626,144.2167632,198.7516808,139.9064489,180.1002307,242.7061642,219.9094318,136.4635407,198.2078379,174.4605248,163.7236887,155.835521,155.6034276,208.2275059,187.5623911,185.5834019,144.6729845,171.9662738,166.6589643,221.4963527,212.6476381,166.0591297,242.34375,348.67454,266.2598274,317.5397303,158.8831779,158.1635089,227.8735013,169.2049779,165.6546917,233.6011835,200.5591048,146.5171056,247.7385269,139.441203,163.4106227,266.8569644,146.7592524,238.2822699,186.8863284,132.7694943,171.740272,241.8456072,164.3082359,179.2461284,172.3929461,336.1194413
1.778,148.0524295,Cinnamic acid ,C9H8O2,HMDB0000567,229.7524631,306.1902353,357.0598066,274.440658,193.6419668,189.7600049,255.4883329,202.6784557,299.4079062,253.8696931,262.7722797,204.9688006,242.0488199,230.692529,319.5659586,264.6189858,247.7729093,156.0023706,184.9975161,215.4089196,309.8367173,291.0935281,193.5619875,277.5986777,316.3479886,310.9154099,337.1269279,239.288738,229.4764387,278.4932632,366.4768007,252.000026,326.7168656,276.608695,265.6455604,348.6036531,307.6584059,287.3482507,416.1088049,271.042463,473.1629471,394.5568712,330.8106146,327.3542491,436.3295846,235.3209656,238.90021,258.8366631,388.2554407
1.69,148.0735589,Mevalonic acid,C6H12O4,HMDB0000227,27.78091191,25.68511682,34.51870836,2.095507022,23.83110316,28.71888172,29.05988202,17.19112999,32.06165421,19.70235136,23.2821126,16.16053598,27.74948201,14.2859878,23.88514116,2.125911284,15.0708535,26.77898883,9.609962066,23.22147005,50.44245954,16.83162143,18.65974791,11.63964845,27.12055619,27.24880086,25.04607221,19.68068829,12.83338511,13.23347574,18.7037977,23.05560566,15.62468207,17.83414521,18.33962879,36.60565913,19.00618478,31.62131789,23.13469315,21.09618828,54.40262741,17.92391345,23.60030728,15.40876693,30.0007718,18.48989451,21.3096853,19.91132786,19.23907109
5.043,150.0680796,Hydrocinnamic acid,C9H10O2,HMDB0000764,353.1725437,12.65583189,136.3887179,128.6991604,48.45698476,106.044767,19.29136978,10.27687141,177.4262294,9.608882724,81.6732075,72.589126,293.8302947,216.6317598,25.46706698,43.27639236,14.05986587,120.3866264,126.4373904,178.4398042,256.3658166,128.0230938,191.4134563,337.6415091,467.0785758,116.4240016,399.073938,441.6151365,133.4706512,267.6314196,932.1059753,358.8882793,9.918918367,295.861045,218.4448695,68.24492495,66.6140127,143.3682079,120.0882004,46.83759391,34.34943987,134.1123076,864.6828604,290.1560769,74.53075311,29.60990806,254.5663043,136.1107203,343.9287376
1.334,151.0633285,Paracetamol,C8H9NO2,HMDB0001859,6.784337047,11.46028139,132.2069799,137.5253576,9.030203661,7.351801563,27.09092841,7.152573813,1.663753488,10.91100137,7.931955535,12.71378236,25.73810421,5.54671437,5.116339585,52.5673233,6.923930617,28.01069455,5.996015948,3.490677762,22.92113285,7.839724879,5.760171871,25.3255581,9.559041139,9.142195183,4.82836626,4.295110876,6.352849243,7.823045382,15.57611569,9.317818106,37.63885033,8.403607644,7.993819627,12.58007293,5.967658931,9.951768293,3.819235417,9.154043014,9.722625331,3.223942167,5.990289047,10.46925344,14.5603161,6.689404269,20.97304943,8.36761814,4.934266578
1.25,152.0334254,Xanthine,C5H4N4O2,HMDB0000292,128.3727286,348.6700264,214.9279959,391.3454083,438.8750547,170.5447539,98.77987426,182.989984,258.4672573,127.7379809,121.2630183,172.0197739,158.7821499,190.6495928,248.2408764,292.336022,326.8093601,11046.90807,216.0112789,226.2895764,206.0845295,205.797031,180.1194016,244.0535904,135.5506652,217.5862471,181.4008235,171.9565386,115.7908299,320.6442062,368.5006987,288.7628122,325.0017521,248.4490177,180.1849729,182.2479587,239.7606221,282.4622439,312.5639268,252.3899539,949.6747814,250.2333364,166.386055,328.6593717,329.9000182,160.0316065,219.1929542,150.1777672,193.4546425
3.192,152.0473441,3-Cresotinic acid,C8H8O3,HMDB0002390,56.91321927,11.5090343,42.29994631,167.5464835,25.17972361,42.16368655,50.53286419,15.83563182,83.92374288,217.6476215,63.63055373,156.0677834,55.8764857,49.48204051,55.44769616,21.94254347,60.64308877,75.88607305,138.1484611,30.50149013,61.98088793,34.80448677,75.7535373,21.7166028,95.25887128,69.55782299,177.154059,49.37538751,74.01092729,37.32562671,17.70325905,36.03776475,33.13730669,35.22474263,35.94704221,34.57787587,41.94786769,66.11063335,35.29716075,71.08272723,40.97449957,32.6365673,18.47979967,38.74013869,45.38268149,31.321886,21.90449841,51.82262701,62.8100465
1.327,152.0585775,N1-Methyl-4-pyridone-3-carboxamide,C7H8N2O2,HMDB0004194,13.19657149,27.07287936,22.54926413,36.14187975,17.52709188,16.81132849,29.84538788,16.89057146,6.099162241,15.34436118,13.34992967,11.45343415,41.13101743,11.60144886,10.17634872,6.660267567,11.20903462,50.6627494,9.021663652,7.977105991,26.36792676,15.69268083,11.56420398,19.45909973,12.13870122,19.56794823,9.776582412,4.793887208,12.59979458,16.35205226,27.64970335,12.23706509,12.73669319,10.77092499,13.53301979,22.71224892,11.32397657,14.26787229,9.219126617,18.55321103,27.99810974,6.012577842,12.40957686,17.35219216,15.13523112,11.2618725,34.03024463,7.989074765,12.8900685
3.419,154.0266087,Gentisic acid,C7H6O4,HMDB0000152,55.75067651,82.86830685,418.646041,347.4089543,177.8179797,135.4827958,155.5587023,142.3775304,191.8981672,393.4807478,541.7398155,165.2519659,160.9432688,243.6664984,105.8617636,463.1180966,135.5012978,377.0542972,137.477022,247.2090083,486.6319984,92.10083361,495.2925185,146.1344796,93.14782227,132.2250234,98.20870867,68.62281712,175.4038254,146.9707824,136.0449072,183.2547709,143.3199582,73.42196891,76.0814098,132.2663114,82.85122845,92.3601172,396.1661772,246.3768935,341.5202593,363.9751832,284.0650095,266.5752124,57.24574376,212.8216564,150.4616736,149.6997301,343.1055376
7.252,155.0694765,L-Histidine,C6H9N3O2,HMDB0000177,72.79524271,70.24891557,100.6444099,162.338783,81.6105171,45.71679937,87.3109697,74.11680857,56.38986207,148.8521548,78.44026104,93.39018903,104.1780051,47.98619037,105.5862404,86.06279937,71.23207243,55.7423872,103.5165815,74.9512409,95.30942242,109.8457407,115.8232201,100.0632552,79.94482479,97.72065504,97.52799896,72.60048048,131.6666937,78.06372441,101.0805876,101.7158596,103.8346928,100.3341407,128.8408371,87.18959126,120.1927612,93.70941564,81.37675879,137.7643393,77.25908351,103.9369526,68.84205762,70.49387895,104.9194059,75.79485805,83.21207534,97.30851786,94.97002746
0.943,156.0171066,Orotic acid,C5H4N2O4,HMDB0000226,33570.34517,38267.59785,23639.20117,22805.44666,34908.52506,31112.09779,61891.08058,34724.15759,19125.73904,28189.5769,27182.11323,25390.246,26255.60263,28288.08023,22804.46449,37097.86673,56459.17209,21535.44867,24700.51822,29216.31178,25486.0851,34331.12179,18297.04953,36931.80793,32381.24224,26582.96155,31597.45563,25303.57902,19903.98214,18989.30826,19774.25412,22463.28518,24613.33934,25839.98603,21443.28928,25482.43179,30723.34897,28386.20667,21671.868,28156.21647,17968.09861,24037.87193,22493.13966,25368.12116,27794.15175,25208.19448,26945.96174,24453.87289,23277.46258
2.907,158.0579088,Succinylacetone,C7H10O4,HMDB0000635,99.25615645,1.12389365,2.759054948,2.171410648,1.635736952,2.070574036,1.740671297,1.305778273,1.715193948,17.09963349,16.89921114,2.396254536,55.28239077,1.018702655,9.30295807,18.70735446,1.465754238,13.83979966,3.0931126,0.989696737,1.153381463,1.991984272,1.287181676,4.198386147,1.203211678,1.894553958,10.47628838,26.19728494,2.491874957,1.222755347,20.38020571,2.893470646,25.44884597,17.57930312,0.70041269,5.636322786,1.678586645,1.309693472,0.92962822,15.37832798,5.573934248,3.804937348,31.69258759,33.66297218,1.597141325,13.33275398,1.717263415,6.835107838,14.51195412
2.949,159.0895433,3-Dehydrocarnitine,C7H13NO3,HMDB0012154,19.91417113,18.32450051,58.73638943,49.99127823,25.37883455,35.89572164,30.36747752,21.92242662,25.85987347,35.83398109,34.85728612,21.68963957,24.22608563,27.93018195,26.43833626,20.44054172,21.11047526,32.76203037,18.03369,22.52587955,43.32837249,49.33751002,79.77210095,27.56690567,39.20194065,28.50270804,24.52283653,22.21348172,33.33833463,18.2640122,20.8039606,18.19119678,14.90022298,24.29977642,73.29254501,28.76239261,22.66623803,20.61210954,30.67386762,29.80149304,32.72076731,18.65966686,36.64091999,22.41166961,16.50728871,18.29995178,25.09911229,33.729933,23.80150644
3.245,160.0735589,3-Methyladipic acid,C7H12O4,HMDB0000555,41.71817154,55.67186307,82.62888306,129.7420147,54.34144078,41.40803358,125.1105092,51.70647264,44.91084478,63.57078611,62.38011933,49.03450372,102.7434287,44.00829186,92.71920838,67.59447386,43.32178094,85.1111889,50.01838224,41.58939198,56.62213912,46.17644668,43.38404284,84.03778507,70.01111394,66.02266087,58.50819342,80.32277673,88.05181573,38.43944206,54.0540627,41.20606075,59.42356895,54.33354797,51.07723328,60.66443475,32.27145859,72.71390925,66.36955458,39.67536194,94.20086424,52.72146286,55.36929228,67.1206493,58.30299133,50.28527623,61.50740926,75.95977543,32.33765172
4.805,160.1099444,3-Hydroxyvalproic acid ,C8H16O3,HMDB0013899,306.3901955,153.7824408,153.0695701,342.6106151,132.6489045,210.7970152,293.3723959,190.026687,157.2871166,159.9668528,1381.475154,783.6719728,1146.829326,406.2643689,462.9065517,776.1246183,612.4573258,207.6910856,350.7419173,175.2471737,514.9589907,601.5437842,210.9217187,175.4282581,84.19098266,99.31030839,195.9143251,125.0444554,89.84236984,96.13188463,70.85413193,119.8796114,97.2854614,120.4890181,94.35308318,76.97651299,54.9838008,101.0453848,64.98397438,79.59303327,112.9368803,110.2334322,60.94127641,111.474302,111.1889641,81.09254388,114.8152714,202.47498,70.6201987
1.228,161.0688078,Aminoadipic acid,C6H11NO4,HMDB0000510,63.33621973,45.610949,43.6519838,117.2192158,36.33984527,39.79880037,48.1971557,34.53698217,37.79355649,59.80791854,47.28976778,37.42411924,67.91918851,69.78446396,67.30224725,48.3803267,36.42899791,54.10300862,43.09522792,40.21307863,44.25737168,44.05344239,34.96983739,61.24438789,45.625781,45.46736455,68.01661559,53.67987245,30.92592311,40.58715761,30.20395861,29.47129291,54.00435858,47.79096199,40.13013427,53.09961379,42.45952491,55.98193462,59.63624968,59.27139727,71.43463087,43.23787482,45.27143229,35.02677736,53.72107747,46.14092592,47.25175605,52.18647589,69.23573374
4.908,162.0292494,para-Trifluoromethylphenol,C7H5F3O,HMDB0014023,0.400636358,0.315904941,0.3383768,0.31911244,0.478777355,0.332271588,0.35445003,0.38512893,0.360463866,0.450431779,0.479664549,0.362572034,0.438275901,0.417051363,0.595647162,0.423769236,0.337615426,0.327963777,979.1883131,0.517755394,0.486181476,0.413117483,0.296094732,0.468667652,0.535671667,0.437310254,0.394150032,0.408220648,0.481592202,0.420855722,0.484501566,0.455747233,0.439484379,0.446422425,0.460902584,0.427494904,0.450592946,0.471550299,0.588744626,0.697257667,0.437621496,0.505916171,0.482504004,0.429677363,0.499885486,0.388171553,0.469488081,0.450474797,0.416491617
0.933,162.0528234,3-Hydroxymethylglutaric acid,C6H10O5,HMDB0000355,647.0248615,943.370651,529.280721,1364.106678,518.6359526,946.2269534,2560.658557,634.0844776,350.1170747,619.3536408,503.1334579,362.8239983,807.9664963,510.6280003,390.527037,764.74756,1640.353662,342.0843126,386.5604378,459.4935722,315.2710465,772.4749619,401.4469053,552.9404775,401.6094811,450.1581806,589.8266663,488.0826745,313.1622166,238.3071706,439.047579,385.4134003,347.9198656,383.7827399,410.6832975,459.6509275,375.1762424,423.9982732,316.020063,346.8381576,542.2531436,334.0138536,307.2011031,411.7996546,405.7517204,355.4536222,339.8291132,347.2886661,351.8573802
2.807,163.0633285,3-Methyldioxyindole,C9H9NO2,HMDB0004186,36671.59523,30016.75678,27717.91217,53273.95106,34843.04766,27954.2075,24851.62885,41450.79179,25161.73676,47739.15232,32955.92008,38382.0596,37559.87501,35547.79212,50960.1666,43960.48123,36023.24103,30807.88597,36104.7387,36051.56275,36542.15033,32274.51298,51690.38564,41479.72452,38799.21241,33806.57889,24701.92863,35116.62119,37862.28904,36953.92802,44795.61769,53304.01988,40319.97776,63071.83253,45437.87627,37834.83197,47220.06813,39379.48041,41096.0728,34376.64173,69749.04283,34102.21154,62989.36547,53960.46472,47759.39307,30263.15941,46433.90005,48061.30267,51434.87519
3.26,164.0473441,Phenylpyruvic acid,C9H8O3,HMDB0000205,36.07544069,4.495937433,20.95693838,25.08327453,23.37201054,3.937482871,47.00893536,9.683920031,16.60113492,23.97498215,35.41231903,46.18192912,46.81691608,36.83070976,37.90114275,39.01796664,43.0782295,20.38987424,33.60169581,18.20115734,67.00803494,30.22920852,39.37762818,29.21580419,32.03003297,29.86056005,37.06541461,22.98698675,19.22289922,14.94177467,16.02476895,13.78132878,30.70194495,22.1473451,10.30954708,38.46703712,60.01115202,45.60335152,24.37638645,20.10197291,22.78552254,42.97279763,41.11639526,30.01778836,48.16977644,37.02513348,34.30117387,4.928385228,26.74221763
6.611,164.0837296, 4-Isopropylbenzoic acid,C10H12O2,HMDB0035268,1.541484947,2.856778238,4.549308989,39.59157706,734.7286694,464.8319554,703.5047889,940.3771354,4.483454801,2.539265817,5.766796561,2.477505134,3.197722737,2.122795399,4.36604289,12.86626413,7.202775528,1.626831155,6.060930781,3.363836575,2.905386725,5.638557115,7.14227013,4.07163348,4.549996789,2.227380401,9.305035206,2.702645562,2.430098869,2.84165092,3.624608412,2.86789372,2.213910998,2.631956803,2.441235517,3.011995048,4.396276738,13.67652373,4.027262474,3.767054049,3.704972564,3.66837947,23.19278839,3.467709836,3.241004769,3.25215055,9.170103488,3.802102858,4.152249077
1.778,165.0789786, L-Phenylalanine,C9H11NO2,HMDB0000159,8618.594289,10995.11551,12563.59017,9798.770012,7320.65641,6730.628122,8956.579392,7358.794571,10620.08884,9372.12899,9310.083017,7497.972171,8894.675085,8092.088429,11888.14186,9603.22982,8848.1307,5874.581191,6784.876013,7768.397501,11129.45036,10955.56281,7382.977598,9888.250218,11485.02932,11305.87411,12654.33609,8599.675888,8299.252524,9938.782327,12908.70243,9098.660549,11463.00897,10272.20531,9777.603633,12150.30215,10895.55104,10326.93832,15177.81774,9148.524101,16828.6328,13989.06969,12049.90284,12315.07175,15540.02407,8629.37803,8973.356159,9248.307497,13443.58511
1.613,166.0490755,7-Methylxanthine,C6H6N4O2,HMDB0001991,31.21641691,70.91428518,22.72205038,132.0513496,80.13733941,16.48193972,50.74706544,4.402498335,175.7033813,120.5497669,37.36918325,116.1123681,177.4840738,424.8687431,95.36355674,42.77433903,149.8102465,15.25780251,76.03244542,52.07790556,124.11751,107.0775037,172.0788649,3.725769227,93.90002532,96.49738628,88.14642953,47.99967875,71.96832692,84.44396456,145.2136313,170.2067643,223.029005,167.6038335,328.3589505,228.3481766,327.9204153,274.9564096,65.61768053,163.9563381,13.08113944,71.77615057,594.8921329,150.8596618,17.45852958,41.27529864,249.4828134,151.3185185,47.24503451
3.74,166.0629942,3-Phenyllactic acid,C9H10O3,HMDB0000748,176.2253534,179.9590573,312.32528,762.8084329,216.6027438,201.5659975,547.7837759,204.6176985,492.6013483,886.9655698,789.0925072,433.5130467,199.0748307,173.4176541,331.72057,408.1529413,662.5889069,365.2999738,194.3631019,135.1027832,466.8524932,630.4964606,240.7133357,210.8918529,353.4379486,564.6813141,1480.833977,282.6200049,169.2378751,197.861124,236.0080486,176.6817813,658.6418845,273.6784712,263.6609543,249.7059832,664.6102893,464.495009,544.806157,340.9747304,474.7015952,518.3534236,779.8801821,26.19800337,394.7610755,251.5618273,705.4670942,163.1562734,193.5022756
5.219,166.0629942, 4-Methoxyphenylacetic acid,C9H10O3,HMDB0002072,13.02482399,14.11670408,22.70760687,13.05586135,2.053188162,3.211884946,4.793209837,22.60481614,8.929156309,7.389208298,3.8932003,6.065995635,7.035483141,5.906755795,13.07942347,18.70188618,42.62292188,16.63348362,2.289391744,3.462758395,3.378797003,2.643482498,6.372573528,11.0205786,22.62902633,3.428083773,8.413876816,35.95902234,21.56132047,13.28361686,13.41574016,101.7231504,4.892114315,16.66883708,7.438887163,14.62038828,23.05294161,38.52352385,12.46844278,54.14052906,83.14690158,32.60472516,14.26825736,5.230393789,120.3178041,107.5350316,36.65091057,4.742171818,35.31761344
6.571,166.0993797, Perillic acid,C10H14O2,HMDB0004586,191.4342399,147.0152741,105.0198856,68.48725824,112.5208836,96.43098464,120.0399358,197.5748645,116.8828514,431.4563767,268.5472506,46.37267524,403.1586867,242.2626333,201.0977873,133.8169637,108.3514231,83.69828556,286.5359977,97.52053797,57.18814514,392.2671033,85.38359626,495.9143165,47.7419462,158.3565242,326.0484672,240.4825085,75.11032347,353.3788251,56.06882453,191.2747323,287.4691705,172.9097192,185.07778,187.6732728,39.36516649,143.4626096,30.85963416,332.2234378,287.8953416,66.58184711,65.16658501,351.2700049,248.5943278,231.8930415,213.2662927,167.9433118,225.2518601
1.011,168.0009839,Desflurane,C3H2F6O,HMDB0015320,12.31620567,12.82168498,65.83597497,8.522419256,100.2951862,7.642969756,22.6276754,11.39298107,10.69634208,13.41778005,9.930019768,37.46716646,20.17403613,9.413761944,10.72879236,13.85766032,15.9239262,10.25003032,12.7740959,8.2565026,11.55478087,9.785861171,13.07354223,9.609592533,16.91502076,12.78927116,10.65648939,12.24756766,10.94083223,9.946782819,10.65814293,8.485208223,9.602036234,12.61882197,10.13596659,12.02452333,10.29208093,14.8931827,9.391888626,8.888199895,10.90409067,10.36171983,11.28030897,12.91732559,13.40759075,33.96702648,13.25543082,8.52710451,9.001635414
0.989,168.02834,Uric acid,C5H4N4O3,HMDB0000289,18866.83275,17775.90818,16724.68507,14660.0544,22157.17824,20079.46353,21272.00149,21211.03346,15892.30596,20524.68543,23230.80462,17692.46829,23785.03249,20638.54202,25513.91538,22080.45172,16457.31919,13974.99742,16533.37824,22176.53501,28460.81426,19138.89161,20848.46844,16942.35308,16919.74084,20402.68765,19141.0154,17934.89379,20840.48614,16098.97926,14155.12163,15022.10369,17473.62022,14415.80081,18685.33294,22750.78391,18342.22272,23310.69019,19717.88827,20926.13345,17423.36288,19812.56997,19575.92884,23094.06088,24154.18699,21990.42392,21014.47341,18634.09447,20190.34036
3.571,168.0422587,5-Methoxysalicylic acid,C8H8O4,HMDB0001868,25.65199663,30.08557576,50.41376314,114.2914998,38.18592645,40.91854208,29.38756863,23.76141261,31.43278736,20.26419536,32.08485145,38.37549981,24.36400562,102.1817827,25.74496135,54.06830715,24.02799598,96.77190132,44.47021323,37.577967,101.6109131,23.00235025,49.77193389,9.829998074,15.33214366,28.52681184,139.3056277,75.13374362,33.28152111,32.78960086,35.60833761,10.76453099,26.88751392,13.44786356,15.5179983,34.97552873,14.65497599,45.79461973,69.44766899,26.89781933,37.95209422,21.20495167,25.45487057,23.32072898,8.178369941,2.71457569,48.61343283,6.696970651,17.45579827
1.96,169.0375077,2-Furoylglycine ,C7H7NO4,HMDB0000439,12.06207587,6.385666311,29.4051812,5.665833042,4.363737741,2.026639233,14.83964014,0.844815055,28.84737612,18.4945862,6.833363156,5.816689327,393.8645083,25.53414113,7.174155073,34.64327251,40.03327597,19.10725951,29.00280364,6.625999524,14.63675059,55.20287943,7.03936787,3.865952546,5.331302079,8.82217727,10.13357387,10.19097108,5.340182945,1.855807738,2.645907962,4.431720841,3.442666912,3.329321016,17.32958201,22.51053859,163.1234517,58.29111772,2.829861509,5.716353568,4.013152021,14.93537207,17.61144475,65.61825292,4.560524664,3.48202337,125.0340082,5.33001235,1.03618528
2.937,171.1259288,Gabapentin,C9H17NO2,HMDB0005015,0.826699234,5.408218695,5.27861706,1.326614437,2.059232184,6.576450101,1.098442483,0.676189122,0.696653811,3.70537368,0.629354834,5.491952079,0.746019368,0.500948372,22.10359107,0.715031395,5.092953304,2602.799054,13.37734786,26.37598435,9.415569627,5.163225736,7.101087919,15.83005562,13.58752957,3.465455722,0.905198059,13.60441958,9.420488166,14.53271482,8.45496133,17.28236764,16.79846885,15.19433297,2.999545759,0.624447565,0.81762194,1.074455299,4.869743475,0.984763789,3.16790705,9.900137459,26.61671923,4.781803143,7.150312288,28.47932587,0.689258179,0.566271121,5.223776947
5.992,172.1463299,Capric acid,C10H20O2,HMDB0000511,14.9603203,55.29004398,54.32798366,58.83090603,81.7528773,42.53171462,56.45412822,81.38739734,22.37899655,24.46602623,38.43177912,30.76131254,17.86064121,65.48264183,24.30404578,8.667584822,42.72274709,58.15646697,30.12645524,153.5271816,26.3171508,19.456477,11.58583231,52.08654198,4.93610669,26.99965509,41.99618701,53.96108283,25.12913679,62.2622199,22.10044413,48.29168129,71.42175649,20.57020089,15.02326681,25.46399633,7.947711783,4.860854726,11.92582946,41.88103346,25.88395146,9.749122782,5.626457155,59.63202623,8.150819998,60.1903558,64.34837268,70.13897182,33.97824338
3.599,173.1051934,Hexanoylglycine,C8H15NO3,HMDB0000701,5.961919481,10.32065335,11.03340686,16.55494082,6.820624108,11.77924589,7.568027801,8.989355902,7.122312888,6.265593352,6.274069566,3.472904596,5.036628857,4.662788353,8.696460415,5.563157281,10.48232439,4.85429145,4.745559101,7.615027731,6.474142322,9.680496763,6.555133098,7.689575802,4.594275326,9.783826215,7.735088049,5.794541557,5.240009315,7.134831599,3.672737869,7.626291638,7.525144253,12.01294827,3.597112435,10.27945858,4.562642241,9.434755423,6.9407151,5.867176546,8.82813966,10.7549622,7.441613205,5.436418075,11.91566849,8.603365373,6.635761609,5.987327107,3.520439463
4.091,174.0892089,Suberic acid,C8H14O4,HMDB0000893,167.0737039,42.9368212,128.9663398,176.4939903,72.97113681,123.1372395,140.8106307,89.95290339,73.11826577,315.4547143,223.9829042,161.6980069,167.2632982,174.1213694,289.8896042,139.8243013,155.8854386,198.8709528,149.9366642,193.8583732,262.6936795,145.0205256,180.3816612,179.9631815,120.3890462,124.3429219,214.863623,194.2204142,116.2978751,223.5955739,130.5902873,80.39400213,187.3595919,143.26625,90.67645802,294.1159907,90.63085603,147.4068151,170.6499742,129.697555,170.0964539,111.013442,147.8821544,179.7515807,78.99354019,175.802751,153.6982048,90.09578924,116.1852211
0.983,174.1004423,N2-Acetylornithine,C7H14N2O3,HMDB0003357,3.601996959,24.73112574,98.67936197,9.612240249,19.76417563,8.018247114,28.89962174,4.728954322,28.26662514,59.25420149,40.37263515,9.572059929,37.22582398,166.9276563,39.64195711,59.05877991,3.738787647,29.53415645,11.41213776,15.41101782,52.47254176,42.74865476,105.8186307,4.690984386,12.36940604,13.7484258,47.48048539,16.75402854,17.02855331,62.28588372,34.09521166,29.14382442,25.88803593,7.698547574,21.65850724,37.36079306,40.70200059,17.33117562,59.56972307,37.42414122,39.17645203,119.564893,354.8129149,81.15209023,42.93700731,60.10239534,27.59241825,37.30641201,28.23716037
0.88,174.1116757,L-Arginine,C6H14N4O2,HMDB0000517,265.6405155,123.8968632,82.00455806,49.18521131,24.67912804,41.44859585,73.87764614,87.91251525,74.02790991,78.12293955,58.05620811,69.17547915,84.43154182,90.39653604,109.671265,65.80678785,76.06325064,44.95324005,61.50954679,89.58370785,150.4568258,162.4836688,60.58054505,154.0393176,229.2055901,176.0663578,253.2615137,83.99664961,65.9313052,93.88838661,110.7356225,93.36077339,179.4769914,110.1578825,74.09593077,87.29694168,144.8613919,162.0363314,121.3076423,127.7987658,119.2073281,154.4449725,101.7007374,190.0178405,225.737258,153.9364838,129.8789285,106.6629462,240.4085555
4.327,175.0633285,Indoleacetic acid,C10H9NO2,HMDB0000197,382.7244497,114.0701469,131.9401091,142.3673784,115.4218911,165.9103789,177.1207883,96.35458297,126.1703895,136.7143692,144.5308942,173.6425001,237.8123106,220.874601,954.5051622,128.9651325,142.2953406,305.5359725,72.02989469,207.7614821,375.3184752,397.7887749,181.7980253,621.4469038,263.7424142,268.2003771,235.8100625,325.914981,187.5623045,213.3331897,325.071094,189.9315344,302.0304027,1056.437021,360.6372667,214.319579,100.6700349,209.1316887,203.4497508,444.1369295,401.2865006,97.32635702,173.698039,215.290459,196.0721625,179.4011428,291.0831136,112.5408114,324.7814095
0.948,178.0477381,Gluconolactone,C6H10O6,HMDB0000150,67.81113229,138.138331,45.21579468,69.36272138,46.27252069,79.37383147,184.90233,47.72323005,40.23644441,47.82218455,62.79131284,40.61297051,77.99554229,54.54492051,25.97563041,105.9529563,204.9323709,55.01182442,32.53842832,69.02647368,37.19829252,68.52937632,43.46280519,64.19291766,31.75561172,46.59576725,61.31154092,54.70015572,19.04358515,15.77576385,34.09198874,25.30826058,30.0566681,31.12943922,35.84542558,51.98161628,52.40676078,58.19215149,30.36111892,36.74196942,31.5489313,29.95840155,41.53724699,46.90849977,44.51346917,34.0076054,28.89482886,31.12537234,33.88919799
3.205,179.0582432,Hippuric acid,C9H9NO3,HMDB0000714,2789.606382,675.5779816,3938.42194,5793.936555,2491.55151,1757.887945,497.6020849,944.8974208,5613.084933,3213.333596,2581.872504,2731.563044,4286.74678,3191.356083,1035.842765,1911.474573,2175.858666,3983.205969,1401.15357,2404.82718,1760.869193,2583.749511,2222.912595,1518.264465,3033.806084,4287.54277,9015.407009,5330.484947,1330.536214,2569.096794,7173.461154,3585.053831,2256.122365,2986.109032,3742.674357,849.3817931,2347.412341,2889.969872,2011.221142,2239.10152,446.3434531,2143.917622,12572.51052,2561.414611,503.3293279,686.7765875,2342.2367,2115.963625,12583.81027
0.943,180.0633881,D-Glucose,C6H12O6,HMDB0000122,35119.22956,39681.35969,24543.99753,25172.3958,36412.12587,33030.25234,64162.52958,35823.83338,20196.3108,29288.85477,28513.79564,26838.11032,27877.41812,29892.95922,23626.47437,37712.15667,59023.71457,22405.78574,25607.52228,30434.60867,26755.51473,35728.03683,19691.07071,37456.97763,33694.81949,28072.7399,32982.25407,26675.05892,20748.98855,20067.79104,21470.9223,23657.78585,25819.03286,26985.8559,22522.43778,26712.8897,32398.86162,29695.88742,22634.52218,29177.80256,18444.24865,25035.07545,23423.20119,26731.46784,29020.338,26172.81239,28319.23589,25330.55501,24381.20976
2.811,180.0647255,Theophylline ,C7H8N4O2,HMDB0001889,265.4610718,162.0080391,537.5519729,799.9494906,332.8548232,146.4672491,311.6816156,116.8431582,439.2275893,433.3802216,156.7567471,526.0935908,489.0248896,825.0299254,529.599107,328.4558803,708.0483781,47.60221648,275.5755544,296.0391363,429.9103135,356.7831001,278.8357917,11.81697513,355.835511,919.7267945,507.7198482,564.0237672,416.8258457,468.9183817,809.1578176,1416.43923,1374.672108,667.1994259,1837.101064,546.5903464,705.5266733,891.6325776,246.8552022,482.9797852,84.03661898,393.1113174,968.1487446,1091.648876,203.4388037,156.4832197,1399.661935,851.0118313,203.2569134
6.364,180.0786443,Propylparaben,C10H12O3,HMDB0032574,91.32778076,15.80783245,5.356440567,17.73213363,76.80686543,15.13240481,5.445043166,2.007842627,40.61777843,76.86570929,282.6178714,86.54632247,172.6378263,75.93643408,164.3882196,442.4461841,159.1843348,110.4417978,30.46186545,206.5110962,253.6339256,108.6988929,12.95126668,125.4590661,394.9549903,119.5061705,107.5964143,151.7272026,90.62572328,56.09471121,348.1595941,142.3928145,109.2559649,177.9105034,236.7586963,75.34134582,62.04118796,65.49545243,93.75445517,124.0713076,515.745404,100.6568344,146.8713658,531.4721656,105.9329372,149.2527411,283.7360556,118.6344172,254.8147198
1.248,181.0738932,L-Tyrosine,C9H11NO3,HMDB0000158,608.4132632,528.0371485,376.8936308,1967.106109,824.0203818,117.0562594,1062.72216,649.3122754,466.6233599,463.8501579,456.2821084,510.1520141,735.745171,558.1715137,746.0664024,470.6715761,589.2892848,297.8528452,381.303094,551.8948145,444.8558957,546.478501,240.5796713,615.916118,1853.992009,1044.02585,1379.965269,464.5184249,550.449442,563.8807118,788.2502239,440.1137119,582.7066447,657.6953105,587.154513,650.2409881,447.0583762,611.2805067,822.4423382,835.0234786,1847.110622,774.4137144,708.3910464,720.3819115,1192.272085,772.5341103,729.1250535,613.6938024,869.1799563
1.379,182.0439901,9-Methyluric acid,C6H6N4O3,HMDB0001973,43.79889129,100.9853628,134.9908664,276.1355834,127.2577145,42.28249952,86.55952984,17.39969124,386.3185467,183.4980253,60.19399891,129.6210112,166.3128694,465.9467232,109.5724354,48.72904059,182.2949745,7.250356356,81.40232422,78.22366254,123.6907024,128.973973,257.0404892,8.338633741,65.27126395,101.7166874,129.7429128,62.65605496,102.0974894,75.96629425,68.67914102,138.3336038,209.5834491,161.1029122,321.4638542,249.8995095,281.8551825,244.7280037,102.6208796,232.0088853,21.50895944,94.27251789,635.1238231,142.3137824,33.94368228,47.21494161,266.9025908,168.8187778,48.0109016
2.691,182.0579088,Hydroxyphenyllactic acid ,C9H10O4,HMDB0000755,265.2807921,482.4179433,598.5347674,770.357373,341.7450709,407.3921333,520.9684846,326.7054609,451.0836365,384.3989967,353.2127259,539.4221212,444.4643865,341.952583,377.7119167,365.2811346,497.7744087,272.5180671,301.2775862,246.2126016,433.3304148,276.6629216,210.2453949,151.3050701,348.5209573,613.4169614,533.5045856,484.0748894,313.8932203,285.4891167,208.5798047,214.2464283,253.4248214,245.5296764,333.6754425,396.9881843,420.0367559,347.3605134,519.0909691,343.5496565,875.1116921,402.2234631,488.7796165,348.4071668,440.478218,401.1521458,475.7812992,285.9766021,284.2644954
1.362,183.0531578,4-Pyridoxic acid,C8H9NO4,HMDB0000017,13.13153567,11.24434722,12.57093627,61.04024939,15.29124092,154.4135333,28.72571148,13.67415039,12.50772474,13.55707615,22.86053487,10.23845085,22.1358151,19.79578063,27.6728052,9.991694505,10.5766687,70.49938111,6.751869532,9.563713411,21.79264323,13.20236644,72.43106235,12.34795186,7.798005681,8.680052442,12.9204522,12.42789925,11.81450402,10.858604,16.71727389,13.20435642,14.62830906,6.890716939,12.98024659,14.24207898,7.118915811,10.42960578,13.56927376,19.89733519,24.74519832,3.898848906,6.231617235,10.49953855,8.359791796,9.291398807,12.20361913,8.966874232,31.69229051
4.654,184.0735589,Vanylglycol ,C9H12O4,HMDB0001490,4.220666942,3.841888633,6.195588427,6.373858894,4.430864236,2.890231351,1.893579062,21.68637354,3.256606302,8.309236215,2.787441213,5.53709427,4.045636922,2.961587808,5.237682486,2.209791856,8.853432863,13.25927171,2.822361789,3.029648109,1.791596043,2.469025395,4.043622638,5.191600087,5.085017673,2.606108027,7.280608851,5.047805338,5.708647421,4.179666595,2.134267411,3.092178371,7.933903959,4.245741886,2.972699384,3.62516542,3.21660126,6.192953228,5.098110376,39.8533377,7.130432085,2.111406839,2.047952214,10.09125236,8.368225925,22.97461335,4.798942808,1.099674593,3.319452002
8.754,186.1619799,Undecanoic acid,C11H22O2,HMDB0000947,17.87423915,45.13096068,39.80154909,110.3727422,14.35461134,14.37380899,93.19845706,17.08663394,10.65433115,83.83775031,24.49594391,26.09922535,13.54077109,16.22124236,32.27736109,31.15463688,16.4886436,17.27075821,30.02079632,17.70275214,15.98577114,23.54648039,19.887502,37.66574144,24.19852559,22.63593053,14.71463057,26.01519755,36.79557229,34.66414698,28.70974681,19.02190109,36.72758446,20.87677282,25.98883848,16.71025418,21.93526595,15.0774609,20.81057902,22.43504565,17.51492249,22.84007409,20.60299805,22.43566625,27.73027219,25.21300325,28.18523527,42.82344478,22.67842213
3.708,188.0143294, p-Cresol sulfate,C7H8O4S,HMDB0011635,37320.23847,349.6199711,74442.18567,25090.88171,3446.855748,88614.04988,2791.645546,446.1442989,57407.37412,562.7454873,5343.0871,48648.01235,21788.12373,66615.46552,7300.536295,6921.505737,11767.52982,102790.2971,33468.93247,40542.06094,39922.38902,37274.12938,72841.58909,36720.09847,34748.81758,37599.98308,23468.078,66331.00139,71069.25417,80779.48965,47157.44735,43992.10722,20008.87037,21003.91013,63792.08815,22833.96859,5263.3575,11080.63405,34060.17004,29780.18631,1343.786033,7752.074002,24925.17738,5961.026356,2412.686828,46064.02035,4453.073675,39934.09772,41950.08794
4.186,188.104859,Azelaic acid,C9H16O4,HMDB0000784,576.383054,679.520895,558.0034045,621.8961038,733.0982461,1292.459848,1407.166827,552.4344761,865.4087473,579.756562,819.8359452,780.0280439,1430.937722,509.6307365,1661.154908,668.6810259,1434.78941,1513.840546,887.7571169,1315.628967,1259.940564,735.4752565,584.4836858,1365.367474,2228.151438,856.9836214,964.5423692,1474.345488,872.5203928,1739.469789,830.8768245,773.1471661,1177.125442,1187.61964,558.1798241,659.4284013,603.1421284,979.990144,2315.698422,623.8024873,1272.636166,946.6512106,950.4812221,902.0073845,1019.821217,1595.130079,689.7325204,629.1609969,584.0991934
1.474,188.1160924,N-alpha-Acetyl-L-lysine,C8H16N2O3,HMDB0000206,164.9716548,15.7535236,9.204151495,7.753684719,3.693204234,4.243756022,2.311605419,11.46185556,25.15834013,3.419646855,2.692227901,2.478543269,4.463145252,1.68332487,2.627577736,2.150147102,0.611674604,0.347220459,1.836618739,1.268414452,42.49453608,30.9130744,2.661583969,18.50828608,24.30847204,75.17445368,202.220869,8.815485071,6.353928635,34.1542538,12.88759818,9.507680306,193.7700805,32.34302164,5.541161407,5.159141655,10.35348017,6.471727356,10.03952643,13.5475966,198.7377071,37.87754998,10.62623168,133.0731272,23.13610488,29.94639594,13.4061699,30.2554161,227.2882739
1.79,189.0095784,Lanthionine ketimine,C6H7NO4S,HMDB0004823,10.87106727,30.39419811,41.43664477,47.68581485,15.28438516,7.142055901,8.955903761,13.0407782,62.90075961,19.65897722,153.5707162,22.57456756,10.11765057,26.80058002,22.47555776,54.19847399,6.978164752,27.97246021,7.534330991,35.53632784,45.21754568,22.78553601,7.795300424,45.68617634,8.534423923,8.266119172,13.35897051,27.13357797,17.88036842,12.15876918,9.978391723,28.38550675,35.67171033,21.52236445,14.62621232,25.11446841,13.95779436,17.28113006,41.49368705,50.6811207,81.39266425,32.40295731,39.72923721,59.85686959,32.88603167,9.612317438,60.24249245,49.24368017,8.518258394
3.158,189.0425931,Kynurenic acid,C10H7NO3,HMDB0000715,8.124368345,18.29940728,8.85543732,20.12514224,8.197942903,9.711906254,10.42456432,9.698832858,8.264925502,4.945999859,5.433724057,1.105665827,5.442283957,4.754700032,6.347107334,5.841751123,3.405371157,4.906955227,4.435384984,4.806907925,5.507501037,4.617942182,3.226691848,5.24698712,11.58535106,5.020433048,7.172827802,6.992031721,9.535600218,4.419677792,11.83008376,14.65530409,8.91274711,12.1712451,13.59596905,8.013980672,9.998123195,3.453229306,18.03755234,5.998395231,30.20848009,6.465544533,11.61213188,8.383943282,7.008571429,4.994567388,8.806675802,10.30844268,5.355348497
4.901,189.0789786,Indole-3-propionic acid,C11H11NO2,HMDB0002302,527.3812087,805.2355304,219.9917155,335.6980351,1146.911855,779.7122363,3.362566758,421.5179393,593.1199464,354.9369714,1290.462178,528.2586209,295.6091357,291.6697268,779.9402976,776.3566982,462.2992077,397.1901311,674.0337957,1667.602187,696.5073659,380.9731416,145.713678,807.3355282,849.6266967,524.2565344,688.9823937,397.241187,1606.565011,382.9111478,1325.704389,1494.95708,968.0143012,393.9554342,172.4160498,322.4487435,258.941298,956.2233672,1907.042863,686.2449593,1003.622904,1069.635229,722.0132301,400.0464292,958.365818,101.6285735,1284.083691,290.0588298,527.7908073
3.141,191.0582432,5-Hydroxyindoleacetic acid,C10H9NO3,HMDB0000763,10.25304674,7.90282864,21.39918749,37.02802691,12.62357604,15.72582622,52.77234252,16.4528101,17.34758598,15.82333869,14.21586696,6.157100696,15.86250188,15.51068166,21.23772106,5.163169395,13.27886273,19.05194398,4.242999132,12.63161962,12.41921624,8.596057813,9.379998276,4.884542627,19.5311857,16.13409014,23.17069138,31.49265224,39.64720293,38.20279661,27.26783353,24.34239115,16.56691236,21.95538947,20.88974243,24.7397444,24.18666799,14.33011042,60.7531554,39.17044002,51.83350091,28.90347657,36.22650151,16.96906815,41.72030812,7.086672387,20.26659073,17.84888384,20.19599003
0.952,192.0633881,Quinic acid,C7H12O6,HMDB0003072,28.67355041,63.37645563,82.44401837,26.03822883,34.8739094,3.605993314,34.70433853,7.896143901,143.3289942,84.59216772,13.35561411,30.09784947,98.03318797,53.68420944,38.52378889,38.28456291,166.8358136,4.784634595,48.94739424,16.80981439,21.66843683,89.32572899,89.82830424,4.987083617,42.24552105,49.21030055,64.59820185,15.30895128,9.36074268,16.36415661,17.61827195,68.1070527,25.54868161,13.85149464,139.1187391,153.4867249,146.448344,151.7912246,4.454925952,67.81392287,11.35680951,17.67919689,152.8494127,92.49408094,12.15931467,4.302720748,161.3413746,27.68878989,12.29276808
4.346,193.0738932,2-Methylhippuric acid ,C10H11NO3,HMDB0011723,383.5819053,119.5395172,140.9382549,148.8587883,115.9319714,168.7550523,177.9042371,97.07452516,131.4083108,137.9161088,145.9951367,176.1454301,239.4050163,225.733904,960.0239306,156.9093865,142.7889455,311.3342589,76.41296403,213.0716265,377.7106064,398.7145952,184.7493359,624.4762227,264.2333242,269.6329638,237.5256626,330.708413,190.9445705,214.2167156,341.0725154,200.6007835,302.962111,1059.761359,361.5016893,215.7463495,102.1615596,214.0038933,206.5752463,451.9365232,409.9764017,100.6934945,177.3411778,220.3647661,199.6328097,180.2626868,294.7632007,114.875627,325.5160099
4.497,194.0579088,Monoethyl phthalate,C10H10O4,HMDB0002120,7.378616215,11.78723272,19.97266915,6.741635811,1.80009137,10.1996329,8.867403554,1.59685575,4.770495445,3.325769688,2.582714794,5.915715234,4.316378277,7.476104582,21.95303483,4.367656647,33.57556254,4.719807508,1.141564722,2.129297513,15.75507561,6.583722964,12.32986194,2.019714358,2.853620195,5.272359783,30.38208662,29.71817902,1.310452437,6.747490638,3.924470057,2.311368199,96.04291812,4.06161577,18.98567501,4.024007483,2.764696323,4.637375811,6.641982422,11.48384086,1.452445852,4.995903673,5.625989197,8.790302245,27.12004848,9.20755163,7.941742016,3.257348649,3.507467661
2.529,195.0531578,4-Hydroxyhippuric acid,C9H9NO4,HMDB0013678,35.46121594,9.106211713,55.29946959,657.3143541,60.53246177,31.36419905,107.8360701,31.85231591,34.40286093,520.3035395,193.5896613,133.7993275,18.67307326,31.53217328,64.98320489,101.7060942,186.1596005,109.3503663,20.15258103,22.21159022,28.93736132,56.2544148,50.78503151,44.69979201,72.44643638,56.47522053,339.5802516,29.75749279,31.76324723,47.0496697,37.71534457,61.02028579,168.4038888,84.81294293,120.7573434,22.30555119,304.3351381,93.87638746,104.5493661,158.3438523,46.25146019,103.8108225,384.8206524,149.9441013,37.25847962,15.56590721,240.9167328,39.0460609,64.39009608
2.463,195.0895433,Metyrosine,C10H13NO3,HMDB0014903,1.434707598,6.619959935,2.285175737,1.945894914,3.135135245,1.697416501,1.805395637,9.953237636,1.425831918,4.517796992,3.282982226,4.166263571,4.422377182,2.770180156,0.825745681,9.555717007,1.90280801,1.233042981,5.697261247,1.150855647,17.86131686,3.909063847,1.778834032,3.134159485,4.289212175,3.880286519,3.665658147,3.02889511,3.796746451,3.275108117,4.370588513,1.138774291,5.640753533,3.07308623,4.018546111,4.397516399,3.110386865,3.937444608,2.970766957,3.940823913,2.23466839,3.262785755,0.97830535,4.379226743,4.758779158,1.000195618,9.456476005,2.510872932,3.768283828
1.205,196.0583027,Gluconic acid,C6H12O7,HMDB0000625,45.53947157,295.2551833,62.78186947,22.35173053,47.74718713,50.66176595,111.1676652,29.05978737,12.72739559,45.90580784,124.9830712,81.70750451,33.97594726,57.2809995,54.62243112,62.77040649,202.6798629,26.83631337,25.0072877,54.89306437,81.97516529,56.42065748,20.02831863,30.49156232,28.40744116,30.16722969,12.63897442,14.21882604,28.96242227,20.77133053,14.38084448,13.57555343,12.54300294,19.60230323,43.7383738,38.59320354,36.79230744,218.8655693,46.87597723,8.865892006,24.02291108,36.5341254,11.76948889,14.15262603,31.48181587,36.9492313,26.13134597,53.25323004,18.88929878
15.861,197.0324223," 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate",C8H7NO5,HMDB0006955,605.9530722,723.5545732,658.1509679,288.3689454,720.6128414,674.6696268,688.8834142,552.8058783,496.0666857,698.6137395,874.4998005,708.7648031,961.9865882,966.0018042,1256.732734,976.1066825,844.0926265,420.3629518,825.2773209,683.3639662,1098.177497,793.7134501,653.3866906,614.434302,609.4629392,736.7673439,700.1194609,770.7672941,1014.406724,836.7255169,525.0151515,836.4587287,704.4824571,744.5289472,650.3703578,635.7151358,566.5733664,872.2123648,656.5975482,818.3445854,346.0162849,666.2141689,896.3181465,895.6863832,1002.318704,676.2652847,494.2056117,570.9138153,848.4108324
0.984,198.0752902,5-Acetylamino-6-amino-3-methyluracil,C7H10N4O3,HMDB0004400,57.98469659,50.54728743,64.35884743,39.58597172,98.29975218,44.53057877,45.46720279,14.32844647,172.7513269,99.16441886,23.37569401,49.72958714,122.5346429,225.3823783,35.52774554,91.06893548,250.6916527,4.710488301,65.26199416,29.15853885,97.14088215,126.7041688,90.82420882,2.516664579,47.59543771,46.61148503,55.20888389,51.75299,39.41066712,43.65041271,135.6697092,82.42935029,101.6026556,79.14822638,121.1649901,130.4354874,112.951373,102.4871907,52.83009188,112.7217944,9.406064208,83.79734953,264.2275207,44.16043802,49.62747699,15.76009351,131.0681867,87.47065799,36.33363628
4.158,200.0143299,4-Vinylphenol sulfate,C8H8O4S,HMDB0062775,80.81641203,266.9183546,66.02674598,103.2852354,244.8007564,63.90961712,113.2997938,43.66624814,406.4687972,210.6208706,190.7429214,56.2759049,135.4481516,510.7623662,69.03344989,219.9582792,133.8661888,47.36041753,264.4613003,90.40210942,337.7523076,50.63697935,484.1620099,52.17545815,88.22292708,168.311649,1195.328521,109.0220117,96.69340407,181.4594735,35.58525936,572.9654044,109.2151037,79.33293557,66.07475931,258.9846537,773.4161389,175.230917,132.0387952,206.760668,183.8040868,521.1229188,387.4682552,2530.441089,58.23652897,63.54856676,116.1172514,86.92103814,2075.154645
5.98,200.1061964,Hydralazine acetone hydrazone ,C11H12N4,HMDB0060606,1.805432441,1.585810665,1.149623359,1.046566517,1.691959204,0.493997343,1.60772026,1.884999017,1.498258737,1.405731736,1.148075792,1.349299135,0.994055978,1.765579402,2.247441426,1.662684982,1.502351146,1.326077021,387.4417101,671.0458593,205.3023189,731.6682339,33.76913865,3263.922848,1.742900327,1.28788252,1.752465187,1.521967809,1.80258491,2.042543601,3.191009033,1.915524271,1.431127385,2.248706185,1.626132735,2.106029563,1.783977302,1.133115399,1.663901589,1.658590944,2.861297234,1.67684259,2.451293391,1.308715506,0.835421224,2.413757305,1.178284989,2.092760385,1.993268217
9.5,200.17763,Dodecanoic acid,C12H24O2,HMDB0000638,366.1241807,912.6939737,702.1309564,1218.173724,905.4164388,1038.764318,1403.305593,1902.353437,636.7988798,611.6378372,922.743178,649.4161257,1241.126106,494.4021954,424.3382344,1449.721086,3038.91495,757.7434799,748.1524903,520.020048,490.180869,464.4759047,657.0487848,799.4894966,492.9606475,402.2143276,654.3260146,680.8518723,625.2627577,433.2640512,751.2993367,753.800418,865.5433425,1039.136858,1458.733552,929.5387488,638.4313022,428.8801345,412.9737451,905.432461,896.895289,460.8341158,319.7811058,667.584382,984.5323386,459.915043,650.8836183,544.2819116,350.6694828
0.793,202.02998,4-Ethylphenylsulfate,C8H10O4S,HMDB0062551,1229.818858,646.606095,615.4180795,835.524325,1027.890102,600.2051632,1072.741466,1270.575987,889.8081033,1558.140208,1273.814076,1008.183308,1104.333803,951.5127178,1751.379673,1021.945315,695.8892422,463.039017,1468.233116,988.0249832,864.6718506,1232.184703,440.7724461,1093.632836,1286.22535,1302.362368,1453.035293,2105.519191,1413.66054,1789.911295,2208.794406,1430.118003,1488.297175,2108.497465,1355.77223,1114.424789,1769.93501,1388.371856,1774.67643,1885.270202,2308.121803,1848.548048,1702.802289,1440.954402,1606.610361,1286.605625,1406.980131,1370.789784,1952.260733
4.731,202.1205091, Sebacic acid,C10H18O4,HMDB0000792,111.0799339,105.3915441,207.6797945,135.1567832,109.1931171,121.4245315,752.3138125,132.1064512,97.02050564,133.5032599,149.9797411,98.320285,46.68522889,147.2737978,305.1083634,110.0170372,105.6237931,177.6981803,97.04347251,132.9487835,135.255912,114.5710175,104.5078178,139.8407138,168.6764551,143.12369,182.0156862,148.4678616,127.497755,138.9043792,134.598794,140.6107247,107.9981541,151.0631914,121.8536909,130.8822698,147.607874,144.1721085,174.8082804,139.821653,196.2913053,147.6219555,158.4313647,121.7481681,133.9238864,118.3178875,108.8113194,150.6907291,86.28905386
3.642,203.115758,L-Acetylcarnitine,C9H17NO4,HMDB0000201,40.56616123,45.61896804,73.09719019,67.98518686,38.05356666,53.31171953,98.18180988,23.15637311,53.91753328,45.63062894,79.24238823,154.0565219,77.71143021,46.78710711,61.64563325,99.75543297,92.59534308,28.06889802,52.33811286,18.14123217,140.6412714,48.72108083,74.50854032,15.69005077,22.65186098,83.08916844,78.9135967,19.44386789,12.02401705,30.43123301,15.15901565,19.23247224,27.73921613,19.54381019,32.00904234,44.34875713,34.59119007,49.22167119,29.40807589,25.61477514,43.6599899,62.38475523,29.36953907,25.28592929,53.03638044,28.25070786,21.79016122,21.4170732,32.481568
2.624,204.0898776, L-Tryptophan,C11H12N2O2,HMDB0000929,8183.470393,6503.982739,5495.801557,11274.14037,7037.48225,5269.86419,9245.417482,7162.081026,4918.982047,7291.582736,7289.600603,8361.399978,7882.572023,8613.087212,9511.471669,7782.817344,6301.951636,4777.168434,6774.02415,7141.967691,7207.259677,7179.777244,5733.133576,8408.255977,15434.77864,8849.895746,11187.9556,7345.544877,6911.084811,9028.690477,10326.88608,7550.16067,9478.065711,8633.842744,7155.185045,9477.162061,6848.709152,7836.463096,9591.648376,8689.975537,13874.11617,10494.42406,7565.123764,9824.897939,12236.89879,9574.932887,9804.723402,7232.049587,10398.25204
3.857,205.0738932,Indole-3-lactic acid,C11H11NO3,HMDB0000671,370.6652094,464.7000421,896.9727796,864.9479919,357.1156885,397.0217158,857.4819765,293.3824185,600.4653099,516.2862735,727.6193363,734.8605722,413.5969741,732.4870803,522.5149024,521.1153437,438.6105433,483.4507307,381.4375427,524.0218571,1128.862743,419.6036367,444.6334207,331.1255108,442.5463202,776.6813113,553.2801407,599.3373223,457.4920121,382.4846264,380.8063973,398.4670361,518.4559913,319.0921739,393.9295108,585.8153209,546.6912479,592.7849245,608.7374733,518.2543686,796.8101651,543.9426231,719.8693334,548.931174,644.2559525,352.8629793,554.2653929,289.1474931,389.0885154
3.732,207.0895433,N-isopropylterephthalamic acid,C11H13NO3,HMDB0060608,12.7839321,8.766784287,18.22999549,33.31998223,15.20604285,14.87890507,16.65948788,14.06945239,10.68668093,14.47637622,9.03797073,8.975821437,8.55847115,5.195363896,8.561748878,6.52725115,14.4203652,7.890223929,7.120123932,12.94489952,2.599166331,12.65647766,5.197662093,7.274510082,6.876993583,13.04505241,10.71671137,7.685857363,12.80408001,12.73997507,5.451387415,15.24644695,8.195011854,14.6891666,9.472705559,12.82201063,10.61429678,14.88089847,19.10286741,10.84152385,16.51912261,14.77961452,20.33550828,12.15322072,12.51042394,14.89552599,13.33458916,7.477550575,5.183152975
1.76,208.0847923, L-Kynurenine ,C10H12N2O3,HMDB0000684,70.93765839,61.39699106,156.282361,167.3592589,81.78891504,89.91029943,115.1461923,76.08429439,68.7667567,95.03446248,147.1216481,113.7991208,111.1214445,83.21509422,130.9110139,122.0742305,91.42829169,110.419588,78.6397557,96.86732666,159.7820212,81.09263456,83.41022987,75.27935868,72.73589608,114.7864327,112.3434,106.284441,90.13872482,84.0784332,71.51119222,73.49540229,109.0810176,81.47483976,102.9945182,84.55513054,83.32964922,94.76297948,115.2752748,157.9598159,156.568391,84.47287125,108.1422582,117.0481556,116.6271803,69.71100803,98.13677223,107.7827629,102.3840023
2.911,210.0752902,"1,3,7-Trimethyluric acid ",C8H10N4O3,HMDB0002123,11.75785747,8.646887744,27.1679753,16.47182419,12.9161377,6.61780963,7.657856559,9.089126962,15.94090494,14.1671097,9.296404215,13.3860352,25.05156225,26.52499265,25.47010205,13.76891487,26.41276009,9.131300806,27.38689266,11.1406141,20.7055602,20.25824622,75.24656969,10.45939261,16.45252828,21.02172263,16.1777426,16.68205543,15.75722527,13.58655442,13.7252424,26.98773698,30.83519254,11.55074918,41.65445512,17.00670012,26.6307912,29.60938501,10.61278298,19.71324732,8.774446666,16.44883822,23.16538101,26.91560411,139.4168827,9.942182782,40.97633447,23.08500747,11.52729864
5.976,212.1412445,Dihydrojasmonic acid,C12H20O3,HMDB0033601,19.64368085,8.552677594,10.24361113,23.86701192,7.05332906,21.91032889,4.391575696,28.81854361,4.263795546,5.420213918,11.03098952,16.46277875,12.57970865,2.18999205,58.02670155,6.84703956,112.7940396,2.945758169,7.909983702,11.07994034,3.770965321,8.929046052,21.20862093,9.247308912,6.400159286,24.77396742,125.7262587,21.35350435,6.686757469,34.61025763,12.52804013,29.96235928,22.6056119,6.590184258,9.716488576,5.89642603,4.087136086,11.40237699,3.082221477,29.72246638,3.549100193,12.68515394,9.609966592,11.42524727,20.14697013,13.2217773,16.12241988,10.81228611,7.591120337
3.226,213.0095784,Indoxyl sulfate,C8H7NO4S,HMDB0000682,6770.733147,652.9388953,9015.658336,16662.37171,1186.029594,8362.844964,9294.184607,2008.752667,9947.639947,6171.579137,18972.83152,7849.259442,4867.120252,4894.984109,1327.96995,3342.202969,5633.524335,7115.502584,7413.75205,2711.146402,7532.679986,3912.791807,10833.32978,2383.331775,6408.48573,8218.031458,7291.432678,1881.28807,7484.12005,6811.758976,2746.83171,2847.383386,5770.852502,3373.722503,4401.228854,5220.865941,4344.0991,4828.295366,3774.616318,4280.293294,995.1793765,1314.249252,6326.937821,3349.840121,2911.191564,2755.171378,2489.89063,4496.754419,3572.628746
7.607,214.1568946,3-Oxododecanoic acid,C12H22O3,HMDB0010727,46.88271159,40.08627971,19.96557453,44.2833896,50.02083274,18.1248678,30.54050797,13.11238767,83.08250238,55.72820796,69.13899379,24.98883706,56.58374879,26.20802169,45.37652845,29.29277336,12.7449342,29.13239184,49.66151745,20.00337795,22.11077801,19.65023436,13.49839879,16.68127518,13.12617044,8.187549522,103.6693073,14.96194257,10.3428519,44.65647039,29.45828994,17.22883782,45.75581082,13.6226201,9.626849934,14.50601846,40.1063319,23.50765001,16.39533943,8.952364347,35.42030373,12.85007645,13.06567186,21.70791407,17.58400325,22.03174666,29.16082489,19.124741,14.79551693
10.063,214.1932801,Tridecanoic acid,C13H26O2,HMDB0000910,41.11931337,56.41652859,45.34416629,43.30357747,53.7460824,41.54032964,79.10967263,49.95839901,35.87334404,42.79244874,53.21446921,48.81235388,47.38916326,92.27441383,48.99698048,53.04114842,45.41873329,42.28526664,47.7936603,46.89431046,50.26094567,43.92995874,46.60181029,53.64727388,49.81699053,28.15429958,49.08304389,49.1832057,46.76725855,43.23872589,54.83931826,45.52302513,34.1296889,51.27694525,79.85508702,55.16821778,48.39366801,42.39402446,30.69428737,52.40168321,24.16070314,29.65245417,45.48750868,51.92084888,63.91076331,28.86399146,46.2391259,50.1929943,45.42779065
3.209,215.0349209,3-Chlorotyrosine,C9H10ClNO3,HMDB0001885,11.50632033,2.948863992,11.70751299,34.27474095,11.13398057,5.175922537,2.582274128,3.79403561,26.11879567,13.24023673,10.26124341,8.943682511,15.88259382,15.55790417,4.333656622,6.577162445,11.57311434,17.54588048,5.036213713,12.10830643,6.955094726,12.51165572,7.547815067,6.128721671,13.22422767,21.80328203,41.96627122,23.20655365,6.519208847,13.5771073,35.83036489,16.02982409,10.75294519,13.74658788,16.14534333,2.877369517,10.84343861,11.25946908,9.584951568,8.746199674,2.240076815,11.82010578,46.32793241,14.94687841,2.512315373,2.541173162,11.88309314,10.40166784,56.78305183
0.945,216.0422587,Methoxsalen ,C12H8O4,HMDB0014693,33791.94632,38593.49695,23777.51387,23180.84603,35170.4113,31384.58727,62765.03066,34927.05546,19283.33274,28337.0214,27353.58585,25510.2352,26439.67371,28462.33628,22909.86669,37401.72243,57082.9535,21693.7353,24807.76011,29376.444,25605.41636,34571.2834,18396.50302,37101.692,32517.88842,26748.01325,31825.64171,25454.61234,20045.98558,19075.14694,19882.06661,22613.34929,24716.11519,26008.07525,21526.63759,25628.84697,30846.57841,28579.39746,21794.71519,28314.31393,18155.96576,24184.15966,22623.48976,25512.07881,27956.12014,25314.94897,27071.85858,24611.15151,23395.89886
7.741,216.1725446,3-Hydroxydodecanoic acid,C12H24O3,HMDB0000387,68.12004966,207.4754987,113.9623616,180.80744,132.8265978,213.2713783,124.0380456,261.0398012,175.0909811,90.36172848,216.9495759,195.0970789,170.2395759,89.28523588,86.75923738,234.7255952,160.5153715,102.4174518,115.5864418,101.063816,119.0913534,143.4458683,86.26623846,84.26241835,22.45295458,28.75975982,61.56462038,70.87156913,58.45579733,89.0365952,56.95930845,113.219309,108.0946663,46.29453909,77.92471888,24.58223187,24.55215827,20.81284665,38.20389803,47.55057652,56.21047375,35.42054258,15.87767466,49.57519804,25.3534455,66.41520473,85.78300488,92.34326805,28.84262981
3.59,218.1154237,2-Hydroxydecanedioic acid,C10H18O5,HMDB0000424,14.01470188,6.316668668,25.46397541,22.47975369,12.19042136,13.44977681,33.67178978,19.9489657,13.07678948,16.51365397,58.10588822,41.21752922,87.36670474,28.58671555,44.98806831,38.92645303,33.06404464,22.15314211,32.62931071,23.54036836,29.6574674,30.36023828,19.85882127,26.39744444,13.89128602,12.69955363,34.58686518,11.30469115,12.25556729,12.37777374,10.31213709,17.36950158,12.59931112,16.21630737,7.116623046,14.70978426,8.03825919,8.352293132,13.53520475,11.47730112,11.779888,9.339838765,16.75548778,16.97387423,12.72425053,10.96946885,15.19136855,23.99493354,13.67485852
1.79,218.1266571,Meprobamate,C9H18N2O4,HMDB0014515,76.07064105,17.24149682,4.596743692,65.74518304,30.65047319,28.66927499,28.04582889,14.43540897,19.5937465,4.759729409,5.805871062,3.94631694,5.661391652,3.628376846,11.41696938,4.859804503,4.381266019,0.966121837,8.838592374,4.427336925,17.15584981,11.70572211,10.87042803,8.153908733,23.44459641,22.63714488,63.27536448,25.16510334,12.32606687,37.86965589,44.73255681,24.65869046,52.63570237,33.00542223,19.32350691,18.02721617,15.01109306,18.35946337,26.09292283,12.46552356,97.64310467,13.68615145,16.59570264,30.39788605,72.83846053,15.23942588,10.55361585,19.76041159,107.7133352
2.188,219.1106727,Pantothenic acid,C9H17NO5,HMDB0000210,51.49885903,53.27143091,81.3778142,107.0178039,67.50245937,75.65966644,72.32199893,64.62444944,52.77116336,80.64997907,57.26892304,60.8739477,142.5535224,41.19526084,69.25298941,66.40406226,49.55910044,99.01798472,50.37201303,42.22256127,84.48350916,42.52558476,99.28458857,36.92052684,25.5578379,31.36056642,104.5415893,41.82928508,61.65763455,72.92216823,46.62770847,63.73998911,42.88000104,29.8974019,24.68551529,52.35964157,38.89433835,52.98992565,62.76930078,51.37013515,85.69438776,56.22683389,42.37660339,44.3008949,54.52186936,52.93797415,44.91341333,35.89610415,40.10483956
1.425,220.0847923,5-Hydroxy-L-tryptophan,C11H12N2O3,HMDB0000472,15.7252727,22.55855944,55.86817679,43.56111315,21.67262022,23.65367402,26.88485797,20.73001316,32.85952243,25.1940377,32.65279803,27.18556578,25.5675357,24.46511292,27.95284786,24.89494635,22.44617851,36.07644276,22.29290622,18.91922136,32.06233515,22.15620408,16.70853448,17.29356848,16.67097736,17.17742324,26.28640593,28.66103264,23.17919683,26.74068669,21.30341847,16.71107897,23.4043586,20.75007159,25.28682817,34.68553079,14.74951723,19.125882,31.25679241,36.31238335,54.80117577,23.03994819,25.1172433,23.39628773,21.21795013,12.35838202,17.049831,29.22803721,24.17873919
5.731,222.1255944,Dehydrovomifoliol,C13H18O3,HMDB0036819,7.989652967,43.40300132,49.2861829,35.92492131,19.92742318,32.40741084,30.30052138,40.13924802,24.49376814,10.71322233,7.298963721,3.558184536,9.102168395,6.345209592,7.40432725,9.235815613,7.059689846,7.442635986,5.697179663,7.182397728,9.009150915,5.592012553,17.5167701,5.027645662,13.8513541,13.3997533,16.57797725,16.77467915,17.12323806,23.06726747,24.88278449,37.02856849,19.72130947,25.74548465,37.03610638,25.66312146,23.09938121,27.70133883,38.03164189,14.44893622,45.69692726,17.33326155,14.11803027,15.87772334,16.56881623,4.72465667,15.16902169,29.70187091,10.82047237
5.505,223.1208434,Cerulenin,C12H17NO3,HMDB0015168,7.445708688,3.468150334,5.911766475,5.526162241,7.261532311,7.623648085,7.173105979,13.08620078,5.208174535,35.92914456,15.0549217,8.044337497,15.9741227,50.23324017,8.107930403,3.376068125,8.026748178,6.116486267,11.91159009,7.450287479,6.617046043,14.93191994,6.658728605,7.825616311,3.547441972,9.063601444,8.177746504,4.603927225,3.454866602,20.60818791,3.228681358,2.093049338,7.650865666,3.387872313,9.450168255,9.283803189,4.921681249,5.989092465,5.973802399,26.49912945,3.954459177,0.929949399,2.948916182,10.80408376,7.597487858,10.11126763,13.19751331,8.121211175,4.209178909
5.226,226.0702048,5-Acetylamino-6-formylamino-3-methyluracil,C8H10N4O4,HMDB0011105,12.42652008,5.011578452,3.948976403,13.43192028,0.556725145,1.889673673,2.555217409,22.41070472,1.783952675,4.85975117,1.4696117,0.375098002,4.572738064,2.661187983,1.274833729,3.675229775,0.991644605,16.29616778,0.383888748,1.735915903,1.886784209,1.666187103,0.925520362,9.953626862,2.239508705,1.560149297,3.184947713,31.3954093,1.030072468,8.808201568,0.745472034,2.565782855,0.559272172,1.611958023,2.745936138,3.3631372,1.892593805,4.579311356,2.648661035,3.861527286,9.122655156,4.731952013,11.07185725,2.536379454,8.583331821,90.79264466,7.582306185,1.943601864,13.5486621
1.767,226.0953569,Porphobilinogen,C10H14N2O4,HMDB0000245,77.11077602,68.69832576,170.2550002,181.7231903,88.792577,95.96103501,126.6061855,77.88654548,77.79257424,105.3613366,155.4483718,123.6871851,132.7086405,95.97793537,142.7944359,131.7478604,104.2904718,120.5684547,89.7427009,103.0797108,170.865901,92.01046091,90.2232785,78.6101234,75.19820946,121.4087426,119.6681363,111.4343411,93.79412544,88.90399553,73.96612916,77.44647881,111.8976685,87.76701034,110.1337377,97.61654646,93.76687145,105.7819125,123.3961626,166.0626232,171.4249742,92.61088738,120.6543443,125.4890193,126.1208852,73.49139568,108.9020211,115.5966834,108.4020414
7.515,226.1932801,7Z-tetradecenoic acid,C14H26O2,HMDB0062243,32.29089146,31.04457351,32.37910417,98.81511426,62.23554814,48.76762889,129.7987037,62.03507085,31.20225674,33.86944006,42.16422306,31.94961443,33.03907468,40.75422251,55.04440589,18.40558282,70.88936946,97.18614071,27.55565534,80.89798316,34.32229971,29.73962419,33.11247904,46.73582136,58.59973214,36.47986204,40.36457049,67.03102228,90.4893444,49.98855116,22.99780317,41.61889971,60.46016387,43.16753125,38.94645504,35.30270555,14.56934059,25.01734639,106.7444691,37.17203764,46.29611822,28.07832587,24.51268441,33.76226549,23.75142617,35.76487476,39.26874343,30.50990047,26.75092524
5.445,228.1361591,Traumatic acid,C12H20O4,HMDB0000933,157.4766193,138.160742,211.128155,637.1193581,185.6126954,132.1091882,211.2525546,124.5224749,100.6908099,379.816623,118.513528,189.9696317,168.97863,200.4927943,174.0450923,73.79194087,167.2722645,292.9214345,127.7709815,132.7927878,95.46524292,145.3590348,203.4012003,115.5596352,92.45018473,111.8063928,205.1091137,140.6590049,223.9838163,117.6527568,191.6257167,75.32072795,287.9480945,50.11724445,156.9058011,231.639771,62.73718286,335.4654934,177.7048246,187.1633898,525.5973872,106.8431455,128.1130978,124.6697114,103.1760578,86.58463999,237.031882,156.0448011,132.8848194
10.587,228.2089301,Myristic acid,C14H28O2,HMDB0000806,1381.761806,6276.661911,3206.724337,1645.082176,4481.64798,3050.10686,4586.221467,5071.839993,2332.291632,2141.818763,2211.841957,2547.408785,2839.266091,2631.774632,1654.397994,2487.557103,3018.722402,2915.37486,2466.307152,2149.701398,1568.439527,1342.685527,2088.801989,2739.200018,1159.5534,1567.151208,2331.16746,2552.04792,1670.695791,1641.544157,2631.38909,2620.768157,2771.610156,481.6163048,4709.918015,2582.776863,1741.868766,1898.865751,1428.504739,2339.39092,1799.018473,1671.311366,973.4890548,2466.810286,2589.864875,2340.080597,2084.195539,1931.740672,1368.829451
5.859,230.1518092,Dodecanedioic acid,C12H22O4,HMDB0000623,45.48808417,53.19274939,2.310537441,68.33000943,64.20500199,76.10340645,203.9775716,204.5759569,76.39391606,49.1272236,104.2062279,42.94764168,342.9275162,84.95738423,82.2140406,100.0695748,116.5800703,130.9220924,54.9625429,57.10298417,68.73561662,58.0080782,77.18119358,77.34977625,136.6949874,62.09215947,43.48258501,106.2046589,51.11528283,76.34857459,61.09608091,69.38304307,61.45074039,118.3924795,96.75486231,114.7350764,63.7675056,79.69609506,120.0461939,68.5118765,93.28513008,61.47348016,43.59289881,62.38267084,68.31994319,126.1510923,52.17667833,73.73510098,48.60717402
1.912,231.0201431,Paracetamol sulfate,C8H9NO5S,HMDB0059911,1.339782973,1.191401685,18015.35997,7342.278998,2.82667578,2.715653704,3676.237168,8.937801362,2.285640628,2.152300711,9.683441432,1340.203331,929.4123891,15.15546678,6.626934067,8544.348872,3.405624357,1112.850342,10.49241428,1.202413347,1358.468213,1.06151755,2.038196482,2273.265227,2.332674127,2.483452513,3.048740333,3.462763228,1.018183985,2.380903985,2.990619461,0.896314253,10248.93318,1.670003238,112.3800133,2.369030951,1.568194461,115.9605292,1.823188854,1.889881195,8.487349843,2.771718879,6.496745989,1.348148619,1.967023292,0.920988087,1.07834549,2448.182104,1.1128262
1.263,231.1106727,Suberylglycine ,C10H17NO5,HMDB0000953,5.041165882,9.929813205,3.275411329,2.666261016,2.317452847,2.908208297,2.163524412,2.465284295,42.33301584,24.56650101,10.75818743,8.894732398,5.676090929,6.322802374,20.39132125,12.40733217,9.292256585,2.683821394,6.824205216,9.770374045,9.165056426,20.38309034,13.9315641,14.20818186,2.563065283,2.660601834,10.90101192,15.62127708,15.45225379,28.98615375,26.57692411,29.21914167,24.84268022,10.2831833,18.15524227,15.99412699,31.58505085,16.57498259,31.43474475,15.15018711,132.5857308,30.0761737,15.24918904,11.58916568,25.27832725,2.131877187,2.857219393,19.62332978,26.38856874
1.303,233.0357932,Dopamine3-O-sulfate,C8H11NO5S,HMDB0006275,7.812371839,6.943417427,8.289211262,33.35227913,8.297956777,3.332097628,48.35703296,3.187184807,14.25960491,9.868625306,34.03893474,11.97622111,27.84065299,7.943639722,89.06059327,19.23840163,114.4231016,4.685993125,4.440846662,8.465448155,16.40911512,15.68223473,6.035478464,11.48188323,23.85634555,21.81131837,17.46218369,4.089129058,9.928878815,2.520930201,3.839792831,4.689052449,2.194055585,1.792801829,6.21650315,10.53199052,6.137027819,10.99308453,5.245110138,5.378275085,13.66503906,5.925116859,14.69125961,24.85112662,6.925064755,3.198329725,3.168158575,3.715853056,12.11912436
4.877,236.104859,Carboxy-ibuprofen,C13H16O4,HMDB0060564,12.00397921,11.3141873,8.285531852,12.75910285,16.13892379,15.54352924,8.774141932,10.22559237,7.804660597,14.51732419,13.48410079,13.76552941,12.98624387,11.53871421,16.2736436,13.0889484,11.61597533,14.1025065,22.01041852,10.89176186,13.52291217,13.15810901,27.14963085,13.31153333,14.72234048,15.7657184,9.696652608,11.92963449,20.86691244,11.14150677,35.15618376,10.3968304,19.41972971,23.80973253,11.09212493,11.19165305,30.97379458,13.93372198,16.93552202,18.41775304,30.88046364,17.78238602,42.42680999,27.92039989,23.50461493,18.44259504,17.8356082,28.74423102,9.886359474
3.773,237.100108,N-Lactoylphenylalanine,C12H15NO4,HMDB0062175,49.42083747,24.66003571,93.16927844,68.67414363,37.43407416,65.88007069,117.0605781,27.90804911,67.13565446,46.34724091,102.3472724,188.9183612,114.7936426,44.34340984,74.65109556,131.8670204,118.9312464,36.84210464,61.68915442,26.59769893,140.4885179,70.40478908,68.52323076,17.15494409,27.232218,68.70166264,90.8039224,21.82131631,17.25306153,20.43687278,17.51272003,18.89099926,23.27963019,16.56185459,26.28640741,46.56198495,52.52593781,61.26998742,36.97670646,29.18013319,38.60874959,83.65725082,24.81963723,23.56726152,29.56927226,29.0138502,25.94357708,22.37214938,27.31135633
5.816,240.0997736, 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid,C12H16O5,HMDB0061112,2327.131955,652.2174506,564.8895924,4961.544775,161.8591643,761.0489834,810.9591015,3560.471413,607.9581735,992.6791017,401.0064995,154.6163254,1015.929365,1718.257041,527.4084559,1363.708215,454.65428,1803.541765,548.1630266,488.0926358,279.8729449,1002.771075,189.0075045,1546.468218,501.952503,727.5029937,442.7788788,5075.665093,405.4423622,1600.06122,110.0570093,263.8970167,261.0433624,227.3604744,939.1081392,1216.445408,365.5896081,637.4764684,1107.838578,446.0052929,1391.191625,1071.273553,2068.641297,634.2600855,2397.61652,15787.21431,2242.074573,508.7174871,3381.806139
1.703,242.0902716,Thymidine,C10H14N2O5,HMDB0000273,1.346857659,1.25084152,2.169273824,121.8202905,41.18504513,40.87784324,35.43224787,86.4314481,1.837912539,1.465471613,1.557250094,1.527102176,2.801236281,1.43495562,2.395940113,1.892028672,1.553647749,0.96386744,1.423323716,1.376544688,2.126110036,1.42813774,1.004610142,1.798121853,1.851011542,2.745731563,1.374353148,1.298935769,1.525498509,1.386645066,1.360972784,1.33760145,1.587699927,1.885383484,1.484560256,1.611054765,1.641540028,1.655393594,2.209427859,1.604242454,2.469842986,1.848965705,1.881209216,2.6113418,1.709100934,1.267555921,2.65887466,1.62254127,1.965365939
8.468,242.1881947,3-Oxotetradecanoic acid,C14H26O3,HMDB0010730,92.66763819,223.5923529,123.6563817,167.4553415,161.0767878,212.1817592,146.4931218,240.4860616,129.1644042,95.12078268,297.3263492,250.8499692,201.2752294,133.4317907,91.64683983,220.5928436,245.7408336,129.3575253,113.9231468,141.49838,102.9490609,238.1789791,68.33061181,100.4178911,5.387893177,18.66320183,86.28362948,77.09401522,54.59041942,95.29508524,50.81202437,124.2359341,109.635601,27.32176137,71.85366608,13.58380942,11.7087566,16.97234041,25.97825733,45.91942817,54.93474489,30.83711582,14.7993062,54.34206832,18.35480936,68.06978081,92.67512467,112.0516824,24.5800021
10.933,242.2245802,Pentadecanoic acid ,C15H30O2,HMDB0000826,206.676921,312.2976207,330.2239324,372.3469407,170.1536868,222.5625117,931.2286199,242.3459886,151.9218097,292.6225572,265.2982295,241.1910727,297.2143563,881.2241948,254.0174318,367.6549892,188.4399592,238.3719868,231.046279,226.0552969,280.2849117,225.5629099,256.8465643,273.3838831,263.825794,214.8320163,279.5018698,333.6211236,286.0376618,206.4656573,292.3186514,187.7338495,352.1506813,214.1354418,467.7856153,253.3362343,220.6363481,199.1345885,180.5113023,245.3818718,151.4330401,269.3640954,151.4319949,221.1404402,296.4826651,229.2454488,280.1414538,257.7448289,175.2991142
7.042,243.0855205,Cytidine,C9H13N3O5,HMDB0000089,25.99020138,29.22024949,24.85457693,23.44423463,28.37050981,21.86262487,25.69590931,33.13667633,24.11619711,33.07277675,31.93436302,29.05961175,35.00219258,26.81500029,44.38099252,37.30246503,18.32352891,19.15148908,30.54769927,33.85553588,34.97034365,38.47751615,27.33260214,32.55516631,30.95313727,26.35295571,24.35381354,28.4480441,34.58210675,28.14394094,29.10444972,29.51132818,25.97090936,29.86178861,20.36177785,28.35893454,31.26402914,32.13753729,30.16016825,32.18105982,30.27969256,36.32654204,33.75631544,25.94038394,27.98538841,26.70099873,28.29387193,28.13510002,28.32584885
0.984,244.0695361,Pseudouridine,C9H12N2O6,HMDB0000767,670.9127005,652.2783853,448.4717137,468.3102278,643.8090989,405.9934994,570.4576416,540.0808228,791.1586749,660.4959373,432.9349786,471.923604,645.7438745,460.6850574,572.8995631,565.2493699,535.6912028,428.2423035,467.1010492,489.0655777,498.7860019,550.2301575,435.6758058,756.2667375,636.4884826,383.3421698,403.1829071,559.5357475,526.5624459,684.0778026,755.1409349,539.3734883,838.8871476,491.8440057,477.445198,535.2330916,490.4070268,407.1197975,980.5246783,641.7159274,855.2836187,450.6764654,634.6665858,507.8586711,378.2423562,770.5760044,720.5568059,555.02125,475.0503747
8.999,244.2038448,2-Hydroxymyristic acid,C14H28O3,HMDB0002261,40.68589758,139.0419468,98.2715954,98.54503778,70.18315548,144.6875641,87.62583397,134.0158375,89.24079212,52.7310053,96.31506734,105.5046813,66.06162725,54.86940872,49.52899351,87.76411895,82.47609905,58.59918678,59.85506134,50.80428299,50.29249698,57.75218359,61.51714638,49.08200916,17.59662935,16.50830403,37.04391679,47.98677785,35.43479131,48.68335709,36.76653605,65.84064089,55.40218336,27.25788345,50.39811363,24.17882934,19.66806049,19.44757001,22.58872673,34.50201224,32.27959686,30.39231901,17.14658341,31.36698867,18.11556081,42.52442564,51.99372461,50.99653657,18.21235616
3.441,245.0122673,4-Hydroxyclonidine,C9H9Cl2N3O,HMDB0060555,8.943439462,2.32574811,1.226288105,0.913320266,43.39589375,1.055575982,5.350899021,1.290580341,9.721224565,1.564563572,66.72973251,1.281342212,237.9886077,142.8522067,2.242157944,56.13747629,13.48020026,2.830643792,1.346396897,46.71764192,4.143434344,2.904728316,3.995808794,1.525302194,16.83309327,34.64683733,47.62271533,1.619306377,6.680261722,1.964951129,1.761383734,1.266893114,21.49561686,1.631553921,1.901780055,1.479757546,21.13046538,237.1752325,1.554290627,1.615087062,1.666173471,3.813180506,3.171720558,1.425734143,1.570231992,2.120731277,3.066682846,1.465183463,1.4295211
1.34,246.1215717,gamma-Glutamylvaline,C10H18N2O5,HMDB0011172,155.9676222,115.1533548,59.52481066,571.2464318,126.0497125,173.1538662,187.3849216,157.1381625,145.145772,83.23970288,98.58386141,121.7263618,79.05241921,154.533721,193.0954863,88.2604316,142.3332674,42.89309277,56.71100351,95.30867347,90.55887585,102.0671428,60.66608466,70.84267667,153.9503297,327.1050325,239.457161,139.1648161,125.6488685,124.5258892,135.7307977,96.73447802,117.7561439,113.2698294,114.6523667,117.5555904,161.7758345,181.9296148,93.38174387,82.14011678,315.2738084,192.1619102,79.65791951,158.0998947,183.2103916,160.9346713,154.0752289,100.1269171,165.1150937
4.498,246.1467238,3-Hydroxydodecanedioic acid,C12H22O5,HMDB0000413,5.186384239,4.218853025,31.07877646,21.66865353,5.442877962,5.843656514,16.9426706,12.42848305,8.020772841,10.34441359,36.93735165,23.95738883,47.91558466,14.30995752,21.58712982,29.47598704,15.24675401,6.289218718,8.921535511,4.861088041,12.88478286,26.05609517,10.98999665,9.729850247,8.34779833,4.572203187,10.43049502,4.42920671,7.713226999,4.417177099,6.410996223,6.932346889,3.673261937,7.860350838,5.6940917,8.927425474,3.660273021,2.339489831,3.855503928,8.514249332,19.14519736,2.685749511,3.248073906,3.641465682,3.953209723,5.171383676,6.316279339,11.58987564,4.195210309
6.569,248.1008362,gamma-Glutamylthreonine,C9H16N2O6,HMDB0029159,15.24576957,8.59901142,3.984413501,2.586567547,4.070365456,9.218907138,7.943767123,13.57670134,6.77193816,27.10102763,11.290345,3.549939919,12.67755263,14.10208558,12.05144329,7.559872446,6.543212502,4.744402305,25.25227091,6.934230651,1.706096714,15.84548594,2.690964401,19.54891926,1.326302842,5.930166691,18.70354315,13.07499762,3.363894049,10.86725756,6.905909572,9.608242607,15.43799423,9.95698734,6.615253475,10.69483583,1.420607646,8.846679969,3.06771812,25.47416626,16.94177974,3.556894634,3.309332984,22.17974834,15.92399391,16.82947856,12.39911887,7.725224673,8.916558831
1.777,250.0623423,gamma-Glutamylcysteine,C8H14N2O5S,HMDB0001049,46.78428501,60.30967729,49.2939963,55.63561372,34.90948155,36.2271566,45.36272365,38.43859947,56.08936322,50.44316204,51.48059083,37.70578283,49.32377724,43.14417335,64.85753906,49.25553179,46.10151824,27.40063378,36.41879822,47.84418509,57.82026774,56.28756813,42.18189912,48.97431291,64.68903224,64.074643,69.0646869,52.13806315,44.0563789,57.33948409,76.20794721,50.59151558,65.2822773,55.53371793,57.53630547,67.02862058,62.31501901,65.399465,85.17657023,52.94721825,84.9429465,75.66032245,67.96690898,72.39015534,106.025112,45.52665915,49.8497266,46.75931619,72.31831121
4.989,250.1205091, Ubiquinone-1 ,C14H18O4,HMDB0002012,4.69399744,1.41668074,2.20368997,3.025132874,2.540587578,3.889822116,1.947420217,5.03346777,2.394112753,10.74232583,5.694072344,0.875210419,4.861878251,10.94572276,2.074588342,3.022451938,1.412984185,2.489859078,1.022311463,2.769322197,0.465470005,6.978083169,3.582714927,1.775492652,4.283963634,4.62180557,5.491150979,5.114096712,4.170593564,6.742867687,5.215520325,1.076995544,5.891611365,4.059391802,5.498841589,4.15200647,1.123413011,7.855976169,10.43660277,12.65222343,8.841949758,2.574560547,1.175750662,5.479980647,3.613027758,3.186941024,8.812088869,0.460826614,2.514607762
1.442,252.111007,3'-Hydroxyhexobarbital,C12H16N2O4,HMDB0013940,43.66250853,0.671205522,0.438300057,0.628061582,0.451345716,0.412670525,0.520006973,0.491394249,5.46257049,1.588487289,3.436755996,12.57559139,3.254966069,2.116890957,2.665578908,16.18699885,1.512428998,0.379489923,2.003547868,2.657302728,3.045271786,0.879531137,0.703346156,2.30281563,9.768884171,28.54179652,164.4200452,6.78999802,1.988897497,5.625192816,3.895866292,5.500965763,3.804860285,2.235895113,4.365334467,3.018432785,4.237297324,4.397608145,7.401233762,1.833556227,5.685463363,2.422186201,10.14578109,2.363826848,4.586407814,2.396839775,0.634776221,4.712113549,78.55289059
7.795,254.0902716,2-Hydroxyfelbamate,C11H14N2O5,HMDB0060670,23.36002273,4.99984215,17.35578422,24.86391418,52.18338309,28.62091002,10.11811344,33.17591925,4.341527427,216.6461683,7033.997984,66.3115477,46.82949263,189.4897122,23.13740375,24.76611428,30.7678745,5.895253014,90.21094036,22.36210051,651.2577238,99.5709028,18.41741366,14.4967469,21.63385769,35.0853062,29.28334863,22.83133515,184.8888972,1575.855065,144.5764451,33.91203009,206.6585081,680.2330439,19.1352204,262.1814551,68.55794036,73.02387053,119.5512747,24.08537136,70.31804786,16.0407479,27.30493879,74.52359549,19.47302839,48.07405424,17.89221101,51.76968598,86.84921764
10.777,254.2245802,Palmitoleic acid,C16H30O2,HMDB0003229,3988.422999,19044.68198,10735.20587,6408.176411,20017.97598,13339.32384,7676.725952,14182.50169,7325.667046,8695.100098,7167.655944,7653.119424,4213.912586,3356.199912,6936.858177,6388.500825,5862.006336,10440.29659,11720.78827,9882.861132,4055.430727,3813.680348,3169.613369,9051.922185,2330.116957,3552.748326,3432.677481,5499.198064,5165.923255,5554.188752,8486.236137,9363.980809,9688.232307,9264.010465,9088.31374,4561.672067,4893.152123,3742.514565,5600.925718,12467.07259,8072.646971,4004.169546,2439.983696,7857.810997,4007.196898,7538.182844,6280.243468,5536.046871,4336.218654
11.505,256.2402303, Palmitic acid,C16H32O2,HMDB0000220,10192.11779,20601.2054,16214.24376,4556.899303,21936.86238,16614.52371,15717.07207,22915.88145,12915.86461,14661.4264,13698.78423,15339.19091,12039.79171,12442.52421,13307.89931,14155.58557,13208.25471,14036.10709,17656.11101,14136.93356,9669.969426,11755.15601,9987.1411,17795.21375,8549.48422,11791.18493,12899.51709,15524.85404,13513.05323,15007.53558,16011.32608,16321.37156,14793.40024,14594.06802,16642.1252,14145.84208,10379.8188,13191.81364,10605.92642,13535.79056,6296.06913,12783.62403,7977.605467,15383.26643,12945.21309,14604.33939,14038.15716,14085.64191,11525.25756
1.41,258.0851862,Ribothymidine,C10H14N2O6,HMDB0000884,27.2604187,26.01913234,21.96134245,86.73017537,36.36225089,21.57597293,23.08914283,34.34932046,27.31631849,24.55193603,29.03321758,23.94822979,23.62490591,30.70750808,43.12696581,22.68502254,16.94077168,19.54393633,25.31416728,27.14296483,32.00917801,27.51390813,16.92159854,36.56156583,36.68682396,37.14297861,24.61121206,43.25939608,35.41712879,26.64867672,47.02337329,32.40486032,36.14160458,35.95354256,33.90666813,30.07995718,32.36601339,33.61359207,48.12703149,33.37538778,92.99015342,29.49490288,31.56139825,41.87960244,32.41552428,34.02606714,39.7831077,39.33129684,31.68970205
6.8,258.1831093,Tetradecanedioic acid,C14H26O4,HMDB0000872,582.9936798,31.05423109,865.7283159,2197.081805,39.00004153,98.55277302,825.7205805,43.23837736,385.4619768,230.3063503,1061.335164,186.2368036,240.2098646,145.5586387,196.5804522,138.2932889,50.79934231,471.7411305,157.113985,353.3369827,255.8487128,82.59674902,29.15389183,207.9626206,113.5215581,116.5331933,169.247895,556.9773021,158.0563259,155.2560913,1006.062538,245.8787131,200.2808807,177.3378652,114.4919865,71.61663204,87.79991168,80.37096256,145.5200477,27.10187411,88.97649322,161.6770165,96.7095626,113.4342458,42.24130299,102.7348908,177.3556081,115.9622268,288.4329417
2.796,260.0848725,4'-Hydroxyflurbiprofen,C15H13FO3,HMDB0060917,15.27040634,7.298176947,7.85503155,4.228300135,2.807758022,1.950935115,2.007148252,3.031526435,13.0886447,3.76281294,2.414251943,2.679723845,2.816002387,2.811319473,3.713053832,3.204393615,3.171024296,2.060810124,2.619115419,2.394433394,9.646084498,6.524741778,3.966647504,3.205555653,2.544547901,6.532471808,8.358318639,3.046478297,2.88423559,2.600106959,3.926901008,3.792702568,3.040266056,4.966034653,3.341483439,4.284135398,3.586017804,3.166344667,4.566118113,2.821301165,12.13205955,5.33505263,4.96847384,3.844706029,4.662092103,2.087554504,3.601815805,7.55264519,7.754478635
5.504,260.1259884,Glycerol tripropanoate ,C12H20O6,HMDB0032857,0.465391538,0.39312887,0.382128483,0.341809881,0.699652491,0.42356119,0.658272548,0.565564787,0.498060702,0.551457159,0.510578842,0.560714661,0.561664986,0.494791318,0.783895621,0.523020587,0.467290902,0.375065912,0.491073697,0.464107154,0.61505191,0.479512907,0.376231669,0.639570349,0.594970071,0.537852169,0.460210457,0.499252255,0.525706417,0.566425673,0.512058324,0.439576247,0.575509015,0.607920931,0.486387296,0.545401282,0.552549915,0.538091405,0.551354972,0.619817574,0.418144022,0.559740554,0.518802569,0.511898458,0.60176372,0.504524133,0.540292138,0.531483336,0.62677939
2.923,260.1372218,gamma-Glutamylleucine,C11H20N2O5,HMDB0011171,392.3144471,391.8354162,288.8334176,1079.845872,624.8115715,476.5754987,644.0017076,488.0898712,529.386389,261.2699098,313.6516591,326.9602125,282.4797652,439.0946144,542.7930634,293.3627661,356.1644852,195.7957594,266.2269731,338.9207055,292.3008311,385.0170395,235.1177553,284.2496496,483.4818914,926.8428414,720.2504842,370.5502111,361.7130429,409.5859827,420.6156909,288.2215417,350.673592,360.9969945,328.4560214,467.0119867,432.0770921,483.8309262,340.3340627,312.5700978,685.1696894,636.8970972,277.5504832,459.978158,602.1169063,657.1324261,445.9962937,337.1018473,430.7982956
0.99,261.0307078,O-Sulfotyrosine,C9H11NO6S,HMDB0155722,41.00464691,49.554236,101.4239163,43.43456775,77.72383316,41.09412743,48.19113093,44.60175814,59.09147311,142.223761,79.70460975,53.1925671,32.87832192,35.87974504,93.59180163,37.11875536,30.27683631,67.85122513,44.72392938,89.45225317,106.4534917,46.76583807,37.25087758,48.92203083,36.73665207,67.50415038,84.43362812,54.1806924,76.51829004,60.77012206,56.05043736,40.48279539,42.27120957,34.4731962,36.70176627,61.42903735,54.87850018,46.96254113,67.11901583,86.06741267,59.66015192,64.00639611,44.65833696,52.05042204,60.825384,52.98414075,48.5000261,65.71522599,48.51385492
3.067,262.0147234,Dihydrocaffeic acid 3-sulfate,C9H10O7S,HMDB0041721,55.70444047,507.3250611,26.33444122,21.40983194,79.89055292,9.87466203,53.02255727,26.36303607,38.0618129,61.58325311,38.97349711,31.55924816,46.47106897,39.19396982,11.01925089,38.23813715,60.25361391,26.56239529,60.20417231,21.00203295,19.19624342,30.8478306,28.74665975,7.523385958,27.89019853,23.36282902,50.74356008,18.17950302,12.31283926,11.23425903,82.07083119,96.38387267,44.40853136,50.73533804,20.81768139,12.78498681,108.0349091,95.54050996,33.0678778,50.75163175,115.8606188,72.24068302,122.6342003,21.87232886,88.50884953,10.77080852,91.47418711,6.599078826,25.51078208
3.048,262.0601143,5-Fluorouridine,C9H11FN2O6,HMDB0060396,0.638737072,0.341401576,2.451849056,3.461379143,0.392485923,0.669355457,3.172335016,0.541771214,0.358529431,0.430635187,2.514377723,0.38371001,2.402957525,0.284752802,0.580527455,1.686253519,1.397005758,16.40511049,0.435770183,0.783692159,3.062330982,8.892062226,2.593733443,0.391104326,10.96649877,7.045177865,4.648067334,0.577776701,1.009148569,0.467202298,1.644771277,2.010737917,0.330070829,0.330455644,0.667557875,0.504844187,0.751783002,0.419265051,0.506336318,0.884960283,4.514610738,0.44062269,0.427115506,5.613703644,0.559340261,0.831766401,1.881935893,0.399414345,1.391622714
3.195,262.1317425,Methohexital,C14H18N2O3,HMDB0014617,92.66083709,13.26788874,26.36725141,15.9686823,7.217676981,20.0035535,14.35823334,5.850604946,44.52684561,11.67581513,8.634921448,13.01170504,13.26319514,12.12541354,12.3186793,10.93350603,14.36786084,15.47096722,11.57446408,10.36683815,24.06887426,35.66145928,13.11423752,21.93705069,31.02513849,84.29435849,64.8768412,27.08752421,20.92513065,35.51959638,22.10440784,21.30509804,26.92231766,28.93117744,12.83792093,12.23334026,7.832669643,12.94040412,9.6688429,10.50565569,52.20972239,75.30306886,17.50522237,39.87949961,59.13956847,37.06057987,32.82371968,40.74854585,134.1492449
3.964,262.1416384,Phaseolic acid ,C12H22O6,HMDB0031897,46.88286471,41.70602059,23.80564996,53.92699083,41.50283232,118.7869435,57.69825751,42.55902248,76.02448268,23.49300034,42.61874309,51.11383721,35.80331876,21.71647217,80.25966429,45.52568404,208.6311663,228.1835419,26.93578495,38.33492781,75.16692373,25.06023189,40.73031154,45.91307779,159.1189172,29.0099421,29.86679361,102.3776659,30.87258375,85.70846109,39.40966949,34.03035129,54.2182236,68.24408936,33.83879224,31.07406439,33.45001492,59.13100586,404.692824,29.2357869,86.60363949,41.13582657,63.98418225,30.74483823,60.96342585,40.43618405,57.16761076,30.72518172,38.67404787
3.221,264.111007,N-Phenylacetylglutamine,C13H16N2O4,HMDB0006344,1914.301879,57.09565467,4157.019248,2901.05105,253.4225107,3318.897945,1563.324308,72.69257702,2808.873234,1661.078206,1194.070387,1533.142376,1596.499146,1856.908659,302.5838863,380.8317511,2028.883234,3999.99503,1869.662865,534.9173857,1875.963605,1475.643607,2139.636554,1614.431373,1236.417315,1090.487612,2465.06545,3094.52774,2229.826079,2257.890432,2263.594527,1545.782595,668.3268778,1113.867121,2144.249271,1136.430825,404.9097876,647.4018052,740.4444153,1210.939661,293.8433092,392.5992301,1518.408413,645.8613448,248.8966513,1265.064418,253.5116654,1357.948035,1860.251055
5.524,264.1361591,Abscisic acid,C15H20O4,HMDB0036093,104.5216227,10.58019436,28.59184783,45.21153706,42.78322841,64.72053369,39.07344823,72.95754903,27.2828658,65.79581156,75.46847886,28.22772193,70.68518665,79.43831834,48.65342191,36.32075797,13.82239181,56.47451865,52.39432472,56.76329161,26.92333243,62.7332964,30.55664889,26.98289128,26.54673047,37.32464636,40.13212346,70.8389349,81.77167445,58.53768254,64.61727103,24.32534102,90.88847613,58.8337809,50.87272136,50.01083595,25.56993659,74.3329241,145.7807708,84.74153396,67.62137472,71.90417389,31.99723792,48.87653183,61.29013412,28.70138484,88.43236676,21.43258077,46.94316466
3.1,264.1473925,Vorinostat ,C14H20N2O3,HMDB0015568,325.3118261,51.80304598,65.6901567,22.6166776,75.46903115,20.87599265,9.781380225,46.38148435,44.15142667,27.18452608,24.80489816,53.57434257,32.13080808,7.991658565,13.45851563,88.10786805,50.3068313,39.34244181,29.8634998,50.39771325,77.80088428,72.40920822,102.3423152,92.44207925,75.61848786,277.1093322,624.7799732,23.82481549,144.2462287,47.25405601,37.30396538,34.34641923,135.7227335,74.49444223,35.7267641,31.64630663,50.46966975,38.56672064,47.12364625,43.88874475,106.3053545,196.3468915,114.1627073,83.94345949,58.9536078,76.61927774,42.63009861,36.86138811,734.7076149
9.123,266.1518092,Deoxyartemsinin ,C15H22O4,HMDB0060569,55.66796099,40.41906314,40.4939401,28.3973588,52.3585123,33.31154067,43.8673595,60.3729048,42.60269525,62.45514357,60.31232405,50.29799199,58.22600064,52.88731488,63.40263932,58.03972939,43.95319255,36.09973019,49.86102189,52.33365695,56.45571533,56.98691082,37.70341055,57.06020195,64.37119849,47.64773212,45.82675994,50.98160356,49.93752247,60.34863086,43.036906,44.71075488,55.34989527,52.08708054,51.61074044,66.10241308,58.54615899,54.34028282,57.87253336,67.18789677,37.56868297,46.91969335,49.52736559,57.80435355,56.57955283,50.37138242,50.29641356,48.59691272,53.26100897
8.111,266.1881947,Tetranor 12-HETE,C16H26O3,HMDB0060055,2.808377142,29.5466557,11.60880674,17.21144724,12.64415456,24.65505006,6.428159531,16.04594381,10.24917875,5.725763246,3.95694606,6.503578114,4.558530453,3.849022369,4.241890235,5.355675125,5.556692401,3.018727855,3.314539551,3.460569986,4.342226099,6.700281313,3.516607363,3.631093649,6.473426824,3.801941359,3.914895039,5.236005875,4.158011699,5.109830035,4.118158144,3.820025414,3.145695077,5.70568363,5.982511878,5.31964743,3.863037222,6.532221363,5.54535419,3.703146391,12.33179135,4.238445726,3.278493679,4.577399798,3.261001008,6.38118478,4.132226226,3.310589864,1.776506783
1.251,268.0807695,Inosine,C10H12N4O5,HMDB0000195,138.4627767,6.837780581,15.1724404,67.207505,14.91600312,7.355393683,2.671698458,7.546814446,87.10137705,37.43290189,85.85116535,253.9335957,283.3866013,18.4514841,259.3608894,17.08590748,41.12184594,113.5628626,57.54549657,158.2844161,193.7424181,49.38887753,255.6285873,227.6955193,1536.625465,556.3811756,69.14390174,16.86354411,9.131959269,12.6052034,80.49114166,24.10854722,8.80424181,29.94006671,12.5888988,7.359265715,415.9334637,759.2814213,27.70939992,7.184287565,67.98730525,17.64653191,11.67530632,217.5927596,68.5770431,566.7981659,825.1348154,28.6996659,13.46040043
11.227,268.2402303,10Z-Heptadecenoic acid,C17H32O2,HMDB0060038,405.2989438,1800.461777,1291.643069,964.7498239,1346.379831,999.0742079,1872.467198,1218.705193,775.0956486,957.0391838,755.7153586,897.934829,513.8717249,1451.219626,768.6458413,763.6010535,109.1616113,1066.787903,1120.447869,854.6223736,563.0553293,523.5072879,526.6399697,1159.43293,322.7739048,397.4544603,654.4465685,884.7624469,961.6779487,583.9139394,820.6979961,1025.64551,1213.985786,666.1721366,768.7094255,527.5289681,691.58606,573.3036812,421.1426542,618.2302706,599.3215721,385.8244306,264.303774,830.7572101,515.6794843,622.6005555,810.1475473,663.9816554,473.3177852
4.211,270.1619799,Estrone,C18H22O2,HMDB0000145,17.86578843,1.87995794,31.01030156,31.96999538,12.94783539,23.66222944,16.25691421,22.72419565,14.40824535,72.49922789,28.70286713,7.217892118,32.65683145,55.89464276,14.40270842,5.563892702,10.14466381,7.479255477,22.97882839,10.59377164,4.625902462,21.68299527,5.469683266,10.25806508,3.352923048,12.65726812,20.6367263,10.98169989,12.37435785,29.45278876,4.52968983,4.479963551,13.75244397,6.528220314,11.0839008,10.11872654,4.745062853,7.356841924,11.87647316,30.01543757,9.311190097,2.298281435,15.86905108,12.1422147,16.52424486,19.47679193,20.51438955,19.78730551,8.074056141
4.909,232.1211778,Melatonin,C13H16N2O2,HMDB0001389,29.62523214,41.16710284,11.940344,15.39872273,64.30215318,44.61116948,0.311319207,25.03038892,32.97073774,19.36246097,72.4677289,28.25791542,17.76781144,16.22606402,42.62638727,42.8557086,23.49037151,19.9186726,36.45329461,90.81152336,41.58983821,19.32704021,7.526183482,45.38394236,52.77225829,27.16859028,36.8643759,22.33281073,88.09777535,21.2730007,70.52421489,81.99878356,55.25130079,22.09550522,7.664201801,18.57032603,15.04979268,57.88294869,103.0399526,37.32765971,49.24936372,54.37448093,40.27903041,21.66384049,52.90033214,4.457558751,66.39077891,16.53768997,30.00349482
3.927,273.100108,L-Thyronine ,C15H15NO4,HMDB0000667,21.79782584,6.223008598,1.626793247,1.61932791,9.124788538,10.96319173,11.69439911,4.552341347,29.91901253,0.980134751,2.541641435,8.203952895,4.641510994,8.653728451,0.833534149,1.416228852,3.560482082,1.26466537,12.68561309,11.3849281,7.143907574,1.794191741,10.87607455,8.640797986,0.905107335,7.564763519,0.909748779,2.180691276,4.883589472,9.471120307,1.403485509,6.414816662,7.185031552,2.072953151,3.384846125,11.58294819,19.43837553,11.35736656,6.54178667,4.436960332,14.59136326,4.62196268,14.15372737,15.28674153,2.861503807,14.53127728,24.33149014,5.822492201,3.377715971
5.358,273.1940084,Heptanoylcarnitine,C14H27NO4,HMDB0013238,0.324642154,0.54393287,0.524770669,0.232847163,1.261823663,0.268868514,0.315091446,0.407155106,0.354516102,0.403720953,0.992214075,0.866214234,0.380454558,0.348085036,1.627963116,0.988423209,0.820237912,0.699247879,0.415763858,0.300082428,0.360304065,0.375599343,0.607696129,2.953279815,0.604215532,0.34749133,1.011579178,0.910132444,0.446524808,1.999742211,0.806889621,1.42885813,0.999632446,0.950744297,0.522342725,0.337102494,0.588787925,6.3080582,0.557039055,0.531209662,0.373364624,0.571888548,2.338164502,0.820282534,1.003133305,0.410402401,0.746212054,0.942787145,0.353485408
5.753,274.1780239,3-Hydroxytetradecanedioic acid,C14H26O5,HMDB0000394,3.588132219,12.35314882,14.33339304,199.6411745,4.608160073,6.164223453,123.0993112,3.9840773,22.15406432,26.1465044,13.4085596,4.50996553,3.471635793,2.04573582,24.34834408,4.604478323,1.594768559,12.70454334,3.142325498,7.685582183,6.635277095,7.201711099,3.001071009,28.82758346,7.929529377,11.48313342,7.080533354,5.26760631,4.852028085,7.685809839,6.06975477,4.641238624,18.19304664,1.389532438,2.267235347,8.145395511,17.06079688,36.45045652,5.782282674,3.616025076,14.35006056,11.48786162,6.358257566,6.159937092,3.050804613,6.288425421,10.27703584,4.499804737,1.585340043
3.15,276.0303734,Dihydroferulic acid 4-O-sulfate,C10H12O7S,HMDB0041724,9.032896406,155.6530344,11.976815,22.13652512,17.74535796,3.748527212,19.93880933,21.93988915,26.52909547,12.52847254,30.68517999,14.84510052,8.566797744,11.37423846,24.41434317,5.679084215,43.56249926,20.10288671,11.81821882,7.111893557,15.41535321,11.74151709,10.01311854,1.828783313,10.02355679,18.70474371,37.17279646,4.503222499,1.913788398,2.849177102,18.47515978,4.972957703,58.44185415,15.69340161,5.156626862,2.551006058,15.02223953,25.07576354,5.47324178,14.96982606,42.64815298,12.56280304,68.80550978,16.28522666,15.64729618,8.428053203,13.95905296,1.068456802,3.510878903
1.293,276.0957509,gamma-Glutamylglutamic acid ,C10H16N2O7,HMDB0011737,80.75129458,53.59905099,12.04283989,121.1125133,68.62189252,68.31584583,46.09634149,49.84803434,62.11116436,45.68132053,41.20089189,53.06533658,45.66352275,53.50822289,40.78827094,44.21601461,28.55282701,22.55904919,28.97996491,66.54774308,17.57837695,56.26332815,23.22695021,56.97958197,133.5472328,141.820037,140.11589,73.47915231,58.52874962,68.22707183,63.669463,36.23872412,52.54066811,62.50969634,50.19511745,67.73718547,73.66696559,74.44637632,75.43629792,45.99141821,110.6092719,95.68332575,56.83772482,88.25719255,85.80721188,113.1264317,122.1627994,48.38592784,53.37576027
3.479,276.111007,N-lactoyl-Tryptophan,C14H16N2O4,HMDB0062178,43.7837379,105.023145,69.5208357,10.90354635,8.647081185,8.643964801,4.924992133,7.155975841,73.61389732,15.61571051,13.73405857,24.92888388,20.28229296,27.13735553,34.29437233,39.77703199,12.84301423,2.557084343,22.16990629,8.877755668,18.88475182,27.07711018,10.64088064,14.17414906,35.6840317,23.34692985,38.27905667,46.63285183,44.67986924,51.96231797,61.60417548,44.79282616,71.31950608,56.66983399,47.10414846,63.22746793,27.04795426,23.64622613,76.59131426,54.6112618,149.3934405,35.81854556,80.3870901,100.1650643,119.9225774,12.20808502,12.46206111,74.92897773,53.7187409
9.903,276.2089301,Stearidonic acid,C18H28O2,HMDB0006547,52.41216259,450.8406092,111.4782428,67.39377171,112.9126295,121.251347,67.32247091,212.1482529,65.8655294,76.89695172,37.52219299,49.94576084,20.14228421,48.1578016,48.08209789,42.30259433,54.46952328,75.36075277,50.6764922,58.94999948,30.58685935,35.65507132,46.29061058,88.72872935,25.2682963,39.34716317,32.15437285,70.69446934,126.1333764,109.0413815,61.17807057,61.80726596,80.82492674,42.40423549,83.25204002,49.9502028,39.65762149,53.26304959,56.37576902,98.11453723,75.51591968,50.81496157,29.83645001,57.27017507,59.11136979,154.1585467,94.59996237,25.63546022,34.83667441
6.443,278.1518092, alpha-CEHC,C16H22O4,HMDB0001518,34.83204463,15.74979821,33.77150502,75.72711506,31.30558025,36.55303482,30.01785792,24.56837905,26.56048551,30.02764432,44.16092895,34.32813313,24.78752917,27.84258314,34.21824316,19.160149,16.62561798,50.07096073,26.2766915,41.71219277,28.58069477,17.98417609,17.95294516,27.27306485,25.20350205,26.70031899,24.49346534,25.15377724,34.23478514,30.34314805,35.7404205,26.81358622,25.26541703,16.93811768,18.43617892,26.14240959,21.89575309,22.9017184,33.97316647,27.6178835,32.02212091,26.74873916,17.61026133,31.59047524,19.86446731,26.53583304,35.69988405,25.84576691,23.13915594
3.48,278.1630426,Leucylphenylalanine ,C15H22N2O3,HMDB0013243,421.9756776,34.89881139,17.27113916,26.9728927,13.98733018,18.33510594,9.981340022,56.78516863,406.6533509,68.02936514,84.12112233,95.95506799,67.10378172,58.26865191,178.9536463,107.2191468,48.46533952,12.60519397,63.82277224,42.46279322,193.6557025,280.4896848,54.80053342,277.8780196,151.0037194,324.9148992,289.8737288,183.950043,169.4687892,277.0831704,177.5125988,229.5324223,277.7372697,148.1073173,155.0176461,230.6804347,116.6536754,65.5032475,186.0053696,163.9446056,403.7616644,565.4051307,214.410081,221.2200973,222.5946013,228.0039292,94.39646989,213.6669907,464.7994949
10.425,278.2245802,alpha-Linolenic acid ,C18H30O2,HMDB0001388,2445.752684,14264.12189,4841.048449,1832.344465,7560.186039,5968.782289,3003.761388,8792.313774,4255.345062,4207.026792,3046.262951,4021.553365,1376.639739,3700.829843,2367.521092,2440.405917,2166.828126,2385.411463,4932.310494,3106.691828,1140.379455,3257.602721,2123.789646,4602.125516,1190.755921,1783.930996,2730.05596,2577.306205,6558.378434,4322.263411,2742.567236,6134.542085,2940.696711,2867.75408,3098.549332,3543.596648,1902.090239,2547.042805,1958.309443,1664.193951,4746.10526,2525.026228,1354.409546,3865.497336,2449.054856,1670.620347,2918.960766,2442.496445,2235.901155
2.803,280.1059216,Aspartylphenylalanine,C13H16N2O5,HMDB0000706,102.4189389,27.53499279,21.41909222,7.698514086,8.604283865,30.58470532,11.65423195,6.419479046,520.3832256,103.4926633,176.911499,289.2777813,121.2968115,109.6438276,359.0813779,159.7748084,57.30453681,13.20804647,127.4485408,75.67011649,100.8780657,137.8942329,184.0391739,68.84908565,34.60466678,55.7962477,81.40576635,406.216866,312.7041593,309.1873109,409.0414161,407.6305437,325.1864654,260.8294549,488.3325847,499.595127,319.2802419,156.9229367,450.2655655,118.4481003,877.1359284,336.602281,532.7419895,103.2943193,137.4054959,13.3400452,33.46309735,286.2364386,349.9426807
11.004,280.2402303,Linoelaidic acid,C18H32O2,HMDB0006270,21321.27784,69951.94607,38117.50019,18559.24726,53300.92284,34538.66903,27394.94282,49899.871,30713.8186,36311.58303,25069.11159,32994.56317,25131.32534,30393.44592,18650.09624,21340.59,26073.7608,26162.08136,36234.03369,27170.69131,11135.77986,38192.81349,16848.96509,33990.46866,9195.064988,16459.45198,33301.64788,29129.94864,27097.80834,25108.37059,38651.16159,41317.94858,30213.35466,31881.20156,38677.82126,27482.73918,19441.52393,23048.78796,19777.81452,23214.21318,24178.54929,27466.46625,18783.84653,30312.60366,24244.74079,38855.66485,29340.70978,39056.65834,23192.05803
2.923,282.1215717,Hydroxy-lacosamide,C13H18N2O5,HMDB0061146,35.35281007,36.47491328,26.56790462,81.39918211,59.19576874,47.39740958,59.89121416,50.76607702,47.34889372,25.47396404,26.52241569,28.07489256,34.31691085,41.42350925,50.28330744,25.78116244,34.51408362,16.82950169,22.51920919,31.33955644,28.38362011,32.99561091,18.48910183,26.25262003,47.91919635,82.63492966,60.6733462,35.84379381,33.91948771,38.59056268,41.28042301,27.77894281,32.97297901,32.57151424,33.30715644,50.27320012,40.73754134,48.37762317,34.72123702,28.29085919,65.6193017,49.24079061,24.88772317,40.22290029,51.08976882,59.71944731,44.52525075,29.86886612,37.26032373
11.64,282.2558803,Oleic acid,C18H34O2,HMDB0000207,17806.42516,44075.11062,26284.19638,13288.48267,37399.97263,28176.49438,27466.34791,36242.15939,21179.9248,31129.13904,27510.0441,26172.34043,24391.43854,21345.00772,23551.90783,24123.80402,25607.09384,31361.91329,31706.50429,29706.87446,16376.81775,24337.54985,16943.20817,38053.85798,12505.54331,21052.4453,23900.2092,27385.27286,22978.26382,24435.27013,26659.25451,34820.80761,26757.86452,25902.47733,31217.81779,22971.99691,19913.9007,21282.83605,16709.7679,26108.38988,16684.30801,18706.67174,11947.40353,25678.27835,20131.49559,22605.00682,25890.7631,25535.52002,17792.71084
12.33,284.2715304,Stearic acid,C18H36O2,HMDB0000827,6714.062259,9514.685541,7289.276419,1537.168949,10252.5799,7771.167457,8901.998583,11819.69477,7233.601432,9281.88753,7895.20242,8493.08618,9335.759643,7231.430161,8476.854396,9277.739608,8655.339541,8387.722124,9501.638673,6946.936686,6105.548683,8238.659171,7186.379838,10685.9679,4872.563821,6797.824752,8027.73053,7881.681318,8968.002352,7736.518544,8426.692084,8339.321035,9582.417996,8496.294452,9521.400564,7901.114658,6785.987849,7083.6034,6014.077764,6582.50649,1177.105766,7951.571307,7014.034861,8155.483375,7504.374792,8574.138445,7546.544597,9602.512076,5517.918834
10.109,288.2300595,"(S)-10,16-Dihydroxyhexadecanoic acid ",C16H32O4,HMDB0037798,10.03175851,5.666800965,11.05371624,7.36323977,31.64258361,10.61979208,4.475314176,11.01469494,2.528315564,6.765917958,7.540983918,7.251103359,5.751169465,3.737014849,2.01285129,2.823382757,4.488432973,4.610297666,5.797395841,11.18975041,4.20734441,4.379697051,2.759858155,5.726687797,4.634974117,5.60827625,6.892246512,6.007940241,4.313770327,5.937483623,4.771621138,18.73344409,9.449263423,4.068195225,3.364436498,2.510652436,3.306580109,4.345945054,3.070118836,7.081172609,8.539205892,4.65283708,2.299694826,5.591440094,3.02782321,4.369153112,15.54120693,7.260449576,13.03945766
2.996,294.1215717, gamma-Glutamylphenylalanine,C14H18N2O5,HMDB0000594,54.87327236,127.8146498,141.3033718,165.8958305,94.28349952,98.76074274,112.1703771,81.73365516,121.7514847,67.74451175,81.53405441,62.91409871,75.42344388,77.35586047,125.9626369,72.93957881,72.83286605,57.01584407,44.38093833,64.42511679,72.57034078,70.92412373,47.0655881,51.22092293,73.7133429,121.1394033,116.1998583,72.79901749,68.0245088,71.26680714,95.71992268,61.61702424,82.53803355,80.87229225,73.07950648,92.0898533,90.23139464,94.77468798,116.3072606,67.1181732,172.5170005,115.0332035,91.09343407,99.11078735,109.0676672,81.72258783,88.12082956,59.68222803,97.44170097
8.9,294.2194948,13-HOTE,C18H30O3,HMDB0010203,49.29418998,306.88073,178.9984446,81.56536529,93.01600324,138.645753,77.94163578,154.5275191,88.64100483,17.25695704,12.87937887,32.78101365,23.50617859,36.82141628,18.71240345,54.41090531,28.29121415,10.71724799,16.80670462,10.76031049,72.76148496,40.6900888,10.09081528,17.88644759,62.85341007,47.00841537,70.68038229,69.10152832,100.1980706,62.8459568,149.7351655,133.1416446,57.55407315,88.47158439,191.4587782,125.8963641,55.73510903,92.33110768,96.53884299,35.29300557,164.286372,71.43060841,49.07685768,61.26659966,65.72723551,30.86605469,64.93254439,162.3923026,62.62661752
3.571,295.1183988,Norfluoxetine,C16H16F3NO,HMDB0060551,132.1943776,51.66037778,57.36176539,21.50108274,113.3592944,117.8415702,30.3035253,54.16223362,75.09451923,4.639480984,105.0753778,59.58548559,76.42360494,44.24379561,8.193462736,30.67449518,68.18720738,44.41107957,136.9726583,87.57387547,76.58892155,29.44196261,32.73461121,147.4248021,14.32284012,35.87725122,37.79961158,20.1170174,95.29599407,133.0313689,16.27628215,52.53108091,55.81615358,28.41601651,32.53479452,56.98700728,131.9024202,81.3778495,187.9424064,159.9899652,96.82648734,35.15118712,45.9561668,77.22369593,27.28391955,149.0076356,204.6565595,36.12845098,65.46957144
8.706,296.2351449,"12,13-EpOME",C18H32O3,HMDB0004702,236.2180344,4561.998099,2709.746278,721.6791853,731.2712049,1092.795675,660.4115098,868.2160777,680.4833733,71.19822691,84.51895525,82.58203896,72.65839772,74.33439841,42.24302103,116.287922,120.7374941,32.83674944,37.22984149,42.29776309,33.70526735,143.2197149,25.0063518,38.83697668,315.5540316,365.4666349,463.6599432,374.2829752,302.8968766,207.123498,519.3055018,597.3097252,166.9598401,361.570388,579.6949174,506.7773576,420.9610302,326.8197561,372.6774214,158.6552743,660.9926609,353.5329251,266.2541988,239.7596161,287.1465332,89.10552804,123.3833307,504.8051329,261.2979813
12.036,296.2715304,10Z-Nonadecenoic acid,C19H36O2,HMDB0013622,158.733518,436.2003493,279.6273097,164.5083342,274.1390162,252.7328118,433.3230524,362.2517923,202.1578704,245.9069351,205.0404309,306.8164027,167.7747185,152.7009555,171.8008508,160.3268665,156.5455281,303.090916,322.3363638,169.7111686,107.0051338,138.0003991,151.1466353,336.2502914,61.93739515,127.0634759,164.2474854,229.1556524,165.8847187,150.0854455,210.8559526,274.697716,273.2766227,128.3923579,245.762649,111.1980268,169.8389546,95.5536366,104.7263348,130.9286075,74.80945921,147.2652949,43.26408235,159.3833728,143.2451966,161.7732604,196.2424542,195.5343842,93.94670249
3.032,296.9644748,Hydrochlorothiazide,C7H8ClN3O4S2,HMDB0001928,2.149548086,1.123332852,1.324987628,27.825121,21.08070834,185.9959482,10.67588991,1.823227938,44.21123798,1.449220785,144.4456287,1.291303031,1.843118963,0.958281375,1.553575056,4.338518455,1.271765861,7.013178577,1.466501638,2.18272431,1.757371135,2.651856885,96.97169888,1.316187194,1.312519736,4.45342985,2.488434359,1.944397555,3.396097502,1.572280442,1.253690765,1.223616726,1.110790573,1.112085596,1.247233613,1.698957057,2.529982656,1.410956756,1.703978538,2.978165456,1.627550813,6.716880477,1.437375971,1.339007297,1.882353225,2.799151565,1.359648817,1.344152982,1.514512172
1.778,297.045312, L-Cysteinylglycine disulfide,C8H15N3O5S2,HMDB0000709,31.51912733,32.11857734,30.26848982,17.14949376,23.14111717,23.51877034,30.82202051,28.40117767,29.2837942,35.53638046,34.00619815,25.97684968,32.2154662,25.99769705,40.99336969,33.77136504,28.25556588,19.4053596,26.37709386,27.61526017,37.08343047,35.59256511,24.05678751,35.29366622,38.36813919,37.8542107,37.7372274,27.95832331,30.21500716,35.04291474,40.76347811,28.3017318,37.62327105,33.98529844,31.03244939,36.87686571,35.4392432,36.85567884,43.62646501,36.06018693,28.95882357,43.31674305,40.68276659,37.36179888,46.38620671,33.95567911,32.60153713,30.65724848,38.32335071
7.277,298.1780239,Artemether,C16H26O5,HMDB0015643,7.322816355,5.213116245,4.923225413,23.48313864,3.995813019,5.904338708,3.321178005,3.710743519,3.391027853,14.51259368,13.42456817,4.611965741,9.033904278,15.8600336,2.741484136,6.290714275,5.846191122,8.201797917,3.274149905,9.711167318,8.22576163,9.084076443,8.500392189,6.175854967,0.641075151,8.346767921,11.47811328,6.339082325,10.46998789,4.085345527,8.717495346,6.144315361,4.351752716,4.236290731,7.999752325,3.379372898,4.950204738,3.183285042,3.899927233,5.169512801,13.3402448,3.924355498,2.422207885,5.39537441,4.591136032,9.030899425,7.227273929,6.621942168,6.478748542
8.986,298.250795,Ricinoleic acid,C18H34O3,HMDB0034297,177.3809239,242.6220738,146.0322524,475.036976,709.9382211,569.2998116,400.2286932,329.5132431,432.0955691,183.4621449,356.0850203,363.0793591,193.3613514,195.6576796,206.9928101,224.8948105,197.6895957,369.949025,226.5725389,487.4789045,143.0320956,175.8662309,161.361369,211.0969287,121.3584542,138.24221,544.344898,514.1267157,174.2811672,240.5872498,295.8072137,375.4300553,216.400314,283.5832479,301.326976,193.2532983,86.61178162,188.1569189,185.7145309,258.360035,519.3503809,228.5955248,124.6089244,385.5553534,151.7173166,216.3265807,231.8271143,188.1953026,168.4484844
9.527,300.266445,(R)-2-hydroxystearic acid,C18H36O3,HMDB0062549,50.86255389,41.0533902,79.21327406,52.3852637,263.173106,150.7861156,213.5551389,172.2289308,126.1452924,56.52983672,89.15117358,59.26411844,78.22542159,97.3249431,128.6084438,179.1323229,120.0851323,116.6553362,32.95147671,84.94165943,73.94347312,104.4213133,37.38060003,30.7598063,154.1246082,115.893779,92.61794456,133.7232747,57.48711117,138.036362,28.7614345,143.8653454,133.494332,234.9632065,169.1477904,200.8799831,136.9287002,144.0011462,67.66099086,97.83262257,64.17385113,191.2961879,53.11335275,181.6118617,87.06238931,120.665166,102.3579625,116.5437522,118.0713512
1.4,302.1378905,Histidinyl-Phenylalanine,C15H18N4O3,HMDB0028892,49.31988991,0.484599622,0.481891812,0.473545398,0.45645533,0.369273973,0.468422008,0.545230943,11.79205227,0.656131684,0.514979944,0.498621011,0.486643777,0.463643403,0.71038241,1.475003803,0.48744376,0.357716304,0.426482565,0.386042675,6.285254249,12.57536181,1.215488181,1.882074962,3.798831946,35.9661192,43.25173371,0.866853802,0.392847629,4.05420679,0.639798575,0.53383236,5.282287285,1.331863442,0.426280379,0.472235826,0.45011276,0.474647695,0.477306999,1.355447157,16.76929401,25.60311254,0.695670219,5.440743041,9.8177697,9.459427981,1.919955205,2.671241587,44.03701829
9.408,302.1729386,Glycerol tributanoate,C15H26O6,HMDB0031094,9.175345227,15.43998153,15.50998786,14.49498398,28.8141977,15.10232066,17.47295476,32.19958317,8.370304079,6.779771202,9.034952398,6.630289923,7.826218888,7.781865511,10.23166817,9.463965806,4.51062551,5.279289381,5.371900545,6.003294427,7.134360679,5.457766355,9.946719595,6.632408536,11.34483904,8.596089815,9.482809055,14.50087773,15.05925497,13.70533742,18.93606283,13.2444966,10.85876411,14.28470889,11.82141773,12.9541071,17.14227002,11.8512496,13.11689158,10.49094611,14.26677813,15.09606677,28.56209973,54.41932554,16.2086674,11.92597538,14.0589556,15.09260072,18.41620161
10.302,302.2245802,Eicosapentaenoic acid,C20H30O2,HMDB0001999,550.835508,2376.958238,1359.61526,401.0434095,816.223873,740.124843,904.8274866,1765.282292,453.0185088,388.7134357,324.9086561,307.428396,140.5852388,246.8011402,353.8454388,297.0921245,255.4717275,337.7913144,307.4720104,318.2877527,407.8179982,259.9318775,240.4612984,443.2362223,338.0381368,560.9954725,318.11666,358.7914182,480.6671448,1171.575753,318.5989693,390.0882114,714.0783391,233.0884845,218.1849516,491.1823588,467.492844,712.0772422,326.9920951,623.4173173,522.4208008,331.1749422,296.5666437,505.9142995,735.0891894,992.0831196,461.9793241,200.9813741,601.3542285
10.862,304.2402303,Arachidonic acid,C20H32O2,HMDB0001043,7825.285016,22722.67902,21070.06736,5057.734605,11749.45464,9073.520543,7769.529281,14686.12801,8320.991792,7280.855299,6609.504907,8174.230541,5940.329858,4643.499478,10266.03132,4116.539512,5826.765032,4389.410049,8412.490548,5781.474974,4406.184996,8343.002972,6894.506865,8708.598874,5989.217456,6189.13031,5868.424911,5675.623794,6515.796457,11181.55546,10707.42037,11919.69703,12172.2606,8142.90605,9778.559549,12260.7035,9437.931909,9896.66543,9167.525073,6380.15493,9181.112656,9996.752535,7677.699664,8582.420127,10226.60294,7313.580549,6143.303125,10733.74187,8762.170776
11.25,306.2558803,"5,8,11-Eicosatrienoic acid",C20H34O2,HMDB0010378,1159.359437,6778.140797,4913.325661,747.6869784,4048.944907,2500.310857,1977.374682,4327.521568,2029.321626,1156.166665,1047.359666,1409.081725,858.5667768,997.0085629,1153.454028,978.9158449,1164.091184,847.2023838,1721.565514,1078.213192,718.1784991,873.1727723,935.8250929,1406.213184,647.5623744,1472.938652,885.9544684,1289.078115,992.792928,1478.565668,1923.510286,1717.429136,1749.539285,795.3522502,1163.127045,1616.263919,1420.443554,1117.778792,1089.44168,781.9464445,1035.07511,1295.973838,861.374762,1056.327418,1531.805741,1494.359782,1028.611326,1021.980257,1060.130062
6.805,308.104859,Warfarin,C19H16O4,HMDB0001935,1.05215798,1.47684937,0.797436492,0.844547687,0.901157169,2.270995177,0.67198397,0.782455489,2.320146543,1.216324835,1.319621567,1.085906684,1.617846614,1.167161783,1.110404723,1.026291359,0.922874857,17431.22799,2.079668484,0.772080218,1.069917565,1.288344278,1.178397442,1.264640466,1.167512453,0.61199183,0.57960416,0.923544898,0.80602456,0.906350569,1.163080854,1.102788627,1.241908401,1.377345555,0.770191545,1.008791476,0.96829498,1.137347399,1.160976341,1.023341717,0.585026324,0.82465882,1.003631239,0.746352873,1.016668145,0.797590908,0.831063172,1.125183634,0.95375717
11.777,308.2715304,Eicosadienoic acid,C20H36O2,HMDB0005060,581.4547282,2551.139342,1243.444694,305.8248481,1475.248833,1069.605931,583.4689159,1972.424346,1252.915091,954.021691,616.7731008,986.9191004,754.2935698,651.8919397,439.2739635,456.8317156,699.1674258,617.4706897,1361.811423,660.2272436,238.7757176,563.7987031,521.9400986,776.5706915,174.8609734,367.2705932,685.9660154,587.8773212,535.2515882,607.0118519,1129.939092,1158.625658,730.79332,665.556803,791.7512261,613.1379655,547.1796659,262.5500967,435.0711014,424.3435142,399.8475887,551.1649333,390.9248106,487.6237454,408.5245391,771.1697534,642.5628776,875.9715336,456.1914549
3.05,309.0848518,Indoxyl glucuronide,C14H15NO7,HMDB0010319,5.715120741,0.878227767,8.073377433,47.44837984,0.635008116,15.40298243,18.7960452,1.146721054,31.87996097,6.500294561,33.97239792,9.298821145,4.814518363,0.596444629,0.655122023,2.417871698,10.8805778,13.80587044,10.15701985,0.91628424,1.892222237,6.307918039,20.75362357,2.160053578,4.065074221,7.204708243,6.731997476,2.653713615,6.656198813,10.48635202,3.192150253,1.365829856,2.334453863,1.880751506,2.859778405,9.580517315,5.751498146,4.354403961,2.266434008,1.907297086,0.602628135,0.53862627,4.264082899,1.522340942,0.684301534,2.415149655,1.189947153,3.624249215,1.392972324
1.625,310.1164863,gamma-Glutamyltyrosine,C14H18N2O6,HMDB0011741,14.68194077,21.45770196,20.67074399,46.70085411,39.92944805,25.60136459,39.02148391,22.60242542,23.26646871,17.51431468,13.92340657,14.24268686,24.29153895,17.45776412,21.3905473,17.60309857,18.19608068,8.579681859,10.10463025,9.637754633,10.15179793,13.2041922,7.920315201,8.089837198,34.18048956,33.34514627,36.59165904,17.6942283,16.32508335,18.59980363,15.88992927,11.24722424,18.46517652,17.17847908,19.89395412,19.95535254,15.04668591,20.56994016,26.16551884,18.91828721,43.44553552,22.01858035,17.923046,18.77175589,28.63057574,20.67827899,20.51756017,14.11608868,14.44805944
10.587,310.2144094,12(13)Ep-9-KODE,C18H30O4,HMDB0013623,81.62381976,261.6047726,156.9668147,77.01428626,229.6256491,143.8912403,259.9988134,253.6751208,115.4559741,126.3070301,126.5838588,147.3261127,148.2779805,149.7468938,98.11254877,141.9018864,144.9919475,150.931233,132.9282185,119.9472679,86.95033156,79.48381148,130.2834984,159.8334944,73.42646567,88.47927308,117.0627255,149.5813817,103.2122966,94.73222535,136.769256,130.9480574,152.5290665,149.7427388,239.228342,155.9781546,101.989815,111.2248857,79.44013758,141.6531192,80.41661402,95.54022975,62.30013817,144.4820155,164.8636578,128.0388646,130.9967748,104.926801,88.00731867
12.431,310.2871805,11Z-Eicosenoic acid,C20H38O2,HMDB0002231,735.8509056,1606.584678,721.9212936,267.6882613,1402.267373,766.4995981,753.3764272,1564.012599,984.7455423,799.4755947,795.5389378,1007.332853,721.5353147,596.1833598,408.9655745,711.8001486,615.1971524,920.1040617,884.2650361,899.6036848,471.2590289,530.4592466,382.247456,1032.450171,175.2508634,405.9668897,596.5023643,634.1791368,401.7406478,413.347735,676.3181094,1157.409231,593.2893712,501.2873098,822.3972136,700.3763308,569.5857725,709.1261393,328.5648654,381.3685139,359.6049951,463.0633842,244.5395473,478.0632056,343.6998864,780.5803791,1029.253333,676.3818463,528.858155
5.252,312.0633881,Aflatoxin B1,C17H12O6,HMDB0006552,3.087756967,0.363052957,0.418821808,0.320226658,0.541614953,0.374408303,0.918249466,0.452215097,0.404860085,0.552157463,0.556249717,0.426863382,4.796571668,0.561366419,0.645360396,2.477935661,34.91451823,26.26581139,0.415119192,1.768954597,60.04977867,35.95106896,0.335005088,1.410431464,102.9264174,78.01573478,7.088520836,0.94534729,0.465194174,1.775781965,6.300213698,15.33081528,0.523421156,0.510158352,39.83637164,36.88239818,1.527848219,0.645057151,0.513160545,0.778111234,12.18865816,0.530692774,0.657006007,0.57813526,0.534731161,0.461974635,4.150102225,3.707362538,0.50092559
3.581,312.1473925,Phenylalanylphenylalanine,C18H20N2O3,HMDB0013302,1134.471886,729.8635312,117.7071816,12.27301296,9.399518311,8.357129587,7.146538587,11.15918676,1749.697789,921.9863833,1028.318819,1273.353631,1089.939835,889.508751,2528.533274,1415.731046,579.1048282,90.35549307,898.0266619,550.6554227,1030.052105,996.9531182,696.0859345,758.6022937,779.2432133,1312.585792,744.530643,1410.288635,1758.948317,1831.360739,1818.601463,1983.171927,1482.945059,1206.217479,1967.461599,1841.435156,1862.54399,2012.459901,2207.840136,1350.135679,4674.743092,1141.333639,2050.899343,1849.831951,1816.528654,595.172458,744.4904855,1683.138633,1594.201317
8.85,312.2300595,13-L-Hydroperoxylinoleic acid ,C18H32O4,HMDB0003871,77.35501731,371.3484363,202.6452913,97.09862619,116.2732295,167.4433925,89.83967656,174.433389,101.24021,45.65830465,106.9921842,86.0919423,35.6334145,101.7519824,79.10380759,111.0349367,45.08203808,38.71857428,25.65938328,104.0007858,111.3316472,75.07241546,18.3145771,82.68014415,91.22854483,58.04457243,134.2525719,111.1258641,132.2482353,88.32857491,186.0392252,162.2633628,99.83844701,108.992124,240.4726994,160.2773415,84.17397945,102.9710466,115.2819835,73.4002874,254.0940103,147.5754599,102.6833953,88.99407686,101.5883513,39.74749034,121.5749485,199.0763081,93.47463615
13.251,312.3028305,Arachidic acid,C20H40O2,HMDB0002212,160.7102514,333.5873287,118.9909401,25.02841033,261.1306695,140.5917025,257.2911363,186.5834766,198.0029575,176.9403979,200.7189542,210.1774938,264.8369539,216.4179924,146.2231482,246.6485577,269.8378305,167.7364233,147.3752947,146.4229849,116.8879847,235.136355,189.1363838,189.1786326,177.267882,156.4963956,263.1840306,165.7999816,136.5905429,137.2347907,151.1870099,160.1011311,162.6144533,262.4373411,205.1811377,241.5923698,164.5193456,217.5954602,166.0747957,106.0326908,22.32758522,185.9806659,180.2979225,169.0691752,178.9421003,137.7861711,171.9104436,250.5057465,194.3801896
7.857,314.1881947,Momilactone A,C20H26O3,HMDB0036748,2.884931048,0.885831018,1.981842189,2.767131624,1.54136045,7.375304012,2.162466196,1.884807342,0.454099163,1.42310879,2.228957016,2.654692916,4.577522394,1.416694335,3.024878938,1.628706073,0.383942423,2.008659513,1.475069804,2.138732923,1.194565521,1.032560204,2.51074934,2.498696214,2.583401973,2.493239842,1.555594306,2.517155165,2.371816303,1.565763706,4.584680987,1.795567002,2.363909705,1.930783827,3.837584404,9.504685803,2.191562541,2.234627564,2.413855596,0.467370146,2.056307266,2.1358283,1.474094276,3.459858082,2.846792807,3.188904537,2.684251129,2.130940578,2.356072054
9.176,314.2457096,"12,13-DHOME",C18H34O4,HMDB0004705,57.31203477,71.76583589,57.63438616,54.42225385,84.16462182,109.5154063,102.063063,79.23943797,74.76604945,14.70567266,112.5066534,36.07593355,91.01491564,147.530934,55.30546522,37.97027644,46.11784184,72.15576406,41.23814021,70.60738024,24.52687498,41.43512165,40.6840547,65.24196368,31.98462328,2.696388473,20.01441555,126.7844477,38.37924957,35.6692365,45.49761724,54.17706324,22.83167388,40.19450466,54.03979002,35.33279142,18.65885382,50.57289317,6.192477439,27.38997745,30.41771752,7.220593471,7.998618613,38.37245079,5.068024826,17.78436224,64.06246469,64.75284292,39.5202351
8.028,316.2613596,"(9S,10S)-9,10-dihydroxyoctadecanoate",C18H36O4,HMDB0059633,18.16604897,14.88696807,15.63126755,15.58071037,23.39909038,20.25740808,17.37225493,20.09962277,21.1264105,19.30183459,17.06266752,13.91521196,87.63510233,19.26808505,29.11730316,23.15804833,19.16323292,13.12433378,15.97737481,16.00748479,19.28645415,20.83086632,10.27874428,19.60522561,26.53511533,17.15357996,23.100866,21.60090873,16.78649065,18.87608476,20.72785425,17.29554536,23.64592788,21.75774028,19.17495193,20.22113378,17.50368636,46.66757655,26.98932713,20.15229237,32.72145287,21.83034199,17.72587768,20.68484212,20.17888891,14.71787208,22.52255825,18.98554016,19.63835793
3.951,318.119127, fluvoxamino acid ,C14H17F3N2O3,HMDB0060950,0.56144215,0.396823188,0.565291835,2.152336788,0.54961595,0.435424782,0.492927588,108.6773044,1.052539823,0.886092281,0.977170609,1.510718013,0.818138751,1.172460175,2.119634096,0.739358984,1.011514896,2.016405385,0.612618458,4.111009974,1.072072353,1.495014601,2.321694547,1.489469636,1.279740523,3.261675773,0.766345361,1.24125931,0.64587837,1.302451148,0.717547765,0.59668944,1.373635061,0.606285118,0.494558234,0.576799149,0.559820657,0.536085757,0.715545303,1.016640741,1.323133273,1.078818895,0.607754384,27.66572758,0.664190759,0.847756371,0.821403013,0.620321171,0.772310851
8.676,318.2194948,12-KETE,C20H30O3,HMDB0013633,15.40925526,174.6660857,62.73826692,98.07035952,27.57530513,116.6294446,39.42682626,95.37560841,24.01522221,1.975700018,2.025951949,1.680540898,2.148797439,1.949239384,2.500056331,2.045775739,1.582318656,1.290586815,2.041841296,1.641598906,2.271919228,2.008816214,1.58616648,1.792996776,44.69601058,17.0196331,8.223350401,19.93568836,23.83328666,30.33764071,26.32327687,22.95040141,6.885677574,14.96110809,17.24557684,22.41551102,14.37893891,11.58639076,41.97339867,22.1235297,32.92269072,15.89385148,9.605750486,10.89465033,17.21385786,3.012867269,7.0698853,19.97831161,17.67341592
4.733,320.1471177, Valproic acid glucuronide ,C14H24O8,HMDB0000901,0.396181861,0.292141328,1.192424414,0.799748447,0.357427759,0.270914765,22.02614989,0.346617391,0.9111318,0.61503101,0.366114743,0.391742658,0.556714444,2.426005828,1.242667023,1.054542236,0.304301715,0.8378046,0.340879674,0.973931855,0.409659241,0.330001723,0.255817555,1.997209418,0.477722203,0.387261019,0.746534403,0.353014634,4.073156863,0.378458029,0.353020227,0.335957045,0.36864578,0.359337057,1.301445191,0.381314335,0.421806561,0.461872528,0.427928025,0.437524723,0.736787283,0.407027246,0.399176184,0.382109422,0.428423344,0.349273841,0.383502994,0.390483414,0.380160724
9.265,320.2351449,12-HETE ,C20H32O3,HMDB0006111,339.5967673,3546.497613,1814.289502,2785.316861,807.0163575,2891.696457,668.7322583,1861.748165,743.6498472,7.695707426,4.443201904,7.212319368,6.270211819,4.544466403,8.182743111,4.733606274,9.139675085,5.201186315,7.144861264,4.098008918,8.950994792,6.007131421,9.648040946,6.817741854,1481.994144,364.0670383,233.2742425,692.8571076,709.5761567,497.8634245,1472.741795,1304.121389,208.8010034,1040.400964,1389.082779,1053.048984,647.3809804,409.4302983,1667.659498,488.0624026,1198.960858,762.954002,394.8537554,394.0893688,469.0420242,28.0705703,126.0646476,1939.498975,379.1418111
9.276,322.250795,8-HETrE,C20H34O3,HMDB0060052,15.19597233,267.2749825,378.2076973,76.19207412,127.4418179,210.1621698,73.15770268,164.3744822,94.40737617,9.027735422,4.881025514,4.211527791,4.953002635,4.223608111,4.744244459,4.054907282,3.443399953,2.469971731,3.666652028,2.809613274,3.209279199,4.274239774,5.046290866,3.735520702,28.04947433,38.09382675,10.98142421,50.12656713,19.73499565,47.83100778,67.66670526,58.16517712,46.32701796,32.48540534,39.3912636,58.18933972,65.77696188,18.64239082,57.16863455,11.696095,85.42108861,29.58403196,33.36909642,22.0008804,21.35464147,5.272192122,7.002977712,26.26980552,16.86972624
4.197,323.051851,"Cytidine monophosphate	",C9H14N3O8P,HMDB0000095,26.55408689,21.36420838,20.15977504,51.75441132,28.35475066,19.5598505,18.12183228,29.56800752,18.7755953,39.39451007,24.96348485,31.02682739,27.90516575,26.47657452,37.40792567,39.17189452,25.73019832,25.55132979,28.97886927,23.68522699,26.60530249,22.29019515,41.78278648,30.60655721,27.59355092,27.25057292,16.82147314,23.06345243,28.06103721,23.43381478,34.97959017,43.62998025,29.58400387,54.06847304,37.14211828,28.6545161,32.70356596,30.15859012,28.27500952,27.38085838,62.85393279,21.90037121,54.34689435,38.15860636,39.15738473,19.67824745,35.34087988,35.51145986,42.03760754
10.233,326.2245802,2-Hydroxydesogestrel,C22H30O2,HMDB0060719,4.653464339,19.40288905,23.1386209,2.425367988,14.20403678,9.657205154,5.541592257,23.52569884,7.967000668,2.038415058,2.391453721,2.873871767,0.58988254,3.031233257,4.398853691,2.645741892,3.486046389,4.036162677,5.575551103,4.667804238,1.549861867,3.328251057,2.254300775,2.364545788,2.901053753,5.027761412,3.356323107,8.477177783,4.788797018,8.00568652,5.500414478,5.406153114,9.08757388,3.999952714,5.309893647,6.011105729,4.032823187,6.472416787,0.5547688,2.883631741,4.317859567,4.594118346,4.135920702,0.642867836,8.641222347,8.725255543,6.226007972,6.633722617,5.234947507
1.034,327.0954165,Acetaminophen glucuronide,C14H17NO8,HMDB0010316,6.076484071,5.289526849,2324.309954,4127.840404,7.139217555,7.593001134,773.2217345,8.051296941,8.699122934,9.046424696,6.707444755,417.965776,301.6181908,6.196928208,9.929442796,831.2067663,8.544965668,349.7273217,8.465529009,6.357086967,117.7172558,6.304035326,7.878921608,567.3989584,7.088684536,6.294703906,7.790277443,10.49929299,7.582058682,8.697625481,7.805498009,6.51640442,1460.348115,8.771046217,15.66633563,7.931639318,8.884268167,6.166322817,9.287597846,6.512167571,10.34050415,7.729469416,9.994300109,8.061216911,9.895824618,7.095848123,7.232136175,442.9716733,6.497654302
10.683,328.2402303,Docosahexaenoic acid,C22H32O2,HMDB0002183,2471.676102,7339.495077,5240.060608,1662.377082,2907.850205,4259.673146,2479.83514,6871.707432,2269.536708,2317.330133,1446.403445,2204.99196,927.7715111,1733.868641,1957.404081,1614.235871,1851.428284,1869.190629,2149.172699,1954.618343,890.2413172,1644.651066,1180.979301,2420.541871,1010.26541,1273.323285,1530.717891,2406.631719,1826.335471,3881.597571,2176.31193,2445.892894,2634.706853,1129.864214,2094.790186,1367.376984,1747.967235,1586.189047,1454.165948,1234.986693,1814.301127,2179.546599,1784.918192,1628.825677,2295.998897,5688.393481,2179.671268,2173.990397,1188.231766
7.695,329.2202231,6-Keto-decanoylcarnitine,C17H31NO5,HMDB0013202,16.713241,37.15259013,93.33956508,195.5300016,38.97331522,10.52526558,13.5328597,19.67611885,8.481772777,99.75178724,13.61811608,62.29872393,22.22488771,7.025870643,48.74485359,19.73734254,2.58523549,5.423634925,193.3087562,67.8466379,14.15226767,15.48983393,22.37054875,68.50803497,15.94526516,65.5108355,50.38436102,8.931642706,45.82830883,59.5829388,79.99294648,76.28150023,66.67165787,173.8607453,73.76372783,48.33413214,42.80644886,28.68756693,13.41854216,13.37902459,9.730243129,38.88310816,33.04605949,15.10672515,11.22455756,104.6935559,6.229877475,88.87956513,84.30090631
5.688,330.2406242,"9,12,13-TriHOME",C18H34O5,HMDB0004708,82.95139652,52.46248495,32.93361248,38.12201253,42.31444103,72.05120396,63.44178612,61.66069632,95.27356391,31.55845253,25.42345545,45.83724919,51.66210004,30.32152528,49.88118081,70.72761298,53.41126026,39.70346767,38.66378101,34.1381538,65.77446548,44.4649621,22.83442593,34.39825211,69.8877201,36.1320725,46.93014089,43.76759574,33.08640936,36.61021546,54.68949224,35.73176153,40.04776274,38.30961104,30.96401316,61.38879813,44.24261821,86.87321655,94.34439155,37.35720296,286.5708096,50.09674746,43.07768938,70.13857777,35.17041526,31.16791028,118.3767367,41.28251195,35.0001133
11.206,330.2558803,Docosapentaenoic acid (22n-3),C22H34O2,HMDB0006528,279.5675166,1236.564075,897.8831518,296.2234601,1085.988796,687.6664816,362.849321,887.3377575,447.8581305,307.468423,290.5279449,838.3413499,189.3705994,267.0899837,558.6591805,236.6749452,281.1974181,366.4982158,647.8526306,313.3380292,194.4390846,255.9051327,268.1538116,465.6866433,227.8553368,237.4683746,253.6221384,318.4746162,336.5544268,408.3678845,604.8270972,640.5654319,797.8793956,420.5016387,517.3446058,259.0469457,363.6763328,266.3660805,293.8583486,336.3553613,241.6522811,336.5499437,195.3346221,316.8709364,324.6176917,364.8394306,348.724346,509.6710601,180.7543982
6.578,332.1835033,Neomenthol-glucuronide,C16H28O7,HMDB0060012,18.02949091,23.79315664,4.456470398,31.21796783,21.1909146,19.49624285,8.841136535,6.802105456,35.97656377,14.63723073,36.31530127,14.33271112,18.47746018,13.15808825,9.043728974,8.602043396,15.6940561,25.63764668,11.22358095,34.2779162,18.2733973,10.37577597,15.27501049,63.55976426,7.9405812,28.30765631,21.45276276,11.74389304,10.12267961,15.61897863,3.882059232,18.36032753,18.29948979,5.908889956,12.97780002,13.73361774,19.90973216,7.496546021,9.567901974,36.01542655,75.28579909,20.39452484,14.19849717,14.6694405,12.90211891,45.88527466,39.75190157,11.81427361,24.38308728
6.579,332.1987594,11b-Hydroxyprogesterone,C20H28O4,HMDB0004031,16.62104317,25.72270628,51.20831834,73.90765689,27.01431375,13.13385232,26.82762635,11.01194699,60.23159976,142.5300711,14.75375808,40.19965424,51.36055279,40.30793973,16.9565002,24.46178834,23.55355953,17.95390219,13.11307724,7.463426797,13.58397713,82.38395742,217.5738134,3.354272254,17.31026457,54.98057011,86.91177024,37.24404386,8.320730361,47.10619451,211.6085049,107.7242711,57.3147978,29.28550431,170.6133539,42.36691067,95.62024508,78.34756995,4.5619223,23.15361588,50.93510273,43.57379854,69.810848,82.27384141,16.13794087,22.99157954,38.00281133,33.25835837,21.2793767
11.489,332.2715304,Adrenic acid,C22H36O2,HMDB0002226,310.1558995,2044.928249,805.7280139,249.6149172,974.5245421,823.9695294,425.7326635,1542.338773,671.2662146,407.1868519,403.4800538,731.4933972,293.6661547,373.1019578,512.6290102,267.378476,368.1992304,485.1489632,740.164148,365.3295012,231.8238874,357.9192449,321.6803714,551.0031773,159.5129511,233.8001415,271.0673393,303.3666918,330.3474129,457.0491569,544.1782333,573.0425755,586.0801925,369.719222,457.1566809,421.5971019,283.2059553,238.771432,297.340121,317.9477063,296.2395735,393.2627771,261.6607792,334.285216,330.4974697,400.3221269,393.0689452,336.9393808,265.1986018
6.825,334.2144094,"15-Keto-13,14-dihydroprostaglandin A2",C20H30O4,HMDB0001244,3.31330939,34.62506873,12.85996443,19.75845883,10.48547778,42.00151605,5.411559288,28.16427174,27.65524957,35.99809042,3.272708348,8.459976264,13.90699111,12.36805369,9.346954989,11.48422584,3.292764059,6.310062134,3.004803384,3.39494728,10.59623272,12.61155183,57.34829318,3.257708059,16.05731414,8.520125058,13.34580567,35.68691193,5.253769721,15.02916218,103.0935107,42.09536362,17.79512274,15.15598836,55.72478242,13.86268185,18.67083733,71.64742902,7.475957582,7.546495097,12.73247847,10.91615822,16.64996985,21.91598227,3.608052861,2.734404134,7.747559635,10.47696542,5.680253193
11.978,334.2871805,Docosatrienoic acid,C22H38O2,HMDB0002823,25.8583006,189.7263797,59.89534034,23.1503026,103.3285328,59.25691586,63.68711318,94.49532895,60.65861182,57.2396474,47.52776901,44.38071016,30.6100111,48.83117481,64.74433213,25.75364872,32.54105981,62.55898023,93.0093249,21.25030617,17.58785488,34.38048328,49.83359947,40.1455201,7.816072313,33.39678023,35.14281624,47.61252428,25.76517464,43.25869121,47.86343981,57.9260158,63.86071531,44.03754402,46.15551805,61.50781772,28.27906414,27.95260033,27.08493963,14.28592768,18.3153135,42.22732143,19.17320478,30.97249497,36.78144008,38.18254907,54.52308624,36.13065363,30.17902705
10.777,336.2300595,12(S)-HPETE,C20H32O4,HMDB0004243,162.7999526,546.8389479,352.6460152,246.6497705,649.9713819,467.139244,303.7659783,488.0525761,266.0310915,328.5033767,301.2684754,328.566932,164.2623553,160.0495172,296.7074883,282.6849633,236.8305243,395.7037599,422.25309,396.1794689,220.7323973,133.0399118,128.0848239,368.8177914,109.5550964,140.3536022,135.1633945,231.193553,226.1650774,245.0856515,367.9467023,332.7157421,363.025531,366.0340444,334.0435302,221.4978629,216.0270717,179.4697974,282.4577842,512.0379927,282.088362,168.7296796,112.7475957,346.6656813,170.2120813,292.0763568,219.920688,220.3872786,189.4769328
7.151,336.2300595,"14,15-DiHETE",C20H32O4,HMDB0010204,11.17649839,205.4971566,166.0933814,135.5023981,42.62053914,150.7452688,29.48177139,89.92052667,41.6881032,4.786540095,4.121674258,3.552179262,4.035213749,3.702451688,5.665887214,4.558449502,3.137968962,2.227350072,3.86347628,4.338763126,4.429296354,4.028715963,3.468865136,3.941088873,39.62478659,19.89618782,16.30144388,32.32188403,21.26056036,25.1869706,43.93527738,61.74554905,12.05472707,42.92692354,54.87837228,43.32958886,43.90285538,15.93162835,56.55388764,15.18893666,46.2416733,25.34984608,12.98777434,19.19333564,21.46371411,3.744017928,7.535017536,58.31414209,13.94599703
12.546,336.3028305,Docosadienoate (22:2n6),C22H40O2,HMDB0061714,36.77246426,111.1555538,41.79126476,10.73940904,68.46652783,42.68494177,32.09931612,91.57905274,69.74351977,38.26398528,27.52027192,41.75944482,37.04448827,26.96410479,21.53979615,39.65498228,31.26541517,29.73254893,51.07789748,29.11485459,22.00768089,25.27490735,24.39601709,35.50416727,8.926339258,17.32035032,25.59023841,25.87500966,22.56537547,23.94549316,42.86011657,36.8515053,34.8109178,20.37034909,30.69805619,34.55527557,30.53691655,37.0682169,19.29096572,17.18241075,13.58583374,26.84815832,11.73341904,24.13584585,14.76791218,30.437742,57.54107136,32.37556305,18.23671238
11.508,338.2457096,"14,15-DiHETrE",C20H34O4,HMDB0002265,333.3553727,321.4148281,265.7652691,146.4456456,421.8198652,289.1485642,371.7738028,481.0548184,262.9774236,346.6620235,388.761322,362.4404245,360.4803583,331.9526591,424.006689,398.7488995,305.3534138,233.2599207,376.3258468,308.1789041,331.5546916,330.4406262,234.6130376,398.1049802,315.5497818,329.5111518,293.2366193,359.3307393,353.6878728,334.7366511,383.1113731,374.8593052,322.3394201,395.4618072,255.488823,318.3010029,352.7762192,386.6296323,353.9503799,420.9755982,186.5002245,349.1636592,280.4367649,435.9374008,408.9949967,316.2604053,394.4112964,356.0210835,334.8683406
7.349,338.2457096,"8,9-DiHETrE",C20H34O4,HMDB0002311,15.52318477,35.33574096,44.62003948,12.62557154,13.20357058,35.34404532,7.895072454,22.93656632,10.1438098,190.2646156,0.938457256,0.90063626,8.30337397,1.105531424,1.207530108,0.911275509,6.09671323,0.674365413,10.1121583,19.24719783,1.067780352,10.10635274,0.680621479,0.972456696,63.8710494,5.057039328,2.414008731,31.28882302,3.190890839,43.98660619,77.82147893,8.642418791,3.365984036,4.260627997,6.74335368,7.602175207,9.13268901,3.543652926,6.834919134,262.0397229,7.055481779,3.913464618,2.393674986,3.185464274,3.615990577,0.92587041,0.924466664,4.033550204,22.52879697
13.334,338.3184806,Erucic acid,C22H42O2,HMDB0002068,1669.379454,793.6851843,96.16519339,83.1301122,857.3109245,508.5258532,541.0921826,1701.081437,1068.059574,135.0968868,74.23524434,479.2240875,445.7193167,231.2134161,45.67919069,1328.6961,58.04120258,103.6886698,148.515702,180.2199584,1262.888775,97.93877532,50.24725586,73.75021389,45.47465033,116.5569282,129.6270916,118.6693666,33.90462867,43.00769924,293.9832278,274.8812209,103.8747726,42.62505798,224.4472986,932.8870076,158.1794629,1822.482897,115.6336353,81.69497259,499.2481105,138.4513343,32.68593426,128.7196314,129.9131616,98.107694,2629.301402,220.1304898,141.8063007
10.678,339.2773441,Oleoyl glycine,C20H37NO3,HMDB0013631,6.304886312,12.67693919,7.737964989,3.919306007,13.3627325,11.89077107,6.806002857,16.28875633,7.084437324,11.30022691,7.207726931,11.07900195,8.718341055,7.606954122,4.562757939,6.405283316,6.605874101,10.09908282,7.929027899,11.25117397,4.073421097,7.146719935,5.142793241,13.71996369,4.370235808,5.464079573,8.360519974,5.079104968,6.529087281,7.355326668,8.121394754,11.8156006,8.273155778,4.820836276,12.69221927,7.007427293,3.996600957,7.32388421,6.271047314,9.909530232,5.211248048,4.876493431,3.486144706,11.22634014,3.594213626,5.416192904,6.440131014,9.586108534,6.77191481
14.377,340.3341307,Behenic acid,C22H44O2,HMDB0000944,107.4997262,159.8892481,52.98876094,17.85183481,90.01915649,59.26622023,161.0549929,99.41617921,111.2583591,105.4093503,97.24160858,100.3301191,167.1708258,184.3544461,78.76949155,127.1460596,131.920594,78.98617185,60.94750975,61.23298422,97.1673387,260.2172442,83.7475684,75.14332357,122.4451428,82.48936557,216.2368308,71.98773594,57.1022451,68.93072757,71.34624689,62.82805051,58.54699253,91.25113072,91.7072368,115.4161564,76.89336038,98.75067498,103.0901886,46.70350225,17.7900516,135.6627889,84.90052175,74.88071904,96.00078332,67.14988589,95.31072785,159.7063205,153.4723615
8.938,342.2194948,17-Hydroxymethylethisterone,C22H30O3,HMDB0060710,1.326978356,7.420816841,5.698145597,3.772033458,1.438401185,6.567583378,1.168638469,3.050734836,1.055649383,1.412361628,1.428268109,1.245077182,1.488277515,1.305401153,1.607071925,1.139931947,1.322829316,1.004312581,1.221304876,1.28818507,1.440142467,1.392462818,0.974526135,1.514016258,1.625316804,1.415100794,1.290308695,3.169445241,1.626930498,1.378510949,2.686606875,1.606552993,1.384220067,1.911336641,4.995234299,1.486107248,1.377856473,1.374811209,2.132602453,1.356665633,2.650030611,1.502829675,1.644412541,1.406610677,1.604120269,1.08256345,1.297956386,3.848585131,1.364056588
10.017,343.2722587,Dodecanoylcarnitine,C19H37NO4,HMDB0002250,27.72847941,23.43502822,24.91788757,9.267741461,23.24567899,19.45167723,20.40145792,28.46702492,18.64095784,22.59946682,23.81346628,23.1262285,24.52028504,18.55349887,30.42399524,17.0455952,16.21528676,22.31958667,19.41551971,23.32855791,24.36507822,17.95541558,22.30903643,24.89447516,30.16356771,27.43823377,20.52039918,23.08239586,22.37992765,23.6059396,25.41227067,20.16800051,35.79954148,20.72539113,19.74299579,24.32990223,20.81280374,24.09719671,26.73603694,30.22373655,15.67760351,24.60167684,18.60162776,25.90458335,22.55859854,19.95339081,25.95454231,18.73931334,26.05366766
9.361,344.2351449,4-HDoHE,C22H32O3,HMDB0060049,112.1603621,609.5739444,532.0471782,399.7960103,146.3949372,767.179698,91.017,404.6278105,156.8210602,1.111440502,0.924816953,1.576206437,0.970819683,0.858668249,1.203824589,0.895223044,1.843126514,0.786143851,0.995389736,0.920373172,1.151362129,0.86481065,1.667699711,0.939102459,297.2630531,78.81510208,36.48534612,223.2317031,123.3518639,162.2995164,253.8216645,230.2754686,40.17056497,119.3303029,197.2624181,174.1352906,128.8495265,49.32564458,279.0644325,51.62461243,160.8698862,119.6912707,77.33227001,72.86379425,67.95066409,17.39301063,26.76537604,352.6357998,63.08061016
4.911,347.0630843,Adenosine monophosphate,C10H14N5O7P,HMDB0000045,7.873162413,9.681195375,2.884093648,3.586370281,14.3806448,9.044358934,0.371647284,4.882317732,7.317208421,3.156196214,16.6118323,5.708705106,3.108323332,3.686516607,8.144552592,9.3367609,5.159873204,3.886569616,9.904297098,20.59382904,8.167078679,4.647145241,1.825702344,10.26205753,10.27160939,6.204414692,7.525783104,4.130656486,17.97630681,4.796859314,19.4482156,18.24481381,11.46565269,6.05512829,1.617283338,3.086288388,3.441986649,11.47719159,26.09760552,7.769812007,10.22333886,11.02120543,7.727459718,4.297753243,11.26649149,1.264377609,15.23399603,3.033431237,4.633366401
8.078,350.2093241,15-Keto-prostaglandin E2,C20H30O5,HMDB0003175,0.628201487,7.150563589,2.335246752,5.419231425,0.700693334,6.888566671,0.672221525,4.494434548,1.284312522,0.64983784,0.776133578,0.534149266,0.621601167,1.584696474,0.884617991,0.728810469,0.889010308,0.441806788,0.655612865,0.583839653,0.691981713,0.972098378,0.634590735,0.729269697,2.528495425,0.746468987,0.755215796,1.768689181,2.695830637,1.183991908,10.51392686,6.626382573,1.791956418,0.845194873,6.123433995,2.597112557,1.799788852,1.861850929,7.77992577,1.141853841,5.58004476,2.321886631,1.836135782,1.335798023,1.655562558,0.556419578,0.61504825,12.9641621,0.628262107
9.098,350.2457096,Tetrahydrocorticosterone,C21H34O4,HMDB0000268,45.94434375,8.904551846,19.06733808,40.48430203,18.86731218,16.27831012,7.121826804,22.74371332,11.01871502,25.37652204,20.15396497,13.6423126,20.78473936,24.4525692,7.809209996,5.850704381,14.05588847,8.305511118,16.50225084,14.87986405,5.910205952,12.92487427,13.38751141,20.76078324,14.6085605,27.09346694,45.08687837,13.60210688,14.40345743,30.3811993,17.83725075,13.54330632,35.567028,13.79502085,21.09920901,25.51554644,15.26299295,17.75238686,30.93920505,26.11551727,23.70360834,10.47102247,13.13601334,22.69263937,9.319866391,35.30741183,18.46298941,7.235613983,16.48830656
6.908,351.2174597,Sphingosine 1-phosphate (d16:1-P),C16H34NO5P,HMDB0060061,38.97876009,15.27508575,20.27401122,17.98911452,19.09499409,17.8042007,21.95082387,20.0181241,19.8840671,33.16631071,43.03400298,37.08173101,45.2311832,34.72002906,31.57122474,37.10310502,27.07425007,20.56016555,24.86288572,14.73895185,26.59701383,38.32378729,36.42564108,30.16627128,34.45676752,21.93504544,22.921386,27.68441339,23.40051773,30.44526111,24.21840419,34.14760596,45.45468472,31.58735716,19.84901107,31.21633427,21.03033231,26.23742815,28.50373438,76.79795014,31.88086269,24.08054916,25.86186635,29.36271405,21.84477371,30.15039656,21.71597639,29.47455349,53.45446616
7.53,352.2249741,15-Keto-prostaglandin F2a ,C20H32O5,HMDB0004240,255.9484653,351.7248397,226.3771212,499.6150109,379.6170879,192.5657527,418.6113222,147.4632726,155.4918514,534.8537645,460.7677139,298.9845291,85.22717088,87.18614559,44.85322805,108.1581891,64.28775022,223.6946302,55.25611477,481.0665939,164.4448611,65.5799535,102.4766512,47.01227459,330.852917,255.3437653,205.2182943,170.4610403,297.6597013,108.6751004,121.2274108,151.6436376,162.6423684,129.1467306,123.1333303,147.7959702,356.6397814,223.9746482,160.7726078,1194.692026,161.2985391,125.619672,118.2789908,177.8280169,235.0095083,132.9084763,139.3983721,148.0291393,275.2618237
7.145,354.2406242,Prostaglandin H1,C20H34O5,HMDB0013041,16.14204434,223.8134786,254.3596185,130.755336,57.98252858,174.8025488,41.47983711,130.4355546,54.38910438,10.46635349,8.563098761,8.393820138,8.484518184,8.614120067,13.31925371,8.522362821,6.996802532,5.782510113,8.42933767,8.636006781,9.493513886,9.274022563,7.445226309,9.200966797,45.31043685,26.79256853,22.71066332,39.43240797,25.83221639,33.58184665,60.10672838,77.78229774,16.26708329,46.02229569,59.55704004,48.65774826,50.39520342,21.1355004,57.59448083,20.88227585,52.47994961,29.70110506,17.94167408,22.04926289,25.38749475,7.456360574,12.85226171,61.43802568,18.44109821
10.039,354.2770097,"MG(18:2(9Z,12Z)/0:0/0:0)",C21H38O4,HMDB0011568,35.60840345,28.50525993,25.64109847,50.55546721,42.24851649,25.0424925,16.9301233,31.49172238,27.1852913,24.23249528,22.8054184,24.87047186,32.07126884,20.08598171,20.4332334,7.945868654,16.05746723,12.23013937,12.97676123,22.82907688,11.88131455,13.79882638,30.39421801,38.92932104,28.38746224,37.56564922,44.89580771,23.00685106,25.85888946,21.5717479,32.44529553,21.20993518,56.13652941,15.58943765,48.54664184,31.14033647,24.32487645,26.58282435,56.08400517,36.1683618,48.44762982,25.68107567,23.15958096,24.51265887,16.69397062,22.95914682,31.61609368,20.44694808,31.99725637
14.657,354.3497807,Tricosanoic acid,C23H46O2,HMDB0001160,144.980442,107.5094166,72.37572527,28.11490176,87.15568243,59.32480544,56.49197365,46.86773552,66.04146381,96.66414846,78.81436635,64.75217469,131.2718064,101.8567028,162.3629079,53.1278472,55.40406514,26.43178721,85.8193398,54.71933437,47.58422077,74.64373621,53.44932505,134.8284818,59.83357163,54.93689614,104.9996139,75.69410078,66.5463233,74.47240307,61.15933152,83.52579185,112.0643913,77.09057123,87.75754723,79.52044532,64.41007158,140.4230596,69.12247404,114.1403167,65.82369537,95.33457967,97.57113367,71.31656107,68.20235414,98.99670073,114.6402496,107.775586,128.1513835
10.414,356.2351449,14-HDoHE,C23H32O3,HMDB0060044,132.0831287,615.8910202,142.5116553,127.9647521,432.0263318,263.1979385,130.705209,177.6337846,196.7428607,199.4728018,113.7015744,182.9160388,112.2043349,111.3111296,112.3473474,132.7221885,126.7989727,160.5753954,208.1359452,130.3859017,70.01035988,137.2930686,37.89107792,263.8122182,60.00345868,82.8958538,126.013326,96.84476713,251.3965883,237.6081806,233.8034378,197.4757598,177.2216101,143.2433687,309.4977431,110.1612185,36.02044286,121.2287397,86.18294777,162.620581,195.8550677,38.49382346,97.30888465,171.9834404,165.4047419,168.3252195,130.1906921,123.5610838,109.5303518
3.937,360.1321364,Nitrendipine,C18H20N2O6,HMDB0015187,6.53110746,6.970355864,4.666459815,12.77119861,14.8229247,5.793773149,7.080324344,17.68619693,7.180862363,5.195659554,6.384125263,2.873776017,2.346247663,10.42901477,6.484032352,9.702549438,6.418496364,10.97362759,4.508751886,7.729194494,3.393819271,5.476852846,5.405316254,12.39990283,7.441798987,9.985456286,5.98417713,12.76292865,5.898263725,17.73959309,5.005202086,7.347292581,10.38008366,16.02277448,11.17277294,6.279943071,5.415624985,5.927524414,9.021687483,6.588908511,12.78299235,5.710778372,5.455072491,7.279446454,7.252591654,25.36765465,6.797919698,4.481613692,39.64736092
6.618,360.193674,Cortisone,C21H28O5,HMDB0002802,5.608027364,1.15296369,16.00740212,3.075675198,0.914670602,13.13240215,6.283461246,11.36474393,40.96734706,22.81328839,5.743612484,29.21265833,27.71687802,49.58060694,1.845508567,3.990947569,12.97740886,57.63812352,22.24901801,43.87897858,12.3765071,15.91172684,5.017229132,182.9980699,39.43039897,12.11584374,0.800618052,38.15564219,1.030216323,14.93820733,41.38531506,6.797129256,28.70553078,2.806724942,49.32665784,17.73612915,0.666490831,2.25092266,15.34871793,3.32331913,0.756471846,3.36918481,1.334058501,5.951814341,9.589352329,8.810674154,24.09086588,9.979507675,20.23856565
10.415,360.2300595,2-beta-hydroxymedroxyprogesterone,C22H32O4,HMDB0061064,108.2195653,716.9225242,83.26480097,101.4859901,322.9973255,260.4694546,130.5336735,382.0593467,196.4340889,213.1487761,134.8797751,169.8876046,63.3861654,101.1387801,103.6070597,122.7881395,137.4275355,105.3161308,196.2346227,129.5603716,66.10784559,137.1758504,35.73757321,184.7307967,24.16509607,47.93092933,113.407651,98.61344965,243.522582,203.0579634,145.5690411,290.9032729,175.1696491,127.7762842,163.3161841,151.8408374,35.84522941,138.2264463,69.66100339,165.8135325,181.8277659,39.61770138,36.25548727,192.7367067,145.1823299,83.26884253,131.2832829,99.17965875,85.94721674
4.894,362.2093241,18-Hydroxycorticosterone,C21H30O5,HMDB0000319,142.1551407,170.9663459,321.630798,645.8672375,229.9318264,211.0696754,211.3769291,209.0625909,342.1201714,89.28916799,153.6978416,151.1874938,168.9145593,311.7004689,220.4964071,162.6012268,171.0546095,217.5248804,263.714749,279.6713036,235.7530379,317.8138457,201.4562257,204.3933255,109.1493101,109.3449876,206.4024697,191.1621256,238.964355,177.9775703,232.5422602,215.2923899,107.5455681,284.5075578,220.544881,96.56872098,186.4567219,140.4210662,436.7839726,314.4213572,289.3692859,59.7926235,304.167614,101.2457911,242.9646922,272.5482965,145.9902711,145.0294586,199.8965617
11.001,362.2457096,"19,20-DiHDPA",C22H34O4,HMDB0010214,592.333077,961.6494595,688.6283021,442.9488929,974.3555336,689.2726846,731.9586991,932.893657,562.4776238,872.1838266,657.483792,714.4227931,660.8412908,768.01301,622.5010177,627.6106861,644.8707669,578.527129,831.9923535,721.0496145,353.8403494,737.8613171,402.3922194,795.1296803,337.9133917,462.2396099,714.179606,693.1442326,723.2911583,650.7891793,748.8361372,781.7718666,702.6456506,795.6084597,329.0393683,756.7138799,631.286988,664.3698447,585.8975982,715.1927085,540.3737985,761.9010254,609.5231653,721.577974,755.8023027,808.8420572,730.8261975,911.3129432,743.3812884
10.213,364.2402303,Quinestrol,C25H32O2,HMDB0015579,1.137278268,21.93196158,13.27424385,3.023904674,32.15308363,11.73478429,29.38825564,7.844295976,8.369440861,2.278003416,1.597178105,3.121338464,2.614583033,0.731381821,4.921524215,5.242282962,3.452986662,0.814776984,1.560195044,1.581584459,3.566394112,0.641322849,4.792065392,0.494447107,0.929795101,9.229263435,2.972381771,5.733480781,1.569261736,4.437611302,2.808078566,2.895572965,1.941556676,2.40120731,11.08861106,12.14123117,31.55308953,19.95656257,3.417034525,8.562620641,0.979556047,3.640908753,1.964789422,9.814875841,10.1042261,1.464628455,1.99071735,4.358395705,6.417081609
8.431,366.2406242,5alpha-Tetrahydrocortisol,C21H34O5,HMDB0000526,2.514379726,32.06440818,31.20787769,45.45766068,6.684752473,60.31478035,2.284681888,54.25814102,23.63886743,2.474031523,2.46395139,2.141607404,2.363715099,2.405646153,3.016373453,2.392897584,1.920386549,1.599186559,4.371185781,2.438619146,2.506479258,2.767454169,5.131691869,2.357352871,9.082890478,9.144696215,13.1654716,12.27150922,34.97797669,7.962476116,71.11223278,53.84451649,18.28883065,7.011931875,46.00416925,26.81011071,29.32819569,25.30994964,21.54451744,10.34982093,48.30925008,34.9323546,21.65634083,14.34723989,10.17371133,2.204156994,3.674491057,33.80435167,4.461384899
14.449,366.3497807,Nervonic acid,C24H46O2,HMDB0002368,189.8727803,226.433313,164.3625568,37.55885151,224.060624,167.8864524,219.9207889,281.7327571,195.5915514,187.9517136,216.695979,177.7677584,224.8555005,223.1798364,154.8576654,197.3755306,158.1097095,200.161209,177.3806446,191.939388,183.3541831,148.5636768,115.6732057,236.1314305,133.1260986,131.9634904,125.83462,130.1016642,108.3432086,127.0943563,122.8197264,151.9883262,126.3071665,134.4367776,145.510547,146.7490889,142.8259606,177.5411293,92.90878335,109.1690307,23.91479658,150.9301205,119.4709215,160.0231092,112.1782361,128.0348047,280.049671,123.9169093,108.9071702
12.343,367.2722587,"3, 5-Tetradecadiencarnitine",C21H37NO4,HMDB0013331,51.95977666,55.05896018,48.29256973,14.87962902,70.80279979,50.4880964,72.46706933,73.01429403,52.21322128,69.24692176,59.30790479,69.38082941,64.67087598,51.37227153,68.43626607,59.44151347,57.17287917,52.30380244,64.96889143,54.90032987,45.17977934,61.95372645,48.19535646,67.99321779,45.86499654,49.82193648,56.76232781,63.66702,62.60251737,56.36626966,61.40909374,59.06551197,66.82325539,73.05816437,62.35580661,60.58784457,56.67806423,53.87818745,46.25113792,56.09281539,9.964130975,58.49777041,56.0571761,69.92458241,61.59529075,67.31044107,55.53756121,74.62536572,49.08489405
7.52,367.9079771,Triclosan sulfate,C12H7Cl3O5S,HMDB0061387,72.25596093,0.412284453,0.438897257,0.373141976,0.547012732,63.46092176,0.464470373,0.565654365,1.390319758,0.564891045,0.535606728,0.465078357,0.548935196,0.482633757,0.743772353,0.524531409,0.432993014,0.805424643,9.54533257,0.514815407,0.563800677,4.093618135,0.443833768,0.553937349,209.7217632,82.80440667,14.31618692,1.288419922,0.636566102,0.52848167,0.560186582,0.52969194,7.476090244,0.609834767,0.477148941,0.568840523,2.384131505,2.319500797,0.60841817,1.479655124,12.96894918,0.581732295,0.604156863,10.0839257,0.594733833,0.501381658,0.773408591,0.611109028,0.789409237
5.696,368.1657447,Testosterone sulfate,C19H28O5S,HMDB0002833,15479.41452,1101.278865,2754.486254,829.7641242,4883.513211,5330.726028,5828.947494,4568.276083,10059.70725,519.146171,4552.2293,7811.499292,8238.600241,12549.51796,492.8890343,4158.518576,2981.488993,1210.687706,11789.59547,11643.44811,10303.14514,2934.170504,7193.545756,7648.193547,2283.473875,4900.360149,1272.422633,4540.201817,8939.267013,8865.053984,3125.336025,6804.987917,4065.933346,4089.898354,5463.799203,6488.633422,13154.09223,7999.206511,10459.79037,2455.856384,5303.325103,2826.605963,8246.864545,19861.86771,5896.764996,9138.353686,15405.39988,2636.770772,4052.14543
7.669,368.1963904,LysoPA(i-13:0/0:0),C16H33O7P,HMDB0114764,0.497720167,8.704371984,1.948565653,0.36962329,0.538949791,1.399209043,0.452835619,0.522521869,0.978606314,0.638414649,0.496918906,0.444936173,0.496003333,0.421608823,0.945071217,0.484059752,0.477629469,0.402408298,0.454873066,0.473643721,0.551907189,0.46043478,0.347670087,0.501570477,0.70273997,0.588546577,0.472306347,0.698812472,0.521727457,0.584138988,0.486471794,0.526503433,0.486638798,1.242545474,0.525655345,2.283806827,0.967387241,0.572832938,0.548115015,0.558624336,1.996974739,0.853802556,1.190828206,0.732009543,0.608488218,0.492893743,0.522539421,0.556539579,0.516270288
7.508,368.2198888,11-Dehydro-thromboxane B2 ,C20H32O6,HMDB0004242,0.914034345,24.62852356,11.16707173,24.24333764,4.595365194,26.09488744,2.159640381,10.467118,3.605045002,0.750700272,0.711783485,0.618056265,0.753626416,0.641386151,0.988420887,0.697065169,0.575417112,0.777911649,0.64018205,0.776238325,1.182428675,0.668200408,0.589823708,0.736143584,9.24108096,2.232032286,0.930466654,3.562039155,3.244568338,3.772940852,9.373694976,9.536809063,1.497416765,4.879276646,6.129472355,7.050039685,3.093910104,1.636397729,9.247209109,2.14100219,4.632888789,2.573972753,2.108966676,0.87616129,2.912891577,0.947789443,0.785213713,11.34534554,1.64271314
8.338,368.2562743,Beta-Cortol,C21H36O5,HMDB0005821,5.076419472,3.39718061,5.973572665,7.877541404,3.416659133,4.752990827,1.176676408,2.751555322,3.035072611,5.501159743,6.722433699,2.730011443,5.12598468,3.545822482,7.874883105,1.999561659,1.087086749,1.743867343,3.719103274,3.772727171,1.69886066,1.99230203,8.326423331,4.301683056,3.922717933,9.680434782,11.17359751,3.352652469,3.870512409,1.788483721,8.326311766,2.170076986,11.91618997,1.438457749,10.17000381,1.401989666,2.546020163,6.342208297,5.359778222,5.362043407,9.065182134,3.745297469,5.211900558,2.536267052,1.84103204,3.292775177,8.008930141,1.620375289,12.47226173
15.345,368.3654308,Tetracosanoic acid ,C24H48O2,HMDB0002003,16.23991386,12.93539638,13.43209418,3.619364604,13.66146461,10.64009784,7.200773399,9.077908617,6.012122837,10.50328205,16.07429465,10.74365644,11.98279541,13.89344669,25.62780241,9.669546897,7.392146094,3.40684247,11.67992867,5.76263062,13.3029544,11.17817354,7.558791666,21.78295659,9.64904326,11.01222636,11.41948995,8.678155422,8.76173185,15.73785821,6.543588219,9.470390273,16.16635601,7.345165871,11.14932279,11.14224948,11.78846791,12.12525561,12.35291467,18.22999783,5.318917434,10.31983216,8.104218151,11.71982799,10.90472679,11.88878668,15.70310455,12.30568857,14.54855622
10.282,369.2879087,trans-2-Tetradecenoylcarnitine,C21H39NO4,HMDB0013329,8.955362887,8.284476007,7.664020862,3.387204217,10.12200986,8.649522875,6.287713929,9.265765435,8.649234154,9.810968158,12.06207602,9.842345109,9.888125709,9.920375591,10.68619342,6.168037327,7.314339321,12.0291998,7.467006867,14.19286495,5.156120867,7.403429396,7.150754068,11.92272203,7.833675135,7.763188445,8.355398219,8.303784927,10.88281291,8.668693723,9.111197898,13.06841393,10.65259624,7.124066254,10.46773472,6.977543553,5.275244999,6.524773217,11.81874536,11.7033926,8.755281485,9.007802577,6.322417624,9.15465648,7.143672208,5.784729644,7.758971046,9.729722056,9.794484967
6.08,370.1813948,Androsterone sulfate,C19H30O5S,HMDB0002759,134.694188,4.516828647,26.910408,43.53718651,9.444204941,174.7640332,96.15950402,25.3874092,205.5712288,23.66703471,129.9823041,196.448575,190.4027653,99.84197117,3.832986901,83.33834504,70.01950666,255.8932128,539.1256626,620.1524007,212.1250969,91.67726461,236.3529828,75.68055115,82.86282348,128.861081,61.70897442,83.86042316,232.9715001,198.8498349,35.05190287,171.0951776,10.16372321,63.16606076,255.1733311,89.92902407,47.60954459,282.1198618,103.2488747,94.84767467,206.6580312,41.48165688,219.0974085,151.5784163,104.9041268,362.5929954,256.1932473,72.45910245,119.5838343
9.493,376.1382844,Riboflavin,C17H20N4O6,HMDB0000244,22.03586981,44.56520711,43.70592777,28.30793249,40.88866307,38.14343783,54.92251482,86.63157789,26.88251561,33.67732166,43.16490793,32.99611273,45.08320341,24.60514888,24.64874913,44.02165865,72.83449181,32.15005063,29.24975771,28.9465074,23.02061612,19.41372296,28.89158417,32.61699484,27.58464637,18.36728559,25.32596516,25.17154356,33.1918303,25.37082389,36.19643174,36.75210166,41.4634665,40.13358305,47.1698926,38.44949112,38.71431085,25.89115463,20.9811793,44.07935864,31.06808134,28.89537279,20.20203147,28.27004468,39.36633363,18.00400375,28.03800909,26.52850279,23.31408582
7.898,376.1885886,16?-hydroxyprednisolone,C21H28O6,HMDB0061016,9.170024283,3.265404646,3.385769236,7.306213756,6.241344039,2.249480176,9.965249584,8.044288423,3.831812954,5.560411438,5.37627871,5.439763741,4.247424247,3.150546906,10.01019732,3.178643713,4.484574039,4.531235322,3.536308588,10.06560149,4.078529951,3.216082988,2.651980858,7.962486688,2.560513128,5.467007232,4.420945137,2.283811005,2.807597654,2.886408234,3.880174989,8.921451809,9.382295228,4.765804522,3.134226974,3.470711117,4.7453937,4.304304931,9.485860396,5.814450707,7.317504108,8.042907909,4.786021039,16.72542757,4.877434634,2.137655467,7.982786073,4.134899667,3.294446209
6.674,376.199822,Enalapril,C20H28N2O5,HMDB0014722,25.3247389,33.72896362,14.49192836,10.92450659,25.70294573,2.195980168,9.646070435,8.820314297,13.7060483,18.12742148,7.543786621,8.420546162,10.58883758,22.14912841,4.589372717,18.66306743,5.229183139,38.12338887,11.79832073,51.99773409,24.74118557,8.426647743,38.06325131,44.9050436,16.44540758,25.25397997,5.477635196,10.15196595,18.33975104,16.91860356,9.244886409,6.312068917,37.91240466,12.82211264,69.38682292,34.75156694,18.4814169,16.72895721,18.60116493,17.60250028,14.44369304,28.82346476,22.8360099,33.59903112,20.60517833,21.81054665,24.71440269,11.81071298,16.86453196
5.587,376.2249741,Resolvin D1,C22H32O5,HMDB0003733,6.220964456,12.05457131,12.8754984,9.066649207,2.777386178,21.51720681,3.91789626,8.558034539,3.50265527,2.797993952,2.595838161,3.529450276,3.092803392,3.632324609,2.919368654,2.604112962,1.740275587,3.170964589,4.540619446,5.144239164,4.430880298,2.164133714,2.476542827,3.861982565,2.781004007,2.601594603,1.855342713,9.368950253,4.114238396,3.785915324,4.753643817,5.610624459,3.02730822,3.031166027,4.251483095,3.301028886,5.727605627,4.286485311,4.706022865,2.655878216,6.494506714,2.174813715,3.966688209,6.8914692,3.512993931,3.900599699,6.624699459,2.993756356,2.924825308
9.201,376.2977451, Lithocholic acid,C24H40O3,HMDB0000761,17.59966703,0.576229831,37.26590274,25.50657618,9.776535641,37.58726359,3.140493323,0.820728998,24.21370628,2.577330807,3.907073727,3.064377452,8.408107701,20.45517764,0.812436622,7.550918923,1.54304101,7.339914461,9.574605799,6.424640509,10.59826201,10.05383761,0.466447793,7.494121223,10.32879996,5.740995727,18.13814161,24.63168829,0.569081931,17.04101611,30.07302925,10.64318795,5.583762943,3.141693616,5.526479059,4.960884467,6.061739393,7.949363031,9.180171432,0.670550573,3.331270988,3.234045583,5.894849446,3.539828456,0.900753089,1.054163781,4.424832301,0.739008864,8.62236565
13.188,376.3341307,"5-Nonadecyl-1,3-benzenediol ",C25H44O2,HMDB0030956,5.657481239,2.255627668,1.095746897,0.938365685,3.303421283,1.550065158,3.951449909,2.854361115,1.589878125,3.728980529,3.732357691,3.838492911,9.470710992,4.669235749,3.334490913,5.853292217,3.917215699,1.034704575,6.062392564,1.852192207,1.686817429,4.455377528,3.21775281,9.119359013,2.448424969,4.045114304,6.156059448,2.056426029,1.988471277,1.584162298,3.567647957,2.69659071,1.908783324,3.20124276,5.94460336,1.807119375,2.392996482,6.683511243,2.82494216,1.783785785,1.41752384,5.251696159,5.314437329,5.2444869,2.187806976,2.626300301,1.716781977,2.526431533,6.630981683
7.984,378.2042387,6-beta-hydrocortisol,C21H30O6,HMDB0061033,0.579780549,1.245539706,0.476602922,0.356277129,0.591407823,0.572824676,0.779440655,0.56553496,0.44101714,0.967613106,7.204335407,0.73690515,0.992043008,0.85506733,0.815798395,0.590786341,1.451877063,1.29887987,0.576331335,2.798435335,8.610086852,0.54733022,2.099190537,2.212392003,0.730409415,1.604979087,0.471115279,1.509031191,0.590543357,0.58309766,0.569296232,1.427322733,0.558973977,0.637070212,0.531482506,0.653261492,0.660441459,0.621626924,0.653932091,0.645321621,0.438880872,0.583857754,0.630931885,0.724965697,0.62266334,0.537225378,0.602550539,0.630743386,0.58793417
9.801,378.2770097,"MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)",C23H38O4,HMDB0004666,52.77300161,21.81390337,24.65971608,61.51738974,22.76969746,26.83686914,17.40823828,33.80039102,27.37874081,60.23725401,29.26342096,29.59875162,32.68024442,25.18412413,32.67137575,11.18385654,26.86023029,14.25817504,14.41193043,30.95333011,8.163217284,11.97283822,48.75508788,45.56236329,27.09472337,32.6976106,45.91643862,24.29686873,22.38851938,26.99963475,31.4548805,11.18488052,31.24541137,14.36667292,46.65680048,33.44852008,15.63732921,16.39338405,30.34631315,39.08670423,70.2984902,30.58426642,19.04226819,31.33922594,14.10714126,42.91497056,26.71151814,15.00850347,36.45773145
7.976,379.2487598,Sphingosine 1-phosphate,C18H38NO5P,HMDB0000277,467.5874223,343.0670725,346.846312,122.2127732,175.2109982,151.0582219,173.0678493,171.1902593,627.9634329,612.5278321,509.7794537,451.2044643,683.6662266,370.941096,496.0401777,394.3599868,362.3210908,172.8282417,389.3364999,291.521106,404.32708,541.2150554,556.9208616,344.0489596,427.3750958,303.6895182,297.1106854,449.155694,445.2157915,680.6963288,407.3810869,517.7560896,654.8907281,476.3808627,417.8212251,718.0601114,380.7996574,338.4795743,619.3086738,418.930225,400.3842324,690.8293093,583.6106147,490.1657391,375.5309453,354.6779773,306.2325138,478.2962804,533.3327768
8.241,381.2644099,Sphinganine 1-phosphate,C18H40NO5P,HMDB0001383,43.03087479,31.6629855,35.6184483,6.835335097,11.9241931,14.8475807,12.58743559,9.413998191,80.3609292,97.63961425,70.69425906,58.99390608,100.4357911,40.75274931,59.9974644,43.35128092,38.51302913,17.94793607,28.80555599,26.89795839,39.3914546,72.29732376,67.02852336,34.60042431,44.76445921,27.84272693,29.31131072,59.96924687,50.91125876,80.49520392,31.02663999,85.23258666,78.86821343,49.69368276,52.86069687,82.56192943,33.37942777,27.38630682,91.90849623,38.89306098,33.22405768,78.94488175,37.47636295,47.73264853,33.209413,28.89779512,29.86049009,41.01886692,58.35223044
16.142,382.3810808,Pentacosanoic acid,C25H50O2,HMDB0002361,78.47118217,75.3921199,122.6883621,21.07341211,87.05156438,57.16420492,38.78285104,63.02321023,42.53499618,68.95132314,79.11279721,69.82096599,75.53211235,59.91399807,104.8983914,58.07244463,33.77583416,23.55604237,59.12961926,32.17048873,56.71223021,49.45218386,36.99683452,87.51851795,51.48887349,93.52838281,46.53476237,24.93248584,43.64157085,83.15308428,30.64707637,30.14847078,61.61586295,44.80084791,67.77123552,58.35157418,68.38973757,61.2851623,61.54901199,100.7059042,34.5579345,59.2979927,45.44803502,65.4476876,59.21770457,77.18796729,47.8989448,77.39801408,104.0599123
5.586,383.1667477,Quetiapine,C21H25N3O2S,HMDB0005021,1.587657317,7.798688676,0.346564917,0.470031016,0.490436961,0.373045387,0.426743384,0.421130181,0.376868029,0.472854197,0.537513818,0.404586882,0.448857034,0.432824229,0.652733182,0.443605978,0.386784901,0.460914554,0.481151881,0.45688963,0.481560829,0.403324544,0.392006426,0.567316636,0.691883633,0.489482457,0.399169991,0.504954265,0.498213845,0.55126479,1.104855137,0.642506169,0.482160627,0.563501108,0.516678723,0.477379106,0.513844868,0.641627471,0.553025186,0.530671862,0.382988328,0.493732042,0.613074925,0.658251135,0.635617496,0.479452664,0.47416082,0.501578425,0.482188365
10.307,384.2300595,Ethynodiol Diacetate,C24H32O4,HMDB0014961,24.67513985,119.7710496,58.31557335,17.13656941,38.44072929,32.96116981,46.27082174,87.14516876,19.72793144,20.33036039,17.31916573,15.24655609,6.395634187,12.2886255,16.16666859,44.2180457,11.49912265,16.01053674,12.98253318,14.23011437,16.36684336,10.87838521,12.54229284,21.86283831,14.97359984,27.92157778,13.62620808,20.44081401,23.96220433,56.31916664,16.03786969,18.95906024,32.61069322,10.78615598,9.557402681,28.91719159,21.62131346,40.53175817,17.34989586,32.49636881,22.1411116,17.54113334,14.09699996,22.81569717,39.1187427,43.98910165,25.34454244,10.01697936,32.16059563
10.348,392.2562743,"20, 22-Dihydrodigoxigenin",C23H36O5,HMDB0060730,5.497157512,13.03149868,8.864137961,7.078199331,14.18630169,5.638366999,15.83240117,6.847725479,6.533496235,6.723160541,5.656569982,7.19888558,3.826515105,14.45809985,6.026038609,11.75860972,4.250921841,0.298188605,6.62952437,5.188606685,6.545447904,3.091164909,1.678810818,0.487590714,0.506724873,5.034766132,5.250229367,4.370238793,5.351433295,2.446343666,3.302878791,4.095960312,3.71100689,1.99904946,12.10853333,16.57257387,14.92140495,14.83505185,5.094448139,6.035923894,4.908757492,5.437682293,6.785232515,6.787954119,11.55581226,3.844091732,9.403275739,13.50503331,5.494229709
12.431,392.2926598,Chenodeoxycholic acid,C24H40O4,HMDB0000518,33.01550171,74.99710189,32.29413468,11.55607111,61.438376,34.96465397,41.75116872,76.87776694,46.92735484,33.92940451,34.62656929,46.40553238,33.95862186,28.81288932,15.06697745,32.65102174,27.70101015,41.45563381,40.41437413,39.8489515,20.03921471,21.01929803,16.61370239,46.96840137,5.000295351,16.21622796,26.8380088,29.09051171,18.3608925,17.70001355,32.20861723,52.59679054,25.75954633,22.89718547,35.35569155,29.59360808,27.9542302,35.6319124,16.59733785,18.04983306,15.56095378,19.37617106,9.107604648,28.19939184,14.12945711,34.36951693,46.44746487,32.61532868,21.10773176
7.875,392.2926598,Deoxycholic acid,C24H40O4,HMDB0000626,1066.971112,7.908448695,439.2577151,3482.234792,593.1037344,1332.791326,378.9778725,772.8198431,860.0501253,126.7163478,608.6443984,693.0367603,667.0554743,452.5733125,144.5689691,169.7411195,192.7269925,153.689121,617.4836768,32.68239236,505.5347046,822.0721051,212.8375234,137.2691683,425.9457734,526.7959669,2977.145588,469.2177431,124.1753217,660.9917261,211.119916,95.60847668,333.8748126,2060.496072,2175.178275,455.1487692,393.8443501,351.526112,1124.071171,166.2704025,447.9560268,349.0674754,613.829652,390.7453683,1007.66951,622.2936853,653.487731,1135.818226,1356.221185
6.756,396.1970448,Pregnenolone sulfate,C21H32O5S,HMDB0000774,440.0653189,69.34607858,189.8416419,157.3064162,92.65082004,228.4505234,115.2472387,126.5137349,555.1412815,9.888468216,212.653508,237.7993806,120.4900217,501.0820199,20.75652546,62.49740644,109.6424138,130.3044601,166.7997026,361.0478437,243.432539,93.6904643,128.0332133,221.7710377,108.7304833,179.8781773,66.5690732,118.157613,361.7776397,280.7332833,95.68559652,91.38697011,93.42902207,88.74391654,318.1504054,106.8333498,335.2253488,179.3917703,494.7545491,209.7296153,124.0595929,128.9446356,250.5718901,248.1904497,169.8589189,541.0849588,372.4385221,20.03774464,79.95759982
11.002,399.1450636,S-Adenosylmethionine,C15H23N6O5S,HMDB0001185,28.25628413,61.15489896,40.29636282,28.08938165,82.77268377,40.83746303,39.49710778,78.05190084,31.55192417,42.42692241,24.27105294,35.8691062,30.5441431,32.21054531,7.871197952,16.22454154,22.09442494,19.86596252,31.31997209,24.72843437,3.639868429,30.55483535,3.929981139,22.56264869,3.155904979,15.71173212,35.0569046,25.88004781,23.49387712,17.9654441,35.12078517,36.61682818,26.03172443,34.69662456,39.41214537,25.55913577,25.88333967,26.2183536,20.37328933,22.57390855,26.60427226,34.2024794,24.94270421,33.67230249,30.60158859,51.41354077,40.70443154,40.8194148,28.3899773
7.485,399.9438813,Perfluorohexane sulfonic acid,C6HF13O3S,HMDB0094700,14.90032113,17.04372566,95.1444972,24.5334822,13.51360217,5.609584688,9.501966383,11.63692342,113.433163,11.2659197,25.23180786,20.41812681,7.917385152,23.69233396,13.47370618,13.59807709,10.10157379,4.388837887,10.68222555,4.187657695,7.708667159,13.02216473,8.681785731,38.09406921,18.73246252,68.12974716,12.17075074,13.85788327,10.54307429,9.134367225,3.101937664,8.270586446,6.504566479,6.89619813,17.01063446,63.10871506,35.23616078,66.36655035,137.2541673,9.725702294,29.32041589,42.43477177,80.42756046,69.71732869,31.35459531,12.0188698,31.9572978,19.17385901,77.45950954
0.851,404.0021969,Uridine 5'-diphosphate,C9H14N2O12P2,HMDB0000295,86.38101924,81.26011579,83.93983444,47.63323712,98.48155006,77.47279786,78.48618688,88.05805517,78.33890032,91.19609236,74.03106125,100.8966163,84.00413994,109.7740699,143.9669972,112.8715877,112.6536824,66.27537874,100.2272303,108.7236475,116.4811443,103.3873873,73.81857828,80.43693507,92.74913156,83.79435659,83.77466277,103.788494,101.5519598,81.37061204,85.30641877,98.40464205,101.4101195,98.50513382,78.24578668,93.68237299,106.4498465,109.4913,92.16656019,124.066981,41.91295989,69.87602985,119.4445981,116.7725822,108.0379404,85.8803888,92.79747141,109.8289935,98.72203593
6.527,408.2875744,Cholic acid,C24H40O5,HMDB0000619,168.688325,33.97740589,84.30697891,515.9813145,34.95457011,43.10205921,11.92344126,58.9008548,19.03661241,50.58586527,65.27797773,31.19500148,7.260047963,3.412294685,87.4150206,9.289181616,14.08339006,10.36627879,35.79672216,12.51117626,12.56214646,32.20117443,89.17501622,36.08185594,32.48246532,123.3043706,1172.420673,75.22792634,25.23945038,23.38105982,27.77958752,64.72417349,22.07240853,1403.283489,989.1774997,108.2534192,49.43344114,26.77960525,776.9451383,36.26685849,2350.324741,125.9203747,489.4024543,77.90486092,1014.084299,219.3042893,23.1922945,4331.632179,1261.185224
5.57,410.184172,Quinaprilat,C23H26N2O5,HMDB0042005,0.469774055,2.869251447,0.347940387,0.337494114,0.561115393,0.404892619,0.488242732,0.481820591,0.431179679,0.54099872,0.614976645,0.457603807,0.51354325,0.495199906,0.612956171,0.507535448,0.442525703,0.468821947,0.460900058,0.522733449,0.550960093,0.439104428,0.448499719,0.629969678,0.676371208,0.506212868,0.456695649,0.570585348,0.497909095,0.551869393,0.510651281,0.48910722,0.551646329,0.644709046,0.47165306,0.479188527,0.554638953,0.542575825,0.574693934,0.528687651,0.373902116,0.50838748,0.611617458,0.507614952,0.586081723,0.468793956,0.46211529,0.517781205,0.468403121
10.683,410.2433401, LysoPA(0:0/16:0),C19H39O7P,HMDB0007849,116.9370285,329.5045316,236.5453525,76.41042108,136.5854921,200.9322904,128.8299432,330.9395007,105.887763,108.9414582,72.07081009,105.8567602,49.4142702,87.22683687,102.0989553,86.16443338,88.6041796,96.25569408,101.4771109,93.33215885,46.59937989,76.66557514,61.57874027,112.7099577,51.11330259,59.87576172,75.57842153,123.1295117,93.5979056,180.2993553,106.3034806,124.0849213,119.9828573,59.07807351,99.45289777,69.12524427,95.34316983,85.97279121,77.49644893,67.34025328,83.82306731,108.7364245,102.4538048,86.49819165,130.7003866,291.8435034,121.3772976,117.8229961,60.63888552
4.237,411.0500612,Carboxycelecoxib,C17H12F3N3O4S,HMDB0060571,0.365998601,0.365611902,0.321354352,0.370117588,0.439524622,0.305481493,0.318470218,0.36123583,7.775512082,0.420445166,0.435910697,0.367882871,0.430807986,0.372813988,0.64460382,0.383484484,0.314005938,0.425620802,0.445153724,0.38385636,0.577278194,0.426292165,365.2884815,0.46831107,0.544529074,0.466916247,0.349562022,0.405808111,0.44111516,0.395246479,0.442773964,0.48968033,0.363160376,0.459007437,0.387579291,0.448755927,0.479533197,0.421982867,0.502237971,0.470626045,0.358318201,0.472942324,0.532916115,0.423937933,0.500911443,0.433079716,0.473424547,0.465060085,0.447861347
9.995,411.2385896,LysoPC(10:0/0:0),C18H38NO7P,HMDB0003752,4.963884104,18.38291202,8.370945943,4.475008771,10.98768839,7.105813006,4.302227995,12.54531226,7.520150146,5.540170118,6.421301951,14.61637979,5.397337903,10.48225957,7.464733804,4.436351868,7.601820823,5.536527925,6.949498354,15.63962602,4.095950486,6.643431671,8.152639828,8.366917215,1.507852913,4.70526224,5.216015426,3.55355309,5.472324627,9.312530263,8.147217428,10.97266264,12.43195407,5.961689447,8.99406444,5.976803494,2.872443874,6.821911636,5.498838021,5.633682774,6.094827261,8.65248766,6.515101918,15.06679405,3.536450145,3.993374926,5.422774758,8.248607014,5.758825404
4.888,412.1957993,Deoxypyridinoline,C18H28N4O7,HMDB0000569,35.53560787,15.70010024,18.17196187,12.95174379,16.47099105,24.44314147,14.92422178,24.39164956,31.63294079,2.243696653,24.87294704,28.90032051,19.24423468,31.31682808,4.710679152,12.98334358,8.524351383,11.76046164,31.5263875,40.1025028,42.5119915,15.94077966,28.2277988,17.9966743,6.967010879,15.58208247,11.12146042,21.30950389,34.27289953,24.18800822,16.35030105,17.86573432,11.67292537,10.52649238,12.93129308,26.13249412,20.67046444,17.6792124,35.7025888,36.43296124,14.93636375,27.88853352,13.12654474,42.53094701,19.25403306,28.40760652,40.01669672,5.451684846,11.1836253
10.664,412.2977451,Calcipotriol,C27H40O3,HMDB0015567,8.223338462,12.02042284,10.70522244,21.33946344,10.53990192,11.81924169,10.7840241,12.94155141,7.972749963,3.339417936,5.09946901,4.046020296,2.707046195,3.180808274,2.573363496,2.890639601,2.67749798,3.761948223,2.677500102,2.946217995,2.127232898,2.570755095,2.188820262,2.243413379,8.721592404,6.951878224,11.45292906,3.802914555,4.608195834,5.386014728,5.822799134,9.442467855,5.821842835,2.515316935,3.801647288,6.822853304,9.276826246,9.016346379,8.45201457,8.267725918,10.86223788,7.397096982,5.675012602,11.23727681,3.69342113,3.564881524,6.847761548,4.582169123,6.292226347
10.268,413.350509,Heptadecanoyl carnitine,C24H47NO4,HMDB0006210,3.980229285,2.886623954,2.761407407,1.103355332,7.163883836,2.536565374,3.324137471,5.486621123,2.466501864,4.350924383,1.295555904,4.953169085,5.193627961,0.828041898,1.983018089,4.066567003,1.844274639,0.917132191,2.671062835,3.044760299,8.261603321,5.449384541,6.611231546,2.080124054,3.572994771,5.789914617,2.885734774,2.946282481,2.745917602,2.803209935,9.288474029,4.359577531,3.140809099,1.845431662,5.420602071,6.60471268,2.790793742,7.813944279,3.230082472,5.953055043,1.61088651,5.677617258,2.283327619,5.441836309,6.095718397,2.643289154,4.102478928,7.094904496,5.128293034
7.426,413.9737024,Perfluorooctanoic acid,C8HF15O2,HMDB0059587,11.32813166,4.155239919,24.83996416,17.06524054,7.489163642,32.65111361,4.159274405,14.48252171,11.73657868,7.16977336,11.20363929,34.24817183,22.88946604,4.743968165,13.10201022,3.267497747,5.181067378,18.39100001,4.275828307,2.110747737,13.2263853,13.19229852,9.304884595,15.27311314,4.360714173,7.76343472,10.83755583,29.42968846,14.04675381,5.330789287,11.65734931,14.33199131,21.61522712,2.937375024,5.536927618,18.80901223,5.239509056,18.29127061,22.31257944,7.737557751,24.67479256,20.63521514,11.51253829,14.4177888,4.262305317,10.10536161,14.79051525,3.095375567,14.39304645
5.074,414.2042387,Eplerenone,C24H30O6,HMDB0014838,795.2218472,231.9135164,377.1393214,306.0348332,524.8119474,479.0900717,399.722716,389.5117344,711.6856201,72.68135778,734.4283096,724.6415612,482.3777619,777.7993534,158.04198,298.1726941,406.091373,102.8671949,519.6143135,903.8569616,412.6055819,197.9617663,362.0679682,462.1659297,91.66094077,493.6740863,224.773447,474.4185839,556.4999766,1028.462782,267.5015554,294.0435732,310.7537411,223.102499,209.7360622,241.4948593,700.7740642,542.2525647,757.4946768,397.805772,489.7268037,361.3324269,321.2046605,1005.70878,400.4238873,720.8031877,1056.322877,106.8451459,288.4627981
10.835,416.3290453,Calcitriol,C27H44O3,HMDB0001903,52.90981235,41.14274636,26.48138784,44.02853726,43.84181769,38.61418249,43.31544486,34.90815543,48.25229107,53.23289578,43.92736061,46.93545739,71.86810631,63.9027577,67.03132028,34.46067805,40.4512536,42.09830034,51.89983279,40.40326084,38.24367124,34.89387459,38.98001235,45.06481307,60.91535317,33.93661008,50.99161786,44.90252836,49.03130892,64.65033829,44.49863773,43.35791846,42.51558558,49.95491748,32.21244652,98.19540476,85.98191555,63.50704305,62.4793644,45.81940258,61.16991951,104.0218034,113.5071023,122.1364802,55.26925405,53.93366342,109.0265721,54.89891647,51.44877504
7.042,425.2542392,LysoPE(0:0/14:0) ,C19H40NO7P,HMDB0011470,2775.116541,2693.351191,2423.67907,2501.283107,3124.41779,2413.347025,2885.077625,3195.580489,2317.197967,3776.241251,3210.061316,3078.29534,3549.542814,2754.532924,3980.074075,3682.314871,2657.236905,1726.98874,3008.977175,3590.520182,3842.172678,3617.21021,3241.222418,3115.285643,3351.332652,3028.347831,2290.934554,2707.431988,3116.343194,2934.67973,2943.669463,2799.015362,3098.367352,2996.971265,2282.541708,3060.334116,3097.909727,3553.530766,3683.605926,3516.956702,3017.204345,3354.606487,3181.379448,2927.902413,3346.378185,2829.155138,3316.010976,3158.391881,2738.819865
5.551,428.1907139,Pyridinoline,C18H28N4O8,HMDB0000851,6.915837268,3.528330252,6.971993355,21.76068242,7.73641298,12.50085493,18.59067394,0.673458913,8.119091127,10.13890333,13.41367523,6.779432949,2.742650314,7.497132889,2.487273665,1.781881079,5.154870592,10.09123186,5.742448562,13.60220478,13.32033026,10.58452146,11.13482207,3.963446889,2.98773317,6.718228057,11.93553103,9.874678674,11.13891451,1.789920691,3.304245695,1.746164609,7.789520765,3.260623308,1.376394744,2.717917057,2.475904019,4.988468798,4.066894574,7.060591731,4.239367828,0.993191795,0.776720097,4.534056558,2.890652054,7.22471129,3.585191464,0.677284638,4.37034446
7.73,429.2667794,Mifepristone,C29H35NO2,HMDB0014972,21.29388898,3.181419987,2.957976095,94.508377,4.056808923,6.742516251,6.445958232,14.09272234,17.16818207,1.337777034,9.018073199,3.4255943,12.88606333,8.846014608,5.008378574,2.737192126,4.133821142,2.093181015,13.10589331,0.358589507,8.633121144,16.04565991,13.08209471,1.971771349,8.95719632,3.520254557,59.87584887,8.71676667,3.148964279,13.18504032,2.438567548,0.423519691,3.516306986,28.00108662,18.73163501,8.634947861,7.03591236,6.867565837,10.58184598,5.453260645,45.77857006,2.32588471,9.679912781,7.099382634,20.76465323,4.346188922,4.782698696,35.26249027,39.96737197
7.507,429.3090381,Hexadecanedioic acid mono-L-carnitine ester,C23H43NO6,HMDB0000712,6.221442959,9.903032134,11.20048269,16.38855871,12.21799207,11.17173635,8.062455421,17.69327012,4.394832137,4.096926467,14.12091558,8.928643803,4.830850737,9.6523818,10.4698066,3.013015265,8.196038869,13.91408472,7.705135452,12.43471014,7.080063391,6.169464859,11.0492008,13.10748491,19.24594723,10.79556941,8.530554379,8.857849884,10.93529688,12.01479936,6.814201159,10.58624473,24.95912003,7.892416699,8.792207905,11.43021249,6.344532442,5.822620002,21.98191085,13.77615765,27.87252639,8.356148318,4.836088354,13.43073012,3.930640972,11.92835474,13.75990613,4.412071445,11.22067987
8.518,430.3083098,7alpha-Hydroxy-3-oxo-4-cholestenoate,C27H42O4,HMDB0012458,164.1903514,95.84713149,86.26555074,318.6464713,126.6750343,145.4906517,128.5558462,192.7581169,108.5397684,128.7996428,226.2414258,164.8868847,84.77902962,113.632978,153.0805646,131.0078947,123.4850978,146.3454509,99.6763058,119.6529278,107.2470374,106.1826209,85.3277557,123.612714,106.361273,89.23414721,189.0511215,71.76472932,85.34415522,101.9280982,145.4512632,149.08933,127.6172506,74.30088594,70.28674578,147.6644884,175.7691271,153.6551787,107.0405449,158.219116,213.3794902,105.1435591,153.7533925,171.8989084,88.47619642,137.4420766,188.1903021,77.86620455,120.4416082
8.077,433.3192089,"Lithocholic acid glycine conjugate	",C26H43NO4,HMDB0000698,78.33483157,0.345871412,23.33003985,270.485351,20.57801684,22.60655599,119.3961673,3.247195398,82.89994139,0.50793949,35.18693738,15.44928577,81.79796134,57.93767717,8.396952691,42.44009914,4.022107466,37.86729885,15.15945077,2.193594619,20.12928865,72.61206301,0.303321287,53.63457411,218.6225423,86.51511701,193.1940207,16.29300263,1.399359223,15.15654138,44.4828424,4.840465911,4.59985567,2.857626085,18.58633295,61.69738648,100.6381334,78.8618802,18.30964683,0.538386159,1.455978638,67.00626099,20.91159449,3.447556086,2.007166203,0.402428476,7.036513778,9.295982433,16.64825898
4.594,434.2104669,Flunisolide,C24H31FO6,HMDB0014326,46.4231193,1.456775733,1.432030061,1.040023283,0.930643509,0.895851946,63.38500538,0.94760028,22.29355441,1.105181676,20.15158425,4.443646536,47.31916796,18.24610494,7.035540819,24.23553017,10.72476021,12.82337289,0.934495219,1.322997024,9.177670899,40.72163296,0.73023984,1.093152641,29.90310526,29.60025149,61.14185598,1.021153167,1.054736252,0.894152348,0.949806877,2.029436264,1.714232065,4.391564708,7.337306236,50.27420623,19.72710248,46.79627895,1.277959297,5.283335588,8.896566524,61.75376979,42.20289939,1.710953161,35.38732041,0.874224228,1.232588008,12.32686964,4.250298649
6.704,436.2589907,LysoPA(18:1(9Z)/0:0),C21H41O7P,HMDB0007855,5.444086484,10.16060638,3.294406716,193.6449546,10.76357092,7.770706643,11.909112,5.706073203,4.311422593,82.32846005,2.107806431,2.30986087,4.372949735,2.610760496,3.327957745,7.925663041,4.422315736,1.632601359,11.65499574,41.84520002,2.950090508,5.429564174,2.736211184,36.32419298,11.68300047,4.031302188,20.82922743,14.05328816,4.280142781,26.8638105,49.30300931,19.75734735,45.01562851,1.719345229,4.46055621,19.73263852,1.940444126,3.721741289,1.809754238,69.91619027,72.88997527,3.094768275,5.905341996,2.02344402,1.547663103,2.77927508,3.24576014,9.640648111,16.73115327
10.377,437.2906247,LysoPE(P-16:0/0:0),C21H44NO6P,HMDB0011152,4.04794009,93.32625461,45.43424091,10.67658642,46.30285651,28.61791387,82.92703557,39.00391391,25.59573152,8.21429646,12.46033429,21.26137399,13.40874763,15.54152639,23.77124365,20.76991174,19.98272717,5.305900042,9.466821235,12.38933146,16.56620067,20.69826092,21.74203673,5.413476442,6.881344975,12.62282994,16.30276196,14.58780824,9.307740178,22.49302594,16.51492944,19.93016822,13.12618665,6.985327343,40.32692485,51.66841094,66.8078245,58.30785664,10.5684945,8.643550623,4.72095596,24.72952764,13.24889936,28.97062669,54.26053259,3.10788836,10.77345287,34.49289814,17.90066816
11.344,442.3294392,"2,3-Diacetoxypropyl stearate",C25H46O6,HMDB0059931,0.513636065,17.42195373,5.579865624,0.571092775,3.764484289,1.425983181,4.590929252,1.53477464,1.770243678,0.541028158,0.475638546,0.693539808,0.524729635,1.172032513,0.902997388,0.87129649,1.232214995,0.334733754,0.459391886,0.597798891,0.907794373,0.468147434,0.878365932,0.565216618,0.595488273,0.478053493,1.532392433,0.706169827,0.508133489,0.56488093,1.643390561,1.223073888,0.480079734,1.523071049,1.776480977,2.35886546,4.933554459,2.179696149,0.569591425,0.617454287,0.413789641,0.926037687,0.543582729,1.546276486,2.460918619,0.510988722,1.805809302,1.440210208,0.870410653
5.808,445.1709815,Tetrahydrofolic acid,C19H23N7O6,HMDB0001846,31.58520027,3.546082282,6.62196245,28.53227614,20.39716961,37.40691623,55.59267008,8.12839556,10.34521414,27.80486108,10.32569801,16.75018484,12.87616944,15.37224293,35.11170132,17.35246744,16.26928965,11.1318124,4.321755423,23.7116313,10.44094643,21.4826274,29.4290609,52.79102051,28.88577854,22.50041181,6.980793078,34.37879899,12.92641705,27.32364439,1.957997081,12.84085261,47.72499436,26.91642279,2.547975956,10.9284455,5.462897808,12.4659037,19.86384142,26.76355088,9.660555322,4.49116807,1.713267468,24.76498383,24.36636231,57.28840783,16.28960544,11.46984149,51.84051676
6.807,446.1940679,Estrone glucuronide,C24H30O8,HMDB0004483,18.27739783,1.425518906,0.769720202,1.188226142,20.9741853,7.619439213,35.62547259,51.13352812,9.51901414,331.7316489,217.5250287,212.9306903,273.7483648,127.0503842,334.9050694,235.9276389,158.6842638,140.700582,1.229199179,1.077233126,5.059117392,20.0149879,358.4824915,3.303515002,32.10373298,22.20247153,15.79102381,39.64191632,35.98846615,32.12370859,33.84018806,24.04390533,26.07792158,35.40800283,42.09758361,18.4954829,45.35001592,40.57412616,25.37903837,58.02068378,36.13379074,59.96963785,35.28548033,37.26343221,55.83889089,44.31267158,40.29541188,38.77644635,29.87718719
14.451,448.35526, 6-Deoxodolichosterone,C28H48O4,HMDB0034332,10.21686749,12.34447982,9.239948291,0.952390653,12.56034451,9.940695483,11.90093494,14.37944007,12.08306458,10.67578811,10.75145365,8.832368736,11.92520068,11.73057292,8.288148614,10.58695644,8.68995718,12.14028136,8.558343486,10.26632663,8.80153781,7.283109851,5.736288665,13.73542713,3.986932611,6.850381792,5.408343442,6.182300204,4.769660337,7.73251275,5.989221524,8.315043474,4.774149261,6.055664722,7.629319735,8.257441286,7.017054716,10.57043269,5.829992862,5.505427856,0.927320238,10.98375884,5.953513742,4.094201858,6.67505069,5.224445027,16.30078677,6.465557228,4.947883284
6.658,449.3141235,Glycoursodeoxycholic acid,C26H43NO5,HMDB0000708,993.9817831,2928.657146,510.9463663,1063.857942,2110.845912,364.4684047,2203.760315,651.0346055,1042.084486,518.9758949,1591.110069,512.4386679,1460.405199,510.0881065,1367.254352,1464.99151,710.2768549,831.5218035,513.2333292,396.2555265,2160.088653,958.9582181,998.1110959,843.5181846,2224.153884,1945.595328,3266.30977,966.4149534,982.1794257,102.8566577,916.8679877,231.3869209,91.07932343,287.4240081,738.7154149,1336.880522,1715.216593,3954.959549,737.465064,1767.72186,2176.331671,4878.232738,2344.436703,879.7729171,1008.430627,366.075768,434.0627046,1555.719707,483.7963894
10.321,450.3345246,Coprocholic acid,C27H46O5,HMDB0000601,33.87846692,26.6051532,30.44190751,69.39921659,46.32694263,30.44621243,10.3204586,19.34652375,11.09419482,47.97661095,12.4205545,12.82757551,29.09025777,8.408584854,49.10404606,11.99650755,9.388873085,4.20073258,12.90518093,6.809949352,4.598134941,7.99626236,29.67399842,15.44613761,13.31833814,44.70995427,61.894924,10.33282173,14.34223866,28.63962229,26.44107134,20.7013379,31.9494749,17.7331823,57.10234346,23.24699976,36.13984129,19.46718076,47.52047689,33.90025446,35.87826965,23.46956218,22.12161095,12.72760436,14.01777252,29.81465182,14.65596383,13.89800812,47.53507304
11.774,450.3709101,6-Deoxocastasterone,C28H50O4,HMDB0033984,203.4783095,258.0459511,195.2938086,317.2570786,201.4579369,141.9311675,99.56242638,197.1430433,95.75869674,290.4386341,125.8036062,177.1167906,30.70215901,175.8188186,196.2470176,110.5747943,133.0560876,74.52118566,119.9629493,106.7308857,54.70250267,138.8219646,69.7752035,96.76352338,146.9448481,212.6779559,282.7118343,156.7059869,168.8676479,199.1293304,140.1743258,191.4683044,185.596283,136.538382,222.0188135,239.7830618,191.006077,167.2838431,303.0671293,196.6697179,25.08596935,179.2694502,174.5208168,217.723181,145.5909106,296.8420772,192.6847796,178.3716705,208.0079924
8.259,451.2698892, LysoPE(16:1(9Z)/0:0),C21H42NO7P,HMDB0011504,67.17608254,41.50295978,44.28840172,55.91703276,176.4060617,95.81312842,67.50845764,84.04397124,71.03337518,66.21981131,76.32493191,110.1252798,68.93971314,25.37576285,110.4256005,89.716247,39.64526366,98.31898269,52.8899452,34.10371185,148.9485019,49.89565712,97.53456507,30.11957629,232.9231148,223.9383765,39.3801488,40.72481885,72.61806433,51.52563173,55.26236423,27.7489708,148.5719875,56.38802025,34.36832561,65.67154231,100.9542999,85.00579261,183.9435227,237.2734157,59.15754496,75.86163621,73.24621344,91.6902593,49.06528068,29.96297968,59.16309748,39.09179465,78.08861885
4.199,452.1538603,"5alpha-Androstan-3alpha,17beta-diol disulfate",C19H32O8S2,HMDB0094682,370.0576385,242.0957782,52.53434957,81.29212798,408.8047501,265.6392949,1097.34143,374.4634917,2610.683139,80.35517039,324.9424053,1592.340326,387.5830843,444.7005651,4.240974637,99.45635524,257.1370102,1518.284002,698.2028973,1911.125842,478.6057494,203.4440134,1392.997967,530.3368705,117.5809193,942.8835882,338.3699492,457.4230009,338.7566637,828.0153722,37.82671755,290.4608634,171.5281478,35.87062544,156.7811538,666.4712196,505.9840802,1015.080048,133.5428397,336.7496972,455.9623622,407.6525147,431.8096161,581.9514177,474.5329802,2084.487966,967.4176132,69.24141422,401.7040859
9.048,453.2855393, LysoPE(16:0/0:0),C21H44NO7P,HMDB0011503,935.0045397,1581.888126,2456.67767,637.6824906,1789.632739,1696.433602,1119.899004,1718.833272,1221.019086,1501.193634,1152.001953,1040.753982,1321.780797,769.8124589,1373.184184,1363.398608,1069.771417,985.5982013,1067.450833,987.0539841,1602.79529,1150.625599,2169.595645,904.7095099,2119.910761,1472.438786,760.865213,798.1358309,1081.046905,957.0434743,1660.03605,1283.022532,1457.545005,1044.72964,1392.019312,1323.718106,1553.04939,1518.36869,2198.596827,1309.141286,518.3725724,1390.295025,1454.118769,1253.716799,988.2403618,685.6849881,938.4667238,1543.425775,1297.251744
7.355,456.2545597,Sulfolithocholic acid,C24H40O6S,HMDB0000907,313.2758491,0.436685724,1985.451459,631.5429278,353.8759081,2293.37082,108.2225614,118.2099191,965.8164134,101.3408055,691.17857,99.94083595,382.3384134,330.8912181,7.164325943,152.2576107,145.724012,305.7781806,166.7891555,584.6216883,210.5431115,140.1310735,16.49848937,215.251324,148.7913114,313.5996566,379.9288864,338.6835623,13.35957984,171.2429676,243.3819065,281.4383438,177.4965668,53.27612421,346.0080121,86.49776572,113.787007,121.1582226,97.52963854,23.93829018,56.60044947,103.118576,100.1002336,63.24675732,13.85628428,11.701449,82.31300163,20.52785126,106.6852224
5.533,460.2589907,"LysoPA(20:3(8Z,11Z,14Z)/0:0)",C23H41O7P,HMDB0114759,2.238607875,16.64516441,5.529006772,6.872269951,2.401268231,17.69340379,2.060094044,9.006554075,2.400469367,2.39482432,2.690127664,2.435027064,2.439154059,2.421559416,3.404239597,2.271332237,2.029313788,2.388255217,2.240055238,2.224932349,2.714105878,2.082390542,1.825028815,2.730187747,3.666334438,2.493126832,2.087732456,2.350869843,2.31948908,2.566473557,10.51137048,14.08275249,2.510253623,8.341617245,11.65160522,6.273297788,2.399569852,3.480364497,11.61933619,2.691694497,8.424496194,7.261354415,3.08116249,3.175096128,2.959186813,2.245106571,2.346337756,10.76427705,2.268572804
8.359,463.9705088,Perfluorononanoic acid ,C9HF17O2,HMDB0061739,0.564277666,0.487384612,0.421280953,0.37561248,0.598947198,0.462212739,0.527371685,0.592759646,0.396286296,0.637043443,0.628554697,0.519254315,0.578542391,0.570033746,0.77760996,0.567908508,0.491954818,0.395250738,0.565659747,0.525119701,0.62963514,0.589969479,0.403113016,0.610806322,0.683250559,0.556186537,0.534801233,0.518736691,0.575320925,0.613357242,0.617633798,0.522786562,0.586438586,0.65096573,0.514575883,0.610978474,0.67805619,0.629531587,0.654050559,0.673423495,0.439007317,0.632929488,0.592157558,0.575781743,0.731501774,0.556893255,0.597720079,0.593517186,0.575715399
11.265,464.3501746,Trihydroxycoprostanoic acid,C28H48O5,HMDB0002163,701.1372797,560.4274976,629.3387008,1059.594449,522.0251652,601.6023919,287.6876555,470.385992,779.4582369,834.0060644,605.5226966,547.7684942,472.672038,489.7433119,589.3455593,331.7851655,678.5489173,189.637842,657.7278807,271.8832895,247.1387597,518.0513284,357.046794,619.478412,254.6428432,393.5501021,701.5381587,287.5817458,286.0951847,441.1916611,453.2615685,302.4854183,558.1500432,387.8631722,517.7205404,766.1355747,342.6719272,354.7702252,579.7774821,527.9476504,702.7680018,837.3922268,491.6163442,476.7216307,380.5412837,869.0204435,727.1194414,169.7204231,438.4659235
5.72,465.3090381,Glycocholic acid,C26H43NO6,HMDB0000138,260.40449,271.5407203,65.11626178,297.9480337,589.1303402,82.71151898,290.6305944,110.5826977,229.0494512,121.363154,268.4405132,54.03672154,85.19017878,80.88329086,106.9889287,355.3342574,253.5655547,156.8426053,23.81916106,43.18750384,258.6565565,121.4219417,45.73962257,225.8850439,516.470661,371.8144403,133.5037444,166.9090361,99.76432704,35.99656387,116.1028301,75.57674664,16.04668122,23.01302626,81.8179122,99.47166564,105.513075,361.4964464,182.3392393,375.2134652,584.5740554,606.9227159,482.8925274,206.446375,168.5360481,64.65096152,121.9505292,295.2015722,497.9531634
5.836,466.2566682,Androsterone glucuronide,C25H38O8,HMDB0002829,151.6443736,59.30712837,53.01467907,34.76978623,81.88313395,242.063452,102.8703909,60.7997444,182.3568147,3.010786705,163.8293728,137.7040689,128.8858606,299.3923205,13.05113767,68.20662301,51.73190628,152.1724488,160.5810535,135.7814492,146.547717,73.39737541,375.7663144,109.2726099,40.20265188,93.90745458,76.6610565,169.7106059,80.53341317,183.6758959,91.40858626,80.48737997,105.5769169,59.69295447,132.1293234,100.8604734,57.37179404,99.39611149,249.1632821,25.60990694,78.61662969,54.09226835,123.2719206,133.7641196,48.3261411,150.9399107,117.4283617,62.42514462,93.64776714
14.503,466.3116807,cholesteryl sulfate,C27H46O4S,HMDB0000653,947.6346186,906.5570164,421.9377891,109.2197763,718.1107185,553.2309318,944.2866167,478.4843323,1055.5086,1108.827769,909.3272764,929.8727276,793.2741578,1374.175242,612.7752543,900.4536142,991.1843759,627.4750567,536.8915708,912.6057282,767.1872737,910.9306554,743.7287379,667.2169896,808.0586158,397.7808055,492.8104262,307.738433,484.5795032,455.7234656,241.9965028,606.9194403,335.1852684,394.9318301,564.8036021,853.6175823,927.3083371,709.6388615,451.0781284,447.2282419,118.001568,730.2182859,767.6129041,733.5851788,718.6555642,747.3068648,764.3403463,587.2063432,515.5146267
8.817,467.3011893,LysoPC(14:0/0:0) ,C22H46NO7P,HMDB0010379,90.79882633,120.872758,119.353641,73.74236216,94.33002107,102.7358701,81.96142394,202.9025083,104.275889,133.9600242,144.4747248,146.383535,128.2040637,149.602615,237.6493695,111.3125739,116.6387003,122.7102361,149.7262741,138.6198458,199.5736061,176.4969402,183.2876816,151.0166972,101.9442139,94.68109288,104.53759,78.96588244,154.1600063,106.1324423,158.2252161,154.6204783,155.4209365,119.4585373,130.7477716,158.0387676,169.02682,166.0551176,129.7672594,127.6143507,98.49934115,202.119955,154.8214729,113.7332453,115.9166807,45.85307256,135.5679481,143.5627604,102.2626643
6.545,468.2723183,17-Hydroxyandrostane-3-glucuronide,C25H40O8,HMDB0010359,30.3071925,6.199996288,50.9014826,22.92070229,7.027400469,7.550079047,0.456179654,9.542843735,44.39770252,18.226643,55.76855183,24.85500838,84.47801132,84.03728276,46.75512333,26.51602333,6.238346731,4.016058895,8.837804935,11.00677427,52.71214455,22.01535281,182.6855517,52.2174135,1.108222617,9.140798642,23.80690948,96.05678089,26.44119955,22.85525107,201.9677654,63.0512611,3.097926306,96.30066737,101.8143823,24.18038306,2.881427829,36.65965623,91.08262086,9.865536067,18.01661685,189.3057744,105.7829359,44.45412575,42.51701565,153.7731433,10.93435992,57.87887631,103.8619799
10.489,470.3607393,TG(8:0/8:0/8:0),C27H50O6,HMDB0011187,24.70332663,21.87271829,37.78798507,55.91413704,53.19086949,19.73017312,5.752545519,20.8133925,5.299556928,14.85658821,12.20612527,22.62815218,16.12096603,16.01213589,15.75321217,13.38917104,7.800239052,5.113690752,11.51501986,15.28439489,4.382110557,11.18585253,12.05509894,14.6740904,27.96243484,50.41171202,20.68868455,7.753721045,14.08337439,18.38898086,12.67203634,16.98039467,35.63958536,11.07844778,23.98385817,27.78183154,34.21365382,17.16528017,24.40220627,44.84376639,48.27207932,18.47961628,20.20897939,21.85918423,18.81487785,13.57254427,13.27144512,10.79754244,25.05662256
4.038,472.1221521,Clofazimine ,C27H22Cl2N4,HMDB0014983,2.604455225,3.002136206,5.051534111,0.790146136,13.98550043,18.00907001,15.090181,4.569232215,38.08319701,2.187544987,4.2537689,7.894781301,11.25936692,4.497174239,1.461473711,1.911996121,6.30675547,2.241960049,5.89468201,16.22536059,10.29383753,0.97217232,15.40196007,2.431806896,1.152270894,5.001276534,0.81240291,1.381482903,2.881593497,8.237212891,0.997376303,3.014460706,2.743062262,0.982999681,3.29683548,10.31317673,8.550804972,9.004284026,2.39215498,5.109958618,6.235631797,2.530377008,9.015755524,14.38347772,1.488124493,4.224312361,8.641468507,3.00114425,1.331024886
6.824,472.2494743,Chenodeoxycholic acid 3-sulfate,C24H40O7S,HMDB0002586,271.8112533,249.1301641,217.9750084,212.279174,325.720066,222.6902288,272.7623101,328.6605818,229.5991804,335.3359979,291.6098858,318.0561371,373.4256685,298.8055876,396.0703958,333.2204392,264.1593137,171.0687419,298.9771267,315.0106124,364.0715715,331.2238578,299.280812,329.175679,330.2515867,294.3210278,180.5129395,268.9022241,318.9585068,298.9147967,289.6621103,293.9463415,305.343068,276.780426,182.1292051,276.2813693,298.0807003,315.4647479,307.893279,338.8560041,247.8246227,344.1118293,300.874896,300.354308,348.3774568,296.2194588,291.1006991,279.3808251,236.2966072
8.139,475.2698892,"LysoPE(18:3(9Z,12Z,15Z)/0:0)",C23H42NO7P,HMDB0011509,33.51199414,27.89679047,16.48217373,11.04010469,70.94595758,27.64737685,19.22882958,46.03170678,31.15645542,31.46426984,19.59227487,38.54918697,16.37051052,17.44586277,34.04784228,35.59747353,14.72850323,30.74976882,12.17531652,18.83833004,61.00590604,24.40355718,89.60753594,21.33341355,159.9972358,78.85487128,27.48189743,34.89669081,33.85032041,50.06772763,25.55366868,26.44186636,44.61042857,19.72471609,17.70717373,50.12211777,51.4474971,37.63351923,59.54157729,105.517594,28.73895477,78.17420413,36.91801587,54.76924544,31.64724203,26.36309232,37.03265067,12.73987896,32.07713164
8.614,477.2855393,"LysoPE(18:2(9Z,12Z)/0:0)",C23H44NO7P,HMDB0011507,2417.300273,1682.678962,1338.72058,795.8257188,3129.150929,1339.572089,2442.530026,1974.469223,1713.554154,3034.572397,2981.028758,2072.674416,3866.174372,2018.277305,1460.559779,1924.580872,2076.557442,1802.655213,2184.776525,1470.662261,1973.397459,3298.81981,2524.479075,1607.579595,4540.391056,4277.102188,2805.915291,1709.973362,2024.243989,1197.396143,2048.557285,1462.256343,2714.985407,2539.687505,2349.8036,3744.044279,3015.406178,3260.579414,2675.423207,2839.793634,1391.688387,3603.885545,3090.515204,2295.909473,2988.614187,1585.83512,2165.564377,3412.339691,3118.012121
9.315,479.3011893, LysoPE(18:1(11Z)/0:0) ,C23H46NO7P,HMDB0011505,1153.34777,959.9755808,900.2672878,588.1514522,1300.306865,811.7472097,1357.326599,715.345695,728.0585278,1259.026435,2310.773921,1388.175408,2190.192771,1405.735379,1550.635892,1639.67418,1089.42067,1557.565007,807.5123635,1330.047092,1389.245566,1844.352671,1627.13227,1197.425605,2530.511562,2021.230756,1443.532131,847.2808006,1033.819764,685.4001965,952.6879512,1098.138587,1385.106145,1211.427272,1501.66263,2075.242974,1470.623359,1897.892682,1430.5977,1368.416907,438.8042982,1420.397173,1346.387694,972.2915128,1640.173634,415.8792655,833.1143795,2109.776736,1538.409666
4.882,480.2359328,11-Oxo-androsterone glucuronide,C25H36O9,HMDB0010338,12.86531719,6.384895249,26.44804253,8.2117986,6.433971043,44.40945652,6.524711338,4.57937207,12.94858869,0.555983243,11.24521912,5.341896291,7.448705006,17.21656026,2.744990535,5.132041728,4.862775658,6.438013358,9.94576928,9.706652584,23.69636225,11.29871229,10.28629289,7.444699538,1.944464689,3.025298708,5.640592058,12.81941649,10.98307161,8.427032477,17.033604,7.040243598,4.69714378,8.857468611,8.632696545,10.10487865,5.772801467,5.016797049,38.3946656,3.251681727,4.889576802,5.47581912,7.840675447,15.56110797,2.838463135,9.904217828,7.768261147,6.936275892,5.890138669
6.5,480.3215909,1-heneicosanoyl-glycero-3-phosphate,C24H49O7P,HMDB0062317,15.94849225,12.58651438,5.691618605,18.2258343,23.15341964,2.464732087,10.19422563,5.312412189,2.970386381,11.97337001,7.636653445,5.400146464,1.824238719,8.785302112,15.30865521,11.06428142,14.357212,2.569886785,2.892601954,3.715579734,3.466434515,5.485396328,2.285589196,3.869541877,10.80502011,11.30155093,19.17371276,6.877436427,2.612153849,2.707535435,12.60540008,12.2401651,1.607461983,7.307213617,5.728385623,7.856825761,7.171328843,14.62940769,14.9794608,10.55820344,36.6086943,26.70069621,10.3978971,14.80473613,15.77676216,11.23656164,5.743135486,40.69585524,13.19455059
10.168,481.3168394,LysoPC(15:0/0:0),C23H48NO7P,HMDB0010381,667.5423151,1928.779564,1939.105722,415.5232345,1286.67736,1282.492982,1172.874608,1496.230716,1118.612611,1287.225113,798.6559008,727.54617,1013.337833,707.9159492,1205.49138,936.5141675,845.1513881,720.8216102,837.6628598,769.7313235,1133.111525,1035.314468,1547.438982,832.1540237,1279.169622,969.4262897,680.6853918,555.4115827,774.2069876,729.4634913,1236.267706,1021.878768,927.9306264,928.7418459,1023.962258,1081.892572,1246.568515,1228.364365,1356.572566,957.5187203,280.1197256,1204.190883,1048.892381,1006.501059,798.508801,482.5808535,705.397715,1239.964033,918.3254355
4.69,482.2515828,"11-beta-Hydroxyandrosterone-3-glucuronide	",C25H38O9,HMDB0010351,56.37454932,40.44565163,99.62665953,62.44093269,26.84638496,53.1019823,47.8058723,31.54406575,115.0022012,8.764050418,85.88465582,46.17963041,16.4246306,93.70838164,7.239240811,25.15181865,24.28182939,64.62476424,83.53376754,81.2319501,130.3112745,64.30075021,74.26720059,27.68613095,8.774818646,44.8376909,35.27998171,59.63857976,75.24247263,51.53775542,35.60191026,33.14855387,29.59334937,42.54446436,25.37059614,52.80603826,34.28567315,20.50120022,77.6433234,33.18817404,58.15596949,16.55990244,44.44019985,41.50260001,31.5260847,49.71060358,49.37280589,27.85282319,28.83386865
7.039,483.3018442,Lithocholyltaurine ,C26H45NO5S,HMDB0000722,142.7400938,144.3122729,151.682176,123.1859815,191.4494122,153.964449,183.9161019,195.3769437,158.476514,228.8789479,203.9170706,201.036786,206.6153219,177.7528535,235.6507169,227.24218,176.2139349,98.64804862,181.8472108,195.2742034,232.0966121,241.6809719,266.835139,170.4282605,181.4420264,179.2178209,134.6983565,160.1341366,178.4373793,195.1350245,189.8917816,180.5710129,168.7217203,209.632326,131.649473,184.7209113,194.2988503,224.2324505,230.1606358,187.2219979,184.9955279,235.5107863,199.2160074,199.6407195,221.6737647,169.885304,180.9597438,165.1797563,165.1365481
6.068,490.2202827,4-Oxo-9-cis-retinoyl-beta-glucuronide,C26H34O9,HMDB0060122,1.215020003,3.378040275,24.46637578,10.14467399,3.503500666,0.322615339,5.056645599,0.380698976,49.12808809,3.276526176,0.431777862,1.331188843,37.22854864,16.23853299,0.615784914,0.427665111,2.258996432,0.488848266,0.481512312,0.394735021,33.4096501,12.16597661,7.904954418,0.412590857,2.525653324,8.26948199,55.17360904,1.668969204,0.743984388,3.116090333,3.523883533,1.716699798,9.394101624,0.585278677,0.510955325,2.241909289,50.84262999,31.44179549,0.693515404,0.679654751,0.437961133,0.438951482,31.95776695,39.03459313,1.665750411,0.453156439,24.87568665,0.652535461,0.689125013
6.14,492.2359328,"rac-5,6-Epoxy-retinoyl-beta-D-glucuronide",C26H36O9,HMDB0060123,6.956245026,7.165633601,53.09739238,36.10511372,21.43694696,29.68388999,11.81492838,7.44568572,135.3601962,11.60841195,11.59883357,9.446579785,38.85373998,43.55704147,0.657464614,1.403855982,13.94813305,9.045989386,6.318830043,14.48691095,34.38156035,38.60536123,24.22076971,11.17786742,9.463391993,23.84156818,86.76838029,7.372544306,2.639595725,21.14257495,6.303916457,5.265579229,29.82771836,3.829195158,29.77888758,15.05289325,128.3212035,44.78048335,2.370006907,3.505290686,4.290396187,5.260910409,69.96490243,55.31765049,5.943387935,1.254286598,46.84932079,1.59228916,3.257962878
10.171,495.33249,LysoPC(0:0/16:0),C24H50NO7P,HMDB0240262,10.84275845,20.82600012,19.19925191,15.44808357,3.367417044,7.719775788,14.75952655,8.075049447,8.713021939,13.44567639,8.791468185,11.12193535,10.30190437,5.869997098,11.62820915,2.322431352,7.02469993,2.812463627,5.475909174,6.124049802,8.233416618,8.683153942,12.60585332,7.752783668,7.026180742,7.684589894,10.08857127,8.719581397,11.68045445,9.980336726,11.44335105,11.81357285,13.50885096,7.502860889,11.39926171,9.240113849,24.15910985,12.35363252,11.19740943,6.647253467,9.43114549,13.16405243,8.363749784,6.045245708,8.904878556,4.858362648,8.298712392,9.889258577,15.64266669
11.164,498.3920395,TG(8:0/8:0/10:0),C29H54O6,HMDB0072251,23.7207614,19.26911433,35.17515282,39.33993294,58.56457981,14.28635171,2.497883875,17.32660298,3.348315044,8.701530642,7.005154551,16.68648487,12.86097962,14.06350874,22.85898669,11.76348596,4.435857253,3.214316765,8.233013644,10.04530697,3.669655382,11.52607098,4.778436258,18.63175417,17.75389051,48.10405358,20.31120889,7.020324111,17.74113496,29.98277122,12.14640082,12.11496757,28.52437536,10.20270154,24.50608175,27.57309992,50.41957734,21.95369974,27.23826611,46.12257601,57.11901664,21.70367793,20.95058302,17.13715612,18.32139784,14.39821155,13.99809178,17.42314423,36.75803819
8.045,499.2698892,"LysoPE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)",C25H42NO7P,HMDB0011519,35.49485554,36.92209196,16.72179433,16.68624361,45.53732802,39.64806624,57.49140517,66.79894684,23.42012138,71.20030754,58.29541976,33.41892402,24.06717641,26.10851621,38.5897041,39.46132979,26.9455428,74.57399617,19.55622276,39.85549109,104.5720961,29.80293495,77.49305052,42.57597174,108.7526863,74.02982059,23.0687495,23.4353954,48.33278599,61.38319077,19.80602319,14.01175927,66.94657287,16.91844998,13.14568214,52.74578922,37.86527898,40.46360693,45.33480352,118.1534883,17.15818724,30.92388138,29.55728845,48.11319767,43.57288723,29.10042218,46.96471874,19.36260811,59.5843178
6.229,499.2967589,Taurochenodesoxycholic acid,C26H45NO6S,HMDB0000951,5.383538961,16.65169091,7.291755037,62.54074137,7.520278027,13.75456532,7.433303732,0.402736566,1.907828202,4.237280276,10.9649457,2.768699586,55.16758032,6.429709275,8.204306857,21.4479903,5.674603571,5.074716981,4.47430954,4.529793158,7.519621493,7.181299146,2.721654037,1.373264474,6.975084139,5.012986918,13.54828379,4.076998511,2.593055798,0.412254649,4.925009453,0.596024411,0.406128602,3.725125081,7.498702402,7.607854012,2.283487254,14.87558808,1.287800702,7.331194408,6.128296099,15.73216715,9.68408268,2.881811242,7.365595273,1.088206306,4.548991541,10.64667167,10.44467762
9.044,499.9374941,Perfluorooctanesulfonic acid,C8HF17O3S,HMDB0059586,69.96164769,24.96658614,64.45185203,22.25021063,21.90966389,21.52386392,16.7434108,23.30996707,136.6777813,16.25828251,33.64736235,36.09421366,14.51207743,74.48564494,41.61681929,24.43130666,18.41434393,34.22858736,21.92346611,25.85111668,30.60926431,29.70460318,13.72545464,50.26661121,51.39396801,73.5923375,36.62588897,92.67233881,16.60579995,44.66963956,16.125309,44.22506031,32.72076442,21.81765914,28.67957222,63.65879041,62.63899375,95.07758122,79.09064185,20.94883309,29.64135338,59.06087555,55.69106621,72.64640865,56.37837645,113.4601706,50.61633151,20.54017178,77.23498735
6.004,500.298533,Mupirocin,C26H44O9,HMDB0014554,118.6946818,370.7468078,187.8660553,164.9311556,242.695816,203.6054043,85.78369976,68.83893704,188.4247753,354.4822356,208.2020914,132.6014295,213.0921783,149.4403197,138.7667074,112.4501919,132.0485582,272.5049978,133.0552128,165.560886,106.1035833,114.0506293,431.5344302,175.7232989,82.05302486,152.4792415,139.2824593,87.51896803,116.8529733,106.2324104,155.8645956,176.4945359,100.6688112,188.5438033,113.7140469,166.9178058,107.1642254,102.1134038,167.7952909,146.9376186,159.5379673,416.7036228,182.7146019,206.8523283,215.006812,334.6307614,136.0946597,97.02144451,163.4035563
8.597,501.2855393,"LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)",C25H44NO7P,HMDB0011517,1269.622482,1303.050653,1073.649103,907.5425877,2110.454876,1274.209278,1652.768782,1995.355426,1150.16893,2102.472514,1846.522645,2016.571247,2137.362424,1412.531616,2297.605487,1485.144834,1487.075278,2266.395813,1860.049416,1739.57614,2271.095408,2129.003056,3040.030291,2301.767449,2978.702568,1865.681905,1446.129396,635.5150061,1197.906688,1265.067444,1306.395078,1602.974115,2206.588124,1875.323115,1670.828641,2435.538957,1806.358288,1683.638289,2096.11664,2358.941317,1003.293508,2140.773224,1752.923088,1677.168938,1475.108495,902.0565055,1591.610486,2408.900378,1803.632239
8.995,503.3011893,"LysoPE(0:0/20:3(5Z,8Z,11Z))",C25H46NO7P,HMDB0011485,128.4038313,143.2117663,145.5523486,66.28111418,360.07814,194.3944803,218.0628859,238.4464309,132.5532001,200.7384065,173.8722922,173.1246343,203.1054349,142.2814886,198.0503036,187.0199335,159.8333876,173.7299121,149.3109422,152.7295161,249.5295053,150.8363546,262.618395,174.2941884,364.1141697,403.0283198,126.4364782,108.9589965,131.1542363,139.7089591,200.6041814,117.1747401,237.8414592,142.960859,103.8450029,262.9765614,278.5777199,144.3616594,217.0197551,259.1387114,68.06949601,208.5084496,144.4569457,196.6496642,144.7234755,104.0384353,130.0951446,140.4411093,200.0277448
9.59,505.3168394,"LysoPE(0:0/20:2(11Z,14Z))	",C25H48NO7P,HMDB0011483,12.2642205,11.70572407,10.14242434,2.224070101,12.69526767,7.461529701,9.797589471,10.55899311,12.83748236,25.69852031,12.9729016,12.18465896,20.85480975,13.4158349,13.35522409,8.16183456,8.923268639,10.68634676,12.82040379,28.52627735,15.49702992,19.00261488,22.83274611,23.3828301,15.27856649,19.32919644,12.10483961,5.731598202,6.248056113,3.786116768,18.36156586,12.18765942,17.66040642,22.42208541,14.7313864,27.49357884,13.87672491,6.696095115,22.27832944,7.015537162,3.792821628,21.24999628,17.75576145,9.756983651,12.51052892,5.209523166,7.146654177,25.46360603,11.51864235
6.701,506.2515828,11-Hydroxyprogesterone 11-glucuronide ,C27H38O9,HMDB0010364,0.419455336,0.412392269,1.668750857,1.077414768,3.154556012,0.314741557,0.48314499,0.39305428,0.347542093,20.40157429,0.391446629,2.995099978,4.184658855,2.459565444,1.314337638,0.444828925,12.94046956,0.30277445,1.597336193,0.389821332,0.439199813,56.81934809,1.101959168,0.441032556,0.548339074,0.461750221,0.393821609,1.621595706,0.4337205,0.395597325,1.373374652,2.445402331,0.348060298,0.440326534,113.4366179,53.47983462,8.1720077,12.35560764,0.482376178,0.62858998,0.338982301,3.209734535,18.1908845,1.509001885,7.335477458,0.376923056,4.992399644,5.91001438,2.541967981
10.379,507.3324895,LysoPE(0:0/20:1(11Z)),C25H50NO7P,HMDB0011482,12.68993939,10.47315702,8.205728036,6.570150182,11.03284792,9.0666643,11.16883172,8.580405213,6.676419163,13.43925476,14.03561916,12.03750387,12.06100806,10.14302238,11.94658504,8.654271361,8.435310367,11.85152079,7.803827512,16.90259398,10.33293289,14.55968405,14.73734859,12.35724018,13.09031674,11.29833223,8.224482014,3.971524295,8.242872404,3.957903675,9.991642699,8.837234987,15.81163135,9.979756312,10.62698021,15.1312853,22.83670936,8.975713416,18.5954584,7.178942433,3.478699527,11.64512184,14.1001919,9.282430757,13.46221487,3.966652776,7.423245975,18.25945062,13.88212561
8.029,508.2272599,Difluprednate,C27H34F2O7,HMDB0015676,0.618667179,0.441284247,0.398242787,0.347857381,0.579223987,1.203704837,2.166219609,0.530468708,16.96215922,0.554417809,2.370064987,2.544394616,9.496482188,0.49964106,0.744776275,0.503891541,0.412757593,0.385060211,0.494936635,0.549244783,0.578686555,0.502700179,0.551683384,0.537120288,2.230659042,3.12308565,1.318245054,0.873035299,0.558247616,9.3568044,0.781373511,0.455021249,5.323015708,0.558745747,0.65282731,0.542249394,0.552166357,0.566822673,0.597001796,0.620506748,0.410052638,0.549275736,0.558207178,0.586065893,0.585970756,0.485189741,1.709543949,0.575831863,0.49822068
6.662,512.3114197,2-Stearoylglycerophosphoglycerol ,C24H49O9P,HMDB0061703,15.78621337,85.24450832,8.666772993,26.64955438,35.91513152,4.480311779,37.55428795,10.93904262,15.31929818,6.929355294,24.03020261,6.426362574,23.06012622,6.900460413,20.63675748,20.96654425,10.31496866,11.6790228,8.150834352,6.114098988,28.81066935,13.08540856,14.58395789,13.9622755,35.79731076,27.42650255,49.71715283,13.71866318,13.44060886,0.908919063,12.67522564,2.222458697,1.184464554,3.065720355,11.28614735,20.23817611,25.2865914,71.96478773,9.809223005,25.63302358,32.87184535,80.23928252,33.37060964,11.55254157,14.35380672,5.718973126,6.819791067,24.14381289,6.664948777
7.043,513.2760234,Sulfolithocholylglycine,C26H43NO7S,HMDB0002639,93.42166715,79.61993257,77.24515015,51.2182451,92.98774943,75.4316346,93.39350994,104.1306014,72.59013263,98.90817231,118.9613429,99.91959107,118.0897129,89.80884761,111.4340461,99.38805266,90.05054027,60.45629611,93.61585829,102.9550752,121.2913923,113.5760971,89.33732252,112.6907006,113.0710937,89.73662252,65.85283168,74.74507991,92.36346207,94.66388849,99.19254173,95.75901378,96.79881828,104.7303499,78.17656565,89.0725728,103.5914405,109.6969133,105.1733916,110.128202,74.88538929,117.1184021,90.29484056,101.5566162,125.8671162,87.52198884,107.0367167,103.2089174,95.34720845
6.011,515.2916735,Taurocholic acid,C26H45NO7S,HMDB0000036,28.13973832,61.38129046,34.5112547,223.1790134,23.63787458,36.11334824,33.41971235,29.66126755,91.49122904,67.01542883,53.2956501,98.35335054,73.66057656,71.32516425,65.54559603,57.74432961,36.5538522,48.45952025,42.04973088,30.51824718,50.01407669,45.91820694,59.06123422,38.53946322,26.41467776,69.12137161,62.57268233,33.18684803,46.8878832,36.61882422,29.53237443,43.1744727,100.2068538,29.64551053,51.92797159,61.56570845,63.54535171,34.95581225,36.27028449,47.48156997,84.65262452,54.80916804,54.04304613,65.05254494,32.54810557,87.62015568,44.03165957,13.12626481,54.31919208
9.95,515.3011893,"LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0)",C26H46NO7P,HMDB0010389,12.21412935,25.0699466,30.85126969,7.364092558,14.01946747,19.38926235,6.529957513,28.0120767,15.12690004,16.7468483,10.94569633,10.32520756,10.81433451,8.99494699,16.43806752,5.969098195,6.146091788,7.471676539,11.24987028,11.38099674,7.792932131,14.18835762,12.54098114,14.61368626,11.08838467,14.05925707,7.015847826,11.62702752,20.15586334,20.93898592,24.93292707,27.67494359,38.28373442,22.56449989,13.22648154,17.27363444,27.45474407,25.47963935,35.78878017,20.0708617,9.296933653,25.35499931,19.70218612,19.3816678,13.2424317,8.895090803,16.99826565,20.77318227,17.44485829
9.142,520.2672329,rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate,C28H40O9,HMDB0060141,192.6805212,1.645013888,0.565072371,20.55800442,73.58348226,3.302190554,9.27872698,20.5425391,0.378716263,2.469467447,0.53770029,0.514776,0.632854057,0.583564943,0.786310895,0.523636202,0.491900912,8.48288424,2.521651344,0.49382556,0.861954185,0.850265617,0.483028839,1.340906209,0.667558653,20.69632843,1.55787588,1.817267096,0.537881078,0.497886828,3.138741005,10.52794049,41.35350841,0.549744465,341.4750821,10.50458904,0.746090416,78.22941292,0.584584388,0.599627766,0.419521817,0.565232658,10.99612449,2.640990006,0.937042593,0.491393543,2.548304027,0.603994476,120.3088075
8.535,525.2855393,"LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",C27H44NO7P,HMDB0011496,834.9985902,712.3641739,779.7154826,540.6291651,910.1150341,972.4306793,694.9314687,1322.822047,680.9770383,1473.538837,711.3606744,706.8515875,880.9506071,598.2011161,1070.075077,808.5054425,751.7599828,992.4534941,863.2662924,1139.478448,1081.310041,911.6610209,1137.946118,1246.184405,1361.849243,1030.617847,636.6408753,519.8569463,550.5544276,961.8911721,607.5261031,659.6473854,942.3820212,822.3778361,691.2697446,849.3505862,772.2577205,749.1641159,785.6709357,834.0844365,548.5663946,907.6974892,981.7225077,715.7084791,878.6389178,1162.479015,813.4166294,1292.949715,1095.053862
7.414,525.3066691,1-Stearoylglycerophosphoserine,C24H48NO9P,HMDB0061698,7.347560455,1.51315299,0.653257362,3.050066035,2.101127275,3.056496788,2.452321222,3.233539835,2.607093429,1.601005518,4.300943313,0.838782352,2.69515142,1.351971215,2.690770977,4.479935819,2.383940231,3.692385305,1.169269768,0.555412407,4.118521357,0.49460013,8.081561889,0.659993776,5.218934899,5.550353594,2.76239136,2.165825494,4.245619037,1.989969925,1.398406888,0.501260921,8.985133959,2.987705757,6.706458667,6.194997334,4.127123096,5.350486793,3.620206821,9.76993774,3.744119327,4.913588524,3.887327059,3.810477767,2.673286242,0.871819846,3.84995002,0.725099335,0.933250209
9.098,527.3011893,"LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)",C27H46NO7P,HMDB0011524,60.0686863,81.55125007,114.9227962,72.37631717,250.2576438,98.85973557,68.57073738,109.5521322,68.27269945,99.87113748,87.88699567,181.3779305,100.7585932,46.83589579,177.8250089,96.10396065,82.42957037,123.8739905,103.7432273,92.7957889,151.3928639,101.9180182,165.7746549,133.3839811,223.9493719,150.1075057,72.28759494,44.19043229,75.48543471,73.80354311,114.5313929,107.7777274,200.3453233,219.7073994,183.7950133,143.1678902,157.3384838,96.73785876,117.2407553,170.7230005,51.59949929,100.1169001,89.5199073,106.4766845,90.42972102,60.60674586,86.43211587,203.4177759,115.2824756
6.038,528.1665326,17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) ,C24H32O11S,HMDB0010358,11.56977423,3.327140417,3.845425248,4.815942211,5.4886052,3.332573988,5.759674374,7.039739004,4.206853145,4.973489064,9.244749463,11.38268425,7.491329067,5.733977769,3.450195443,4.619487805,3.436501936,6.597853883,23.71058538,19.58262183,10.51298293,6.839187659,10.83211239,5.415587233,3.284535468,5.758807909,2.309242388,8.288262547,5.800477944,10.1887225,3.807115608,3.017363873,3.978969398,3.051326851,1.81393597,7.776358228,7.652072331,8.180968119,2.564519056,2.95957015,4.465395468,2.76400775,3.809577314,4.813066962,4.164665427,25.58697711,6.90600571,4.555826888,3.854449111
4.923,528.2211474,Dutasteride,C27H30F6N2O2,HMDB0015258,102.978406,46.83759153,70.81649148,364.8767997,50.43584517,81.77324891,104.863471,40.36192616,43.63624809,75.06260931,68.60908623,76.7896068,44.90744554,22.83186162,43.02329873,25.36475791,59.2635271,64.40067897,28.97611707,39.09100877,25.86720537,47.25195394,22.14725455,32.52932358,32.3519753,77.88020936,59.02022283,23.2574245,31.88573222,53.65213645,23.70842901,38.43647816,55.89561551,23.5178574,21.66416427,43.14268316,31.67274511,28.88169285,33.58807893,37.73878892,114.270123,35.9422876,21.59045345,37.76079627,40.47522756,68.17805954,46.28109614,34.43742975,57.84880843
5.74,529.270938,Glycochenodeoxycholate-3-sulfate,C26H43NO8S,HMDB0002497,208.3230818,1338.794062,454.9571903,209.948124,484.60004,162.6809836,281.1794287,114.0171647,755.2863423,556.1997719,386.0454781,235.3116305,208.4174983,159.4105932,361.8997,432.1614665,891.6246385,473.2120169,187.1848939,757.687667,85.06551189,127.6871329,353.336147,854.8502147,523.1404848,1204.316767,1763.642172,260.9784583,906.6019203,79.86377826,313.2555275,172.2543834,740.9829455,70.68521017,278.7470346,694.3048202,184.4888374,891.6155356,709.2458347,1142.874238,1004.728661,1494.856391,379.0703181,200.0134202,504.6724351,940.2120385,846.9920179,559.951481,347.3339195
8.826,529.3168394,"LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0)",C27H48NO7P,HMDB0011523,106.7357961,183.3663938,146.1059892,82.35421512,123.8833772,150.4607619,94.93367959,287.1434208,132.0726567,173.8042029,199.7954745,212.8653515,180.118375,208.8017192,313.9945834,145.5743085,156.2649718,153.1120424,205.908433,198.2142255,220.4156945,277.996254,281.6271562,222.1064617,124.2935727,135.054988,152.8947103,88.58217841,204.5429835,128.2313893,220.1169313,227.1233988,185.633669,175.9685686,174.3500221,235.3943747,221.2199712,228.822164,179.5374394,169.6925016,126.2767594,277.5821169,201.3401738,167.5714204,163.6757481,64.34654289,160.369981,183.8696299,121.9664775
4.361,540.2570621,Tetrahydroaldosterone-3-glucuronide,C27H40O11,HMDB0010357,139.4314892,78.09244154,121.8223463,144.8965974,93.8645163,77.69136379,112.0465713,89.56580333,84.41143292,4.918508799,263.8202205,108.8125937,131.0332218,100.5095668,129.447965,248.1899203,91.09360234,66.36184122,200.9274924,137.0956687,249.4686893,124.9925432,127.9784627,139.0085069,9.807994126,72.26645264,76.80863687,156.292079,156.5138545,135.2604264,113.2234227,95.50001597,101.5356057,50.53168146,40.62360007,46.36790423,95.24838341,87.88848164,83.1503543,154.135043,118.9961253,58.8621879,43.19258052,122.1112265,113.2676311,148.0135002,111.4564208,49.62434811,71.61344708
11.458,540.4389897,TG(i-13:0/8:0/8:0) ,C32H60O6,HMDB0096560,230.2594003,379.7113738,752.1712789,353.3201044,895.8925695,229.2471104,53.6708685,311.0079754,155.0480984,226.346987,182.7722848,256.6888664,190.7300995,213.3370809,293.0481702,149.1215971,98.30895732,59.56601253,214.5617404,299.7711617,51.2060691,236.6571716,81.52980782,192.18618,321.6160423,588.8978975,237.9134585,193.2809147,216.5849467,395.8746695,316.2201068,251.3206156,482.5153064,236.8284096,552.4376787,343.902883,419.3368055,198.3411468,346.2211368,506.457269,425.4365475,222.3491707,328.9891373,207.0067388,230.4193293,186.0555664,236.3993882,197.4482665,274.1769846
4.206,542.2727122,Cortolone-3-glucuronide,C27H42O11,HMDB0010320,111.6904039,249.7706869,174.8249343,210.2315601,109.9269207,104.9823903,174.6995485,132.7972925,221.6244932,14.65013389,282.9168023,244.8994466,108.5845058,155.4626144,73.13422902,180.5784973,77.97004081,118.6023033,223.7663275,229.3776075,319.1040976,157.8411644,253.7987939,96.99782317,8.283415391,187.3115546,122.8997423,170.492249,195.0141978,251.6964451,64.75356914,96.18891724,152.5859154,64.60447247,21.14703205,78.12560966,134.6588035,88.86573201,94.78816009,119.0281565,136.3950098,93.98357807,50.22054643,114.8818668,170.2307152,208.3371273,188.68202,28.17681793,76.64388836
8.511,553.3168394,"LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))",C29H48NO7P,HMDB0011499,996.1007991,1511.368239,1320.143174,666.693973,1666.392695,1147.887789,1064.042298,1445.447881,985.7232815,912.2974682,1306.713306,1262.936851,868.4853628,832.2345186,1750.098231,976.3714283,760.9545564,1022.742249,1081.904747,1012.198122,1648.339391,1097.769631,1374.588349,869.6477837,1481.175867,1481.133747,674.3199906,933.3121302,1289.757604,1414.144028,1369.694039,1060.930552,2063.88277,1178.864708,873.2944676,1080.729226,1527.180356,1360.846103,2131.867757,2405.385613,1405.596494,1346.006089,1239.547081,1159.250732,825.1452576,557.4818509,1142.824812,959.7012084,1369.225512
5.581,568.3247478,Deoxycholic acid 3-glucuronide,C30H48O10,HMDB0002596,41.1093806,4.795149534,100.2217382,188.4232052,24.14595583,111.0040573,7.326129997,13.67575639,72.91829709,1.318348985,34.084693,18.79513699,43.43634743,3.082118281,1.38307342,5.204293651,1.278447885,101.4322127,33.00947723,10.20882358,11.41481705,17.49884798,201.6415444,62.69342754,47.31608776,15.34546192,97.48235222,0.859058403,72.05316164,28.74297759,51.21975396,15.78333953,31.15300203,20.6895745,7.352176966,24.66814182,30.95829368,23.89886788,40.76909867,320.652638,20.83476548,5.475502097,26.30225711,21.19661611,7.672704195,13.50011138,3.609574265,20.97514362,28.90422573
9.551,572.2961635,LysoPI(16:0/0:0),C25H49O12P,HMDB0061695,9.607990453,59.38102069,45.84633979,4.38288027,18.14945963,56.64415022,11.62623318,63.39283168,33.23598746,13.61808779,12.83506842,9.084750663,7.754540372,13.96410703,11.45250861,14.60475786,14.24400372,12.30962596,4.977129273,10.27193212,25.66332155,7.695668865,21.49752388,1.162336196,14.62648009,21.58202848,7.181452374,12.10982082,35.27956349,9.221667018,29.4451892,14.97725716,13.97248045,4.492233277,18.57580263,15.64736418,18.25449728,18.80144703,26.19388123,20.06976578,7.705491499,24.76650155,18.00157649,20.80610101,11.18423881,4.265902044,13.88754392,14.33663003,5.627297529
6.999,582.2478348,Biliverdin,C33H34N4O6,HMDB0001008,27.2632359,36.10827293,18.07297419,34.09068848,131.6984491,19.47645365,60.57816979,137.0937769,26.78136911,8.433323285,12.37334648,8.038686298,7.161321395,21.56128938,22.69171297,4.591254095,7.487037059,30.78608485,9.570499339,27.13573178,7.209238341,11.49193426,8.169569202,82.82686952,50.04360283,48.95541151,39.51639184,30.52384749,11.74076887,29.4338228,19.27787202,41.43525945,26.75910164,19.04880735,24.81546565,11.50747005,13.96566735,13.22540121,35.75377852,42.37631247,20.01221266,15.62383385,16.73646221,20.70700834,12.28298821,43.51114645,27.4716519,14.92206673,77.79221097
5.629,584.2634849,Bilirubin,C33H36N4O6,HMDB0000054,36.78284607,50.79227527,103.2475005,187.7205705,74.70383033,124.423237,28.05138741,383.7744762,70.28274774,47.39401936,61.2376229,58.37134535,35.29576001,12.12211167,51.3670542,3.98684233,9.292987884,94.5344943,32.43040686,136.3258066,55.67000642,88.34514102,114.0719774,36.84572304,36.22570194,152.0257592,192.4322633,244.1916884,77.26789072,97.65251491,184.8024756,183.1671889,173.3817437,55.99560109,150.4771559,114.2050708,144.2578877,238.8072844,73.3524826,45.41100472,219.7378223,53.94218701,78.03950605,171.0677125,122.5902314,68.95962144,136.2741365,27.77315033,135.7918361
5.594,584.2832769,Ouabain,C29H44O12,HMDB0015224,30.23706099,8.614391253,41.78738048,20.27447984,8.512718958,10.27887817,0.573338926,6.698858234,125.7957071,14.78323461,62.18051487,34.8609564,92.67577955,74.96255962,28.83734554,24.93792416,9.427610712,4.824428719,6.335320947,6.21989938,33.71103612,9.693300681,123.8500444,16.19800983,0.883360401,8.457587109,25.09691426,35.21503021,23.74577832,24.17196897,42.908722,73.46693625,3.267950921,47.26374869,52.80008107,28.61374383,2.760822399,34.4802532,73.11976642,9.28583981,16.54369129,163.2430476,92.10126025,39.4879081,36.59055422,164.099306,9.820076187,16.53071915,100.2891226
4.47,584.3196624,Cholic acid glucuronide,C30H48O11,HMDB0002577,3.358488677,3.900004799,4.267340912,1.150614409,7.62014462,6.160331543,13.22336514,7.884482962,1.180729474,6.981960089,5.754832909,5.900120081,3.674447973,0.939962897,3.370574402,0.424335397,2.701714585,41.18732682,16.29252522,0.370361938,0.418892364,3.152423344,12.71609634,2.411094706,5.922721823,19.1416472,12.24860389,1.25271613,0.378808855,2.39674871,2.324720001,0.552608388,7.064671515,7.02054406,12.96290234,3.819950537,1.505970974,3.559581545,10.12895329,0.476309173,4.869160885,13.25754146,2.541642837,3.541170446,9.091640262,6.062870228,13.33018752,5.812727668,0.394399048
4.521,590.3104351,Urobilinogen ,C33H42N4O6,HMDB0004158,3.314851455,5.18035404,0.458276073,11.21223425,8.712732462,1.596107663,17.14515944,10.93457984,0.359026345,8.441018798,7.192680306,8.701552791,3.819820658,0.416901952,3.958577739,0.508142818,3.410495681,52.30601165,21.92480796,0.396437184,0.521980801,3.705737087,17.40449428,2.166730296,7.549878365,27.40868955,4.885805041,0.424620942,0.588084545,1.101070336,0.433395664,0.375382649,9.393627457,0.635584738,1.457418234,4.811846039,1.177551726,4.334209626,0.658131501,2.964643543,3.370079768,17.13739415,0.489659117,4.726788693,7.799987919,8.119365821,15.09065541,0.448955049,0.468464741
4.542,595.248488,Taurocholic acid 3-sulfate,C26H45NO10S2,HMDB0002581,1.189166354,2.218172741,1.03732802,0.76717325,1.257514152,1.122966319,1.055075528,1.181317255,1.007880541,1.561947888,1.188946442,1.031336661,1.333209419,1.191072457,1.56857341,1.220301405,1.184292809,1.670323841,1.166754617,1.237814064,1.465336176,1.081810842,0.91495603,1.757549163,1.42324096,1.18366888,1.07099968,1.192021673,1.205592777,1.18192844,1.255494953,1.05379695,1.174339955,1.359007834,1.337517359,1.318631101,1.331677053,1.266666672,1.458955911,1.426111177,2.25351778,1.300148779,1.281899993,1.430190658,1.335549791,1.197358673,1.610067004,2.219363135,1.469448154
8.972,596.296164,"LysoPI(18:2(9Z,12Z)/0:0)",C27H49O12P,HMDB0240597,70.33035136,104.1810556,42.89593068,17.71974619,52.44914964,84.31357969,58.47171451,96.52655596,115.3154438,74.88581013,72.15240329,49.6955489,100.7831142,85.72158314,61.34308043,47.19100423,99.01551436,31.44562495,32.16363748,43.97085564,40.38523696,67.07499915,58.5572031,34.5542491,29.95482588,78.92318356,95.62707035,45.97624323,54.51776246,31.44827355,55.87731351,44.31123902,48.10932699,36.4925911,83.26203542,82.59636884,43.33175841,71.2870283,39.18782179,55.33761658,55.49698203,76.39492577,71.4013484,41.09164492,59.37344705,49.11523232,70.79329313,71.85375042,58.79530904
12.651,596.5015899,TG(8:0/13:0/12:0) ,C36H68O6,HMDB0071277,767.7940543,434.8595783,592.2542992,457.9057904,1104.969886,441.9894764,87.49730613,340.2264559,303.3791932,465.5034925,322.0404153,359.6740717,629.5315204,227.151575,788.2620617,230.1360881,120.4872572,109.1048375,485.0134566,468.5327551,296.2992604,486.4806984,634.8937512,682.7641635,512.8734606,740.8747896,659.7678266,558.7672648,548.2472669,652.5487481,456.0955853,453.2296574,709.1274047,405.0352662,742.1085259,333.1226595,708.816868,460.1852145,1142.015774,697.1675794,905.0218533,340.1775073,518.7847357,176.1573352,613.7114914,272.7505849,446.2687832,367.9540926,773.0285236
10.003,598.3118136,LysoPI(18:1(9Z)/0:0),C27H51O12P,HMDB0061693,24.94930145,48.53339255,23.79159371,6.055828652,17.98433762,35.12924621,35.4835199,30.96268818,34.7662367,16.74923655,42.35289429,25.22688488,24.41632854,41.29915705,35.58565178,26.15497952,28.1114203,23.96655987,7.250809435,22.49667473,23.39053116,22.15617278,32.84195703,14.12271415,15.39221679,32.69301551,21.2958824,19.85125342,27.18415417,14.4617047,20.60092802,30.01461588,26.69775399,8.14194219,31.50522338,32.31205245,20.39943792,33.03774917,22.05261359,32.77425664,13.71613873,26.07663409,23.21972733,15.59161073,27.41540844,9.865519501,31.35483463,29.56478986,24.16655008
6.933,610.3845851,PG(i-12:0/i-12:0),C30H59O10P,HMDB0116660,0.608746901,1.265632252,2.092762832,2.894286621,2.674740575,2.913094085,0.636345537,1.550692035,1.05883158,0.972002768,4.435204576,1.206525701,2.398648524,2.621348245,0.850204606,0.578091476,1.339529305,6.841540366,2.260731583,2.750363702,1.93085579,1.16949709,2.458172731,7.813392582,0.778136612,2.948045873,1.902384258,0.597671324,0.629935886,0.797632462,1.64776399,1.377513611,6.221492597,0.621421968,2.871264884,2.163321769,1.189779987,0.641867572,1.978331505,1.780998643,2.607741793,0.832072871,0.706754575,0.752775533,0.64906366,1.236542904,2.371277937,1.763420053,0.928884699
11.006,610.51724,TG(i-12:0/i-14:0/8:0),C37H70O6,HMDB0095227,65.58497246,242.7357227,113.1574571,25.75720387,133.9114469,64.3200803,80.18594281,90.38328333,42.21483508,123.1462936,102.3564937,109.7074103,78.05883401,127.1546636,70.22180156,135.3150222,143.0682946,84.29891653,190.8214802,130.1298312,127.9323531,208.9453454,306.6748364,149.8710648,30.8673557,34.30638674,42.27889374,56.72882471,50.32244361,57.05875216,53.14381469,55.65292246,47.52237071,64.13099092,85.04940986,72.76137733,73.79598995,72.18987826,51.48737093,51.13663552,21.2937812,66.55430301,54.05908049,60.43323116,72.87461543,58.65583686,60.89343404,84.17243058,58.55435846
6.948,612.387348,"Cholestane-3,7,12,25-tetrol-3-glucuronide",C33H56O10,HMDB0010355,17.16501812,19.34376359,4.644185121,64.9915455,21.85545329,29.62917067,17.77039643,27.72285499,61.9004215,8.357915795,33.43149888,11.76607822,3.993832602,10.84704621,2.806047678,12.09244414,14.16120838,34.73319229,6.411723207,22.94859632,7.508116912,9.175919651,30.56864411,86.35045641,17.71222706,27.39506764,14.95834539,3.772862497,2.010104401,22.69485337,7.953915193,13.80764106,49.18492676,3.826435367,20.31674999,20.08145435,12.39364804,12.12417961,8.990873622,20.99192044,23.38750616,12.58201909,11.65474609,9.074018667,11.95831206,18.05220269,15.75862882,4.476473774,8.583276892
8.998,620.2961635,"LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)",C29H49O12P,HMDB0061690,98.99017918,168.4884035,117.8664089,52.42266281,114.2653672,165.7763368,125.6819553,234.7202526,166.8852895,126.5846094,147.4632957,147.0751872,146.6244893,220.6556245,169.5422912,114.3055618,166.9548504,135.8743003,91.31414542,127.3908672,177.1061225,123.8035702,186.4050944,112.159269,74.78638367,117.1105914,131.8976727,46.89977113,117.8940077,91.40208238,75.34740566,98.83742639,100.4383003,70.76491412,146.2649647,196.8338981,67.7004224,130.3552824,94.14188768,123.9911098,78.75944566,156.2633328,104.1747099,111.994745,121.4912419,598.0709057,150.4688017,116.5811315,83.56622083
4.807,625.3462115,Glycochenodeoxycholic acid 3-glucuronide,C32H51NO11,HMDB0002579,54.2525451,21.29407424,95.48092201,137.5702947,47.12459671,129.5206086,20.73180887,25.04311047,113.0540242,14.09157621,78.6373894,31.48347853,28.69651796,79.1925817,18.02225549,13.80848323,40.4378882,167.6353627,26.47478102,39.2650316,34.62581068,27.20419544,103.692126,92.79122838,86.7336121,78.22815802,87.10422437,55.46594991,25.76242403,50.95801038,54.89278223,22.01143011,91.34968086,18.71825248,130.9227114,60.98297906,37.62318828,27.02172499,52.3778484,135.0117729,57.87249759,68.89409858,45.12031052,19.72550303,22.9468997,48.22485094,48.10741677,7.585723541,38.713711
3.707,650.3666126,Digoxigenin bisdigitoxoside,C35H54O11,HMDB0060818,69.69040137,13.78353002,11.29767922,2.058960715,0.539475865,6.237418078,0.447236148,0.437628355,44.24202516,29.76734267,30.96158642,19.28107823,31.46086068,57.16101086,43.20293935,51.05320579,52.47324746,8.614588256,26.86449972,28.64166433,37.67587677,9.213234008,5.501798206,15.23197731,55.43246808,44.89835223,80.39543177,29.87360018,54.62505789,40.48395321,51.97140844,110.4891079,60.07694682,104.9752267,31.87941032,58.95404404,75.78718151,73.39169607,88.18146619,82.3442379,147.2570855,74.48811289,58.28775588,56.93493837,97.91309407,107.4677998,150.7962331,102.3314213,85.29376821
2.618,660.3159144,Coproporphyrinogen I,C36H44N4O8,HMDB0002158,27.57414555,1.024892607,0.688288626,1.30534331,0.910741697,0.609429961,0.948771099,0.802430614,6.40586593,0.88332222,0.825597657,0.868682719,0.898069571,0.905488705,1.140429569,0.868031423,0.777443241,0.544546829,0.787877056,0.827394989,74.18770502,72.84922225,0.652960559,21.24544155,1.509371129,16.00568753,42.20403241,0.849420532,0.803336061,0.940167285,1.071696376,0.814757411,15.74697453,1.005990765,0.844812232,1.03101019,0.863684645,0.960185428,1.074227041,0.962767992,20.70200949,24.03042343,0.929296008,5.7000464,2.738410651,14.67874358,1.091539641,2.221709301,23.65363515
3.415,784.4291663,"PGP(a-13:0/18:2(9Z,11Z))",C37H70O13P2,HMDB0116513,0.371705284,0.285712871,0.302164808,0.250551909,0.357173874,0.26720273,0.359049322,0.343509784,0.344541712,0.379388258,0.38259359,0.351511676,0.413878074,0.425981292,0.587311648,0.397239979,0.330183894,0.28917773,0.35097959,0.35921418,0.403708932,6.249023929,0.296088035,0.410057315,0.442619993,0.368775926,18.51351279,0.444225666,0.349397226,0.379275354,0.378186292,0.325250316,0.360419475,0.447585545,0.319990685,0.384884503,0.386055551,0.385428667,0.38372445,0.416106851,0.294874663,0.3837991,0.377127632,0.389245021,0.411706826,0.337306851,0.3728905,0.376194206,93.48281736
14.102,70.0530982,Beta-Aminopropionitrile,C3H6N2,HMDB0004101,7043.642997,6549.094217,6754.988735,5525.141293,8104.218723,7241.287065,7992.874567,7264.330594,6497.44631,6677.703232,7185.98366,6371.387588,7108.868656,7481.473145,7905.983924,6993.607622,86.53553621,6500.949899,7811.357246,7529.051742,7297.917403,6586.279785,5402.733422,6891.20175,7474.469366,7996.445529,6826.711308,6588.743379,7653.248201,7407.439488,6653.872208,5921.496699,6926.347453,6600.878746,7284.054383,7002.984454,7470.064011,7600.448283,6620.081915,7116.403834,4439.952992,7502.220267,6861.369061,7106.921086,7431.635139,7496.114026,6902.326535,7498.137799,6443.380737
1.432,73.05276385,"N,N-Dimethylformamide",C3H7NO,HMDB0001888,3.825081805,4.214482531,14.36690091,6.03843916,15.00801064,3.370733927,14.41000858,13.53688763,4.394343196,12.99101184,5.178328145,9.439403331,6.975702976,6.507283826,19.64905453,8.63159132,3.365603808,8.635371859,7.917812447,6.277020561,6.683803754,14.705268,35.05419904,8.090445104,15.55186731,13.81133337,17.91646385,14.7919504,25.9204371,16.98370279,15.47992168,19.07808066,13.16821822,13.28732585,2.91799442,16.08955844,5.630658543,11.72372807,3.124219664,4.169242387,39.15106985,10.64701439,16.69796513,14.63438676,16.31693159,18.67789235,8.878725492,16.02460844,5.929057227
0.947,75.06841392,Trimethylamine N-oxide,C3H9NO,HMDB0000925,169.9315839,86.16426867,561.7861318,551.9464566,42.3061747,200.730937,637.1311836,62.77496609,425.0406396,57.26702802,71.30511184,87.44613387,124.7702428,96.15553104,21.52798338,106.4958921,40.87783377,216.1312747,202.6027592,83.68579483,127.1418558,109.9712464,343.0377849,179.8028768,90.69020458,144.6354324,296.5904582,19.35691816,261.7253973,334.0407652,119.6506245,74.47504888,297.6424637,99.34495472,107.1011527,141.7159405,95.25545875,85.40726674,71.45035363,150.4318777,34.22724557,76.95168748,107.5566198,206.2273,35.41639305,63.18567328,99.9155467,411.481271,51.38556021
1.459,85.05276385,2-Pyrrolidinone,C4H7NO,HMDB0002039,196.8643277,15.04469895,20.27869004,9.03003483,2.364040504,5.902408583,5.302851796,2.716077847,313.3426849,252.4907948,243.9340679,168.6104153,212.2204301,344.7764597,199.5192032,268.3156394,402.4304637,244.6718779,17.3550347,46.60873813,16.62011778,33.25562987,37.79088051,34.23526892,170.9061356,149.8572846,269.5287235,193.1844533,225.9706792,217.0816933,189.8777783,297.0678079,241.3386839,294.8810619,175.6921303,187.0930219,202.3465831,153.5971503,309.5440287,196.1243499,467.8931506,224.5373876,180.3058328,180.7919615,235.1155121,234.9126715,269.9617181,279.3983646,266.1744107
0.938,89.04767847,L-Alanine,C3H7NO2,HMDB0000161,202.9916926,291.4518698,297.4903333,301.7818227,248.378363,288.8638248,283.7537293,178.1187921,321.3006986,294.4839178,264.5535757,327.3875277,422.0319609,311.3683274,222.4344833,364.3853655,427.9474563,282.9999294,444.1446817,223.5060718,244.0354721,252.7733985,224.7149541,137.1898958,233.0339978,215.3964023,325.3305237,235.459222,245.4185515,198.7410882,139.7501336,176.8222276,305.7421749,111.1216479,190.5772118,205.9073726,255.7027988,235.8242244,224.579651,226.5979437,311.8250443,251.4645609,144.9952744,198.134083,233.8229765,212.814702,239.8434202,143.8547644,225.3589268
16.323,96.98336366,Amidosulfonic acid,H3NO3S,HMDB0034830,3948.877196,3076.541476,3058.540682,2573.929996,4402.644304,3627.385239,3216.209897,3220.521033,3216.673694,2604.708794,3365.734854,2809.877824,3539.429616,3134.360929,3536.155838,3832.806212,2669.419408,3285.185517,3223.010176,3218.329841,3435.261559,2902.727005,1856.612307,3022.002758,3192.815421,2862.15549,3079.620044,3132.302474,2998.857275,3344.129701,2617.239003,3576.526441,3006.955078,2884.184335,3408.684681,3398.964641,3559.943396,3566.501461,3167.848748,3736.318426,2318.606945,3469.485252,3496.759914,3885.000221,3032.756791,3562.031002,3585.811719,3790.343684,3613.554826
1.153,97.9768951,Phosphate,H3O4P,HMDB0001429,51.24376279,61.58670466,114.7693579,156.7221154,128.784214,41.86895465,263.2097695,66.2647895,40.47189457,9.784428752,26.08458103,71.71838743,49.74899185,40.41386915,66.83667577,52.47401301,94.97594736,66.22528563,31.99784097,28.96026065,29.66948545,18.73662027,19.22698504,90.00925895,98.95357097,21.80899753,18.49304091,22.30351883,39.74602698,77.75762497,19.09393576,72.10256232,51.91381846,180.8382018,99.58988881,98.11036317,16.22828222,16.48377976,95.06917565,38.75764417,119.3997493,38.75661247,33.45532533,18.08728971,100.6255305,177.2269565,26.37889152,136.2335386,321.9218375
2.157,99.06841392,2-Piperidinone,C5H9NO,HMDB0011749,423.5594055,23.17752974,20.97231275,1660.561247,14.71872642,17.58078898,922.0004507,240.5017567,137.1089776,859.8948139,1121.536696,478.4634375,4.381564409,64.67754089,31.14549948,127.4060352,126.3936071,55.56248709,241.3273294,23.51036653,37.07881876,285.0619042,168.9736359,100.2895737,324.3514352,17.62676919,734.1845772,44.6573409,892.9842276,152.3345657,16.86830682,6.724959432,18.42928301,490.6712132,23.1305821,42.71714552,4.869279632,97.02315098,44.53928006,521.8069035,51.69802243,242.6413182,86.10929575,60.34331146,351.8141167,17.37620863,782.6444381,13.92895023,10.23220388
1.978,99.10479942,Cyclohexylamine ,C6H13N,HMDB0031404,18.75511781,18.94209495,17.81532129,17.40162361,20.93026035,20.995961,22.19463313,20.15290618,159.5580825,21.31171591,4.530608469,17.713658,19.24611873,22.36625665,24.43065289,22.41320646,21.91229071,21.58389778,18.45662144,3.464095927,27.9437289,27.00562141,6.480401518,27.07123353,25.7049615,23.60103905,21.05668883,23.46464393,22.93689598,20.47301622,18.70613134,18.74278956,19.62180882,18.78098759,19.17086618,19.44096503,21.66770633,20.11030465,19.15331988,18.57411749,12.59966822,19.15305169,19.14028931,18.42813275,19.62898875,20.2641133,17.46177006,20.47564571,16.3076928
14.021,101.1204495,Hexylamine,C6H15N,HMDB0032323,1676.149044,2075.544686,1658.169961,1375.933609,2332.618671,1919.635289,2194.176442,210.1741673,1629.292854,1806.511111,1287.16433,1387.865324,2155.852929,2774.6011,1314.049968,243.0631258,1734.693149,2289.940303,2268.47306,2528.509614,2194.58937,236.775961,264.4283357,2982.42747,3556.574361,2279.626292,2137.90969,2022.567085,2521.552284,468.3601102,2005.02248,1946.510467,256.1093283,1874.629177,2336.188363,484.4476666,1540.94316,320.0509649,2831.422329,2061.438366,2811.719613,1795.503842,345.5154942,1950.612728,2051.380981,1620.017417,2075.850773,2798.85442,1859.875709
0.824,102.0429274,Cycloserine ,C3H6N2O2,HMDB0014405,16.12072748,10.50970522,14.58130173,17.36686905,20.72612467,14.74197239,22.54781589,20.42551427,21.63264931,19.98130685,21.88587054,12.67084586,18.49172766,16.57881456,20.77715265,15.43066185,11.05710029,10.53906096,21.55971639,20.46321658,17.08051298,15.37501788,6.237078563,15.62888285,17.2472637,19.89467643,26.45174887,31.6953682,24.43965353,25.89412846,32.0917402,19.5623439,20.85334228,29.42997349,26.53474173,14.11825764,21.28866229,25.57257287,27.511306,23.99659768,27.59983812,28.68452085,24.23984672,19.14435276,22.71213639,19.49675931,19.62795928,18.14008437,29.54922209
0.968,103.0633285,Dimethylglycine ,C4H9NO2,HMDB0000092,64.49633546,60.56298073,55.94620335,114.0435827,44.71448,54.86549938,99.50205695,56.4476152,59.52369925,68.15026296,62.1714463,76.33930844,62.16493269,81.81880725,71.67531772,44.70373976,90.65090435,51.64809137,93.29427793,86.0081529,107.956628,45.77874569,41.54312005,69.13680038,51.59141872,67.65750676,76.16060429,47.0232429,52.87078637,44.69738018,46.54811632,49.9999669,56.29503152,42.36021802,48.25556585,60.03740423,66.48708743,39.50425244,55.78403547,32.36610032,69.37454034,61.87080211,60.53983429,40.73085726,50.89924405,59.25287786,58.34466248,51.90417638,59.8221041
15.784,104.0626003,Styrene,C8H8,HMDB0034240,3.03306075,3.323939099,1.900823238,0.913218513,3.863012924,3.705567331,3.978032597,1.377647904,2.117744201,1.479491336,2.714732389,3.368871847,1.522185449,2.888245465,3.100272776,2.526511805,2.82086279,2.031391064,2.678968129,3.04224078,3.357872603,5.1350892,1.633106047,3.309133388,3.710629856,2.391109043,1.282166008,2.335733155,2.147373176,1.958802676,1.956721139,2.419267871,2.038171305,2.422194372,3.204155754,2.561419977,2.473776534,2.28520502,2.269683283,3.864823608,1.132625209,5.141854363,1.794219285,1.980645684,2.231757125,2.375353764,2.706291935,4.006202096,3.103957652
0.941,105.0425931,L-Serine,C3H7NO3,HMDB0000187,535.6565208,179.2152227,298.7692868,356.4853657,401.9999759,388.5164814,185.2790711,517.4517707,502.4463327,777.0176104,663.0782403,684.372192,690.3424525,647.9217786,651.7095986,661.261779,556.9458634,599.5591198,722.2211772,948.2996991,417.2651022,531.4810987,323.2884778,567.8105045,751.1640171,495.6595344,657.5542863,570.0234607,599.4106489,647.9962126,508.7322748,448.0696107,505.1518628,625.8911273,476.0473766,524.22952,665.3565147,492.2482529,703.7551963,619.757078,370.687594,620.4059191,575.070863,643.857412,500.7583883,629.7272016,590.2746581,771.7022448,598.9792441
2.034,106.0418648,Benzaldehyde ,C7H6O,HMDB0006115,27.36470592,37.38665576,52.47210092,44.8224182,17.94910738,24.31431071,30.07849997,18.76948844,44.12337186,23.99237525,26.3309094,21.86195143,23.38797105,22.92535643,28.41698775,25.68934804,29.38766098,22.44248357,20.08459699,26.44608477,32.9871772,33.72597821,24.96384446,27.22279661,30.49856829,33.65501039,43.70326908,27.32263436,22.87129996,30.37809025,37.15707745,23.01966973,35.42830798,29.07470302,29.06522643,32.76069978,25.22053232,25.14352909,40.42617103,22.37343966,66.59526943,41.66166977,35.44362385,31.48824731,39.2264272,26.59724349,26.26790571,23.3803814,35.37395096
7.497,106.0782503,p-Xylene,C8H10,HMDB0059924,1.39481919,0.915329073,1.28748848,2.801196683,1.443899552,0.724499188,1.161889698,0.819592447,0.891406919,3.36950466,1.582490966,1.675486328,2.61142833,1.068439072,2.272242094,2.241282653,0.996898367,1.465730878,3.85782956,2.373442677,2.515301894,4.55331831,14.14229729,2.156872987,1.142967723,2.84330527,1.22876171,1.314597328,7.345827491,3.924620822,4.394866024,3.024378101,3.021955228,3.239621341,1.520115206,1.208049503,1.508067677,2.159135296,3.669009975,3.669253725,3.083206059,3.125619686,3.775830836,3.52489641,2.942965386,2.20786968,2.670679539,4.831933167,1.304674584
16.152,107.0734993,Benzylamine,C7H9N,HMDB0033871,349.0004385,248.5100179,276.8854509,168.176076,267.2103133,298.1663741,274.125415,295.500426,259.6431615,263.9663692,324.5227851,336.1122608,327.6494073,260.0096668,267.1663012,264.4251266,302.9607159,205.5063437,288.2860299,295.9337521,278.456841,150.3030923,203.0083524,319.5708067,272.8093658,256.6813255,252.7981554,225.3666162,212.0837664,200.7626878,237.4865492,304.5886293,326.4953095,139.4963191,240.9617196,242.1215725,276.5004542,286.0696394,255.2480343,302.2654819,282.3898263,305.3562618,234.7664593,232.9303873,221.7995715,255.3850908,200.6212478,357.5146822,256.9500255
10.595,108.0575149,p-Cresol,C7H8O,HMDB0001858,0.839511034,0.363921716,0.502764342,0.581305375,0.396210776,0.423225154,0.307098038,0.346416052,0.405785016,0.431898404,0.855456764,0.506224982,0.303391762,0.350018171,0.46021751,0.331574555,0.338239554,0.722695088,11.18997788,17.59417474,4.790036708,17.79865532,1.985914774,85.03572169,0.474810574,0.497218891,0.344567129,0.889717282,1.21884273,0.457101131,0.705069592,0.2660818,0.76550995,1.15604346,0.298405368,0.71570314,0.704378554,0.803183436,0.346238204,0.714813015,0.530667871,0.809477794,0.736274003,0.719691859,1.048852574,0.510608633,0.681404902,0.454803599,0.626835901
0.976,109.0527639,4-Aminophenol,"C6H7NO	",HMDB0001169,2.184310989,5.459195935,3.374375479,8.055214603,10.98493848,9.714551754,11.56596742,7.22246833,10.13080517,1.291118124,4.99111477,4.366142643,4.147703363,8.19401087,3.916041472,4.435665196,12.32986393,4.472517218,4.167497583,10.33912731,4.90026795,5.574415979,3.904046817,6.940775316,8.981440109,12.49591648,9.244794794,8.237198907,8.483826909,10.97857685,7.119846741,6.246527931,3.880942363,7.96693555,10.91022618,6.206890787,9.639875367,8.464192157,2.031219573,8.21092033,7.394819995,8.017635285,7.241693783,6.053768487,9.483812659,6.397495843,8.692552432,7.118591395,4.174511337
16.229,111.0796473,Histamine,C5H9N3,HMDB0000870,246.5798377,263.5933066,270.3690281,259.3348208,302.0233021,236.2248196,196.3266108,315.0773559,126.5749487,170.2980534,387.1981616,388.0928497,160.2767015,329.7128511,167.0119747,136.9439843,132.0360725,437.4100218,394.4616533,316.320576,222.8952392,266.0451471,189.7552011,161.1833686,364.1092807,388.5518252,320.7486022,549.0444169,201.6732355,169.2132727,192.1484145,323.0904751,177.2974206,267.1210413,323.952266,150.136771,125.5606415,180.9792809,322.4288255,327.9479279,343.6059969,483.7861662,370.8674617,131.0619112,29.83108177,125.1274124,126.3772547,115.6775217,117.7152595
1.259,112.0272774,Uracil,C4H4N2O2,HMDB0000300,21.50691468,27.09912839,18.26404343,37.90623535,32.00966431,18.38077026,16.08026234,22.34689756,48.37956399,25.11184691,26.41003233,24.62973765,21.78435794,22.5292982,17.60797869,25.9798422,22.61466409,33.48923939,22.48279262,18.85950957,27.42977962,22.58478846,30.52869898,31.27081135,16.9771672,10.4940348,11.3218408,26.16296099,30.51875727,31.05185498,35.01473606,31.10904583,35.79833401,16.97996811,19.97714021,23.91466254,18.83340546,17.79077168,34.27518997,25.01024479,35.1174141,20.71065782,26.87172839,22.16870985,13.74087383,30.61963916,23.35415378,18.54640037,17.83407892
3.284,112.088815,(2E)-2-Heptenal,C7H12O,HMDB0033827,202.8245743,1.057097887,0.895961931,1.270175548,1.213863591,1.248912134,2.222990359,0.938362886,258.6748711,210.4127467,228.0386171,173.2641509,184.4672405,305.9680524,201.3504766,270.5343557,415.6404686,232.1408682,2.901584177,1.524093822,5.810484598,1.678329659,1.400372109,1.771296046,175.5718319,165.2879159,245.3756097,183.014684,233.9936406,171.3327564,179.3084692,284.3412732,209.9444985,228.5888376,174.0483442,163.7533782,178.8451162,146.3357652,280.181423,195.6951935,304.7832463,163.2659371,169.5845199,147.5290957,234.751525,246.9163394,231.5496868,264.9284936,228.71854
0.947,113.0589119,Creatinine,C4H7N3O,HMDB0000562,3019.241746,907.999284,817.4449019,888.0414354,1134.664199,1555.956913,1702.103329,2667.458737,1628.26905,849.2677036,1086.864321,1059.41131,881.1424786,1550.581429,865.9502964,947.5872009,1200.9787,1509.475737,2764.418761,1506.104841,1226.231261,969.787075,637.0046955,718.8407494,1018.157268,1585.488427,1376.114687,1523.529885,1312.363155,1567.602224,657.298387,847.0890951,639.5617772,721.3942084,1397.704033,1296.018588,1197.356529,1413.916615,746.4049214,1019.667127,785.2608689,1093.062039,1022.407126,1001.867589,1256.644827,1177.120981,1301.799391,1091.607368,951.8366042
0.849,114.079313,N-Mononitrosopiperazine,C5H10N2O,HMDB0061162,640.4952127,574.226913,537.5309837,636.0195822,442.4057768,587.0027514,730.1147976,563.9049979,607.962941,558.4345965,474.538071,406.4136272,447.4475158,442.099247,459.5571585,497.4464845,528.4229671,479.969828,549.4684473,489.9139172,491.7224212,518.5667226,398.5926881,777.6226374,698.6698165,613.4934086,882.1241955,437.4665752,512.173799,655.363177,441.5061191,425.8011546,680.1768797,468.2281177,394.2703933,550.7283889,333.7819114,358.0347632,582.5599848,355.3391189,561.2219623,496.9984125,436.6527093,437.4916537,514.0020931,483.5130943,490.2244514,440.1132738,779.0687266
0.967,115.0633285,L-Proline,C5H9NO2,HMDB0000162,2065.955643,2215.815657,2067.885876,5403.315115,2037.289283,2496.992402,2744.494086,1532.406612,3467.442106,2895.141775,2109.795502,4245.200342,4119.518422,2693.320186,1643.200655,2765.367785,5308.363914,2112.065288,2285.084354,2304.09401,2295.575987,2373.132458,2884.607608,1795.678574,2311.45375,3440.979139,3425.082462,3397.342983,1609.499136,1936.956607,1214.679491,944.3136781,1782.111799,1941.278859,1765.928699,2155.494211,2050.732715,1932.944039,1798.449338,3243.437654,1906.141058,3744.530469,1462.371612,1675.786489,3174.492142,1266.900972,1930.565542,1279.945331,1707.616596
4.713,116.0837296,Caproic acid,C6H12O2,HMDB0000535,0.277361452,0.248183784,0.22282775,0.516093513,0.142861879,0.184825104,0.191813482,0.377934181,0.233798706,0.170082887,0.292593131,0.185437013,0.139687135,0.253318023,0.308568178,0.143220915,0.216580447,0.123530726,0.14299908,0.143233557,0.150573042,0.406333012,0.127437597,0.165325605,0.162431687,0.154859032,0.376151193,0.177239054,0.157992689,0.254350177,0.303054267,0.140941739,0.175731001,0.279726384,0.344350973,0.136659095,0.194347366,0.311833112,0.535401444,0.294712803,0.192434187,0.262443608,0.175096041,0.259356111,0.577091179,0.262007558,0.212124314,0.237073631,0.155720776
2.941,117.0578492,Indole,C8H7N,HMDB0000738,451.8091204,357.8119307,375.1457902,728.6753886,368.4992888,445.2174463,382.1112031,535.8785726,409.9569278,524.2591799,419.7215865,606.3843517,535.7540571,477.4918496,483.5855609,654.241933,506.3730142,699.2612291,513.1880378,535.6910965,478.4406134,404.4297594,1010.196551,534.5998585,480.1269407,411.7614444,402.8436052,443.6859543,437.2969707,415.7835729,545.9936266,646.6454098,466.9223852,777.9931012,610.0475028,481.4167484,533.6577313,448.6477603,530.4503267,421.5403952,906.6117992,510.0980329,755.8883092,633.4702627,678.4620814,487.0641207,573.7981199,636.2447554,614.1326987
0.994,117.0789786,L-Valine,C5H11NO2,HMDB0000883,4493.417464,5440.802114,3532.778585,6796.857275,5022.531606,4702.022005,7149.620296,4429.179185,3674.530077,3843.432994,3376.531926,4024.402321,3721.820119,5371.465026,4982.658044,4764.858486,6136.752944,4884.277008,5263.077675,5962.260447,3876.238616,4790.002689,2970.49507,4973.174374,6562.190331,6218.634706,7321.202484,4666.669701,6460.40865,6296.289477,4796.663534,4615.612273,4106.288468,4684.734377,4887.455633,5707.426067,7089.9156,5152.530922,7062.794665,6580.443929,6726.091987,8151.307075,5689.586817,6188.885133,6715.350311,4743.852443,6247.194564,3527.618243,4005.556345
0.955,119.0582432, L-Threonine ,C4H9NO3,HMDB0000167,155.805493,132.3563451,122.8305103,199.6089831,133.1427455,128.0184515,191.785979,126.6034994,143.4909399,137.4425282,114.300415,130.1806217,145.641042,152.64545,133.2605833,136.1272664,151.9459863,104.6579004,150.7704646,147.1865112,99.61807398,143.4281902,83.16148258,235.3754847,278.2191202,172.9970442,205.3142533,117.9372994,152.2807294,111.8618102,97.67137124,111.4788336,151.0678865,175.675844,96.95835504,116.9892629,135.2509307,133.0014119,206.1070079,130.7226573,160.2039196,159.3703413,158.1628261,115.4420753,146.6886047,109.4159466,162.238154,170.1469805,137.7902707
1.26,120.0575149,Phenylacetaldehyde,C8H8O,HMDB0006236,11.39893594,9.39674957,11.98734997,28.53641484,13.86738678,13.99251518,19.28758957,8.673314239,14.02178973,9.26077603,9.699751041,12.04474257,13.49599396,9.419192315,8.329238896,9.049813915,13.80132624,10.3898939,9.345608534,6.086801142,6.794057238,11.74273496,8.422439133,8.446834393,21.30842638,12.94657202,20.94027239,9.156456977,10.36566942,9.793157248,10.71959309,9.55166182,13.58784583,11.21324005,11.35984968,10.23683143,9.145644301,8.559201734,13.92932259,9.287312306,23.66164036,13.12511237,9.403864602,11.42564264,15.60108775,16.30375585,10.04332732,8.143778444,9.853079838
16.139,121.0891494,"N,N-Dimethylaniline",C8H11N,HMDB0001020,6402.740937,7884.049446,3886.163909,5683.908716,6839.663512,4962.616996,3844.843646,6373.833379,3340.145496,5550.852451,5599.75722,5561.253616,3023.875465,4590.398267,6507.575539,4268.912755,5463.338733,6106.253102,2962.672182,6765.028227,7666.256681,3829.32559,2836.044408,6496.851028,6910.68654,5591.049189,5336.776957,5867.931425,6044.338258,4043.370498,2564.508802,5094.056139,4035.038888,6311.043693,5687.058931,4643.280645,5750.244426,4387.829612,5140.373784,4826.128978,1458.438525,6068.526416,3666.899063,5393.478315,3630.602776,5830.888099,5714.835213,5698.015168,4777.896521
1.261,122.0367794,4-Hydroxybenzaldehyde,C7H6O2,HMDB0011718,126.7731568,131.6872388,139.3620984,325.4537754,147.8568447,157.6369704,203.9654715,113.6289127,157.3337404,121.9435131,120.9174195,130.1949113,167.1536883,119.0311441,113.6911665,129.450457,157.9151117,96.609842,101.8251388,95.10526654,91.15652953,131.9603325,103.6050361,106.1490125,257.1020252,182.3440962,269.943948,144.6798717,117.6472889,132.2753078,132.0036926,110.9476636,130.9145149,118.445519,146.633457,132.4196447,102.4500169,118.4332715,168.5475034,124.9734185,308.4750243,167.6563377,140.6465761,136.4453763,184.4317847,173.5391901,132.6163635,100.4820708,129.7829315
1.257,122.0480128,Niacinamide,C6H6N2O,HMDB0001406,15.83617722,20.09513422,14.49046584,43.48357387,18.65071071,19.8654686,34.50955747,14.65124952,18.68502814,15.99164984,13.0384945,11.0459336,13.15487062,24.21964251,12.95265622,21.29280386,17.70799642,16.23422931,11.47254691,11.92326423,13.18880758,11.0683739,13.10104912,9.94948637,10.6505845,14.56361659,20.51863217,7.665268764,19.13118798,37.65082787,26.89746615,21.29409593,35.20578452,17.18319976,9.526463068,12.45944905,9.442928703,11.5785295,24.1434818,20.78186524,46.25291654,23.23517624,15.88772444,11.3296739,13.3356058,15.78911335,17.20154577,22.66712791,22.79175343
2.784,123.0432618,Pyrazinamide,C5H5N3O,HMDB0014483,3.245119639,2.484645785,4.917195825,8.135666939,3.269238759,1.940067749,3.700267558,1.775408284,7.423893197,3.401160395,2.986727102,6.350488505,6.425349595,14.93474068,4.027457287,6.528770208,11.52401006,2.499734843,3.911624091,3.467510913,5.13826755,5.602514682,4.850148474,2.431019892,4.810413942,9.306156642,6.258174151,4.497847848,6.937044414,3.838280637,9.933285486,9.064284976,12.02018267,6.035526022,21.23795078,7.061636398,10.3647989,9.737521849,2.885121192,4.824712912,1.838317455,5.013621912,12.30325333,12.25841011,2.939409673,3.515485361,20.147399,8.166261705,2.777441195
0.956,125.0146638,Taurine,C2H7NO3S,HMDB0000251,44.25584935,41.82476734,36.07648627,13.92766516,21.18011109,18.78350903,25.6241029,19.70072345,117.8658776,56.51707581,57.27468299,47.21669073,56.12083312,31.69627813,54.28253488,35.13992691,22.34744932,28.58140544,62.09299003,38.18359078,36.39131541,83.22753267,64.83798704,24.42681064,26.03614258,24.25060042,42.13403786,78.52209031,62.3113854,102.2797481,101.9966388,105.406306,110.1253519,71.01118343,77.84737416,88.5479504,26.76914219,27.50182702,85.22537426,37.95079469,52.99849896,86.67419575,100.0362276,49.12553706,44.24390227,35.17819471,32.75423201,67.54386083,64.50154676
5.952,126.0316941,"1,2,3-Trihydroxybenzene",C6H6O3,HMDB0013674,16.69172313,15.25691147,17.2633497,14.61411641,20.95067378,19.44600868,20.69365123,1.504387964,16.5246749,17.66865773,16.76512485,16.09834735,16.90869055,18.1783578,20.52317534,17.69076403,17.35332385,16.11205998,21.35375693,74.35252501,9.498867244,64.55116063,1.450522124,189.2769947,17.02474605,18.43346592,15.4783666,16.18127246,18.9710328,17.23119936,15.26189955,13.96468404,16.65216325,14.61386873,15.27333454,16.19793134,16.28802184,16.94302749,16.54502691,17.69858588,9.826094635,17.24200068,15.24926372,16.43338772,17.87833006,17.5997818,16.23390483,17.12608899,14.58109935
1.715,126.0429274,Imidazoleacetic acid,C5H6N2O2,HMDB0002024,12.27451427,1.921702834,3.090944944,38.44518607,5.038780485,6.070989924,6.760123841,8.094444229,2.474710284,2.747239691,2.577759478,2.594508636,2.320821501,2.933244842,2.404228524,15.89742176,23.59760913,2.486074847,2.87520434,2.559825007,3.242393598,2.591696288,2.24476283,3.008859319,2.004212477,3.30943265,0.402715113,2.838040755,2.722474681,2.623878014,3.196444046,2.040633338,2.884270468,2.203891733,2.461118111,2.362612481,2.362704268,2.545601916,2.441752119,2.927076969,17.23259823,2.732512266,3.027974723,6.003924067,2.236345169,2.662412511,2.613803373,4.803217432,2.60486051
0.951,128.0585775,Dihydrothymine,C5H8N2O2,HMDB0000079,79.61754561,94.96623613,62.32065207,61.66815903,193.672642,46.37290808,237.0828906,48.09000893,91.59934327,171.9532874,79.61224309,86.76718554,174.9431827,109.4890902,221.9783163,91.98417396,59.15695187,319.8534431,145.0802375,224.6677126,133.4201086,80.69532839,55.35404317,52.71317384,66.41825587,124.1144266,273.1578327,130.9624816,63.6902282,184.9632339,62.06716543,82.33229817,54.90322762,98.64221664,84.28716792,274.336459,227.5918108,142.6152166,96.2164517,158.2008772,85.86014455,207.4232244,291.63336,214.1529038,127.2909622,252.0047206,165.4989235,110.8256791,93.6534187
2.002,128.0837296,Cyclohexyl formate,C7H12O2,HMDB0031351,2.964187186,0.81562883,3.517289879,0.957613439,3.852730458,0.725717113,3.293358884,2.730725405,1.15526667,3.730988501,0.655467108,3.242315475,3.549988833,0.871682728,3.4563405,0.647751788,3.77982909,2.643441045,3.220152427,3.355032457,0.725316986,0.838100905,2.521101426,4.158456693,3.985968179,3.693448789,3.883307992,4.030176654,0.53352979,4.282173483,0.737656727,3.291952325,3.424074476,2.919689378,3.807169838,3.34656192,1.144009331,3.474593592,3.239571926,3.747173265,1.949912718,3.095479885,3.363765066,3.354631288,3.384269064,4.018853224,3.149191413,3.41983739,0.837769371
1.007,129.0425931,Pyroglutamic acid,C5H7NO3,HMDB0000267,428.8486909,415.5293533,438.9712086,506.4955332,577.6210347,130.0422892,492.2044345,478.0817795,583.3221811,654.5637397,534.496352,561.9499157,606.0796188,505.1987885,517.9947999,568.2564485,592.8440779,478.1869966,543.7012153,712.4849694,357.0029053,524.0157408,310.2651477,424.7137064,684.3321314,559.4694745,527.9639085,614.4258095,592.7403751,572.936309,449.1557073,416.7500427,610.6347052,611.3444056,355.7127158,415.800876,533.3418013,442.5757328,607.170291,666.2578737,106.0774941,625.5612328,408.1137309,578.667656,539.8572869,622.5195862,559.8036904,705.5651163,399.3636114
0.848,129.0789786,Pipecolic acid,C6H11NO2,HMDB0000070,921.7047365,795.9897519,741.4205373,946.6336504,655.4613821,899.4467273,1069.113452,839.6126478,890.5042051,828.9973736,707.8918595,606.9369207,664.3363051,647.7909617,673.0459344,717.0024593,798.5621649,727.0531745,748.9812246,751.3491419,721.1864554,799.2101495,650.6652184,1075.506825,1150.19116,953.4439798,1339.731468,647.7889844,704.6876228,949.5184331,659.1314049,627.3871689,1008.887267,680.6475567,574.4866304,805.8648812,504.5611739,537.0266398,816.1577326,511.080783,832.4442,727.0867127,592.545718,651.9981856,765.4801188,726.3376158,731.685179,649.5200149,1161.289334
0.961,129.1014454,"1,1-Dimethylbiguanide",C4H11N5,HMDB0001921,1862.823253,423.4376175,2710.590301,3353.61583,1214.967992,2153.580663,1922.170694,0.509321708,1830.162532,1474.18869,3067.779671,4171.045018,3534.199399,1794.94621,3674.411765,3617.607689,4014.35975,2065.61601,1398.690587,962.8510905,4700.480716,3145.131384,2374.154487,887.5681632,0.559763608,0.554631493,0.526889806,0.461154044,0.547597039,0.359715657,0.405775177,0.260906025,0.474814274,0.490549605,0.382521594,0.454859637,0.495384036,0.489867974,0.392957976,0.447652049,0.329421823,0.47961352,0.292896874,0.404167831,0.425586798,0.547764127,0.305905616,0.509026747,0.305185636
4.121,130.0993797,Heptanoic acid,C7H14O2,HMDB0000666,0.49619356,0.348749073,0.338268967,0.756875111,0.358328076,0.338713121,0.529583377,0.337534853,0.492706282,0.985212022,0.480131275,0.42215619,0.532573923,0.562862213,0.467757483,0.463090475,0.450392196,0.38390978,1.028490368,0.43179663,0.601971837,0.568660124,43.06050478,0.568399379,0.456314974,0.462057101,0.617137842,0.469333407,0.468987998,0.487385244,0.526027584,0.448336829,0.566740511,0.441123384,0.447132515,0.416757955,0.477431023,0.435501903,0.440758159,0.506773469,0.398947096,0.648439534,0.412340555,0.4487324,0.488394023,0.554886671,0.507731432,1.172594583,0.469852961
0.939,131.0582432,5-Aminolevulinic acid,C5H9NO3,HMDB0001149,41.43396782,41.51356445,30.92720316,25.92165997,12.36616565,44.28495042,27.94759978,13.40982937,25.05792762,60.47728147,25.64146455,12.85098627,12.72771769,15.18342492,20.03137663,13.38897006,21.61326631,16.92446214,20.44698399,12.81668288,7.361981373,15.75115589,10.89153224,20.80908835,13.57422563,27.5735879,25.26122432,18.59670641,35.02541713,18.02519695,22.90670746,7.910518446,27.76901009,20.53356929,23.62437626,23.25450604,19.39596984,12.92826079,19.33489485,12.69415258,15.92117946,14.72868928,16.44145793,13.93583738,13.50185012,14.12245881,24.76666295,25.40000396,26.39300114
0.949,131.0694765,Creatine,C4H9N3O2,HMDB0000064,3184.945732,837.0682384,1122.692965,1378.956591,957.208155,1616.341468,1268.00914,2835.241176,1500.19546,992.6652416,1081.665238,1167.701117,731.3470251,1449.668087,739.1448648,770.4589253,927.1080847,1099.548938,2808.138672,1123.247438,1506.498976,1472.905608,1061.101012,1278.62008,1687.3786,1511.944553,1494.618028,1270.969007,1547.59494,1415.53329,820.3710016,1028.719676,886.8847789,1110.046112,1604.228977,1304.439985,1089.936166,1358.642811,818.6048968,912.9078866,909.2239182,1065.881842,1033.24036,925.4764088,1271.328478,1110.313394,1134.19062,1108.307281,1107.033815
1.49,131.0946287,L-Isoleucine,C6H13NO2,HMDB0000172,7350.892825,10469.31421,9287.933398,11643.90533,7355.526746,7250.347939,11238.32708,6199.434386,10775.30807,4830.508483,5895.175832,6815.299729,6565.447872,6848.615392,7140.698113,6226.094544,6912.706471,6171.193944,6022.260417,6838.218484,7207.998851,8237.909298,5430.40448,7304.709288,8067.524273,10067.95456,13067.63979,6196.978284,5945.741322,9566.074367,6685.042219,5489.367908,7792.199576,6133.693314,6915.022506,10114.18375,5877.727544,6391.180504,6228.224271,6147.32756,12143.15973,10770.21201,6588.261303,7192.122656,10370.72283,8073.549454,6410.694555,6443.068641,8495.333643
0.85,132.0898776,Ornithine,C5H12N2O2,HMDB0000214,2177.939677,2272.815504,2162.774761,5438.927822,2070.79231,2507.345758,2814.019711,1598.987077,3541.706766,211.1046096,2168.347938,4260.272649,4141.812453,2733.547565,173.0039391,2809.493644,5298.740927,2154.126984,2307.822631,188.3810391,2317.366639,2421.225029,2892.163494,1837.959659,2379.78212,3476.944987,3530.899069,232.3582141,395.4603306,2072.647085,159.9821616,115.9962653,1891.391267,2029.18361,196.1387149,284.5844726,185.1641324,1977.757065,345.6811636,213.2548043,2049.057301,3853.844558,393.4187848,211.8241474,3237.903886,126.9858973,1987.414091,207.5115345,323.1406133
3.154,133.0527639,5-Hydroxyindole,C8H7NO,HMDB0059805,7.97938236,0.735945393,12.13546529,27.33647822,0.873575311,12.45834787,14.72395966,2.38139789,16.45141621,6.887962959,30.46462014,10.54126081,4.343025798,5.935366039,1.198479976,3.537695201,8.498849001,12.22577872,9.815195989,4.31872627,11.23242574,5.086245816,18.21083505,2.847080025,6.968730794,10.62570181,8.935491115,2.078774661,9.766155362,9.337094301,2.57771732,3.201110843,5.245290145,3.636564388,4.124146741,6.7791577,4.221321289,5.507525713,4.008131745,4.792981239,0.856566527,0.949645117,7.109702934,3.206412935,3.539435597,3.828770638,2.637652578,4.610488919,3.850214645
16.169,133.0891494,Tranylcypromine,C9H11N,HMDB0014890,69.21453166,56.4085318,59.8966469,49.64505088,48.95845767,70.15418861,48.50023864,71.98707229,39.75650221,52.50188712,74.0329815,91.85521203,42.66986682,35.72353686,51.9990406,73.32077417,50.2544316,52.31762196,65.72029725,55.79293247,57.69088808,30.34468377,22.33695461,79.00654717,36.03649304,39.01417303,37.8627054,66.06400737,50.25956393,17.2537098,40.64165835,75.51095026,41.37992632,18.8447144,53.27356185,45.36294687,53.68237002,61.47066371,51.01923174,62.61106033,38.7514101,67.61898067,39.87592929,36.61645622,45.62131742,37.54083175,44.36151855,100.795783,42.56384864
6.401,134.0731649,"2,4-Dimethylbenzaldehyde",C9H10O,HMDB0032142,4.641015799,4.593425245,4.358894933,0.85217126,5.277870603,4.408943293,1.753974106,2.157001447,1.272934614,3.680769553,2.448521108,4.327846338,0.801318386,4.815717668,1.883042917,1.69466739,1.418990807,1.666354921,3.09885116,1.259875436,2.122715044,4.816186645,2.670373356,0.962829721,4.505186305,4.832238352,1.686725973,1.897638759,0.923692745,4.111399911,1.728884971,2.136832184,1.882002674,0.347800477,1.769871431,3.828295959,3.745760419,1.01971011,3.969599086,1.107698698,2.507171858,4.011183172,3.464070674,4.462705485,1.607196881,4.000099568,3.636423857,2.070107679,0.801967907
1.261,135.0684139,2-Aminoacetophenone,C8H9NO,HMDB0032628,426.0246531,591.5189565,443.1636845,975.865793,593.0622681,499.8335087,703.5890069,300.4256735,805.4759708,372.8854519,373.0691292,347.2531874,542.2755752,651.5709189,333.7152559,416.0728039,698.3575464,301.316158,328.1103353,307.7299594,315.0043466,405.6045021,831.7562525,325.2775349,788.1951961,563.494476,926.691193,443.8580151,366.9225701,406.9357627,403.8537876,356.9921392,436.7605092,390.5167748,421.9191366,802.1959555,743.945955,333.6285469,547.6550815,373.2181704,976.8646818,896.8549918,851.0365352,435.3656181,564.1319725,537.9214645,448.090445,325.1627398,407.6992881
16.139,135.1047994,Amphetamine,C9H13N,HMDB0014328,1089.38839,965.5047267,918.5118627,841.1893,880.0093888,953.8295238,1256.055229,1099.446475,929.207195,835.9044174,1401.508558,1074.613815,1136.335654,943.3483476,1208.714491,965.7480991,940.0340291,444.3850172,598.7501866,899.0870696,1256.391957,738.6138242,560.7744934,1193.395248,1297.159312,1203.956269,888.6744002,1104.995986,770.8623049,725.2168307,825.4817512,996.0630018,1044.971246,1015.238144,893.9287517,938.0054592,839.1220477,761.7202144,1176.07435,902.4841249,238.7568291,1066.861553,797.2560682,914.0385857,873.3821647,1033.660757,842.7641741,657.0835328,907.0612688
1.008,136.0385108,Hypoxanthine,C5H4N4O,HMDB0000157,364.8643294,1161.503925,1022.655286,218.5411749,145.1987782,183.0412422,163.0416791,157.3273893,1050.47058,272.9581781,553.1485757,328.2474346,581.8347316,760.076139,654.0807934,619.4091484,733.5025181,402.2624496,549.4109459,723.1853934,537.3678202,539.3155175,569.2749137,719.2230926,601.7891907,623.4475642,452.8494565,453.3319775,387.9405703,575.6616142,739.9418772,476.1493801,674.8177879,394.9838109,386.4282199,466.5087374,624.9240833,877.1495163,574.9658901,336.326504,723.4454658,433.1584257,411.4045685,558.3245607,570.8837553,564.3492753,735.6837566,436.4170906,486.2668645
1.254,136.0524295,Phenylacetic acid,C8H8O2,HMDB0000209,68.73466914,65.68778114,68.46574857,181.7116963,86.46167852,91.15644191,111.200099,63.17382648,85.20324049,64.99740387,66.67114549,70.05227198,93.81386119,62.81614222,60.85808917,71.52793517,87.40972809,55.19093491,62.11394242,53.20919511,53.63567543,69.39641765,57.92088402,62.36733415,138.4936216,101.8357578,146.6297717,77.05039759,62.5075037,66.63117672,71.73140592,62.04480587,74.97610677,67.58805607,82.16589699,75.20971264,57.31038164,29.43341281,93.01974257,66.8593188,162.117559,97.65548379,75.57642541,75.48666684,101.9916421,99.30163743,69.83115244,54.73049713,68.57734027
0.951,137.0476785,Trigonelline,C7H7NO2,HMDB0000875,21.46159856,37.81524205,83.74366467,53.79455027,75.20855167,35.08111061,59.10542331,11.98464387,162.0343127,39.2282725,9.095853291,18.19862536,65.87588963,52.48881894,64.28603517,45.88703754,162.5480782,11.75161716,29.08167257,23.0578376,32.84863184,52.07821623,37.87630577,9.320968133,16.88675386,19.88012847,53.4550286,96.8513399,18.20062398,24.781661,155.523475,92.04795379,25.19744947,37.43265014,171.1637353,61.82478371,197.5051673,226.8288342,39.96966548,56.99864617,10.39347884,38.71171731,564.6199246,193.114924,36.47104574,6.433997561,233.7178083,23.5052345,9.415840686
5.976,138.0316941,Salicylic acid,C7H6O3,HMDB0001895,212.6953488,2.920434556,3.801919036,3.393977777,3.213218925,3.16009328,3.471957819,1.310161052,209.1791704,134.3519523,147.8951582,109.10531,108.8286004,269.8751634,117.0970503,181.8212239,246.6859614,154.8384096,4.151123327,3.553006706,4.535942981,3.915401795,2.81066658,3.825664663,161.7649849,159.5521401,272.9159878,182.137988,156.0167571,129.7914724,138.3619681,231.222488,162.5057623,219.1146525,123.5377389,132.3866383,174.5890491,142.5998284,235.0628312,175.1579427,273.610649,158.1513447,149.5764477,147.7675107,159.3492835,319.9544942,280.9477887,220.6064022,235.0530427
1.013,138.0429274,Urocanic acid,C6H6N2O2,HMDB0000301,247.0559812,300.1646191,144.4268952,176.9124318,177.4350949,187.0552023,297.0924606,279.8289661,229.65749,222.9608376,238.1469444,252.5764749,199.0911518,206.3208732,194.6281243,343.5268285,211.1716427,176.0721108,284.5259032,218.9675773,210.2210017,137.9550435,144.7673891,136.7524065,69.80608205,239.0100227,265.2768277,206.3913708,327.0173828,293.5644149,195.0605162,204.4934741,401.4260872,227.2332534,240.5860097,236.2771858,141.7867639,233.4682225,267.1000372,265.4009575,183.5494486,258.3568751,217.9386337,240.2749506,287.9439589,293.077515,275.2595036,153.2308826,280.5239094
16.317,139.9874598,Acetylphosphate,C2H5O5P,HMDB0001494,419.1245176,406.8464045,289.56654,407.0224834,504.6252573,327.0724008,587.9375223,479.7381247,151.4642596,524.1998931,493.030362,238.4038568,417.2472392,267.2895885,399.8686889,350.5839916,451.9486154,385.0884635,433.6905634,526.625479,480.2764096,423.1266713,345.6571754,376.9297241,428.3355877,428.1954601,348.5586071,430.0268944,448.7818752,446.7549989,383.9867433,330.9375918,414.8333647,353.8757257,423.2487475,474.8574237,369.0776463,419.9309812,421.7146062,378.1346774,222.5935586,411.9076671,440.4533864,224.8458319,239.5812935,528.7101842,169.328351,254.3620908,376.4794992
0.83,142.0378421,5-Hydroxymethyluracil,C5H6N2O3,HMDB0000469,93.47665642,58.09999882,74.7361845,96.23923884,99.91733923,76.82055559,111.1100254,105.3921515,115.2098829,110.844259,112.3677992,72.50454034,98.36037335,92.07087556,107.080728,81.925127,69.86809093,54.83322737,120.6750314,103.2700029,81.84582325,87.77319199,36.30845479,74.05746153,92.87214337,115.4466345,129.8131938,166.7808111,142.7352438,131.6914685,183.3247867,104.6769579,115.6104374,156.2245835,135.2901242,81.05392732,120.639878,145.7773342,127.7461162,123.4629057,151.2319375,163.2326033,134.7618423,105.2821973,115.1260906,108.519681,113.5255625,92.78186885,137.9932187
4.024,142.0993797, 4-ene-Valproic acid,C8H14O2,HMDB0013897,5.981220557,5.320266449,5.592162566,5.459321747,7.323770058,0.695488579,7.448978451,7.315634079,0.416885984,5.483483891,6.35615229,5.496532283,6.374104242,6.646718966,7.073428892,6.840415115,6.488652804,6.62132474,5.738875778,6.171579025,7.507811823,0.58892966,5.141742699,6.788647477,6.71145318,6.374611992,6.573758852,6.066077492,6.345459104,6.794910912,5.061309325,5.043153954,0.534974101,4.956213739,0.564730537,5.874618152,5.641467898,6.718897626,5.672605236,0.40296234,3.635933216,6.749972115,6.097960388,5.534457362,5.52272082,6.899626762,5.602908176,5.465912423,5.972895871
0.946,143.0582432,Trimethadione,C6H9NO3,HMDB0014491,43.12527165,73.33149747,45.25985579,66.91276895,59.40153304,79.63473762,178.994572,51.50173283,44.65760772,36.08165932,43.33780091,44.62906659,49.57955366,53.67686853,24.15769717,101.8986562,200.0395155,44.60163744,38.57359047,56.01444019,29.58273029,59.94619221,39.34184848,49.86178116,31.22540172,30.9661197,69.72103749,35.6168598,41.01636036,22.27202535,32.61905723,26.98176835,32.03658661,32.39611472,27.7038052,32.70147926,49.88635592,42.80913611,24.32536829,37.04018173,28.11170706,33.35524854,30.8346184,39.01410734,22.80454464,33.82236595,26.51843925,29.66839241,23.01565003
0.98,143.0946287,Proline betaine,C7H13NO2,HMDB0004827,7326.290025,169.9664804,426.6761648,479.2671906,272.9399407,244.3421153,286.4423738,846.735328,196.24872,12148.65485,7213.38164,640.5402724,7232.676877,1657.495763,2497.15523,6294.983855,144.2255204,4113.404588,3900.523893,634.8266911,370.7419931,2527.621351,1456.632705,450.2596106,197.0409524,169.6124982,693.9400258,4291.762707,606.4533147,117.7895466,2790.610766,625.5019986,5443.19186,1000.640438,946.3771214,868.113512,168.6767438,355.3006087,99.00033209,2892.626382,391.3442642,297.1714638,1212.606655,1102.27066,136.9312402,5224.101782,336.4280527,1566.067545,2572.911186
1.262,145.0738932,N-Butyrylglycine,C6H11NO3,HMDB0000808,25.30554118,3.230260444,1.628053995,4.1319132,1.012121084,6.153927699,4.285984065,7.1843183,4.900112539,170.0320222,68.72247195,0.772422501,15.24683711,7.930876876,6.433049385,14.49499617,3.846119466,6.053087656,24.52008541,0.882312359,1.404874718,4.622569058,2.19441596,1.741945912,0.447988518,3.361081125,5.085337775,20.76808204,0.554651352,2.561233873,3.041298704,0.508803791,20.72137468,2.56485965,1.100157852,0.948693615,2.248765098,3.296365437,4.01451137,2.337931885,2.999899301,2.895498302,1.019196747,3.347339299,0.418180521,20.42800595,1.35773241,0.997376553,20.80784577
1.002,145.0851266,4-Guanidinobutanoic acid,C5H11N3O2,HMDB0003464,26.67103341,36.28080518,29.77434325,46.86643802,61.68317052,37.89776907,64.55725657,18.53323632,28.01944314,27.88015212,30.48644281,17.28945263,26.12073513,37.42131349,35.61317657,32.40679941,24.78945535,30.29176993,20.79884683,27.08190192,27.29341888,24.05810655,19.19303524,37.2587597,22.83515734,30.36207199,36.29456577,22.05315727,26.33698327,37.75720213,19.82743543,19.40074188,20.34703755,23.22878547,26.83902262,28.03930553,22.60232581,29.0544872,28.70450332,30.89777152,37.69302348,30.01017061,34.01151365,26.36735559,37.565542,40.6835914,29.15104767,30.06707295,30.76300665
0.961,145.1102787,4-Trimethylammoniobutanoic acid,C7H15NO2,HMDB0001161,96.58937935,111.6917684,81.13004643,110.2631967,138.5681306,176.5585581,155.6220201,192.647495,147.2128103,67.3819698,80.81942522,146.4272971,57.50104418,232.2337477,125.2548056,74.47667812,104.0602829,172.7098296,123.7057516,403.7729721,109.8119051,112.1194554,92.73927189,181.2880134,236.8604677,288.0861061,238.8788772,312.8761752,253.9165277,349.2802935,155.051047,157.7491929,136.8463978,172.4856517,278.4223633,257.4324966,319.3821156,299.5174967,230.089149,139.9491302,186.4183044,209.4038373,226.3638777,254.2239052,208.8340641,271.2632713,338.4115434,206.3027775,160.883459
0.828,146.0513841,"2-methyl-1,3-thiazolidine-2-carboxamide ",C5H10N2OS,HMDB0062599,18.3466987,8.981986204,11.9112171,15.42748741,19.19946873,13.07859897,21.56185818,19.8021146,23.54403905,24.72448382,26.38422411,11.63727291,17.12817668,14.26964351,19.62962063,14.01535309,12.74259915,9.575250087,23.65884776,16.79883487,13.62405723,15.66305501,6.338797215,14.10165986,17.47188626,19.80558699,26.29927496,37.59969988,25.33016841,28.44633232,39.08649199,23.32414861,21.17411205,31.7587642,28.31057949,12.80441271,19.50756729,27.03398215,28.98929281,27.30058631,31.95874137,41.11689076,28.78592245,17.99644032,24.60461662,21.24933984,18.38858388,18.22014794,32.31188886
0.944,146.0691422,L-Glutamine,C5H10N2O3,HMDB0000641,965.0188643,346.8786545,468.4587166,455.1588779,699.8611616,507.031378,737.3930737,736.7291067,670.3840535,1522.054751,1201.498742,1243.826017,1376.34402,1078.344518,925.8244029,1255.625682,1151.642878,1172.701501,1343.355507,1789.153112,863.7959266,885.9102492,551.7852123,965.8251575,1358.550713,854.402394,1358.415996,760.8699114,1188.243548,1027.931185,737.1181661,653.7163299,1109.522197,1256.398321,672.6064126,900.4161856,927.6778041,757.9019729,859.9398951,928.4843094,513.7506388,899.4791352,918.9475414,902.7685082,1084.571059,1394.683965,1217.104856,1502.95919,763.2442963
0.85,146.1055277,L-Lysine,C6H14N2O2,HMDB0000182,1011.761354,792.3206821,840.3472995,1055.666163,736.3400239,962.4359735,1181.569719,925.811926,800.5223921,901.3640737,782.3907328,700.801227,749.1343142,713.7113981,781.4612963,766.3287535,917.3163074,806.8474903,1046.261732,862.888069,792.298073,880.8908614,739.9041527,1151.45268,1293.450066,1068.393141,1477.976159,724.0929179,832.9019141,1066.980887,721.3946092,715.6575691,1105.62798,785.066307,634.4060104,982.7447895,595.9539159,605.6849587,914.0567489,606.6614591,902.4590659,792.4726805,659.6772607,728.0894652,850.9015571,835.2106055,783.5766504,711.5357551,1270.401679
0.962,147.0531578,L-Glutamic acid,C5H9NO4,HMDB0000148,656.8771381,977.9270557,873.7691889,850.7584433,1149.088541,426.6684604,1157.533758,704.0820651,1090.10878,760.0537526,673.3576274,721.5691628,720.2306934,668.6561091,600.4157567,824.240757,846.3023728,666.0065593,688.7311292,824.6746744,498.7117594,544.1615578,498.3161262,581.9807678,746.2560164,819.5427065,724.8331167,884.9680458,758.7200854,824.1923658,597.9600621,571.263494,889.9398278,725.7783634,508.8669118,639.0761084,766.50467,674.129914,797.6267678,639.0482902,415.6886935,908.7817188,551.7436054,802.5772625,798.5598399,878.5042367,721.727404,816.9309257,530.5506346
2.035,148.0524295,Cinnamic acid,C9H8O2,HMDB0000567,5590.334687,8168.376209,11330.57924,8628.554016,4440.530568,5560.977041,7141.973905,4601.366653,9938.866537,5474.070694,6199.558215,4961.476326,5780.758314,5328.850285,5903.008222,5860.241219,6691.78103,5057.064592,4655.946811,5466.827345,7013.954624,6772.008958,4676.057256,5607.898462,6550.909806,7618.697996,5948.72643,5996.664883,5528.665107,6429.163342,7912.992817,5468.798796,7772.574389,5631.455756,6683.708177,7345.694297,6087.089315,5891.37545,8716.111624,5335.701008,13845.05267,9219.55061,7858.81083,7269.7656,9363.33896,6275.550668,5892.962912,5208.163975,8072.792032
1.263,149.0510493, L-Methionine ,C5H11NO2S,HMDB0000696,434.4589137,267.7421919,279.4546901,645.6095828,327.5712423,376.1704096,472.9747604,281.0346025,469.3258503,299.4406205,307.1816041,360.1622886,375.2489334,276.8422789,260.767028,338.814587,347.4477095,276.4841171,265.0467484,353.4050943,176.3630797,317.7002202,226.1859297,380.7320901,598.8737685,407.1458302,766.2734673,261.2403325,227.0942127,363.9478262,231.0925431,218.4405428,379.253129,330.7382396,208.2081035,374.9201448,208.9408991,120.7325202,356.0969876,228.0547419,703.8078241,545.5312768,169.9012617,302.8556827,525.4295344,438.7402743,420.5457898,317.818658,432.6206337
16.154,149.1204495,Methamphetamine,C10H15N,HMDB0015517,149.8978823,153.340657,176.0471176,100.3089186,169.5838761,148.5559384,164.8598007,168.4028609,135.3190269,146.9020745,153.3452359,144.8207885,167.7793536,134.1468221,141.473126,159.916362,134.2567277,97.29278754,180.8087984,134.7199146,173.1908295,140.8787405,104.2803964,165.4258621,131.0517037,118.486325,147.4642452,159.3526812,148.3175841,159.1812364,120.4841703,154.7679775,119.448317,115.5897453,134.1839056,142.9939146,130.7056263,150.9180665,162.5071319,156.995521,83.04321292,155.2014974,87.98570343,127.6930404,137.1221806,140.7472473,98.37844174,116.4044185,147.9900284
16.307,150.0316941,Phenylglyoxylic acid,C8H6O3,HMDB0001587,42.19402247,26.70860888,42.06983615,22.24453057,45.00960085,48.52638331,45.31784806,37.81852591,36.89483323,36.69107832,33.67208761,29.24604332,38.53128889,34.61946517,43.80438002,44.00318543,40.62872311,32.61174592,37.51847944,41.94051281,43.72467288,37.17521023,30.16344091,41.2918066,40.22849241,40.00500428,35.01455883,35.0484093,38.17120097,44.43217034,31.86253205,31.99708744,37.917097,38.26970281,37.93332343,40.05228343,40.28801776,40.09532719,38.1386913,41.31978643,18.78090182,38.80734522,38.3273376,33.55417264,34.89744965,43.61824066,30.60835924,40.90039908,36.37330836
1.31,151.0633285,2-Phenylglycine,C8H9NO2,HMDB0002210,4.500950286,9.422952167,48.41829714,452.4205247,4.358474431,8.813483735,38.07653142,4.425890555,5.113748971,5.002919039,4.342353258,13.06337499,12.72168345,5.308307187,1.700273996,17.06813027,5.692702038,25.33876887,3.222478465,3.346009392,7.55589562,5.333101595,5.610436162,18.0187977,5.48329205,6.672451283,4.710434129,1.875683577,5.122739475,5.335466928,8.026564756,2.833105265,20.48279161,2.918001155,5.270160515,9.477741787,4.24643946,4.696331144,2.729100384,5.004367081,7.49439792,2.217328158,4.182099435,5.013926815,3.821772113,4.270823887,11.85300979,11.09168013,3.893630912
1.261,152.0334254,Xanthine,C5H4N4O2,HMDB0000292,22.02890743,57.37193853,54.36884511,30.56287809,62.20837551,40.12389027,17.88147806,33.599111,56.56704999,27.09063387,31.45645055,35.07768792,31.4994964,36.7898375,35.44672065,59.18389085,66.15549163,1045.151462,42.65742762,46.23640108,46.02709573,36.05317986,61.16110068,37.53956697,14.39685124,32.98873649,25.73265472,34.30760359,21.77295852,51.53501671,44.8134386,22.48554748,46.75926225,31.97041667,33.86672366,34.65314953,37.99878398,50.63866458,41.20496034,40.31185169,67.22221315,40.44644033,27.77795225,56.89531322,45.12810151,36.81236988,32.49535314,24.21889205,25.32568663
4.415,152.0473441, 2-Methoxybenzoic acid ,C8H8O3,HMDB0032604,1.50742212,0.369627144,1.227723165,1.336740741,2.0983245,1.550850814,2.00410136,1.564439136,1.841249648,1.956723225,1.816736169,0.277598788,1.470497984,2.313749076,2.12999003,1.739497554,1.977956605,1.433264271,1.818865317,1.715733038,1.899584769,1.990231692,1.113724011,0.35711237,1.596854991,1.744871727,1.889822252,1.580595564,1.588271,1.821781861,0.20927895,1.580546813,1.980581716,1.562184393,1.753152026,1.534765107,1.417832464,0.313470834,1.519670828,2.203019115,0.450018186,1.652122544,1.652512947,1.774485707,2.53426554,1.54296169,1.60336285,1.574353453,1.675148702
1.341,152.0585775,N1-Methyl-4-pyridone-3-carboxamide,C7H8N2O2,HMDB0004194,67.79400568,137.4034292,187.7382862,193.7386914,80.96921247,123.9101238,182.7248978,69.86455898,49.68894238,67.84577747,62.15906701,64.16160514,183.3876179,65.91313678,27.85163317,33.09051394,62.55924773,334.9608244,48.82269464,32.91523315,108.2375624,75.21652859,61.62908008,96.74310513,58.91963022,90.58311858,53.13925149,25.03911652,64.00478075,69.99315736,97.67631401,50.94918649,62.54390653,33.44952316,61.56502859,92.42369215,47.4955978,46.15524101,36.48189805,67.84832871,117.6763342,31.70571903,57.05858462,65.99622479,52.83965176,52.23551156,139.5532983,41.20719577,47.83097413
11.557,152.1201151,Camphor ,C10H16O,HMDB0059838,9.108477465,17.33529232,31.41107321,31.32068854,38.17391849,17.982876,5.848343414,13.37229358,9.465139092,4.729146158,9.225868933,10.23293755,14.56319969,5.741520626,16.7088697,4.686824143,2.887225326,5.122596602,8.317654182,13.1463913,13.80773954,4.104772873,3.524001635,3.25700266,11.64597311,25.09302275,14.07916951,5.687382715,3.636188617,10.53175216,6.784398311,5.358221151,17.64685511,4.476369725,19.67116178,13.27346922,12.61198384,9.330539356,12.33255969,13.06504076,17.6306892,8.762186274,7.087960589,11.3998091,9.258509831,8.398054748,9.15248143,9.13378415,13.63193918
1.341,153.0425931,3-Hydroxyanthranilic acid,C7H7NO3,HMDB0001476,7.369576833,16.57205682,20.36337585,21.97610298,8.796681413,18.24528657,24.24140783,9.393466928,4.612643968,8.472784708,7.622353831,7.833738582,23.22185839,8.416591221,3.099425635,4.008284214,7.774304996,54.11808694,5.590731479,4.137079707,14.82370133,10.11779867,8.310645393,15.46429671,8.632601586,11.13384706,7.520530924,3.409164355,7.850536867,7.718345457,12.63611359,6.313960666,8.302117474,4.1491543,7.896467703,11.66705723,6.444166282,6.390569246,3.628672358,8.078115181,15.31069738,3.440558121,5.501743394,7.42140749,6.738032096,6.730103015,17.03985464,5.817740511,5.667225369
5.72,154.0782503,Biphenyl ,C12H10,HMDB0034437,0.173759198,0.168575013,0.177181428,0.131808823,0.176143687,0.151791447,0.161852608,0.139090179,0.186178942,0.154094822,0.159529844,0.167402867,0.167588625,0.181328481,0.199314742,0.173310154,0.174141939,0.335714427,0.165504688,0.155026849,0.183216896,0.164202945,0.121824839,0.214200342,0.173394291,0.164353545,0.17010364,0.188374964,0.169158889,0.199835807,0.168468299,0.145363247,0.181573164,0.156722339,0.184359192,0.1714831,0.17216489,0.167126558,0.16449252,0.183473959,0.12683726,0.176332426,0.186169417,0.176600551,0.191182132,0.206545318,0.190473338,0.186202424,0.16394029
0.936,155.0347443,N-methylethanolamine phosphate,C3H10NO4P,HMDB0060173,39.9461745,56.1736565,4.825395908,59.27980332,84.32656793,93.55032803,194.5604613,40.91709606,52.90938118,53.66641403,91.58967464,127.0882131,76.87964023,141.9896418,64.74539818,181.8745919,193.2102778,265.9541057,59.19235747,89.2325804,168.7729927,117.3698351,35.1145572,110.1581185,194.7014428,98.26955096,85.96638486,83.28511941,58.25021633,47.02847842,66.37629309,63.99540668,28.90856934,68.67763263,44.71373647,38.08558618,123.2644857,114.411518,135.2963461,124.5106778,59.43279848,77.72572041,221.8709869,82.30566337,61.36906141,97.98007136,58.2155329,41.01329858,71.14566965
0.861,155.0694765,L-Histidine,C6H9N3O2,HMDB0000177,304.9820212,365.1706212,306.031257,248.9810954,273.9244579,248.8095362,336.0581297,329.089358,285.0005796,269.635091,296.5539997,319.3947523,247.7379407,257.7687631,240.4096148,286.5217787,233.1975488,230.3334726,333.4520045,275.2170169,262.8679483,246.6065317,183.899585,264.8465232,369.3384242,302.2842484,339.0241214,258.0741588,386.7790031,358.1080316,249.3276196,261.4766529,472.1216837,278.5218139,299.0765883,302.9098603,281.5326986,281.7819828,337.1214887,329.575501,236.4526606,316.831871,277.342614,306.3356849,354.9032879,358.5849062,334.368354,296.4502966,340.9973318
16.674,155.9823744,Phosphoglycolic acid,C2H5O6P,HMDB0000816,1573.882394,116.1064977,256.4095196,1104.156737,232.8185721,178.3080944,153.5755966,178.9362561,741.474768,1847.423608,1559.3839,659.3611122,168.7213889,183.7790878,141.6955154,1834.924914,117.3563401,179.3688649,875.9076147,159.1107368,407.3408707,618.7806721,297.3384309,159.3114776,141.5586292,1720.898287,146.2814412,181.3253587,142.4648074,178.321341,846.1034555,109.3204844,196.1562275,118.2100764,134.7280718,812.4979269,162.0203898,1212.75066,1369.784692,986.8961995,976.4544435,117.6645581,1496.933711,193.4666192,129.22025,146.832926,205.3205168,174.3881726,10.2267468
1.26,157.0738932,3-Methylcrotonylglycine,C7H11NO3,HMDB0000459,2.846946138,47.41978193,11.88861422,2.561160458,1.60436228,2.40980954,2.187394448,1.066905661,104.4462091,49.58939958,5.760005991,23.09616281,28.06618184,193.4790094,25.53922305,24.29760908,12.89694924,4.537419162,17.60678272,22.33351637,25.95491253,28.51594842,48.20640183,18.59269745,16.48634758,13.58207216,83.10958117,49.22065022,59.06363767,83.98587629,68.68689839,88.18548486,63.87837701,17.57293742,75.66667572,60.28798747,129.9948223,92.99276408,102.3027648,27.97364316,213.166987,59.4115618,48.16331761,159.6685327,121.2160202,8.454979466,3.425677526,48.17148899,54.71496538
1.62,159.0895433,N-Acetylvaline,C7H13NO3,HMDB0011757,2.794503624,3.183577969,10.18733901,16.78167399,21.45101939,18.67756866,3.773463808,1.080159391,10.54278765,11.41113751,10.71290118,1.260336796,27.554187,3.930772599,1.339902208,5.215922237,4.653924354,7.927315978,9.805444782,4.38171333,17.40844749,4.053508891,6.268859459,2.291456896,3.105336113,1.095593426,13.00728496,1.548698752,3.013283248,4.769298219,1.613801715,6.184061073,1.822283744,2.94215781,2.82789958,11.3219805,2.137012937,1.492195484,3.225963182,2.881190287,4.237445284,0.435204152,7.911016397,1.70750791,3.139366825,2.683975002,1.754776661,1.729752816,3.736252627
0.994,159.1259288,DL-2-Aminooctanoic acid,C8H17NO2,HMDB0000991,271.4098574,326.1813129,717.4612893,699.8385094,288.6928279,526.8186179,503.6772915,310.7356269,326.9174442,397.6646996,360.977905,460.4509563,438.1517096,424.784198,182.2007159,628.2456563,993.652542,350.760325,496.8417199,371.629331,724.9678897,864.3571361,1650.411392,555.6548886,415.8452486,505.894461,694.7622608,360.8779039,565.868264,786.7510477,327.4187178,346.5690515,263.2045624,383.5708848,423.9191685,464.2233915,326.1446258,343.1641253,392.0464179,593.743142,280.3599165,293.0487773,231.9338372,529.2095438,284.5830578,287.1410491,316.5707265,397.5628588,471.8158616
0.871,160.1211778,N(6)-Methyllysine,C7H16N2O2,HMDB0002038,62.81298912,48.91188907,26.59925811,28.26617556,122.7752881,56.7661928,29.26043553,10.5496197,98.83856857,73.24694987,106.1226019,10.79875567,120.5240676,104.4422909,16.44634016,112.7442724,46.32996816,27.84324676,104.8012678,68.73565763,132.3891813,50.65884896,13.89830391,7.978110771,52.46569228,134.2448607,99.01865263,19.98688523,16.52462031,56.40765832,11.83432423,61.17180432,13.63214031,19.78936357,7.723166782,104.1718505,100.4300075,21.61736779,12.08705475,12.20874368,16.98861969,24.41615179,105.2240046,21.11269252,50.35373741,32.63374502,21.57306874,9.663136285,21.30430593
0.962,161.1051934,L-Carnitine ,C7H15NO3,HMDB0000062,76.67012795,2512.176249,3310.032862,161.440366,261.9363364,2273.179169,4303.525644,5809.417788,2749.426584,2470.200805,2170.464059,2132.574525,2026.455876,3660.340594,1581.861428,2045.70027,3564.094247,2777.90033,3777.917248,5357.52154,4299.043581,2356.186887,2498.051102,3716.415508,4998.865951,5919.005452,4460.065808,4733.737257,4699.949654,2014.178564,3490.274948,4716.099691,3275.55449,3847.810316,4594.930992,4374.872495,4706.728795,4600.650162,2810.930353,2779.007484,3545.500922,2959.163443,2603.036066,5163.98937,3270.596793,5348.442185,4209.258798,2692.310086,4039.509458
1.004,162.1156985,Nicotine ,C10H14N2,HMDB0001934,1.028011818,8.664946149,1.617601894,0.890595831,2.001370214,2.223287092,1.248203707,7.004571843,12.09200174,0.931513705,1.876672039,0.670383579,0.829861423,9.214800618,2.302510938,0.791904577,5.093926607,0.748277144,0.939800795,0.550528596,0.62126159,0.683325877,7.214046903,1.321675317,0.573662273,0.78036445,1.072610605,0.97987992,2.076111092,1.649690579,2.225147488,0.806376639,0.62982382,1.325917752,1.006359903,7.894849938,28.53784194,2.830556719,1.48444486,1.208036621,1.867195713,17.4621745,8.155721388,1.27978956,2.415189364,1.574797663,2.918449991,3.083950084,2.411886979
1.261,164.0473441,Coumarinic acid,C9H8O3,HMDB0041592,2192.977734,2109.809458,2213.194816,5317.24969,2476.434281,2355.331007,3373.176239,1961.316062,2637.222473,1649.595866,1972.044753,2022.902368,2816.420828,1773.113035,1568.886677,1900.222733,2535.158528,1516.169201,1659.161788,1646.197992,1657.639882,1991.552809,1400.470631,1527.788633,3585.340943,2684.04391,4073.853622,2145.127858,1909.735077,2080.614747,1947.366316,1730.994499,2139.945917,1907.89304,2048.873419,2063.349664,1405.788997,1309.452136,2531.065073,2079.347498,4634.76965,2879.821601,2097.370891,1929.369075,2642.927132,2813.578864,1892.091528,1787.278564,2059.344198
1.254,165.0459644, Methionine sulfoxide,C5H11NO3S,HMDB0002005,332.8507611,258.7570964,315.994374,549.9499567,284.761335,377.171782,372.2689467,295.2402884,355.6808652,369.312389,373.9732539,310.8074523,390.291298,306.776969,344.4554251,347.4123825,310.0142749,332.2144402,274.0071376,350.018156,300.3558048,361.7901698,236.2663629,348.3774009,406.9489798,403.0321351,431.6858497,415.8283532,362.8236774,347.5695905,432.2457788,347.7953096,315.3524472,315.036121,357.5113187,327.356474,309.6752437,273.2770999,422.5739312,374.8557876,510.2730564,437.6852346,293.3555373,353.7581541,366.7569569,371.4864694,338.749478,352.5516596,362.8510385
1.004,165.0789786,L-Phenylalanine,C9H11NO2,HMDB0000159,0.548366414,11.09171714,11.09082754,9.331477193,13.74883835,3.928421454,6.629271983,9.937092941,22.80428774,0.592638402,0.563206795,7.450574829,0.631638192,6.144135471,1.712036996,0.461191127,26.85383833,0.562979426,3.624914674,4.786826185,8.083835245,7.379686951,23.01768773,3.367117935,9.988174049,6.817200672,8.14678462,0.627074174,6.98977312,6.540938611,3.926200361,11.46635832,5.622204893,4.175442544,16.41569772,19.62329881,25.38429301,26.13679168,2.82349384,4.324699813,1.647083892,4.829226589,27.992338,10.65733754,3.076874008,0.562762231,19.16673887,6.29860202,1.962137586
1.618,166.0490755,7-Methylxanthine,C6H6N4O2,HMDB0001991,4.490363621,14.1088331,15.69444253,24.67495332,6.095493406,10.15150558,8.801651057,2.046121175,42.03286061,18.27503184,5.091835185,22.84274041,32.76482317,83.15909341,12.06019706,4.315100548,30.59818283,10.93205591,11.80374994,8.888252609,16.56605851,16.73478006,33.78682061,1.042961248,11.86809877,17.24843143,15.71781301,5.389988438,10.96961415,9.281301616,9.741200322,28.3884992,41.36961199,27.18714663,59.30745859,40.15485284,51.6843304,47.24361254,9.259015821,30.7519262,2.572424936,11.62717014,106.3357401,29.43961973,5.507796935,7.412380294,47.67922239,26.31071604,7.056762946
1.001,168.02834,Uric acid,C5H4N4O3,HMDB0000289,1049.678049,844.1683823,1070.922567,891.2297778,1710.915851,1806.337219,1866.335169,1448.893636,1085.272113,1268.341173,1487.967119,1076.23838,1365.52752,1325.555861,1272.388007,1496.821902,1239.206975,918.4450683,1097.010653,1927.115394,2099.477453,1507.304457,1364.121122,995.0704412,624.1152618,1596.027272,1376.265681,1208.777209,1414.698192,1131.226915,798.2244037,1145.109753,865.291996,690.0886487,1038.228726,1188.062227,1254.251699,1807.1693,1318.829221,1235.771476,597.1738863,1236.852847,1104.257357,1242.316619,1133.830445,1530.643749,979.1096924,1121.538538,1317.003097
0.935,168.0534921,"2,3-Diaminosalicylic acid ",C7H8N2O3,HMDB0013159,376.222142,126.0475883,210.8571325,365.5172348,339.6548046,314.830298,134.4423765,377.0971408,424.4674654,636.9909136,578.5615147,572.1195863,589.4772488,593.5578822,610.5808676,560.1542151,451.0714824,554.1199321,571.8586184,814.986413,430.3916497,522.7121772,401.1632312,545.1671001,707.063175,456.2062138,595.207728,609.1599608,452.5183682,588.6129704,462.7624938,397.2269369,448.5354943,552.9553699,438.0220962,488.5995616,608.6634139,448.4544696,617.9291135,555.6686226,331.9176092,532.7784608,511.1459546,558.2470132,459.5850012,556.6688247,518.6840245,667.2283144,515.0902253
0.872,168.0898776,Pyridoxamine ,C8H12N2O2,HMDB0001431,293.716261,236.1435618,204.0453411,321.5844755,187.3181117,270.7506878,316.862885,226.6618316,391.3917614,205.7172082,230.5221308,187.0503505,181.4448288,273.4646109,260.0849909,215.8574929,315.1653888,265.5350551,211.9382091,296.6416326,249.0543962,281.8459982,228.0914909,274.6446419,416.7825945,344.5197226,446.9520831,221.4732155,216.4736551,300.0950539,191.0905862,217.6792548,281.9216881,234.9636677,188.683604,371.2250585,207.4376248,167.2572284,300.7765308,211.4771546,208.8114587,236.3008637,196.7505891,218.8687994,238.4015044,261.2662211,207.3224268,188.7055241,364.0631046
0.955,169.0375077,2-Furoylglycine,C7H7NO4,HMDB0000439,73.12016297,150.295906,133.9361205,112.8188176,133.7680464,92.64945778,166.5987583,66.70787497,121.1779184,56.24498783,52.6527166,66.3988955,52.82432527,56.9145333,65.16825666,77.49090517,60.05021929,51.34672405,47.3771608,47.09444864,57.90626942,53.5672112,58.72081739,61.76957283,41.31437486,116.0570477,66.04352677,58.90315014,54.54625779,82.47300045,52.98944166,47.01551187,81.22760055,41.23699183,60.66295991,77.16041553,63.27147618,80.44244247,63.95159805,39.3279789,95.62953375,95.90530767,63.33231815,73.65268998,85.76551884,93.26540608,63.96522632,44.85571987,41.42679929
0.873,169.0851266,3-Methylhistidine,C7H11N3O2,HMDB0000479,114.9774133,166.1875511,110.4518227,184.5716299,13.82848341,58.72303164,105.6264049,17.27164226,71.33462178,16.74227689,64.91559862,22.02451413,17.19921686,73.00788767,47.86066822,12.14684545,24.19211128,59.0715021,19.12048626,17.87385577,61.65426422,103.0702349,15.88126865,89.46356902,43.77416759,111.089556,52.85294002,25.84270139,51.80227299,20.31207295,51.47596634,26.11154794,51.66400679,34.25652021,102.8971946,152.9530715,29.44609933,21.18081593,25.01839336,44.31893404,41.23176806,7.827614466,38.18757687,12.92614337,55.50961325,35.04708878,73.24686598,63.41762091,64.0109634
16.318,169.9980245,Glyceraldehyde 3-phosphate ,C3H7O6P,HMDB0001112,160.3844142,127.4257268,94.20765003,113.6473385,128.092118,136.3208952,146.860724,136.2211615,103.5887598,98.81932937,134.1191926,108.3271876,125.7341608,107.8783851,101.7711592,147.5847742,95.04120968,123.6245553,103.5589176,123.8165889,120.2886576,138.1807515,63.46010601,96.66420034,121.9459262,115.918091,92.54167175,102.6669422,120.0739799,135.5726789,109.1882042,123.292016,113.3856018,114.2783212,133.6039791,116.8460444,168.9854988,128.0959923,118.4504873,149.1256336,49.20877942,90.33029726,105.4071141,85.54136008,122.2483413,123.4636299,111.5796077,123.5181884,128.11307
1.236,170.1055277,Levetiracetam,C8H14N2O2,HMDB0015333,4.03089393,5.447612367,7.654104416,5.895720272,4.037887912,4.788926235,4.913536879,0.543881588,7.865283154,5.338717261,5.076220691,3.247627403,4.779522615,3.607869005,5.040339701,4.519659929,4.554746579,6.37633477,2.953467695,6.543310529,4.401462679,5.510431165,3.718714772,3.893776471,2.710696608,3.898614154,4.139063992,2.980032243,0.460422899,3.230161526,8.641378214,2.898531802,4.714183148,3.524281514,2.630708245,3.181808992,3.156352033,2.987227381,8.12661433,5.233707709,5.41191681,5.315128076,6.149886835,4.300160262,2.63756587,3.104773081,4.751822969,2.491977121,4.58391749
3.795,171.1259288,Gabapentin ,C9H17NO2,HMDB0005015,16.5677397,56.67380497,58.34249039,28.57924108,23.12348198,113.4898332,78.12365845,37.71414809,11.5030241,25.58898653,58.41114177,48.17560256,22.63146154,16.55970662,178.8147202,18.38082514,80.00506254,41.7057556,84.73629814,185.0317751,80.44182441,48.1829567,81.20045101,158.4896398,97.10698007,65.0032581,78.34610707,128.7157119,91.18400484,146.8629365,75.44595968,89.81165268,129.4276379,118.0384397,80.56636284,25.81909726,27.41713805,28.97915307,36.21064328,17.05651218,28.06371856,88.9411698,68.70687894,71.72298773,71.41557187,226.2436913,11.9237384,25.66858978,40.33975951
1.006,172.0847923,Glycylproline ,C7H12N2O3,HMDB0000721,8.691278703,4.732476069,9.840330584,3.327222591,3.95222907,7.073767823,12.2499045,2.015876186,14.53714493,3.625607302,5.43407221,2.586562216,4.811200043,1.81679056,3.232265974,1.911914965,5.740456213,6.989747917,2.866050951,1.557208423,8.364398854,4.39734283,6.717355274,2.761795768,2.390716999,16.1616267,15.39784614,3.271971537,3.177854026,7.605320186,2.76439954,3.3175554,8.256712809,3.052477111,2.360141137,2.998634491,2.50955202,1.683418677,5.427301681,3.710571976,6.62133873,10.74183284,9.616669956,3.575464924,6.193619372,5.605950936,4.231089555,5.726159336,47.65853572
0.986,174.1004423,N2-Acetylornithine,C7H14N2O3,HMDB0003357,33.52256275,63.28490995,100.4687631,37.48660703,51.34207933,44.86641932,50.63962485,37.28543098,84.97216209,68.7649959,55.03190326,27.46733044,61.56194161,264.4134932,47.30764909,79.06440746,37.83316378,38.49517679,31.87885954,63.39737412,76.72459025,84.1873707,133.4356863,45.87780981,47.18513832,55.8458559,110.1821291,65.8117401,64.38896746,63.74784107,58.16528203,55.0396201,57.46904939,47.15116658,75.79511592,72.23670761,77.45708218,76.20821624,104.9570945,103.2827383,52.36365999,113.7781662,308.3003743,122.5805915,85.62010563,50.30509441,62.32427701,74.82629068,63.86240755
0.879,174.1116757, L-Arginine,C6H14N4O2,HMDB0000517,1730.074769,993.5294457,723.3384894,533.2935585,516.4859287,487.0486142,913.4339133,723.8921447,876.9862808,591.8638839,471.353303,547.1500623,692.9548328,778.2224066,765.3788952,720.2518847,833.6283688,461.2169119,596.1728625,731.1123631,1030.860968,1299.320099,500.5116887,1176.401068,1328.162464,1478.565434,1994.364655,718.3646235,534.6276869,754.8694441,806.3374123,670.5346806,1153.292793,710.9948995,702.1929657,664.1344009,967.5906681,1085.742208,795.0068467,897.1432138,966.7198609,1131.559079,682.0440318,1210.796987,1320.110929,1158.422603,879.1504942,770.8206721,1574.527349
4.334,175.0633285,Indoleacetic acid,C10H9NO2,HMDB0000197,69.64694864,28.93071818,33.21663509,29.96690971,26.7271164,39.56530396,38.12622266,15.32344754,29.07084224,22.95341274,26.20810661,31.26959563,41.87445745,46.37719035,129.2608226,22.92793948,30.9249584,68.56503826,19.72438222,45.16431483,59.92658197,72.94534215,34.50669723,109.2689292,42.1998057,48.91290766,46.50236491,57.86810872,36.11189015,36.47811076,52.62665646,29.78619734,54.88652063,154.0307949,73.70786981,36.98115089,20.58183271,37.52321098,33.04277602,76.4023899,67.46324921,17.23263891,32.79214892,33.24292828,32.56244455,39.0310745,56.54300824,20.87214533,47.64132359
0.943,175.0956913,L-citrulline,C6H13N3O3,HMDB0000904,52.00157121,106.5617803,57.59298657,65.21054255,73.18617709,84.9736806,203.7663364,107.4678914,92.0720051,88.61558009,49.74449512,42.45249264,35.72696334,119.7241498,53.84900648,26.82495867,63.45388241,84.37264186,36.79277616,116.5068341,48.36637237,75.44335455,38.98139317,100.3109476,73.66089424,91.79401053,196.1304394,124.1583432,105.9511288,107.9187227,73.93723496,54.09728603,87.86277507,103.3071344,115.2694639,95.77120654,96.53591579,113.0574381,150.1403952,184.9769615,87.58487827,127.7264512,130.277541,125.8640348,126.3120547,102.5672891,105.9242934,126.3292945,104.9459325
1.263,176.094963,Cotinine,C10H12N2O,HMDB0001046,0.333539542,204.9613688,1.761616816,13.82534619,88.57807656,1.916045614,0.410547664,2.115329103,299.0462133,0.285431309,0.297747349,0.414024655,0.361872015,306.2918897,3.277794259,0.315613361,224.0205798,0.452860889,0.75921775,0.471671953,0.732967854,0.296348999,503.9401086,0.242580468,0.459961735,1.24754637,60.81074025,22.94105769,0.580627689,2.013386982,0.315946193,0.43982532,10.77213189,0.308325953,2.555222735,350.8413446,435.6962847,13.08590989,0.324589401,0.562158133,0.533711809,326.5646855,400.12807,0.327758777,0.342492232,0.385267977,59.09587142,0.238626704,0.259891361
1,177.0789786,5-Hydroxytryptophol,C10H11NO2,HMDB0001855,8.880470422,2.579566284,8.158942046,4.785365401,4.87876822,5.395890503,7.152147843,5.107393835,6.915474333,3.139147434,1.001923594,3.671733711,4.268141976,4.133843908,5.231549414,3.513302181,18.62328412,3.575061601,4.488377494,3.196411654,5.55276215,5.134570151,7.628270054,5.174058054,7.884201215,13.26294389,8.050365404,3.818257141,8.035658308,6.085221513,4.386427063,6.500095001,4.127641899,4.615149331,8.092436752,5.922301362,5.934614722,7.429782634,3.855561525,6.615859345,1.314107632,4.20801382,6.293562102,9.207093808,3.70092687,8.762886699,4.847068719,8.573148626,4.861175128
6.899,178.0993797, 5-Phenylvaleric acid,C11H14O2,HMDB0002043,61.72641759,61.59190483,64.7432627,54.67017115,79.5207206,73.84407773,74.87218522,70.3868477,60.69453174,63.00638423,59.26405141,55.82547998,64.15833694,64.16092917,72.95458304,60.52479486,70.71063216,93.23841921,72.33574603,63.45473509,74.96686575,68.66572601,49.42232672,76.84316051,67.98329951,66.17921484,63.32833631,64.80399216,67.67246649,83.7699795,60.67732781,52.22531941,65.13114264,58.21784315,82.01647594,68.44823223,62.9654961,65.56414478,63.32562769,66.41163039,42.81814071,62.85910557,64.65263023,63.69908775,63.63421897,72.89150667,65.87559432,60.7437528,57.56505857
3.153,178.1106131,Nicotine-1'-N-oxide,"C10H14N2O	",HMDB0001497,8.431845803,1.256679323,12.86799815,18.35878303,1.667420464,14.28027382,15.48461784,2.909808005,12.12528714,6.400031796,24.33743534,10.43478334,6.280336736,7.85007382,1.548766885,3.832894301,7.817477744,11.34218402,9.547476622,3.866511507,11.07923358,6.225273905,13.21009616,3.749548047,8.66989564,11.83988668,7.880991676,3.84819297,10.66121235,9.089062904,4.140814281,3.11851981,7.576238979,4.321371142,6.751345738,6.404573572,5.359303266,6.734741692,4.000756216,5.992971943,4.542998709,1.878772009,6.211853844,3.920746875,4.045979729,4.506581642,2.829136998,5.70869975,3.936036544
11.926,178.1357652,Propofol,C12H18O,HMDB0014956,7.955044235,10.05193479,23.29946519,22.99768896,17.58612282,11.36774932,5.695620427,6.190160444,8.335553548,6.699884671,10.74836092,6.109134679,3.588952152,4.490184601,5.236562583,1.883125791,6.610366225,7.922650852,4.766405408,5.017418507,7.315547108,8.183080968,6.241748887,5.511320516,6.274609242,12.50069209,7.230316775,4.563466631,5.148935471,5.655532357,6.795536621,4.554142652,10.62270273,4.351059129,10.16293551,9.179065773,10.25311872,6.436349401,11.86346374,6.550757626,11.28754835,6.532857348,6.020365912,6.050765555,6.081013263,9.097614476,8.453524686,4.266827286,8.726075694
3.306,179.0582432,Hippuric acid,C9H9NO3,HMDB0000714,97.54445252,30.05265867,179.860655,278.5701701,90.62469928,88.99375527,24.47288631,33.69760825,267.707017,99.81712017,96.29119523,105.224865,152.0122619,118.4535146,30.81178702,77.01080804,100.535143,185.7316875,57.12199043,105.7453771,69.03574509,90.89796957,75.11950726,53.95695431,89.60687076,141.8209012,342.6060479,204.6535658,54.04506239,98.75440315,237.627381,118.5188282,75.06056409,86.96445338,137.563931,30.45035665,72.43119928,89.34183209,73.44705427,74.84725995,13.22572969,82.99735241,433.7561692,78.31968156,16.22325073,30.580935,98.76756088,75.35992794,367.1458516
8.072,180.0422587,Aspirin,C9H8O4,HMDB0001879,0.309222624,0.289438958,0.309526675,0.266422312,0.350405422,0.331259474,0.345017963,0.332574086,0.329022182,0.335118926,0.363025137,0.302872251,0.353720048,0.369743084,0.372353248,0.335569656,0.331762044,0.318611157,2.619268183,3.975127819,1.773895932,6.69072691,0.360907108,31.49000779,0.36788861,0.370492039,0.341314024,0.358781451,0.384242941,0.383116373,0.302143527,0.305918199,0.344609483,0.324173557,0.344918102,0.343909842,0.360337736,0.354669657,0.347923812,0.364367245,0.262130174,0.349021912,0.350584528,0.376383452,0.369276849,0.378202419,0.374259,0.362317775,0.327798791
2.788,180.0647255,Theobromine,C7H8N4O2,HMDB0002825,250.3951509,181.1588675,615.6929696,804.3324236,320.0848436,151.4674004,396.1443459,87.61222292,736.6016591,314.409743,208.4060557,510.2862997,641.4179052,1242.370062,382.5193747,400.9775934,1028.515058,53.32205026,415.1823585,337.0716684,438.8830273,517.4719359,353.4454242,7.990280256,373.0965013,913.9619961,761.2404507,470.2121079,426.248377,360.4007533,780.5506742,825.9732964,1253.387615,620.0282995,1810.608331,671.5208369,798.2676868,938.3617457,293.9366914,540.1827299,101.0478371,499.9658318,1212.609514,1072.573494,298.2288645,214.5206939,1908.920925,809.9205224,182.3881624
7.028,180.0898776,Tyrosinamide,C9H12N2O2,HMDB0013319,2.898579255,2.873133154,2.830770872,3.732600767,2.897148106,3.562731637,16.40696451,3.597159725,3.510972406,3.864251607,3.888824438,3.185424027,37.50198101,140.4131147,50.85409332,114.2597031,2.964580614,429.2586552,3.284549716,4.15920687,3.997916251,4.649219683,4.625148298,46.88526318,2.995432348,3.526109897,183.5331399,2.897393086,3.753466601,3.452810477,2.965718323,3.216069031,3.412012882,2.702395228,124.919067,62.45365383,3.062296836,3.705671607,3.712762035,3.214262992,26.83155761,3.171646903,21.90674303,43.59259847,3.166253109,3.982841697,3.435258849,3.359971109,2.946575993
1.01,181.0738932,L-Tyrosine,C9H11NO3,HMDB0000158,747.5925056,805.603144,750.3887142,1278.051384,885.8338444,860.8536343,1458.394747,754.6613901,919.7498113,535.4994979,591.9822919,703.2028907,1063.703711,676.5645225,611.1491433,789.2636114,1040.523419,499.2447478,592.1077644,502.8271732,528.5877428,822.0569154,363.802678,523.2209225,1430.065443,1019.228108,1536.978453,765.8475209,638.3320834,748.9993951,647.963722,556.188895,804.9439128,628.0615163,680.7852604,739.2164353,523.8270977,698.4329812,874.8610476,674.5868213,1145.241542,898.5150184,809.382628,619.195988,974.3555035,1011.513308,820.1784255,838.7719692,930.9528634
1.395,182.0439901,1-Methyluric acid,C6H6N4O3,HMDB0003099,2.508742471,6.742509698,11.30780335,14.52164254,8.519345226,3.9322668,6.848662573,1.102046759,33.60480613,11.94631628,4.450711568,9.20902646,12.09921932,38.17375868,6.351091151,3.814075514,14.96492546,0.480048894,6.07913817,6.652963755,8.751052224,8.760321772,19.07808861,0.656730725,3.352870575,6.07314964,7.938533911,4.492235186,7.849591318,4.94425113,4.380543477,9.592403423,13.55309799,8.597375871,26.38998176,15.91293619,18.54101342,15.97710457,6.118924539,16.50309252,0.855318853,5.732289333,46.92317372,9.372849116,2.060626764,4.091619373,20.24322272,10.49994923,2.75120268
1.255,182.0790382, L-Iditol,C6H14O6,HMDB0011632,138.5831718,132.3006891,145.5067802,325.7429463,508.6398802,173.2731088,206.7415145,119.8690451,170.1527983,120.0630289,117.4195445,132.9759067,170.9793142,120.9643116,112.8619679,138.7486281,172.9870415,103.6734538,104.8125642,99.35258895,98.18602183,124.313818,79.0037756,92.56471508,233.2357239,159.0275865,273.4103805,147.4429574,121.9880318,134.3636642,132.8307049,111.0457494,137.2867615,128.0480291,141.9481904,151.759185,100.6709809,118.7806498,172.0649956,128.2855773,330.6141998,176.7444495,142.6108991,141.2423247,192.0143973,175.3079951,130.3861527,109.9813073,142.8651586
0.906,183.0895433,Epinephrine ,C9H13NO3,HMDB0000068,48.54487837,43.97566073,50.33275187,168.748856,187.0229577,373.6023309,724.0506749,84.48913553,165.2960217,35.40586315,248.0531566,225.678944,237.2736154,219.2211616,158.9221679,163.2508479,918.8234738,341.8130673,49.54780884,1557.70124,275.6753247,306.843034,242.0924063,140.4873721,178.6361029,253.417975,481.3977095,301.0342204,54.52326572,138.8446509,163.2207857,196.6270284,34.5255058,54.68171064,164.2773278,234.7085713,190.9188864,240.8431442,117.3557701,240.404143,143.4029385,127.9431137,105.9864167,479.4742263,118.0825568,293.6598339,121.5431785,28.58556571,161.6618285
16.321,184.0194153, Polystyrene sulfonate ,C8H8O3S,HMDB0015435,5112.763924,3822.10497,4715.85929,4062.807143,5644.447485,5484.98152,5415.707215,4315.325293,4367.155129,4589.323358,4623.015362,4069.934585,5249.810948,4573.296142,5522.018332,4618.731585,3956.647472,5359.040933,4139.423818,4254.031622,4816.712803,4907.651311,3051.926095,4445.944608,4373.450429,4003.026746,4700.06966,4310.243075,4495.633714,4543.253055,4443.543299,4736.211561,4417.923835,3673.680682,4777.7024,4696.68022,5378.316212,4702.779165,4258.581181,5836.321343,3004.378179,4412.504485,4802.24223,4784.480359,4255.718575,5323.665223,4977.809032,5419.327587,4442.54358
1.002,185.1051934,Ecgonine,C9H15NO3,HMDB0006548,134.6693292,123.5842333,197.185905,107.2028934,56.36128017,145.5851979,262.7661597,131.1762524,188.1743238,49.19555483,120.183346,155.7794994,76.50266,141.1003658,125.4477841,93.06526307,206.2457305,168.4443604,86.10045995,164.8955749,247.4454527,180.0942208,124.8308891,154.6407811,140.9403243,212.6977847,239.8333563,175.7139776,141.6669902,151.1733262,122.3801766,114.5170423,150.0123978,146.7738895,130.3637,175.2856982,107.7284406,186.7732465,124.2545353,101.2042437,66.28895142,148.9515472,158.536022,163.8535337,117.4809827,109.6419464,153.248718,84.41260855,112.1027316
10.276,188.104859,Azelaic acid,C9H16O4,HMDB0000784,64.2912295,133.7216433,65.98408795,21.94438472,63.84233858,59.89518279,128.5476963,74.93549764,60.31395185,127.9323386,117.8549193,41.59679182,100.4499099,65.91815198,59.26723828,72.35148804,42.46900948,113.9053192,116.0723871,58.97783946,70.50795687,33.88197466,218.5963958,113.4094198,77.09367136,65.81248087,85.92161741,53.6032812,52.33851801,136.4133933,126.2155882,44.1308741,54.41216033,98.47094298,65.0873857,46.15618499,107.2573214,56.70685834,59.55029596,51.80399123,30.58988536,97.81478062,145.4338404,126.4358593,74.80498118,59.28329324,56.71193559,117.9535793,73.1512679
0.89,188.1160924,N6-Acetyl-L-lysine ,C8H16N2O3,HMDB0000206,41.47131133,53.12587922,95.91146102,43.77019318,42.90081678,60.20048008,83.30320267,35.34057003,65.36131121,60.04221765,47.53131249,29.35176172,30.25737684,36.26078329,67.86085062,43.0736977,35.86812743,48.04584517,26.94142085,44.95554775,45.12436021,37.97937631,32.22311946,41.98933316,30.4157605,66.72371426,62.65018628,41.12959456,73.31761225,49.25065532,28.91606785,18.39597371,35.70566988,33.35689286,44.44948844,58.18697263,36.79015855,45.27117752,39.98547183,69.45660037,39.96519936,34.0047277,54.24023643,48.81300568,41.72703367,36.17817868,38.54857192,82.89111777,44.43571821
9.258,189.0425931, Kynurenic acid,C10H7NO3,HMDB0000715,18.36210211,17.97839108,16.33311686,19.16811074,19.98201948,20.37924765,21.70465336,19.87512341,16.68663725,20.54041955,20.08757497,17.47333942,18.24351595,21.28365387,24.52729986,19.542856,19.46273093,19.92190625,20.02923298,19.62881925,19.21749324,23.29454878,18.2295466,25.00653453,21.18212895,23.25214753,20.6181361,21.29338166,21.34577972,22.67531589,15.16204051,46.45029199,20.5999457,16.91882747,17.89564965,69.16540798,23.39676166,24.52138073,22.34494652,19.94371309,13.71168586,20.60877791,17.09013187,23.25354472,19.89374285,20.10305643,20.33054276,23.12652118,17.40577194
4.898,189.0789786,Indole-3-propionic acid,C11H11NO2,HMDB0002302,57.52392473,104.688971,28.73953964,49.12092513,132.4686803,115.1528968,0.572764449,47.61595414,92.05921668,39.09808966,151.654513,62.32297526,33.59394061,34.72465776,69.39124605,85.2649122,53.83139343,57.22942203,78.79457049,222.1152929,76.94532753,42.1307464,18.93610173,88.00047987,83.85866905,60.16766103,79.52778719,47.66179219,206.8705441,42.1912526,140.7185609,166.3470132,105.4780606,39.60458401,21.35654692,35.26304002,25.34127756,99.82197407,189.3969093,66.86311281,112.0278281,116.1088097,79.74645946,43.54036432,100.4250593,12.7223557,142.3667832,30.54269432,52.51784036
1.96,191.0582432,5-Hydroxyindoleacetic acid,C10H9NO3,HMDB0000763,93.96587336,91.42310156,276.5273028,242.699593,104.671432,155.9306032,188.0341103,94.80090621,121.0319973,109.1913112,160.2126893,159.3739151,150.9242212,120.7482282,143.3837211,158.5584271,147.2179129,197.6556888,115.9887125,150.7623811,220.3975032,110.6379418,113.2269165,68.3448773,77.4456239,157.7532237,160.6899753,146.300174,113.2378938,117.0239481,69.66916536,76.31229783,144.2341362,89.66777881,142.9108418,101.2716444,102.5042324,116.6202781,138.8828214,187.1702354,191.1127345,105.1215428,132.5732797,146.8065494,131.1049634,110.3461804,131.5023987,134.6236624,112.892256
3.744,192.0422587,Scopoletin,C10H8O4,HMDB0034344,14.52768263,19.73595074,19.65039203,16.41645851,22.3454896,17.97825869,22.47978473,18.0868861,16.3502249,17.1636459,16.90554515,15.01487303,17.50349773,18.06864406,18.40275543,17.75976736,17.71732876,17.34463062,15.92513133,16.33978716,19.42419869,18.43177251,12.58776383,19.65562736,21.73057787,22.95058243,16.67151972,21.20739326,19.75750705,20.21612666,17.56803135,15.57929277,18.42597525,16.28645199,18.05377644,19.54548074,22.30172444,20.0751945,17.25931745,17.81575674,10.28052351,18.16328815,22.8769724,16.34037887,17.89357899,19.35692798,18.71810613,16.43040648,16.91477538
1.006,192.0898776,Hydroxycotinine,C10H12N2O2,HMDB0001390,0.805974201,22.20919288,1.234479409,1.010268115,3.814470622,0.767213872,0.972930396,0.620175077,14.24576915,1.042083086,0.827786194,0.749957178,0.92836482,15.06191655,0.781087091,0.88590255,14.40762351,0.827452013,0.623353244,0.615875575,0.695004477,0.764435708,38.64019553,0.780343752,0.56880366,0.872992625,1.764485703,1.555124886,0.657871931,0.841049008,0.555677027,0.624678019,0.704583031,0.527150206,0.596930769,21.96709437,21.9753731,1.700871048,0.61743214,0.777629707,0.700033737,8.583026023,17.76521956,0.726719443,0.680295489,0.838517749,3.043719226,0.604136304,0.663622728
3.167,194.0803756,Caffeine,C8H10N4O2,HMDB0001847,529.179407,131.2768783,1433.463145,1089.423236,287.8649628,279.158125,818.1183497,95.66619709,848.230623,400.8620773,253.1257579,786.9939691,1604.566672,2535.852618,694.7456055,609.9453327,2013.275486,97.42920206,1369.598619,288.0577049,929.8332811,1368.903058,529.7712914,3.412398064,723.1188373,1762.162582,1614.654823,842.6332672,715.6188031,526.4396931,614.5867614,1903.191034,2651.419954,625.1625559,4889.293764,1100.228489,1357.72035,2345.991086,197.3643801,561.5920103,171.8946018,667.4457317,1057.425343,2502.774766,575.9768993,360.143056,4188.962605,1691.175714,182.8806408
2.812,195.0531578, 4-Hydroxyhippuric acid,C9H9NO4,HMDB0013678,1.960734031,1.929721287,74.73975916,55.63737862,3.405634146,58.19608798,10.4334106,2.027678803,18.40519972,82.08180719,76.91817592,7.555178805,11.5147803,35.93300808,3.630965135,6.034912211,23.75565076,8.407193388,1.336052438,1.837630198,1.987346296,21.76420846,95.13646078,3.196881823,3.500008105,3.497138373,24.70336045,2.256828559,3.554022645,3.285865543,1.863780863,3.240102174,13.46437957,4.073522598,9.20611247,1.30504658,15.7754827,4.378804635,5.396630704,7.691078943,3.240318183,7.797054273,20.66759448,8.170567668,1.80645564,1.27365398,12.7048376,1.803739911,3.434559704
2.627,196.0596401,"1,7-Dimethyluric acid",C7H8N4O3,HMDB0011103,2.520979922,3.609915342,11.14633739,15.48215385,5.578600622,4.208636786,6.668806647,0.951114409,14.1078548,5.186417069,2.659555555,8.154052561,9.429386524,18.97324748,7.298578099,3.579779852,17.42143252,0.660056644,4.099708341,4.189420769,9.977891365,7.138268527,7.382855435,0.146117544,3.584566107,10.2770708,7.424839441,7.298264962,7.135986982,5.233525897,4.617312538,13.96587225,16.88113817,5.704061392,26.14114768,8.141290627,9.384732059,16.06628892,4.043890437,11.60814317,0.830174983,4.615275044,12.38066918,11.54151596,1.929611319,2.975641323,16.79239917,11.32780314,1.865331656
1.002,198.0752902,5-Acetylamino-6-amino-3-methyluracil,C7H10N4O3,HMDB0004400,3.737558904,5.095902728,5.867080771,4.954995578,12.36618287,6.221338087,5.601613922,1.93795936,19.39541146,6.960101035,2.781216653,4.632105834,10.60389284,20.52050589,3.748554323,8.420318442,34.71945506,1.454925834,5.726020535,4.159013751,12.00485292,9.687904786,9.846823082,1.6519282,3.340683284,4.818544175,4.833504594,5.599897586,4.566338897,4.587764212,8.68205484,9.279910127,6.399889816,5.562453304,15.04767062,12.75400371,11.02099981,10.48129645,5.550068168,11.07000715,1.230883667,7.400376363,21.03137378,7.086806359,4.559538839,2.820447253,11.51908739,9.212570197,3.715669284
12.361,198.1619799,5Z-Dodecenoic acid ,C12H22O2,HMDB0000529,89.48328782,114.971381,233.9822684,215.7118001,266.2476467,124.4450955,37.26204139,96.31700672,57.28762195,49.10879213,84.80345298,65.00588192,44.45329179,44.82650669,56.29261269,41.82146922,26.86035914,21.24190829,46.9863293,78.4887716,19.20806857,45.76019115,63.75656897,72.27784025,74.62070667,131.15651,55.79768537,46.77373968,37.49537888,91.72908785,59.9365939,43.86930032,88.09533601,43.94962919,128.5830972,89.04647233,94.64356902,49.66301997,92.58940199,108.1573649,134.1389662,63.46222367,66.38364538,53.30330257,62.0087186,45.65939347,51.1251288,55.57853243,82.20347242
1.263,199.1208434,Ecgonine methyl ester,C10H17NO3,HMDB0006406,38.26837098,38.56167083,113.8926917,122.8749248,43.436529,65.11355898,58.04031736,29.80858254,58.935223,45.67118758,62.49222263,35.11039038,34.02357627,49.40104209,40.72826015,31.0718282,34.3665878,83.69893005,28.93134637,61.47102591,54.94182699,38.34591205,41.57686416,33.3153054,21.29123714,38.26776995,50.21999258,39.01551809,43.06652203,47.31505279,28.79132248,34.34958762,31.76408579,29.45944902,36.53103951,37.21966135,35.31287248,41.87733452,44.40102138,60.28725552,83.08883552,52.72472047,43.94095032,42.82776628,38.00148634,54.3118802,40.7034318,35.26447944,47.74634969
2.94,201.0360679,Tiabendazole,C10H7N3S,HMDB0014868,9458.441294,7991.829061,7943.812434,15739.39947,8166.609765,9787.949922,7795.094482,10528.27007,8859.616805,12246.16149,9306.403694,12753.04916,10625.34785,10309.26686,12006.47893,12653.48879,11447.59669,14587.0705,10954.28557,10784.43138,8395.662769,8365.527228,17723.16922,10301.53843,9492.867178,9110.474994,8232.776086,9749.980763,10267.76969,8499.207217,11251.16846,14780.62174,10867.8318,15240.61908,12653.46219,9543.874979,11798.94845,10165.7791,9934.424533,8582.906852,19718.50715,7727.425736,13983.14604,12911.12226,13452.36274,10044.48949,11868.58075,13083.83691,7592.836415
1.257,201.1113414,"(alpha-keto-dimethyl-delta-N,N-Dimethylguanidynol) valeric acid",C8H15N3O3,HMDB0240212,5.046068409,0.38073009,6.377714986,9.786004626,11.78003468,2.686107354,17.95570969,2.007645909,10.52041434,6.048981565,12.76876742,13.43741572,7.051882619,5.758010907,10.31519289,11.05605329,17.21694954,21.1370183,5.061581012,4.526371916,14.88230858,5.744542333,8.042346012,2.747334826,2.013794048,11.27885292,8.107042825,6.306560325,5.409435971,6.37970461,0.268627716,0.597487265,2.862214287,3.051654997,1.245993367,5.496946984,7.312108993,4.626565762,3.099721725,13.18178835,8.548422727,4.256360509,12.99532403,8.685219617,7.639236811,11.10297557,4.981268546,0.319083293,3.268056174
2.738,202.1317424,Alanylleucine ,C9H18N2O3,HMDB0028691,240.1154497,213.8044115,374.9007566,366.503932,233.8028041,293.0279176,201.4844276,214.5502253,280.9088069,207.7349635,268.4279619,126.1957529,146.991218,230.3215029,167.1172715,199.7176481,245.8486067,218.6776801,186.618639,300.1541612,317.146735,312.8181313,230.7569752,263.7436469,117.8875484,228.8358934,139.8459276,131.5633535,212.7427725,127.5975202,211.7360196,86.65766494,145.1490979,88.21422043,100.5714818,101.7307783,121.4111483,89.38824469,279.7594398,210.6271936,250.8659749,194.6093812,193.4754598,143.3572554,113.5978936,195.7879065,135.9938679,160.7402366,254.4543728
3.953,203.0946287,3-Indolebutyric acid,C12H13NO2,HMDB0002096,2.747078044,0.499379995,5.637851288,10.97260994,3.485524142,4.814660017,3.21018308,3.227635492,3.105745043,0.516323111,0.605109529,0.6452093,0.457855341,0.57613139,1.067373282,0.650982618,2.06741506,1.494050764,0.447545271,1.153001771,0.537102645,0.78462187,12.43727545,0.93040705,2.007535081,3.034603453,3.439380431,2.348783841,5.362729704,2.856841916,3.44157952,6.111725585,2.781224252,1.829980926,2.833277035,4.09321794,3.4172169,3.178487179,8.964425442,6.764530743,8.794931992,5.520202503,2.225704594,2.782286409,3.786397859,0.37691312,3.465625026,5.014595072,2.255186721
0.999,203.115758,L-Acetylcarnitine,C9H17NO4,HMDB0000201,1571.086735,1933.096217,3308.720576,1977.146303,2972.743934,3853.14966,4062.337333,2739.798762,2227.957511,1013.996001,1812.075402,2298.395345,1791.45974,2540.299214,1565.590808,1239.474607,3450.960253,3017.765388,2307.795328,3263.232144,2777.004049,2412.481752,2293.294836,3814.297389,3722.056478,2498.394143,2877.817264,2342.686785,2151.811002,1601.335548,1356.305316,2753.430855,1566.40855,1396.531184,2374.460855,2319.869261,2382.031093,1644.621316,2240.722213,2009.647778,1844.922282,1504.539896,1211.284442,2877.547885,1621.89055,2743.112812,2163.143281,2715.584702,1692.918271
2.88,204.0898776,L-Tryptophan,C11H12N2O2,HMDB0000929,6321.557979,5782.800466,6279.235474,14009.5366,5438.931777,5913.830087,9187.35639,5306.11641,5107.574057,5216.164729,6704.807167,7356.793738,6200.313625,7313.332131,6242.950463,6491.22674,6161.173972,5193.359106,5631.547563,7062.994873,6463.295183,6231.78728,5495.077325,6635.280314,11885.844,7650.272999,11093.60863,6659.889702,5722.943686,7246.722648,8741.165503,6006.468467,7557.427865,5792.589626,6281.301052,7931.335115,4942.157102,5989.825748,7345.983062,7067.974003,14071.68007,8986.590254,5619.247542,7968.90887,8938.036617,10497.13411,7953.345261,5231.146229,7536.201247
3.919,205.0738932,Indolelactic acid,C11H11NO3,HMDB0000671,24.14911372,32.79884662,68.95353446,66.10397627,21.61994418,36.74321654,67.78757475,18.83524871,51.35952501,31.63059422,50.50156061,60.78555847,33.7154322,45.65083327,27.41335564,38.89994614,36.78852483,39.64357608,26.4452392,40.02874166,74.1287173,29.41104705,33.29357426,17.3789285,25.8687466,48.48227433,41.23724852,36.54116797,31.20753397,25.1859574,20.1649511,21.32560729,29.88703276,14.89916741,26.15577875,32.54276497,31.15196308,35.75211407,33.6272711,23.14763736,47.08753467,33.001276,39.00911161,30.00530092,38.59149861,29.46384107,33.66623994,17.34557138,19.85817117
1.96,208.0847923,L-Kynurenine,C10H12N2O3,HMDB0000684,73.16282828,71.5297747,215.3272234,188.9793792,83.20880294,121.2932135,144.4469527,74.82242281,95.00457574,85.05466686,123.3009579,123.4541085,116.1335687,94.50421369,109.245735,123.3800688,115.0612581,153.6530397,90.17977245,117.7902589,170.9599947,83.58352033,83.35189144,50.3630052,58.67537071,121.7271234,123.750187,112.9158528,87.4345422,92.15527036,53.49613264,57.92808072,111.2573009,69.05638114,112.0630495,80.46497303,81.78345068,89.91406458,106.9957362,146.3174968,145.1606128,82.65991981,102.7953475,114.4329174,103.5085864,86.22397609,102.2267828,105.6033785,87.67068951
3.635,210.1368278,"L,L-Cyclo(leucylprolyl) ",C11H18N2O2,HMDB0034276,30.02025054,20.28549789,37.97264149,59.93601444,17.21134114,13.26698058,20.51885785,8.104231651,57.96826145,34.4590168,10.26853669,17.97329514,44.47146329,16.50462577,10.96204179,21.16639999,60.85404957,5.476603256,45.76072089,23.78128378,15.16004966,22.93696276,42.29107427,4.05719429,17.6949255,25.43149381,19.1098455,20.42912846,42.9962047,8.812845489,19.05607702,36.75114635,26.14560954,22.40724875,46.21220227,37.65042358,34.82626791,51.1545186,3.217661897,40.02640877,5.410468591,10.37185768,39.25616165,41.87550388,9.435123713,5.564815907,121.6024331,16.55534259,5.222429203
6.323,210.1619799,Allyl cyclohexanebutyrate,C13H22O2,HMDB0038291,1643.797793,1716.488621,1809.575136,1551.224179,2240.068826,2107.984458,2210.493623,1855.736738,1479.570691,1794.976906,2062.186192,1644.589157,1781.906113,1710.32296,2153.758002,1762.890616,1769.178666,1683.770828,2126.845997,2068.982904,2241.383756,1971.696586,1733.772801,2430.193326,2003.263242,1930.168272,1573.603065,1917.678839,1975.748799,2053.276434,1543.923594,1451.898821,1842.576629,1606.629069,1690.5617,1594.813143,1774.882617,1733.288099,1645.578394,1693.84052,873.1898676,1701.443763,1699.968367,1652.404157,1760.006705,1876.872698,1468.439543,1605.101473,1496.127784
4.832,211.0844579,3-Methoxytyrosine,C10H13NO4,HMDB0001434,0.224325686,0.146369316,0.164872937,0.134358386,0.172217989,0.171037074,0.163179383,0.159340239,0.213475405,0.208077287,0.191939349,0.23920102,0.165457948,0.20809944,0.222693247,0.192688071,0.235415278,0.179952447,0.158959664,0.170206046,0.193781366,0.177562301,0.127307186,0.185730066,0.208737526,0.17956115,0.214682387,0.197069764,0.230482606,0.216396735,0.162912041,0.202354528,0.215044215,0.196826266,0.20402469,0.182149588,0.194601765,0.21275148,0.211786692,0.19249107,0.21280618,0.182058475,0.186005793,0.204089116,0.21670608,0.224822558,0.22465583,0.190018889,0.17813826
1.262,212.1160924,Butabarbital,C10H16N2O3,HMDB0014382,32.65066023,7.708684162,6.579035693,12.30180746,4.827533759,11.37598629,13.69786713,15.43080589,39.77613257,7.082120472,2.299902666,2.571265979,4.37650486,3.551090585,0.718627255,13.52576752,7.364561078,1.348728076,11.48178613,5.415535867,8.074161564,14.15968075,2.907341008,11.35260722,27.67442611,76.25886449,61.80621346,14.08342072,4.451983992,43.7748981,7.367542551,25.24272999,25.24354273,9.864599809,4.998849603,6.9819695,1.692455164,6.467751417,3.657115806,13.33974697,67.12580152,68.82998552,5.404199795,19.4040761,19.06435218,54.37358568,8.546300755,12.59311461,33.87605187
3.039,213.1477269,Guanadrel,C10H19N3O2,HMDB0014371,1.710371416,15.34388056,17.1683064,2.878773038,6.676015192,32.58833111,22.40440708,5.983121201,6.416969882,7.98003226,17.80981154,16.67172329,5.720379054,5.757468524,54.21743305,5.170397803,17.44618316,4.46272912,33.29495886,84.95889819,29.24154665,14.59668871,24.36776678,43.26014436,32.34850456,11.93972926,9.947702207,40.9272154,30.03064887,44.85195872,24.0514979,40.36086877,45.72269399,37.57624694,11.21688184,1.989568489,5.261943739,6.773677993,12.12533406,1.058613591,6.47750857,25.08588306,62.73687179,15.35893973,20.56643963,75.45794694,1.773480525,3.52789589,12.31259155
2.852,216.056863,Bisnorbiotin ,C8H12N2O3S,HMDB0004821,2.200948474,2.204193033,1.327765641,5.358888047,1.750801972,1.646968258,3.069095816,1.888468379,1.306230665,1.963719878,2.567980257,1.734411031,2.069382234,2.230550577,1.537000362,2.034185738,2.193686811,1.633169189,1.798706192,1.694928596,2.338156374,1.515878383,1.440667085,2.072134398,3.513453749,2.679581745,4.152656902,2.254118383,2.019006826,3.03341407,2.467343377,2.450112599,3.110151492,2.239514574,2.081545609,2.804223325,1.768591492,1.845458759,2.201962809,2.39148573,3.145128158,2.885515191,1.755162354,2.52220579,3.820757276,2.89696932,2.354117389,1.527278278,2.378877344
1,216.1222404,N-a-Acetyl-L-arginine,C8H16N4O3,HMDB0004620,9.94555591,18.06577946,6.061586197,18.69538356,11.58825878,13.83413267,41.20274914,9.261772812,7.028571585,1.272156188,3.162513086,2.582760962,1.506046629,2.407622539,1.952250374,2.672085881,12.10626773,2.705786438,1.043196349,4.271142464,2.232831577,4.648741782,2.425771351,5.565627791,7.561434023,12.68643413,13.12473608,6.508286562,2.727270889,6.276231771,2.685000025,4.265863644,3.406223392,5.937144939,4.526294121,5.86014526,6.804453383,8.703213956,4.779603089,5.361793397,6.34669447,7.731371863,8.327068373,5.911814948,9.016479092,6.201485354,5.405785091,4.310359701,4.442968871
1.552,217.1314081,Propionylcarnitine,C10H19NO4,HMDB0000824,237.1762647,156.3505671,393.1972548,669.3977834,183.9375115,227.3002577,403.4976245,216.083313,264.6966951,112.4881445,228.1729108,274.4360081,173.4695027,248.1678273,233.8827319,129.0238725,307.6624189,251.7435235,192.3019435,261.9100437,464.6942196,343.9840723,295.438022,263.017133,178.7789732,308.2566308,445.0254478,308.7741567,220.4984802,222.1986018,183.8934287,182.2925326,305.5369399,291.3032118,240.6850043,302.2205165,178.4454889,343.4375349,140.2481242,154.3404062,354.8018458,254.0998701,254.4021068,297.9206545,162.8371351,183.8174691,248.1672354,105.5627648,168.5524183
16.441,218.0248946, (5-ethyl-2-hydroxyphenyl)oxidanesulfonic acid,C8H10O5S,HMDB0124986,33965.75975,33257.16548,33856.67789,8846.149511,22931.28343,42983.13935,28601.52688,43347.81287,26443.1838,39642.85245,29462.7985,25547.05859,26910.0576,33501.4757,31278.47397,33225.13244,39009.08476,24079.88019,28918.45023,27240.31631,26273.18181,29381.32572,20432.31319,35504.11448,28388.229,29033.76641,26109.6759,27556.41168,32728.64463,30585.00757,27000.63108,16754.35454,22597.95529,29383.88929,28181.82084,29638.34423,27443.62301,3377.645846,31331.23929,28049.85939,17929.61615,28811.72498,24270.7425,26804.74128,29260.63366,29650.23758,30144.51612,28210.21598,23544.17336
2.301,219.1106727,Pantothenic acid,C9H17NO5,HMDB0000210,23.26651379,26.87226015,43.69726075,68.26538424,28.79917847,66.07725777,38.134552,31.02241346,32.24158549,35.19884875,36.52262574,28.87563726,76.11159127,19.94065617,26.53438265,28.51985248,23.74962849,66.81876692,23.57244258,19.44059397,38.71035701,21.08492709,52.72500562,21.37659875,10.59334796,15.08173495,60.85716932,26.60356512,29.75826709,41.17191796,20.26161694,29.85489648,25.76227308,12.02541751,14.32029561,24.90837249,16.50836649,21.65799083,28.52565037,23.45650723,42.40034331,27.85413943,20.10544979,25.13209991,22.80612483,31.56951655,21.62043526,16.13348595,16.20625385
1.294,220.0847923,5-Hydroxy-L-tryptophan,C11H12N2O3,HMDB0000472,14.25476429,4.045244314,2.329259113,2.670660562,1.358970387,1.478477951,2.160494152,1.228104719,7.516100363,1.989685033,2.199596435,2.02365909,1.999216049,1.717522127,1.080092623,1.718576719,1.947084546,2.664308866,1.687462226,1.08187028,2.020680513,2.802876538,1.037406376,0.897863773,1.423685117,3.424337886,12.78360403,3.106471372,2.607146746,3.699984625,2.546531371,1.739604499,3.128250725,2.037823797,3.026061244,6.100486346,0.871352454,0.50485343,3.454555625,1.678134563,6.895806168,4.860932594,2.412135279,1.462953049,1.25068053,1.589462026,1.15643764,1.678465748,6.481255649
2.881,220.0847923,5-Hydroxy-L-tryptophan,C11H12N2O3,HMDB0000472,35.64299883,30.86516817,31.15242229,72.85777959,22.38315312,34.1561845,42.71604936,28.5188455,30.96646584,24.35087901,34.16113452,34.53750315,31.49020336,34.335639,27.30972006,28.07524747,23.72435847,23.91812704,25.3396915,26.6774966,26.20533719,25.11371543,27.90962377,32.2171341,47.40047013,33.47011144,42.12210728,37.11408159,32.73508477,31.6673353,44.07100083,34.09787765,33.5507342,27.23097706,27.28892663,28.38741296,21.11707498,26.03703587,29.71049788,28.85085991,57.61749773,37.81379457,25.71700908,32.17265956,36.19726974,39.4939722,33.56632914,21.11759507,40.74063588
4.105,228.1361591,Traumatic acid,C12H20O4,HMDB0000933,1.50994767,1.925816282,0.265746802,1.684109949,2.161826936,2.094167905,2.241434007,2.123946755,1.206941912,1.623572936,1.90391725,1.53056111,2.049224202,1.977324103,2.127656382,1.712548078,1.719895651,1.446875206,1.779499591,1.840545411,1.893876564,2.119931946,109.1834812,2.380589517,2.039537241,1.592135938,1.34657834,1.677742243,1.514848606,1.745420682,1.590258141,1.097458081,1.687116436,1.350725616,1.605015541,1.476445018,1.93016633,1.659343788,1.820771399,1.971437963,0.407570429,1.816843649,1.380307751,1.401864601,1.666746221,1.277568548,1.575879228,1.892242698,1.301079568
1.003,228.1473925,Leucylproline,C11H20N2O3,HMDB0011175,152.9961592,252.4833201,289.8974688,175.3667254,216.4874007,438.1579712,369.7636286,189.2441306,314.2493567,93.77930697,183.027843,201.7220764,151.2264016,216.3768629,250.2584788,164.8149014,208.2718387,343.8890087,131.0073909,380.584917,256.8564298,172.216021,116.3771385,172.0323298,154.6058607,270.6738585,296.7495205,241.7740775,273.8737605,295.1853545,143.4258754,170.6832573,126.2269742,194.5716673,250.8219084,274.2105025,187.0586254,194.4791018,247.5564541,332.7965812,223.2077291,243.7669206,308.5410496,230.9723166,250.6082952,328.8651693,260.9572008,308.1670562,248.4140419
2.81,231.1470582,Butyrylcarnitine,C11H21NO4,HMDB0002013,160.6958857,42.84390767,81.69184498,93.71819005,59.29607111,74.60821539,176.6738428,52.13795685,64.7181427,51.32828231,55.65966491,68.87542649,44.30493637,61.46901386,64.7788596,67.34531403,263.6054018,35.21789307,64.90494529,922.881628,179.382555,110.3146286,43.42843819,204.2730721,50.35494223,34.58917891,66.88581811,338.0094342,33.04444893,51.31428451,116.9045674,68.10919852,63.51432957,43.78935223,24.31808095,86.00838159,52.9825261,122.6250387,35.66252037,80.46022077,132.2195208,69.23632741,26.81992476,79.26976938,128.5706069,103.498778,56.84249697,25.96348933,38.26156493
16.509,236.094963,Carbamazepine ,C15H12N2O,HMDB0014704,159.704765,133.4094272,190.1223717,124.5707661,164.8331021,152.4191544,146.4293893,162.5861496,138.1888321,142.2350197,122.2247492,134.3622416,157.6860347,132.8842449,204.3050974,139.1338128,161.9368271,112.6219524,124.4927283,125.9108354,169.0217303,131.2795956,98.43926134,157.9435316,150.211469,156.8372281,144.4590949,86.50048723,165.9320457,131.6679247,133.0120427,106.8409563,135.0816629,169.4750991,178.7272498,140.3367708,169.9773957,138.5644974,131.6332308,162.8128148,110.9624839,156.0782625,161.2890301,147.8143641,157.2929092,194.5399667,166.6527605,149.2032939,81.87301178
2.57,236.1160924,Hexobarbital ,C12H16N2O3,HMDB0015444,25.30888344,0.955195631,1.020583548,1.521988902,0.21338001,0.720738817,1.36744029,0.14897506,1.20084394,0.746003738,1.696007144,2.033758761,1.737685041,0.368816992,0.242085214,4.56558094,1.677267459,0.5393546,0.794745201,0.624182089,1.45705246,2.415351161,0.591860749,0.676669719,0.536875279,17.6388247,106.6638838,0.54166103,0.384092951,0.818760857,0.445602755,0.694809886,0.89400125,0.430533929,3.198681765,0.747387664,0.560770354,4.181640935,1.01284152,0.51124675,1.352949892,1.066098945,0.697133561,0.409746987,3.573684897,1.263158212,0.734584987,0.494663953,46.20190377
5.802,240.0997736,"3-(3,4,5-trimethoxyphenyl)propanoic acid",C12H16O5,HMDB0030254,129.4187424,51.24982612,54.2022941,389.8614255,11.30951838,75.60197185,69.14783868,246.6898383,47.65290899,55.89821195,26.5752366,8.394312226,57.16613947,92.87390692,24.05153555,75.57949877,30.91027527,153.5731689,41.80404672,39.7785253,20.29432296,69.5600355,14.82853275,102.280582,22.0000671,42.29055183,25.41750955,321.6112666,25.96883614,96.98094199,5.404599664,14.12813301,17.33220805,9.713989266,52.48748918,62.7598852,19.49021785,34.24490205,52.79961391,20.32897312,62.65040785,61.33788271,111.2391562,34.01411222,120.0962722,1051.691783,120.4815142,24.31951912,153.0476138
3.151,241.1174894,Tetrahydrobiopterin,C9H15N5O3,HMDB0000027,0.124731255,0.114735459,0.146135868,0.131088079,0.123043734,0.116860519,0.135414165,0.101831579,0.160834686,0.124402205,0.124702001,0.116847188,0.204486717,0.207493822,0.145995533,0.1257432,0.214850191,0.105234835,0.177897691,0.117093529,0.131248887,0.13697626,0.104797681,0.109619299,0.142320286,0.20857381,0.17933894,0.133697097,0.144186033,0.119580962,0.121550592,0.164698495,0.239052476,0.118968448,0.250266717,0.148223661,0.156386701,0.236312339,0.115644676,0.11890837,0.093724704,0.145658525,0.150388615,0.199299356,0.145691769,0.155935474,0.362560475,0.173981321,0.12229888
4.317,243.0507888,1-alkyl-2-acylglycerophosphoethanolamine ,C6H14NO7P,HMDB0062185,20.64892856,20.86550554,23.88031915,56.10539259,19.45529597,24.02093696,18.00859408,25.9584579,20.35037442,28.32267004,20.29636507,25.56960778,21.90295205,20.88423595,24.64284882,28.78092277,26.84732948,27.41449461,23.90065661,22.92391243,21.8885334,18.03583768,39.88699059,23.63209716,18.2358604,20.38230043,15.51427631,21.41903552,24.96452165,20.23176609,23.84929973,36.59631468,24.35789245,36.84658238,33.40046795,21.63542392,25.50682909,22.18541451,21.76079931,19.38566715,54.60134624,18.91867676,46.6530949,30.17264041,25.1186311,20.48059603,27.81857062,25.83850378,28.21272351
16.321,243.0855205,Cytidine ,C9H13N3O5,HMDB0000089,3456.90585,3093.822167,3557.365385,3042.612273,4117.237102,4173.859357,3964.025773,3254.954502,3099.751753,3426.082869,3367.108103,3192.354633,3905.070117,4011.685457,4634.218101,3505.646529,3291.565896,3659.309213,3400.475329,3365.743975,3596.24538,3065.367108,2083.219438,3279.074371,3478.967184,3308.802265,3578.16186,3616.471515,3976.633863,3590.276602,3317.609368,3238.278192,3324.024497,3119.817268,4030.050648,3364.386029,4221.31427,3194.814097,3049.333768,4309.577446,2824.796416,3473.405107,3572.526847,3731.928205,3607.638421,3818.505741,3470.780495,4027.463027,3440.532073
5.552,243.1834437,N-Undecanoylglycine,C13H25NO3,HMDB0013286,668.3364362,691.2342933,766.301528,582.1362349,957.6556391,949.4291453,938.2512784,713.6051431,654.5689984,702.4369573,1217.574642,744.9680091,690.7730457,706.3343916,969.2505216,640.6222742,751.8213017,859.2640303,890.1103115,953.5689379,926.1453324,809.6782148,1045.913934,1230.363873,1286.615747,838.120405,638.6482185,1105.325314,1004.685427,1374.684312,635.3893613,705.0242345,857.8628666,955.9428198,704.9850174,590.287008,680.9485195,725.7484577,808.6313039,625.6687316,381.082326,777.3063241,1137.306097,684.5099482,1046.755789,1060.173956,583.3047418,657.1299895,605.224347
16.311,244.0695361,Uridine,C9H12N2O6,HMDB0000296,488.8995765,487.3570536,436.7955799,388.0848825,506.3652263,412.0462509,548.2646233,634.1260136,458.9382844,488.8367784,530.8518538,431.9329708,471.0672543,532.7445196,537.5822382,553.2138708,461.5681732,435.7625842,503.984963,561.7433722,527.281494,563.3651576,451.4009544,641.6912007,603.4709044,458.945443,378.2892704,525.0685407,504.1507073,528.7809929,465.7042036,392.3654783,365.369599,501.8326529,434.1992907,560.9475851,466.6033541,483.4313737,538.5147634,536.5985474,268.0701029,501.1946643,433.3149287,426.7345061,476.8769682,551.8680478,467.1483818,421.4576472,533.482293
3.435,244.1786926,Leucylleucine,C12H24N2O3,HMDB0028933,637.5473444,125.4025009,221.5388689,816.2502251,231.618786,819.2657438,223.6295743,377.0953331,357.7560567,17.59798767,23.8993805,48.96650479,33.17714863,17.67257338,26.84806515,22.85581579,14.53742376,15.89257149,37.10207993,31.69551518,99.45051741,70.67100966,29.30137537,79.8012888,322.9789869,384.2705726,509.2859417,543.9588503,416.4865864,561.7941818,500.8875802,400.5066089,601.7603628,293.7694833,409.6984206,290.7501924,434.1116924,426.6125968,478.6537666,622.5703827,857.0845302,685.8670557,383.7939863,636.3712258,633.140075,359.8557711,276.3130259,389.4988114,683.9179807
2.592,245.1375561,Leucyl-Asparagine,C10H19N3O4,HMDB0028924,61.53896163,1.601943093,1.22680305,0.574065185,0.204939626,0.52231548,0.396802859,0.244017786,18.61771968,0.714965962,0.612664666,0.944393324,2.094481207,0.460953927,1.287083074,2.091760399,0.809193082,0.184717192,0.800587132,0.867684463,100.0343267,80.30297242,0.838231622,47.42606724,4.013331097,50.75968571,54.20957411,1.885402929,1.144973286,4.524839585,2.280046653,1.120436896,59.30708495,5.61631203,0.856591507,1.929181415,1.497790445,1.030562938,1.187630932,1.379330533,36.02791115,31.20779341,2.17018318,11.83018492,13.15313408,43.50847973,3.007727787,12.19931537,63.53002097
3.288,245.1627082, 2-Methylbutyroylcarnitine,C12H23NO4,HMDB0000378,114.244508,116.2256433,225.9406733,198.3499668,89.09388196,118.6926317,255.5118075,90.43615848,111.3938654,85.83640842,87.43714996,132.8293303,100.4127825,80.89858558,83.93227832,67.33706542,216.4856945,120.0678176,71.5706151,172.4887244,132.4546148,112.8060595,122.3748388,124.2981732,69.07371443,297.2648879,254.4507091,132.960698,96.31848485,96.98941824,57.79266318,73.4973396,88.09677535,61.79848295,135.8332175,115.5999602,79.57225649,120.3232126,59.63660782,72.6446953,117.8282717,115.7248368,98.54693869,108.6716151,92.57838008,110.1366232,96.05697856,70.93423805,57.39110609
1.878,246.1215717,gamma-Glutamylvaline,C10H18N2O5,HMDB0011172,135.4122406,142.4812518,121.6706409,400.3678555,190.2768936,218.9350578,232.3457581,192.7641231,181.5148131,83.13742252,107.4590285,122.2977441,89.55086288,163.5552641,168.1514516,108.6235867,174.2242327,77.87991591,90.42133968,116.2959306,101.0665941,113.0954204,94.62982054,97.27812908,138.0660378,342.985676,221.1586155,161.2641753,150.5682858,131.9025934,113.3990997,98.93044277,129.646574,96.77247808,134.023474,123.3005563,151.7851984,166.1317947,95.63722859,89.16088824,192.7689442,175.8171038,82.35902284,149.6842498,148.823457,246.4516306,185.5798647,102.8942049,107.5221902
3.099,246.1368278,lenticin,C14H18N2O2,HMDB0061115,804.7477416,832.0805822,1135.64851,434.214386,1251.484942,469.1185198,229.6905242,682.234914,264.0487147,431.3549694,507.513851,770.6910273,503.2240339,175.627725,198.5273128,1169.339696,877.0710607,705.9582514,545.527352,794.7828489,407.6680652,470.2927289,1414.508252,291.3679038,598.8036291,324.0568454,923.1538922,364.7445658,1762.886525,557.5849784,380.2791464,444.8735828,586.8708961,702.8796391,615.0824701,456.3027829,689.1548507,635.8672777,632.6721583,812.9238926,592.7330523,1601.705821,1504.318736,933.2422062,691.2947722,440.0492984,347.9506596,120.1224497,556.2869515
6.323,249.172879,N-Desmethyltramadol,C15H23NO2,HMDB0061007,57.63258194,56.59739207,65.80159103,73.63406875,76.73717878,67.79154699,77.42122476,67.1381049,51.39486609,59.91810765,62.4293549,61.16701639,62.80810211,73.18617377,80.89176502,71.25312802,60.06433623,62.8285372,77.12851419,78.18881289,78.01215418,80.46578383,81.08446164,82.32812533,78.9568951,77.61371148,50.85314666,72.72499843,71.90842525,68.21398207,54.58571209,57.7312894,69.65245791,58.86946604,61.27833682,63.07520341,62.32525804,63.66398823,63.63484803,55.19451432,34.84953589,58.69505024,60.5360554,59.31956966,68.70320877,69.75234233,50.67793529,61.45526682,49.69459289
6.785,250.0623423,gamma-Glutamylcysteine,C8H14N2O5S,HMDB0001049,0.370289958,1.801782458,0.380266175,0.765237624,0.264445683,4.51620423,0.493860391,0.497349674,1.985186086,0.525814783,0.390068609,0.445311736,0.416422515,0.327905521,0.445986548,0.7696458,0.368575961,115.5138197,0.319135904,0.415391078,0.497039652,0.903209662,0.91927495,0.592064157,0.355518483,0.371630129,0.471878953,0.539560375,0.330933087,0.252189565,0.557809681,0.290872139,0.591126595,0.405343524,0.504205211,0.53740131,0.319892341,0.493583175,0.688649979,0.26460839,0.812311117,0.263432642,0.273508476,0.373389732,0.580168143,0.626100174,0.309535244,0.331868979,0.444152263
7.052,250.1205091,Ubiquinone-1,C14H18O4,HMDB0002012,48.783408,34.48759371,63.60237336,91.69841641,44.34732972,78.61717575,92.28401902,38.39466397,26.13343715,86.36728512,55.36548694,29.27330098,35.25201427,50.08708886,63.57789502,34.45091768,32.21108655,118.464152,43.42745678,67.96382678,89.81261596,51.28070849,75.19722423,57.87395382,54.13136633,49.53563862,57.4997785,120.0450399,58.32043099,44.89703908,42.64392509,31.75968277,93.1651694,40.66100791,66.22205748,33.43838992,18.20720886,37.47407877,64.24815485,86.20747714,30.5621806,22.38456563,18.93852675,91.05557019,47.06526391,87.65880623,61.17473655,33.12178925,65.25535701
8.829,252.1725446,3-Methyl-5-propyl-2-furanheptanoic acid,C15H24O3,HMDB0112094,304.7920975,268.7790048,307.6883211,243.2154227,411.6459438,321.8186232,327.1154721,366.6254984,296.7817262,303.6809054,369.3537032,287.9857283,381.4833462,383.2985747,348.8306446,370.3048196,303.990967,383.1353066,397.6231445,299.7082779,333.4027942,321.3369675,283.7877119,393.5168077,327.7009668,403.4141018,95.73457838,394.2310197,410.9827828,368.8851867,289.1111236,293.7037013,369.6938911,348.4011553,312.1812265,354.24565,405.9240249,333.2371314,381.3580606,345.8021886,207.627872,311.8942133,322.7060369,333.3568827,391.8780359,432.0124899,383.4218699,399.6059596,360.1369982
10.752,254.2245802,Palmitoleic acid,C16H30O2,HMDB0003229,7.115021204,45.23118197,22.73889275,16.29546991,33.69962568,30.73734649,10.10790832,22.37890454,11.93883922,9.418067315,9.317908362,8.737743945,5.469872106,8.193874769,7.829636421,7.395717402,10.09838926,21.88737652,14.30511906,15.17738274,8.42105975,10.27497898,3.702984082,9.555082566,7.084471049,9.217268984,7.291986304,9.476200058,9.137335765,9.410448273,9.573774894,11.45563262,13.77460216,9.479738053,13.92733882,5.692009869,7.579615043,7.388600668,8.068239545,15.20659635,12.62232016,6.46195379,7.397656458,11.02338098,9.945567789,11.88100568,7.020478758,8.616168648,5.28699235
0.948,257.1028244,Glycerophosphocholine,C8H20NO6P,HMDB0000086,24.50322056,63.04493733,58.25769124,75.50118003,39.77791071,60.15810288,31.93378945,97.95708112,57.96863311,55.46090094,54.59894793,33.33853144,45.95082092,64.30583519,17.20394311,44.05622353,59.05552623,51.12786889,93.49296416,72.21236834,62.12404236,58.41336592,77.76199961,18.11528572,13.60798352,21.30120565,28.16793668,28.84490704,95.28984229,23.51832864,60.88408541,27.88767232,44.91375514,19.91698199,20.11259774,29.86203265,79.27620743,55.30886285,29.14111643,24.83246681,62.72993606,90.0282343,40.5014032,33.06438693,21.83680751,16.14365034,33.31455856,22.57013771,15.27495231
3.375,257.1627082,2-Hexenoylcarnitine,C13H23NO4,HMDB0013161,0.95456607,0.13704476,2.421877469,3.077532461,1.403649141,2.182283714,6.708249856,1.763216731,0.456631802,0.414054522,3.316051712,1.469730723,1.950052016,1.932189865,1.22812906,1.063326037,3.800901085,0.992000444,1.698153843,2.249067505,1.405674012,2.989864026,3.412384962,2.748512998,1.014382889,1.404136123,1.527034754,1.812724722,0.148778751,3.013175976,0.665396118,0.380929768,0.141827834,0.141772023,1.786085214,3.2259863,0.402903158,0.826661849,0.140598214,1.070271642,0.128634072,0.637349624,0.47030257,0.766800711,1.607053375,0.586569807,1.515138931,1.673181699,0.742870385
3.895,259.1783583,Hexanoylcarnitine,C13H25NO4,HMDB0000756,22.22651488,30.2301002,80.09827543,39.70133801,49.30480021,46.75603037,86.32265284,77.08542933,49.94564199,43.24670255,32.74555268,33.05424051,22.3940882,44.49262342,21.16069765,16.43367455,46.9710109,72.06729538,36.32621281,123.8185981,31.16898249,29.81278693,41.02042793,71.27488963,11.64168116,47.08400198,37.92009564,43.06720656,22.37236144,33.99172137,18.25520162,31.70004968,49.69394842,24.52633224,29.35673768,22.37654079,9.877644432,15.08655637,9.683682525,21.14547492,21.8998553,13.54110254,11.52284148,47.31773206,15.12736503,54.59046718,25.68869924,36.87875102,22.74013066
3.026,260.1372218,gamma-Glutamylleucine,C11H20N2O5,HMDB0011171,151.1065039,180.5590296,143.0894779,458.0267342,234.6486428,261.6764187,277.3242113,196.586796,260.5545939,89.45980663,120.3451208,152.9355854,103.8625436,178.9923541,177.3484072,134.3036137,164.827885,105.22451,106.7804579,149.8272325,116.4145666,141.2270508,110.473833,108.3852683,188.5361664,516.3065651,307.6289792,166.9597265,157.5092628,186.910173,159.8714647,117.0350816,152.6100075,117.939441,148.0998532,191.503856,157.6031636,184.1115988,123.5625932,108.8930276,235.5451054,244.1713263,98.64871642,177.6927118,255.4867939,312.4710523,178.1414451,120.1335281,142.3067642
0.973,260.1736073,Carisoprodol,C12H24N2O4,HMDB0014539,65.05280388,3.806779962,1.01452285,3.848138057,4.405070637,3.193337688,6.571947857,18.5844351,2.078211055,111.7251854,43.51610327,5.915580337,30.13099126,33.876054,18.02560595,55.44009834,2.437904096,78.68275662,59.99400314,18.95020069,0.895888863,30.02268088,4.599866372,13.98378154,7.002820671,4.659173879,20.55215141,98.71897205,15.28712546,1.397586562,49.39464196,8.772742045,92.0409897,38.76629383,15.97138984,18.14758835,4.554796019,10.30642572,3.212374484,108.351195,7.007535988,14.66108937,36.88826836,35.08918939,5.169551573,95.83181566,10.86251054,21.55093928,44.2394628
16.259,261.0556563,Tolfenamic acid,C14H12ClNO2,HMDB0042043,270.7581817,214.8081983,446.8799569,277.4520629,604.2366251,964.6170152,213.4028907,3955.916679,172.0466821,4462.517052,514.9132103,662.4103407,4650.992504,1436.223636,738.1593959,4016.044448,166.7225872,267.0455349,176.3049881,4232.242138,496.2835733,338.8503233,114.0608538,620.3076085,398.7004345,435.440445,793.1153887,3623.804396,442.87365,352.4264538,208.1044452,423.1740793,181.2129278,3933.021517,3555.617879,143.1532749,919.9950399,139.7124246,138.1443271,414.1047915,2130.219634,1695.716698,3432.087966,692.5726895,3322.406305,199.1342012,532.5353561,1651.943987,539.0826017
1.237,261.1212373,Succinylcarnitine,C11H19NO6,HMDB0061717,6.373002346,9.699748234,8.788933502,19.63407877,5.767056456,12.68222619,21.70397197,4.468911821,10.0484068,5.224417018,6.722253169,6.179744476,6.962311762,3.898416445,5.913622358,4.673884504,7.723067275,8.597092695,3.573779396,4.895631213,7.233817481,4.97002266,3.777179187,3.336237886,6.952987541,9.15670358,10.18977814,4.968851441,7.598594735,5.964220273,3.869494321,4.803445723,3.464767219,5.349787464,5.89327558,8.295085847,4.918890402,7.281910561,7.856952367,7.216838325,10.72290488,10.72773671,6.005091863,5.066279281,6.62417781,8.406402421,5.645773416,4.85842711,6.660266334
1.569,261.1576228,3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate,C12H23NO5,HMDB0061189,9.303433788,8.549547076,16.08322834,27.31801601,6.389328688,7.557509106,9.35787234,4.578410456,6.843796913,5.705081814,7.832392154,8.85123463,5.013882204,8.191778871,5.239796766,4.991692866,14.15928224,11.07180849,6.691681327,6.481016411,10.69076956,8.220213411,12.88773352,7.922490312,4.757750373,7.549667952,8.11505589,7.760534459,9.7141531,6.07424647,9.009960541,5.742114239,8.624935639,5.268272128,7.070945862,9.177615868,5.904629782,4.953989191,7.157166327,4.579477211,14.84460045,5.248997915,6.0295996,7.428443569,7.089135059,11.60140894,12.08307484,5.582351846,6.742957386
5.545,263.1673997,Nortriptyline,C19H21N,HMDB0014680,12.5432407,13.31792754,15.72451032,14.64440257,18.70522409,21.05097924,21.94446364,14.79710591,12.452389,15.21252019,27.95046943,16.34374622,14.61641232,14.32028998,21.18855149,13.71755213,16.2322728,175.1850198,19.43399004,19.18877427,19.47870445,18.23079104,23.82996272,27.27816412,29.08021107,16.22413005,14.54100674,25.64878566,22.37256875,28.18453807,13.65537426,15.57656889,18.89894204,21.24296549,14.86109783,12.08978938,14.647446,15.20134296,17.0301438,13.27728408,8.462234342,15.70271822,25.78092829,15.34111245,23.07397544,23.72405632,12.86722382,15.1402434,13.61372699
3.299,264.111007,Phenylacetylglutamine ,C13H16N2O4,HMDB0006344,386.1132529,18.45998198,1248.704622,837.8714004,55.37995253,1026.376335,465.814451,18.41427444,840.9391675,385.7769881,358.7599603,396.5307007,430.7750538,482.3338891,70.12104213,101.5043818,598.5627134,1137.742322,528.9789689,170.4993097,472.4366285,392.2967864,652.6829132,445.41488,275.8624864,293.4195044,549.5586704,783.3045008,676.4637647,537.3273364,443.8617179,352.3738574,172.248557,224.8368726,516.1236862,286.9877962,93.263229,155.1294633,177.1616166,291.396915,55.11815134,96.23708568,335.0925849,152.4145049,62.16062359,367.8364216,68.38860336,320.2718848,296.2134913
2.962,266.1266571,Threoninyl-Phenylalanine ,C13H18N2O4,HMDB0029068,185.8320311,15.76197029,1.58747523,3.9174515,3.775573735,6.451816935,2.724430778,2.311888166,54.22504085,17.7177505,16.50645284,49.00270181,22.8869735,28.82089033,34.7212907,49.60552671,6.792437046,2.438113774,27.81206539,8.395792239,49.70821595,85.82902677,10.08507887,25.41715008,112.1589169,95.52560476,135.5480434,57.46941089,50.00186556,99.8577164,93.66813639,65.80648012,101.5435282,74.1102661,43.00773309,35.94108191,13.0908203,12.57685773,54.94841372,65.77473194,604.6661153,21.73574496,83.02988037,104.1567199,80.19676983,61.66621908,42.78176826,115.4640989,83.79570334
8.002,266.1881947,Tetranor 12-HETE,C16H26O3,HMDB0060055,1.073239559,0.870034573,1.047534114,0.303975583,1.092043958,0.430639702,1.311926698,0.202311699,1.072123059,1.099379579,0.258837943,1.117667278,0.921803841,1.135391351,1.252230487,1.04967705,0.326462744,0.719609616,0.86340332,0.862690791,0.784331076,0.99424019,0.845414306,0.310516923,1.390027639,0.874569528,1.384945306,0.877463446,0.241968818,0.979987666,0.981901069,0.800043789,1.081731913,0.771036318,0.842648123,0.9819348,0.945214992,0.987098611,0.898773294,1.122223726,0.760384482,0.772960705,0.969715824,0.93995926,0.950355078,0.888020287,1.206549703,0.973975091,0.839484774
7.036,267.0967539,Deoxyguanosine,C10H13N5O4,HMDB0000085,257.3960926,240.5704058,246.4840276,229.266422,289.7409417,290.8552457,256.2151488,267.2741008,224.1031549,319.4139755,264.680827,230.5318713,264.6749117,214.1983278,275.1394383,279.7090922,259.465182,218.7559441,273.983837,225.0729925,313.1495277,282.1774593,202.253573,318.1711693,230.7746327,281.0433266,259.6185371,277.6719325,289.3694308,209.1910715,235.6171933,249.2581302,226.3939658,235.350549,238.2647524,283.8913392,280.4871594,300.9961667,289.6870772,218.0304647,187.3824596,273.5474811,294.7945209,238.5647417,245.7171108,319.1573605,205.0750693,307.6119004,244.205913
1.262,268.0807695,Inosine,C10H12N4O5,HMDB0000195,27.41094379,5.950766071,14.04727412,17.53963806,5.799907385,14.32684358,7.663715806,5.600448403,25.31618563,11.70615557,24.06944939,45.42344765,48.3369434,5.324008723,33.8002748,6.414125779,12.20796014,34.39698227,17.98219173,28.76358109,37.8298734,13.56427473,53.46712996,32.05865422,177.9165851,82.65267436,13.89882109,6.283881967,5.739013177,4.636001499,13.44475982,6.728893627,3.64505192,6.394702608,5.19398794,5.274297572,64.65034109,127.635895,8.536757063,10.740651,15.34817675,6.395324855,5.007818868,37.81520836,12.25380311,109.6583699,138.3121851,6.597714366,4.176368095
1.466,268.1059216,Seryltyrosine,C12H16N2O5,HMDB0029051,10.17351123,0.808082908,0.858061135,1.046143494,0.703944756,0.820049327,0.874830885,0.660362845,21.79749578,2.838966312,2.925875911,4.957399267,3.888681102,8.828606041,6.404954353,14.51487084,4.813022296,1.183696605,5.24001697,1.999712983,5.052388754,10.66099832,0.998619388,4.527991313,27.04057141,12.27657184,28.42218188,10.53548834,4.666790081,19.54785969,16.98729718,10.95449385,18.16802179,15.83450851,7.341886282,7.63769416,2.880408847,1.235537173,5.052199636,13.74627779,23.61741212,18.36693351,9.970180886,14.08526828,22.83222103,11.46302561,6.969669997,14.0405993,26.97731865
5.856,270.0559907,Nordiazepam,C15H11ClN2O,HMDB0060538,0.204714186,0.142265241,0.165229232,0.171322251,0.198681572,0.194610492,141.5217113,0.167349743,0.1995806,0.205783234,0.183935343,0.197722503,0.220415272,0.220664876,4.66094155,0.211231208,0.202395245,0.189835661,0.189742891,0.193526163,0.220725392,6.704557087,0.198251006,0.192103324,0.191571125,0.21202797,0.212145482,0.207922255,2.348627885,0.204037195,0.195303353,0.172506521,0.207168418,0.162659162,0.201887308,0.177814162,0.205439799,0.204862512,0.202267352,0.218097479,0.187629949,0.206580757,0.197357034,0.213127828,0.19623221,0.238332108,0.236906295,1.630082196,0.181005143
3.876,270.1004423,"10,11-Dihydro-10,11-dihydroxycarbamazepine",C15H14N2O3,HMDB0060568,0.414045437,381.9001114,0.37151018,0.287877929,0.357530653,0.329802762,0.379242262,0.337546866,0.481848633,0.448978421,0.395276536,0.377265218,0.42743974,0.446410881,0.433450892,0.444148364,0.449908216,0.392656288,0.374886703,0.400695311,0.386891651,0.40922432,0.278794624,0.407218082,0.457167269,0.432256951,0.479386719,0.435559714,0.445588255,0.463968311,0.361071556,0.390346498,0.447587476,0.426368529,0.407049989,0.469841632,0.41984786,0.444019719,0.481809663,0.466189072,0.398304494,0.442634795,0.416002326,0.411253931,0.456008042,0.585554608,0.514005613,0.466955044,0.467208509
4.277,270.1619799,Estrone,C18H22O2,HMDB0000145,4.225957969,0.859724599,8.718076373,5.27064734,2.529654516,7.862338179,4.162066486,6.232376193,3.721813021,14.47170432,5.134331621,1.670886053,7.214884744,12.58661555,2.802682902,0.935129193,2.59832781,2.56635698,5.502680029,3.172402116,0.992932477,5.529176576,1.680739844,2.3155785,1.308353387,2.924245448,5.027259067,2.819432012,2.311871041,6.168595418,1.065635825,1.103733921,2.760064863,0.977044573,2.434890242,1.91757979,0.745055541,1.79944368,2.434231268,5.049876067,1.182886181,0.575495554,2.940995591,2.481079184,3.424943532,4.236683097,4.111999237,4.027085804,1.145078336
6.665,271.2147438,Tridecanoylglycine,C15H29NO3,HMDB0013317,22.45266593,26.15931472,27.67078057,21.74268686,33.15278924,35.8891981,37.56484134,27.34460082,21.26417588,27.39809103,43.78520064,24.4256446,25.73935319,23.7284681,35.6389595,21.30763663,28.60496744,31.97675089,32.90968968,38.79825871,33.01318976,29.33255321,41.26108914,50.30834818,52.62057376,30.32862722,23.58143909,45.63623849,33.24757235,48.74150809,23.19384578,25.62522028,31.15821086,31.83730601,26.30901374,21.83313899,25.83267966,27.33234547,31.69403239,24.18840712,13.12187722,31.17085565,55.74784839,27.97682605,43.60590616,45.50097948,23.46477804,25.59443602,23.98915899
6.805,273.1940084,Hexadecasphinganine,C14H27NO4,HMDB0013238,737.4920663,808.7288028,1033.595906,591.4592828,725.6923608,587.6949131,677.9227893,740.119479,464.7864193,451.6897677,343.4470405,306.8591939,350.7337401,368.0809055,455.4096981,434.139427,359.2579462,366.6182618,437.2305637,420.3728305,377.7519946,379.4507814,388.681977,457.4747793,622.5705552,569.9228241,1035.758698,788.9204899,877.424934,708.0176189,691.9617982,613.5129948,561.6575323,609.7516647,669.7684163,489.8679948,707.9784876,466.7435389,556.9254984,543.9175128,377.4384481,570.5751443,666.7707237,645.014678,588.3567158,472.3929882,791.3165512,672.4273986,520.7641314
0.973,275.1117353,N2-gamma-Glutamylglutamine,C10H17N3O6,HMDB0011738,25.74550759,4.206625482,5.624842807,18.38008189,19.55397437,23.96091873,2.55380433,14.92894224,15.06605965,24.53543327,20.88842239,33.36020645,25.62583984,19.0970361,29.92631223,12.47538026,13.23940669,12.31743371,16.92816228,34.80640845,9.150841458,16.39050197,8.119837358,10.95470227,56.02179997,54.1582517,35.88909746,38.31919759,19.82408185,27.46702152,20.90919494,17.26003259,8.631399204,25.12084933,22.68014395,23.28870452,53.67889656,43.05856872,26.19216763,19.69510744,7.257689635,41.93157677,23.67654293,51.08770308,34.40934291,56.1085988,48.01787597,30.86267357,20.80245473
3.712,275.1368874,O-Demethylfonsecin,C14H12O6,HMDB0013130,0.214475257,0.141200652,0.147337315,0.18715616,0.153048791,0.154682184,0.131663832,0.128285536,0.194641532,0.154665606,0.181573254,0.161394396,0.156761714,0.178004531,0.210594862,0.191576394,0.194147913,0.143893577,0.174029054,0.153767192,0.186367653,0.197027587,0.11982425,0.172569271,0.186547598,0.191002436,0.237918187,0.170815923,0.190739806,0.19582343,0.164453771,0.186993352,0.199618161,0.176146044,0.186692372,0.16757725,0.179152564,0.224931825,0.17665939,0.222390493,0.295771776,0.237671266,0.174047238,0.234858121,0.193023794,0.222226146,0.226295047,0.219568673,0.265141382
1.862,276.0779923,Biotin sulfone,C10H16N2O5S,HMDB0004818,0.293224262,0.215691802,194.7997381,87.14099443,0.338315761,0.268237995,68.32437475,0.23576352,0.229857782,0.342754489,0.302612599,25.06901555,17.961005,0.393518859,0.267854054,105.8034085,0.245923983,26.30763057,0.266315198,0.289575334,27.08401688,0.25011755,0.278326243,43.80554555,0.260118632,0.525809582,0.704365558,0.254174275,0.253101575,0.245665618,0.210821877,0.200999149,131.9667216,0.217609749,2.060682129,0.230114822,0.244635129,0.275360846,0.226293174,0.240588424,0.418497915,0.310547595,0.227935376,0.233839763,0.273753734,0.278222383,0.252435397,41.7506017,0.211723725
0.996,276.0957509,gamma-Glutamylglutamic acid,C10H16N2O7,HMDB0011737,21.67163856,42.85207531,16.79054739,17.81041356,47.54074659,39.52856804,18.06078973,9.474170158,35.98933641,5.487845071,5.730935816,7.752542862,6.23696612,5.533353926,8.259028881,10.83283476,6.274373017,5.15568459,5.174891907,9.983553365,3.928854762,5.031071929,3.798720639,3.953310311,6.417428291,53.70599395,13.92053313,9.009845708,6.750424675,24.73951209,4.10078502,6.284175279,6.721607209,2.620355787,7.47971395,19.21910756,16.18177335,10.462491,11.0622328,9.548781662,15.53123929,31.09404753,9.216813395,18.59205598,7.021173371,33.96292887,9.895026586,8.216333265,3.687927905
8.143,276.2089301,Stearidonic acid,C18H28O2,HMDB0006547,3.160645544,15.19151866,5.694622577,1.668789219,3.954492626,2.669050038,6.485713071,1.609960403,3.944604856,2.237183612,3.702899298,0.497566055,1.531332888,3.092991226,2.260640628,1.396970086,1.44928797,2.382159844,2.51396226,2.883909152,2.508452927,1.327249569,1.575359892,2.719701415,2.436418907,1.791123067,1.700842354,1.409552462,2.224181257,2.485712933,1.499169678,1.310493706,0.602313853,1.877489641,1.209428889,1.70528123,0.442125774,3.89107013,2.964431207,2.718398544,1.224583031,3.356318629,0.867168892,0.861157953,1.143004978,1.925286058,1.732781811,0.760520702,2.192882484
5.642,277.1830497,Amitriptyline,C20H23N,HMDB0014466,0.15996818,0.147700415,0.174798279,0.153433014,0.16093799,0.167731181,0.160307386,0.168202811,0.145724372,0.139472511,0.141243384,0.123348058,0.136525247,0.126042001,0.153352898,0.140095188,0.146587134,327.9963567,0.149382325,0.150106582,0.155612001,0.158064008,0.11353199,0.151075338,0.171334186,0.171424688,0.163041542,0.17281131,0.156912787,0.161283691,0.168611174,0.12536411,0.167983575,0.145401177,0.156935709,0.155618546,0.15574698,0.156680097,0.149472401,0.186213466,0.127302735,0.149069997,0.164479281,0.159805541,0.174660904,0.173897355,0.167688636,0.159628329,0.15989356
6.351,278.0837464,Sulfamethazine,C12H14N4O2S,HMDB0015522,36.69861248,47.85930784,49.51299715,44.16675187,48.4043238,47.49337453,45.36954219,43.72145512,42.17129144,38.7681798,41.95709854,33.95943927,37.51877309,39.5522901,125.7232336,36.26411738,44.97338414,35.74039944,42.20638788,42.7002039,43.616761,47.058795,33.49584266,48.35591127,43.56759679,41.0736717,35.07996755,39.26751059,46.88738436,39.30633535,40.71231171,30.81838935,41.41566346,33.51159124,41.98632648,37.3432134,44.01516896,40.21476697,35.00741047,40.9566355,19.20036051,36.0700072,36.50859723,43.17647431,33.25089895,37.16755856,34.83581643,38.37110092,28.16095471
3.64,278.1630426,Leucylphenylalanine ,C15H22N2O3,HMDB0013243,279.0586703,26.40219098,14.40292251,21.69029342,7.017967697,13.96356624,8.58014929,31.48799481,361.1234808,44.42836539,63.55070167,78.53823438,54.26221506,47.1894922,113.0736223,78.41510956,42.1850066,9.571393098,52.82103657,32.52595176,125.9909001,200.2342797,49.6572857,170.0800015,82.48209903,205.2908328,212.6874919,141.438055,146.6815653,212.1379927,122.729429,163.2193953,185.3468152,85.42328197,117.2960487,156.1390289,68.82349701,43.94767328,122.1564104,99.75080806,276.3728086,407.5852588,167.9227846,148.7548106,140.4137558,160.1276388,69.16927009,133.5962688,268.5916358
8.684,278.2245802,alpha-Linolenic acid,C18H30O2,HMDB0001388,35.33514409,262.7003389,211.694887,90.62136269,62.27524063,118.8028911,87.70513997,98.45304653,85.24798123,28.60710128,8.748135091,40.1148925,42.55249806,26.0185857,23.92425622,33.81375962,19.38362421,6.343668242,62.93771963,70.38700437,80.88703298,59.86638871,22.04692994,12.73374681,18.02999667,54.57845692,103.2152657,54.08140192,26.69420043,17.5990069,150.8082501,83.39829764,46.85256932,19.04728177,84.11374655,93.95468689,42.25098959,55.47318084,19.31027485,35.2631479,105.7756332,71.21165234,26.04087453,100.9432515,34.86118364,42.19982593,27.02068661,37.14661749,56.34733451
9.171,279.1623143,Doxepin ,C19H21NO,HMDB0015273,22.7544576,40.98534128,50.04437905,13.48198422,30.6228883,26.40405662,22.98163345,29.66900397,30.76960054,23.10744455,21.45497988,28.30004613,24.57891445,20.97781435,22.88521916,18.75761627,21.09659312,20.04501226,25.4773021,26.60557842,27.26075982,25.24493224,32.98157767,22.12966952,20.35526351,28.5568215,22.29120049,28.57904906,30.120678,36.64118672,34.87611659,30.28616059,39.03497837,22.92486964,35.07089602,41.26863844,29.01099893,39.82842629,34.21905164,23.79443979,21.73987715,39.83213899,29.79699467,27.64651059,27.39045455,18.02908633,23.14010726,30.38485785,29.93679124
10.28,279.2562147,Linoleamide,C18H33NO,HMDB0062656,806.3760986,333.4714919,215.0021606,165.6428744,223.3676179,124.6789653,293.4129838,407.7451959,186.0803263,135.1156836,54.98404297,148.1135482,299.6732609,312.4618278,34.09251803,253.9682395,911.0269063,35.54091551,378.2921588,293.5790828,345.4005397,376.9915563,47.36875418,41.22886965,57.20747823,252.8502221,667.3328364,49.51272239,38.15466904,36.25470759,786.3708912,205.5944052,142.1515168,36.12639162,268.9333442,499.4070903,152.1944145,274.5748519,52.72049564,221.1217435,167.2165153,270.6978384,37.30335635,834.0121501,66.44757978,61.22125967,116.3084596,112.6489705,283.259471
2.972,280.1059216,Aspartylphenylalanine ,C13H16N2O5,HMDB0000706,35.12657574,12.22117447,11.36165148,4.018675151,2.655382894,17.07825693,5.985870537,3.20639888,275.4022138,35.75498646,77.22089763,131.1298121,47.70639604,41.62986543,99.09697568,59.14078517,27.95287403,9.25439936,50.76750228,32.79837582,39.64615853,57.94345809,73.50642237,26.1433005,15.21381379,28.5225363,47.73065946,154.462999,120.7636625,116.8364398,133.5277336,123.2918404,138.2017499,77.45351027,175.4245633,182.1484253,100.7028434,59.6922042,162.0192806,43.87249386,263.1999049,133.9369103,174.6427147,34.89281398,53.52075775,8.442994405,16.66455321,94.82743715,126.9952115
12.687,280.2402303,Dihomolinoleic acid,C18H32O2,HMDB0061864,212.0110408,183.9323372,344.768923,294.4202779,395.6566203,282.8532794,57.59458837,121.1953526,132.6414553,124.7788874,139.6447163,49.20390858,164.3524238,43.618291,130.549283,77.49724484,48.14142927,27.78436362,154.4852148,96.49929693,95.04762883,95.34908147,188.6675201,180.5338395,111.6442945,228.1978718,125.5778392,110.4650896,136.7301441,173.7575704,160.8514541,106.5771868,198.9690811,87.24320446,235.9290567,99.2169828,161.3169876,136.4655141,304.4309655,161.9727548,196.0181181,92.13634376,156.1847701,75.0333996,167.0831517,80.045765,105.5708457,103.732222,224.7677975
5.284,281.1528122,Phentolamine,C17H19N3O,HMDB0014830,0.240172304,356.8113728,0.182864119,0.160908041,0.202264392,0.199556063,0.201550965,0.178446684,0.233488324,0.227317451,0.221173389,0.20586089,0.220722776,0.263319499,0.246732883,0.26858104,0.253255875,0.216320191,0.207760333,0.208272905,0.211969938,0.194415034,0.146375514,0.20858605,0.248184763,0.260372684,0.251575714,0.249140487,0.250294506,0.258653539,0.221727717,0.226167499,0.243452263,0.228692334,0.246695467,0.23015184,0.246274717,0.247949059,0.238195174,0.237508527,0.210986373,0.249250551,0.231662817,0.243125783,0.251845467,0.259366245,0.264116587,0.249204053,0.242609147
11.01,281.2718647,Oleamide,C18H35NO,HMDB0002117,7424.12307,4503.562317,2577.5768,1697.548768,3432.333605,2052.567296,2953.545509,5724.911794,2673.252324,1865.9249,434.957834,2301.046227,3468.132238,3932.872577,197.5016364,2676.042819,11503.6775,220.4969335,4775.816173,4395.09012,4825.258325,4603.335407,600.3013924,375.9347495,221.9666591,2964.727142,8391.892267,601.5944981,267.1078543,289.4531065,10336.398,3060.067399,2061.119526,294.7112956,3867.183784,6316.943728,1721.964954,3784.330468,291.5368598,2551.778229,2397.344327,3106.884133,238.5783203,8743.949928,1078.127524,740.9151134,1654.91316,1712.008845,3519.900469
3.621,282.0964196,1-Methylinosine,C11H14N4O5,HMDB0002721,0.964657486,3.141836359,4.429192408,1.211567522,4.997020105,0.121859649,0.149040483,3.739288295,1.237054746,3.94775046,2.96140869,3.620579353,1.822416017,0.264765917,0.742718023,2.528533424,6.166365104,1.222152529,0.416598529,1.062746472,4.011939772,1.018636502,8.248939987,0.438860248,0.147170697,1.114047679,0.723554519,1.182418039,14.60211606,2.879653151,0.70517144,1.787925145,2.020362559,4.368035384,2.100608542,1.16106776,0.72366034,0.147920074,9.276849417,3.753550896,3.092979568,11.74717341,9.859173332,6.359054882,7.559328082,2.475511518,3.628473545,0.542925883,2.302719617
11.623,282.2558803,Vaccenic acid,C18H34O2,HMDB0003231,18.06460386,134.5619967,58.74551694,33.35079858,107.4883611,73.60521522,61.47608815,80.8993881,58.89795299,38.21563522,43.92178125,53.09383562,28.46602364,32.0763862,22.05778845,30.32499017,46.99724374,90.21259426,68.57878571,69.66192066,14.18321504,46.23749657,24.89863657,51.81590803,10.0384025,21.99434973,33.46169253,46.436795,24.30876901,29.55272995,46.11161131,74.89956969,31.29729614,32.21818228,63.95349422,39.00568523,19.00402329,21.36670287,14.48123708,32.28000271,35.75130349,17.89778807,9.637459192,35.28289858,17.96897599,40.7803195,29.69786196,34.31538494,22.92300121
4.663,283.0916686,Guanosine,C10H13N5O5,HMDB0000133,0.156843401,0.129586268,0.132155576,0.145880662,0.130489032,0.144652811,41.67039416,0.125323945,0.167385779,0.142825521,0.134054326,0.122817692,0.140591369,0.160814392,0.155189898,0.166479164,0.159167692,0.129423329,0.128305204,0.123587469,0.138942425,0.132336355,0.089426931,0.159235667,0.154614615,0.184369993,0.17312969,0.155298405,0.150513545,0.155627136,0.126987339,0.139343258,0.164153335,0.150956369,0.159919266,0.145318318,0.154433434,0.147918529,0.160120257,0.1533516,0.152848723,0.158771244,0.151615326,0.161048203,0.160480082,0.155815276,0.16046461,0.171396861,0.154204782
1.42,284.0756841,Xanthosine,C10H12N4O6,HMDB0000299,0.311436534,0.406341167,0.343675763,0.455227689,0.319923595,0.391228168,0.376647952,0.23930118,0.251980264,0.738464507,0.253061467,0.300357219,0.242725294,0.358345311,0.307175802,0.725081415,0.204170988,18.9128115,0.303501907,0.343287493,0.411543767,0.328891042,0.225194396,0.5249126,0.382538486,0.320094852,0.359295741,0.403739307,0.741960758,0.726299028,0.65896757,0.257977589,0.24898457,0.24637057,0.287398652,0.431321551,0.383910873,0.305501322,0.651325655,0.189023043,0.797975619,0.464548008,0.263002926,0.21125615,0.426645599,0.217657422,0.411815864,0.306797404,0.339017062
10.305,284.2140155,Retinal ,C20H28O,HMDB0001358,16.80120764,124.8745961,142.9499617,89.16116755,21.31666448,245.6271199,13.12615049,230.31263,141.6886972,4.235452334,2.574305496,3.962903403,2.453557185,2.17707367,1.96723996,2.195612005,10.52095603,9.261656337,2.958953754,3.975537575,5.82200303,2.030096481,19.56300666,2.072834605,18.70684525,33.39335263,40.0566869,54.83449471,187.7673032,19.32575112,295.519005,243.9516411,57.21127076,9.947104782,130.1771783,80.52322988,101.5173655,92.12091592,61.83649682,31.68744414,153.0337666,122.3386227,73.43506788,61.24963996,32.3295273,1.645237997,16.60470288,97.44542453,6.418398679
7.037,285.1364935,Piperine,C17H19NO3,HMDB0029377,20.68295519,350.2772137,175.4330063,893.301654,101.8101973,312.2416496,82.77941522,45.78589131,10.27573774,528.3164714,11.38161609,628.3321192,197.3486883,11.37212203,10.47019628,272.8975662,10.64661878,200.4879137,143.9281783,12.17295782,161.9664619,378.9864291,13.53665179,1692.932444,419.5056966,861.6425325,1855.479601,120.4001952,10.98545757,295.2606796,82.0596674,522.6162757,61.12341454,274.6056062,51.15269354,40.52289073,164.5388544,180.8875661,10.86632549,149.3569035,10.25261403,634.72838,17.26811382,78.24468646,284.1405779,161.8343055,114.8853072,251.750436,294.5423059
4.47,285.1940084,2-Octenoylcarnitine ,C15H27NO4,HMDB0013324,64.16352166,23.70565394,55.29813066,70.25852163,39.74294181,59.66707655,66.69798385,87.95023345,28.65947881,189.473569,68.67554729,14.82768649,65.19051096,116.1395218,60.96464214,8.491032785,67.80592056,48.92679712,110.1317294,50.7124223,20.55104559,92.83310613,26.23456087,75.93474358,6.571190877,36.69605884,71.24057353,35.53431443,31.09292324,57.56840969,8.908229163,15.83848348,43.03244565,21.90475665,28.53537911,62.43226282,10.34426462,23.32936056,16.88272474,76.11332229,22.47340268,7.820358756,16.61927871,55.82544938,41.62486391,104.1131528,61.61893922,31.11622322,20.67913008
11.962,286.1932801,Androstenedione ,C19H26O2,HMDB0000053,13.35300365,35.74347174,48.72027286,21.47759,20.52204802,78.92373397,13.77624513,74.88514067,59.53051542,56.80677971,55.00959804,47.5122932,48.79874059,82.94056991,52.22952225,41.35680018,67.85630216,99.4255534,98.31097575,84.48254789,138.3030363,71.59571779,161.3904755,15.95755284,11.20622349,38.0928466,34.40782153,14.01353253,73.15979049,10.06091402,84.20331355,68.44106562,28.6195287,5.256124929,31.33751503,29.95573045,53.61292981,74.35673636,14.48282759,24.68767036,25.14884326,101.6142118,57.45683403,30.81684392,17.674094,3.11740354,42.6318924,18.87260216,3.125874905
5.1,287.2096584,L-Octanoylcarnitine ,C15H29NO4,HMDB0000791,79.68869444,211.1365043,265.8551681,266.9021311,270.3810338,185.7344454,248.4855049,318.6538741,141.0511732,117.710411,131.6119938,123.9179291,76.59354147,237.8512515,83.16628783,41.88459218,151.6028207,239.6179568,102.2976358,634.6342134,78.74744125,96.28488578,78.35477096,194.9577159,19.13774979,90.38423634,185.1579805,154.0485943,118.2027421,207.5726123,68.23822067,138.7849998,236.6219646,76.33372652,54.19906227,46.42827598,26.13091778,29.84024623,52.59139403,105.3398768,71.14585159,33.30839445,29.89778826,169.8083953,27.80347841,223.5191485,134.1129395,183.5567746,101.6949986
7.801,287.2460439, Lauroyl diethanolamide,C16H33NO3,HMDB0032358,18.90163206,23.60059563,28.04371109,21.50275829,25.69987625,20.02596881,21.24171422,19.04046483,20.00345002,19.96683144,21.78961342,19.70149955,17.56424364,19.50539134,23.10993501,20.65313719,16.23880857,13.56223081,18.78257673,17.38940291,20.93918155,17.33687038,14.4381677,20.7969188,20.80199982,18.90090234,17.03299356,20.45104143,26.66521314,18.58819427,25.76296147,25.20495877,20.74969512,22.48758854,18.69110681,23.79973417,30.64831745,23.27283444,18.17890985,20.84335606,17.37935055,23.10751612,19.54449804,22.58223752,20.69326002,21.13639677,16.09151717,24.92393574,23.94458877
5.072,288.2201635,Bupivacaine,C18H28N2O,HMDB0014442,0.249297937,0.272192168,0.378916575,1.088610145,0.44642119,0.382711172,0.449416981,0.827901547,0.494202641,0.148893623,0.400237602,0.26764252,0.220393802,0.194399649,0.638881432,0.186840004,0.181034979,0.142038728,0.926710069,0.564265402,16.75301938,1.320421432,0.282593616,1.086248578,0.773498283,0.498669165,0.271707296,0.634569425,0.175154831,0.444686914,1.741167988,0.500157751,0.467096719,0.440492268,0.320458029,0.744950455,0.171296057,0.183932842,0.164210686,0.167579012,0.472949214,0.365825918,0.2218174,0.623407018,0.183965465,1.128358411,0.189453685,0.204039915,0.188673061
2.382,289.1525375, 3-Methylglutarylcarnitine,C13H23NO6,HMDB0000552,2.222433879,1.53930652,29.47791309,24.95847395,0.649247486,4.569007317,3.933688025,4.53359022,1.960711393,13.00985436,20.43328668,4.850271939,11.46787369,14.02492848,8.51607685,5.332879926,3.712930045,35.84878374,2.48318606,12.36878246,25.10890394,5.403698227,24.14684308,6.921511999,7.5958812,2.404300317,4.669072251,0.909456862,2.134449827,0.562341754,2.503523507,5.922379979,2.33668551,3.513837779,21.80209009,3.337181383,3.599261175,1.77022511,5.665120512,5.06652228,3.207477306,1.936026671,1.880265031,5.099971744,1.123415915,5.479985274,3.260641146,0.934060768,7.019251444
10.017,292.2402303,Androstanediol ,C19H32O2,HMDB0000495,2.635838657,43.2981135,34.23322594,22.84556955,4.972680452,65.8775461,2.013543952,25.79831921,25.79120587,0.739289247,0.460704595,0.425468687,0.458109901,0.525339229,0.495149577,0.495559541,1.162406916,0.415490709,0.501171645,0.713900312,0.512746129,0.477342023,1.665190502,0.7624746,2.846529374,7.829735154,7.306764847,15.29737576,37.50633895,1.973476255,67.4200026,32.97850214,6.01502434,3.358677972,17.88141985,11.88306422,14.04246274,12.77509831,8.521309844,3.651640768,22.954893,15.94102687,10.45777606,7.760016508,4.199120494,0.700686675,1.853816592,12.80624696,1.906516572
3.117,294.1215717,Glutamylphenylalanine,C14H18N2O5,HMDB0029156,20.32413809,52.65624633,65.5080553,66.19396936,29.63897535,45.02773799,42.71664116,25.76197255,50.28093059,21.339122,31.31034807,19.83735852,25.15400234,29.4661651,33.58077316,25.85588143,30.50702627,22.54813105,16.15217506,24.25538688,24.38603154,25.72057677,19.12842372,18.47621448,23.08788652,43.29909844,43.66452859,28.4734549,26.07824482,21.25562624,30.28624312,16.11680918,27.76161946,20.85462074,28.0374032,28.39965358,28.52036623,32.72486039,33.59555239,21.01992469,49.13760614,39.73245012,28.4615339,34.07114051,36.33200354,30.88792187,29.15177391,17.07049025,26.17982703
12.217,296.2351449,alpha-Dimorphecolic acid,C18H32O3,HMDB0004670,170.9536735,104.7205392,130.5548947,61.72882764,145.7084044,108.4857198,30.0003966,42.36572805,51.6020039,68.87091776,79.57318938,37.60691365,102.7455318,16.00346613,126.9524624,28.91134041,26.0718171,7.67043749,77.66249734,30.68440074,34.21777362,29.3085598,113.0564966,148.3238162,31.22008447,58.13007016,134.3061765,44.18745895,47.72349669,60.23161314,54.43304611,31.50824923,75.54705706,30.61266856,66.80418892,34.61805522,40.48175321,226.8589139,187.7706566,114.5918414,360.3341891,79.91077701,55.99593139,42.81629369,42.68013885,88.37270729,76.36954122,21.06886674,193.4541033
9.341,297.2667794,Palmitoleoyl Ethanolamide ,C18H35NO2,HMDB0013648,35.60583468,45.1178974,57.13688325,76.58816483,40.94638233,93.44004671,81.15228778,67.88427173,46.11406098,47.06023512,86.72643806,64.19674961,50.7191692,19.83893163,101.737622,31.30243871,72.73814901,36.81638273,102.4203711,139.8303102,110.1921621,65.74399991,57.76023628,95.96222444,136.466286,58.2584164,99.2664945,90.54722616,68.83110521,72.16075531,177.7110936,76.60604262,113.2085723,87.60868521,73.4127126,74.29103287,29.3687225,74.36663063,16.6743033,41.31726367,53.5652177,80.39740542,53.69698454,80.77538697,51.02001931,170.4235098,20.57301206,27.73245039,57.7588628
4.277,298.1205091,Enterolactone,C18H18O4,HMDB0006101,6.999798841,0.131712289,11.72108941,1.04978428,0.150869398,7.101942875,0.240458702,0.134327429,0.861182298,0.153157231,1.095359523,0.164138291,3.805660665,0.849369568,0.191991294,0.811633305,0.932990933,8.245579689,6.813408879,9.439379695,1.231459481,7.458960438,1.558445064,0.466231628,6.848361307,0.618730519,4.268568416,20.65546105,11.99000377,1.457296705,2.179233151,2.391188497,0.212006835,1.740995135,1.409253464,0.382318109,0.75402405,2.919662668,0.667976138,0.399151179,0.152124337,0.265594063,0.953169849,5.942676232,0.3981936,0.537361155,1.238514478,0.831211647,2.282620557
12.846,298.250795,Ricinoleic acid ,C18H34O3,HMDB0034297,61.5362501,47.93261617,96.9566926,32.27662128,116.7324204,92.23278583,13.25821709,39.4298095,52.31206289,48.22888021,48.53207765,26.05603277,67.96824774,13.42874554,49.15170556,26.02048912,17.30231731,8.579821858,55.87814178,42.05859818,33.27031268,25.2034617,49.94402401,4.503494798,26.25502075,61.42481563,30.65834393,35.05055765,54.26882196,45.31580199,41.22118235,40.37517187,41.74717463,24.9912261,84.48125945,34.08250472,60.36586961,55.95671977,89.60386445,59.20969513,89.78822335,30.97699972,50.80086344,22.86339038,43.5766673,34.53111677,54.69324137,33.4145474,54.94472699
4.283,299.0825398,Chlordiazepoxide ,C16H14ClN3O,HMDB0014618,0.170161115,0.122632495,0.138110244,0.112877043,0.144885549,0.136268568,1631.698492,0.125067356,0.155605146,0.142599096,0.192900188,0.15282316,0.141662284,0.163496623,0.178756072,0.150415866,0.159984035,0.132387835,0.135087599,0.142570697,0.155081667,0.677959818,0.107552576,0.146541897,0.165806246,0.158549987,0.173997538,0.162013676,0.165556622,0.151407571,0.129412463,0.14204125,0.162213344,0.145244458,0.147010082,0.143544751,0.158832961,0.156927834,0.153574034,0.16518232,0.146961732,0.167607877,0.156328492,0.154093354,0.170187673,0.183513335,0.164738984,0.178892458,0.180762774
10.362,299.2824294,Sphingosine,C18H37NO2,HMDB0000252,10.62202515,23.71976503,15.2098242,6.08086931,20.22231292,17.23435587,12.8826499,22.65151426,16.41506358,12.46851547,10.21604597,12.92380766,16.99278354,20.56735397,16.77263434,14.69638339,13.99539261,11.70146164,12.34229106,10.92400762,9.795848239,11.5489605,13.8370412,12.30631076,8.266838383,13.0509632,11.85649454,12.54055665,16.64807689,16.4730894,15.98806074,14.28464216,20.09363676,9.287487077,15.11337837,11.92651765,10.94118049,14.37440264,13.81769792,12.88631486,11.09853959,16.23692111,12.02348749,15.17548601,11.18667188,12.98747388,13.48920398,13.95483143,11.54537288
7.562,300.2089301,Dehydroabietic acid,C20H28O2,HMDB0061925,2.452384863,69.17869724,28.46866491,66.95476111,8.345802828,83.40735945,5.067472992,23.14971919,18.95795458,0.182391336,2.339493341,0.155124695,4.47624837,0.175706255,0.199333409,6.171785325,0.164606096,0.159203336,0.183322062,0.183680337,0.192844349,0.191940393,2.564203515,0.186928357,16.04997774,2.774639594,1.615858282,9.271602778,6.978688093,4.480801345,19.19798491,18.28814916,1.758746764,8.66471022,16.75993001,9.335687066,6.770419082,3.005985877,19.48079404,4.422934002,10.77378047,6.19380297,2.557845736,3.220070932,2.817600948,1.122632409,0.91313589,16.0909473,2.432424609
5.145,301.1314081,Oxymorphone,C17H19NO4,HMDB0015323,0.260608086,6.560716972,7.480251011,17.42944348,1.362988804,6.804676604,0.923206662,0.396507346,0.248875723,10.81994,0.224604548,4.740615039,0.992278355,0.250537452,0.249783273,1.186596052,0.722925009,0.827400291,1.548804897,0.19746543,5.124013266,4.069268812,0.506244457,35.02192513,9.729946539,13.98810266,25.16233307,3.746395037,0.238213045,0.944119442,0.191219818,7.551740936,0.235379721,1.774988939,0.224933039,0.219983497,1.55034707,2.01812287,0.248259247,1.275530316,0.216940475,2.010793724,0.215908275,0.523522955,7.300983549,2.37283518,0.522875676,1.132785143,1.982899974
16.328,301.1677936,Dobutamine,C18H23NO3,HMDB0014979,3.439667798,22.38798273,19.39766656,3.105491857,5.803039455,11.14236403,6.773951699,15.70630029,10.15565086,8.852426136,7.010473064,3.908570527,3.377327831,2.854352014,7.173807368,2.679877958,2.814896832,2.970085926,4.536346539,6.519213412,5.845851066,4.678862314,8.242865827,6.058036721,8.128301773,5.57438022,4.963970233,9.68592336,8.382393289,10.70657415,13.37645949,8.493188243,19.40592392,7.873934712,6.408885065,15.5071318,13.73867213,9.251050477,12.18666652,9.008549544,7.303591517,10.33351884,9.529039339,6.579240242,9.806889145,11.58749139,13.81120385,12.80362699,7.297991879
5.424,301.2253085,"2,6 Dimethylheptanoyl carnitine",C16H31NO4,HMDB0006320,27.61160663,98.6432228,117.8660639,361.7581348,9.902232765,10.67362595,189.6444044,7.546706676,9.190803203,94.11467225,31.25425144,28.97099762,2.885508205,24.81607435,56.93432944,5.809806059,4.479415196,18.76187699,26.49480885,31.42602089,24.42194953,27.46469302,3.640434338,51.82028987,3.433937478,23.65304552,46.41727319,56.23958174,73.99682005,58.24539291,17.54940312,12.26384375,61.55471729,2.969201017,2.143800534,4.301276627,15.69884658,4.356882037,15.39478043,5.121809436,5.229250873,7.799330346,4.177245803,39.23069095,4.152891073,13.74912822,49.27326988,55.65483594,3.265742392
7.846,301.2980795,Sphinganine ,C18H39NO2,HMDB0000269,317.6630354,281.7143771,298.9098759,174.3933677,317.2756526,248.0548901,277.3311147,296.0110418,275.2071582,200.780487,190.0947081,178.549789,185.9257184,194.874783,213.9264254,205.9690503,235.1789307,232.5812635,177.0985399,232.0770528,211.3820201,236.8071812,338.143624,233.2361478,253.2070282,268.149887,404.0170226,269.173609,470.2213273,341.1964527,350.4950285,311.2055463,272.2028314,316.8274001,319.5139195,253.9784109,290.32784,235.0302896,264.7006942,302.3254457,195.0103857,326.3246024,342.7833421,272.340783,269.9518381,267.2789932,356.3636772,316.5657086,233.840405
1.64,302.1378905,Phenylalanylhistidine ,C15H18N4O3,HMDB0028997,69.38582336,0.977164691,0.918158373,0.532303144,0.190610193,0.369904968,0.30293923,1.294266568,29.10551657,1.232502396,1.431937694,0.876756178,1.784037664,0.959225922,1.509433297,2.021714486,1.689922751,0.727887111,1.825567685,0.691297906,10.07684356,20.57860016,2.342042889,4.363352665,6.228679819,43.3325941,55.12857636,2.040768976,0.539590626,8.274383536,2.519253422,0.968516515,7.541573574,3.374066608,0.320129682,0.834366645,0.79492727,0.66091102,0.342219613,2.078639482,32.10856016,43.96032288,1.683507005,9.932847831,15.40029387,17.0302304,3.345734516,5.265496916,48.72342745
9.237,302.2245802,Eicosapentaenoic acid,C20H30O2,HMDB0001999,41.32510271,479.0483926,250.2454653,478.6884772,83.69569394,450.7086137,82.34508521,190.5893915,100.4339125,1.256239517,1.679825813,2.250125947,0.814438199,1.57083042,1.997707783,1.468570589,1.951663521,1.025464475,1.765985448,1.311588882,1.31834547,1.753235457,1.501516787,1.597139547,154.1271222,48.05213741,29.97189067,76.96090431,92.54839709,56.30723747,171.7600961,140.2614988,25.7068222,96.88808036,169.7325892,122.3118792,66.84928568,48.41805249,183.8806861,57.11177382,108.3543569,81.20659979,37.91452127,40.68496056,52.73260348,4.745562463,12.76070926,212.2036716,37.98714908
3.942,303.204573,3-hydroxyoctanoylcarnitine,C15H29NO5,HMDB0061634,19.27827168,66.70225042,58.08128885,37.54173374,48.84167582,38.61117567,89.5881976,52.33422359,41.73007955,29.6925178,36.94355251,24.15457465,22.34356631,43.11522508,29.82312616,13.43409117,49.52976891,60.75213308,18.69564365,50.26929098,17.48866117,23.6019875,18.06906343,32.09172459,2.280812844,8.311144962,37.31751458,31.80260411,27.15935585,33.33385161,9.909747144,22.2618828,38.94181452,8.299898178,11.90041276,9.668647997,2.269997666,6.230243793,10.72780826,15.69642516,12.70680494,6.739737816,5.145141146,39.28850013,3.681682184,28.44893884,35.08686065,30.8491511,14.41616858
10.832,304.2402303,Arachidonic acid,C20H32O2,HMDB0001043,38.05511818,198.5273228,144.8623798,44.97775965,63.2305126,75.09098579,46.27818219,77.14144229,47.85405866,31.54612986,36.39011029,37.83320152,27.43691619,24.40652826,31.56572501,16.85167064,34.1849382,29.77623287,48.14116939,27.61776616,19.79046209,43.0858629,36.29538996,39.1170124,27.29674471,30.21385356,37.79991133,33.23145773,30.89633143,58.83794928,44.53182194,65.00980445,65.68202455,29.56276089,61.01750122,63.75816436,38.70205688,56.03147544,41.63530331,33.26265785,57.09891157,49.45357296,34.47982236,46.3999515,46.65208095,47.89770994,31.27562806,55.96175035,38.51516684
6.059,306.2558803,"5,8,11-Eicosatrienoic acid",C20H34O2,HMDB0010378,9.194364161,37.90079249,15.68155174,16.87661333,19.14205117,26.67908688,8.387255576,5.515045368,20.49778668,22.60130905,19.45343838,11.20572792,16.48887938,14.00240273,8.218496432,8.313955834,12.05998292,27.77018155,11.39525407,14.6381702,8.820175659,10.11186538,45.46301605,14.96903138,7.630756477,11.58101304,12.40425958,7.77978483,10.19716226,9.046250309,13.14532495,13.1408926,7.347508638,11.1922375,9.891895548,14.08453919,7.078832274,7.268082818,12.11958395,11.24867343,11.1262671,31.5252445,14.62559032,14.99456637,15.7161429,26.5776938,9.888194543,7.142548524,11.49518352
6.785,308.104859,Warfarin,C19H16O4,HMDB0001935,1.035302987,2.061348599,1.062501611,2.13954708,0.739370322,2.943975042,1.380796661,1.390552435,4.583331804,1.47013875,1.090602613,1.24505826,1.164286161,0.916799277,1.246944982,1.282928889,1.030510779,2894.40191,0.892280084,1.161402342,1.389685637,2.525306564,2.570223904,1.030533608,0.994003051,1.039050005,1.319338208,1.508570393,0.925264123,0.705103134,0.589142721,0.813256714,1.063032162,1.133310133,0.878703615,0.690134073,0.894395024,1.380021588,1.925413761,0.739825238,1.245180976,0.736537935,0.764709213,1.043969722,0.746312617,1.750529192,0.865437358,0.927880808,0.806176729
1.93,310.1164863,gamma-Glutamyltyrosine,C14H18N2O6,HMDB0011741,10.38496308,16.80165472,16.82525514,47.32116742,19.47488862,23.71472222,31.71635664,14.83133753,18.85639458,10.27965883,10.6536621,11.96002079,17.29304029,13.11866762,12.45310501,11.22259965,15.02192169,8.709150396,8.486048393,9.822091981,7.185626077,10.06019211,7.187903094,6.94031459,21.04256391,24.10565708,29.73297107,13.90060703,11.62577833,11.92212927,10.08451275,7.763475916,10.72628769,9.44013707,14.00161762,13.17435171,9.27176261,13.46315264,16.93581854,10.62125224,34.24706775,17.27274838,11.62166025,15.13257621,16.75716891,19.31054487,13.76659956,9.882939658,10.19912186
2.159,311.1229687,"N2,N2-Dimethylguanosine",C12H17N5O5,HMDB0004824,5.48155103,6.411224314,15.29539729,22.64326069,8.422827855,12.58508479,9.501962626,6.746334005,12.72016899,9.177028139,9.694714397,6.53352342,6.904691806,7.410623224,7.799585416,5.61880412,6.084176659,14.62996409,6.029897914,9.757329108,9.571431737,6.069177099,7.287329547,5.408047926,4.357229612,8.561279453,7.559880915,10.15215116,10.31445484,7.346561993,5.716610257,4.613043907,5.874328141,5.755428823,6.808023503,5.018358947,5.816951581,6.420130185,9.311329778,8.100209123,11.70694136,6.387207036,6.774599099,6.83514026,4.671563202,6.98464222,6.488430295,7.419616335,5.289218139
3.739,312.1473925,Phenylalanylphenylalanine ,C18H20N2O3,HMDB0013302,753.8070803,582.0038694,114.1049791,9.950365183,6.870235442,8.981916211,6.517219731,7.701036858,1513.747943,540.5135728,736.4135438,860.8428348,709.2418642,698.4702994,1371.948501,986.3821757,434.1060742,66.17119101,633.0220815,411.0960853,702.2247199,695.4313129,540.9638399,511.0915315,467.4770707,902.5252781,530.1597576,1080.198895,1342.00687,1323.487884,1188.410837,1208.393257,949.5362751,637.7140369,1470.446497,1272.122811,1153.51318,1351.311379,1304.89864,787.6902007,3050.79294,752.2204244,1319.401364,1213.339621,1161.051014,470.6188493,488.5261765,1038.24956,1003.315817
5.756,313.2253085,9-Decenoylcarnitine,C17H31NO4,HMDB0013205,40.09698971,257.8238482,304.8459389,236.3452311,264.2060423,195.6967505,175.4867085,235.3238892,87.00807172,112.7895371,86.60882058,78.15204302,59.23063356,150.797828,63.90387211,15.44016325,78.36519558,93.15472447,133.3642224,471.6504191,62.59789215,155.5937349,71.7078331,151.044252,4.901517257,49.52402624,117.9870348,82.45586986,86.07945522,130.6162517,64.92891617,81.71658237,128.4450291,46.29977109,46.90934402,40.6069154,10.10045833,12.18979243,32.98485719,61.87033452,38.45826813,31.82636615,44.66207693,120.6003735,12.39743131,197.1009828,84.81609911,138.6691399,60.88666692
2.689,314.1412613,Ranitidine,C13H22N4O3S,HMDB0001930,0.10336118,0.092180573,0.095514976,0.082873537,0.108985476,0.101170388,0.105915186,0.09633683,0.111804789,0.092042951,0.104958287,0.09061562,0.097715623,0.102462795,0.107340343,0.100741376,0.098525588,0.088384798,0.108971961,0.097493417,0.104177196,0.101917593,0.078066619,0.110001015,0.102080551,0.107618992,0.094862135,0.099803938,0.106593608,0.101881083,0.087920311,0.084567467,0.096584463,0.086127464,0.100305583,0.092061613,0.095967362,0.096449881,0.095233682,0.094105939,18.92127346,0.094101509,0.09421443,0.100475984,0.100212913,0.107461105,0.102549513,0.103594667,0.085525354
8.561,314.2245802,Progesterone,C21H30O2,HMDB0001830,0.694672548,29.14213193,19.11327208,34.85773989,2.33559983,63.70644478,1.509988461,18.50814268,13.44402447,0.426459896,0.411903605,0.37225589,0.453693341,0.454913603,0.470235239,0.400312399,0.408099035,0.452144509,0.429049248,0.439502646,0.476827046,0.491960206,0.502595757,0.465216077,3.456122796,2.64277896,3.267427963,11.0754615,16.86364563,2.894453849,45.20862296,35.90216698,3.228378721,2.68263852,22.2311786,10.26863909,10.63640711,5.323797534,10.62991715,2.590754103,26.59196085,12.13814848,5.717637009,5.629457011,2.677713282,0.456312988,1.261040613,12.78722781,0.61304249
12.225,314.2457096,"12,13-DHOME ",C18H34O4,HMDB0004705,103.3323824,49.07654145,79.03699325,33.76522933,80.98387806,74.2591606,13.79940375,20.41513865,24.66234261,31.47672808,37.91589007,19.0736728,49.9920383,9.050765261,61.33734629,13.68290075,11.07591953,5.867972346,45.04140209,15.59844412,14.16555834,13.2402411,62.60127585,57.69630801,15.50033179,35.79559188,54.2226181,28.19860108,39.54127876,28.82811272,19.45175863,19.43419777,53.96685433,14.99398482,41.11063802,18.44188532,25.03796088,58.37019475,91.50543805,42.92421096,122.619873,25.90288483,21.31467081,21.57982251,20.35929466,34.56278042,52.707242,13.7568066,121.1433795
6.25,315.2409585,Decanoylcarnitine,C17H33NO4,HMDB0000651,107.5513088,344.9815971,420.4125223,474.1209499,474.1055299,374.8074403,414.3110238,537.9165101,237.3824206,160.9446826,256.0757856,191.2894144,130.633188,430.3737555,135.9724485,64.95518849,255.854683,444.7951061,180.5225847,1122.184664,145.2288383,122.4957146,129.4796583,307.2382434,32.51721231,141.4739905,228.6675161,306.3957495,190.0131214,364.3002669,115.0598758,242.3338707,423.1111711,101.1835203,101.2127817,76.01959673,38.97340373,46.85298698,81.51288171,222.442065,116.3446534,50.52359712,37.89129761,249.4772648,38.92622722,324.714824,236.1957034,299.5503574,150.9548205
10.305,316.2402303,Pregnenolone,C21H32O2,HMDB0000253,12.43916265,92.86971507,116.3155947,69.73794003,16.01221905,184.9814839,9.326291018,175.4739887,106.9341936,2.400601318,1.398502985,2.418788204,1.371671103,1.013341642,1.049459837,1.000904665,8.441522854,3.817992909,1.779747488,1.500128181,3.271764851,1.026072681,14.47208283,0.713637039,14.34325375,24.9336155,29.95051273,42.6170371,143.2446983,14.8226268,231.2482384,186.4606896,43.9310351,7.403258612,102.4834578,61.3142499,77.24971801,72.24918646,48.00974577,22.51999337,118.3032108,92.98864124,55.56369169,47.57705125,23.83374976,0.481573258,12.50605087,78.45732799,4.732051894
6.874,317.2929941,Phytosphingosine,C18H39NO3,HMDB0004610,261.7493311,906.1810577,770.4968167,325.6364538,246.8986859,204.7831431,233.0177033,253.5379378,142.4419561,62.98865625,49.27582789,55.4999612,60.39097796,49.78810566,55.46888572,61.86698607,56.07631226,57.36666714,54.09741126,79.19197977,72.95826131,67.33607898,188.2246036,69.75219445,199.9366496,166.1907584,365.6623254,233.181606,315.9965519,304.0334996,316.2005931,253.2371676,222.7835127,227.9486719,234.9695381,179.7567605,218.2304816,179.9604347,218.4577776,197.8535031,204.5034081,229.508248,264.3884687,201.7860959,199.5212008,170.0224546,276.7961301,258.8250478,185.325817
3.552,318.1555125,Fluvoxamine,C15H21F3N2O2,HMDB0014322,13.86572586,0.762808309,6.016392208,6.176282744,6.554849961,2.133161983,9.963995816,2.494914083,1.818388784,0.661130956,2.774738524,6.793610198,2.226275373,7.255779376,15.59589165,0.566228559,3.373281875,11.45010884,1.460358072,5.582464114,7.629897818,15.31137632,10.47959307,18.985898,8.426852519,5.179260365,5.158563704,10.32172642,3.397316859,3.684897197,5.748026801,1.303783558,6.305014835,22.80592798,9.844200717,7.389641894,3.010188194,4.693545286,6.870357174,3.630978979,4.797557056,2.279078551,3.176827228,6.603544927,5.314189196,7.475360493,4.48405177,1.451980443,16.4847589
7.56,318.2194948,12-KETE,C20H30O3,HMDB0013633,3.392828253,91.263979,36.64529283,89.54256837,10.95831689,112.9344113,7.544930225,30.78570909,22.13993873,0.362977681,2.620765996,0.308714236,4.651568117,0.349673677,0.396694165,6.408088323,0.327583208,0.316831156,0.364829923,0.365542926,0.383780261,0.381981296,2.720475274,0.372006824,22.02152573,3.708049601,2.459789244,11.59253924,9.409538886,6.306667946,24.87501242,23.9879134,2.743618134,11.81785889,21.92739994,13.0379074,9.062184571,4.002337786,26.05003493,5.736460404,13.86521936,8.269187134,3.309414991,4.844036762,3.64101778,1.33400881,1.21540695,22.36228844,3.801954208
11.96,318.2558803,Allopregnanolone,C21H34O2,HMDB0001449,12.34779276,33.34841125,45.37567548,20.03136421,16.64788256,74.49677067,12.73470542,70.60356802,56.03342684,52.74551079,51.34804869,43.93983142,45.68069241,77.4443996,48.11082464,38.89888207,63.16549169,93.09005967,93.07040422,79.67900559,129.1198692,66.60496323,150.1325893,14.85306598,10.87865691,35.83451776,32.07362954,12.55348723,68.4463586,9.621216519,77.42432552,64.26194395,27.73446308,4.093033115,30.03891142,23.64429589,50.22775889,70.39102011,13.65632859,23.73659649,22.01589629,94.84195277,54.08632796,29.07622603,17.31594652,1.656835355,39.45224245,17.88958555,2.570311308
0.895,320.2351449,"11,12-Epoxyeicosatrienoic acid",C20H32O3,HMDB0004673,62.98832483,60.96780894,68.2247771,67.81624557,72.69979621,69.11526614,70.99807949,83.51970376,61.70376269,68.12258036,65.09947232,64.9884954,66.38451899,74.52527807,71.78014988,76.61046284,66.6827121,58.7718072,74.88919246,64.22623427,68.64019147,70.30232547,58.893522,74.26728465,74.06928162,72.15424387,59.39683578,69.0227735,91.01892652,66.08565739,61.29351298,57.95732427,61.7484635,64.41158303,66.62211281,56.43698935,87.1860418,81.05516011,68.10193937,59.35907512,54.80778202,63.10065047,58.00365226,59.5484489,78.23545462,64.1080369,65.16537268,59.77310898,62.64835223
9.861,323.2824294,Linoleoyl ethanolamide,C20H37NO2,HMDB0012252,7.830816052,35.61379123,11.79044131,5.695333538,25.55702355,14.14631485,10.80990463,15.5878133,11.1810949,6.229148546,2.831704574,7.640909372,3.93659226,6.389753987,2.55969475,6.958100869,15.68294447,3.311666077,4.850607613,2.870692821,1.624442688,4.245480504,1.299447173,2.261029081,2.232667407,6.205000321,8.062869017,5.357313927,5.600446626,6.011497948,8.127006654,6.531612518,9.020699379,4.25866668,11.27794932,6.080570216,5.529320289,16.61568877,4.668853641,3.640696028,4.930201911,9.431192729,7.007028123,10.12641813,9.682178526,5.355060537,6.564543085,15.31675251,4.828049852
3.746,324.2089301,Etonogestrel ,C22H28O2,HMDB0014439,8.101949338,9.672023512,18.14702698,26.18979314,12.11826819,6.679229671,7.190253368,5.599481366,4.190602129,34.24463977,33.93524704,9.988830185,8.086333298,0.755329785,9.789840511,6.399063761,6.333105065,9.865208948,13.52077464,6.004404441,9.30240924,23.26547841,38.20905084,11.13003619,6.204896925,19.87359423,15.39730594,6.307285765,7.348545883,12.24161764,7.003212472,8.939441921,19.92809919,9.841054751,12.30521897,6.313093947,9.849697059,2.649076644,14.08981812,11.18455632,4.42004374,10.4616281,38.82786958,10.25797821,27.67269062,4.399858348,13.52920434,16.83175019,5.651477795
4.41,325.2253085,10-Nitrolinoleic acid,C18H31NO4,HMDB0005049,0.184065,0.112855885,0.123902108,97.26575207,0.134090333,0.116118127,0.13205014,0.122510121,0.17078794,77.62936555,73.24573285,0.132182493,0.141575378,0.165650149,117.3828443,0.156046704,0.151534847,290.6501301,0.13885246,0.127499495,116.4943271,0.14640098,0.118264613,0.126089147,0.155550428,0.162203351,21.02021479,0.157287138,0.153850543,0.167012014,0.148606509,0.139325432,0.320279147,0.141827382,0.148876177,0.145644442,0.149987501,0.15775341,0.156579104,0.153463857,0.128815673,0.164830768,0.147062646,0.155453309,0.160036024,0.17316036,0.154948192,0.152637084,0.156375023
10.592,325.2980795,N-Oleoylethanolamine,C20H39NO2,HMDB0002088,4.71027047,22.24209895,10.25771019,2.643721352,14.65917461,8.855781045,8.078821413,9.239415252,10.94438306,7.415077178,5.685651175,7.17439113,4.036108018,8.751166418,5.762365508,7.273871512,11.08466178,8.862182329,5.386106944,5.93248671,3.383438823,5.031343735,4.356900513,4.542059549,1.988365172,5.536691882,5.90046266,7.852557443,6.984832858,7.201810047,6.87581587,9.873682821,9.234568198,4.37592434,9.603427924,5.491354073,5.621386988,10.82137329,5.697269419,6.276157563,6.460808574,7.121645962,4.683813428,8.3595859,6.524122983,4.577413437,4.922142465,8.666724756,5.263042727
9.332,326.2245802,2-Hydroxydesogestrel,C22H30O2,HMDB0060719,8.427881988,49.69153886,47.0807128,48.47979804,11.66173556,82.57433947,8.309143007,30.22875432,15.1136787,0.314588813,0.293672081,0.320896213,0.262469314,0.316451451,0.342203597,0.312208544,0.291656636,0.332015246,0.263097582,0.282156239,0.299992855,0.38157962,0.271654439,0.345491884,22.73703235,6.886989967,3.351497401,20.34909476,11.04437234,12.50088209,19.5611846,15.74088934,2.633541664,8.745712952,18.75416303,12.74591115,8.808134221,3.931349998,19.88452319,4.768814318,13.02586957,10.03886002,6.343984484,6.976076779,5.602875758,1.148270449,2.363318572,24.66680771,4.375144432
1.529,327.0954165,Acetaminophen glucuronide,C14H17NO8,HMDB0010316,2.3185922,2.544116616,507.5674073,733.0730818,2.339373271,2.243911642,181.5348659,2.203768842,3.194210957,1.726516715,1.950392808,80.66159767,43.61601198,1.932932162,2.237667576,135.7057176,2.42624872,94.87235169,2.076560437,2.455791222,19.07841831,2.444083243,1.770744618,83.4179336,2.523632436,3.556739696,3.661966899,2.168986042,2.225757933,2.7353484,2.32498498,1.714382517,219.1415165,1.735319415,3.193184452,2.880376885,1.967468768,2.007067168,2.212099934,1.930398423,2.994860736,2.792611076,2.028927124,2.221512123,2.846122307,2.782795524,1.967951374,90.01015826,2.686415763
10.652,328.2402303,Docosahexaenoic acid,C22H32O2,HMDB0002183,32.02506119,54.65289971,43.69089844,20.2208876,19.74447538,38.35203476,18.5450196,45.68986827,17.28772553,11.72154643,10.20789724,12.79414225,4.917891283,8.025232745,9.285441375,11.13042281,12.44391848,14.24497872,13.52694153,11.46539311,5.030554697,9.415919952,6.5619684,13.29542049,4.471810817,8.056241104,9.404033026,14.62834438,9.302066322,23.8427545,12.30520049,14.24755419,12.22910654,5.89883964,13.04153492,7.555462383,8.554583758,9.533282997,6.939795799,6.6727705,13.25483804,13.33911529,8.91665408,9.696019425,10.60803682,52.33175923,13.78561721,12.99060757,6.265574953
7.702,329.2202231,6-Keto-decanoylcarnitine,C17H31NO5,HMDB0013202,2.38478382,7.259095071,18.24598882,30.65809602,5.694728944,1.582220754,2.775509682,3.41036128,1.798872275,15.92794858,2.403930878,10.76549378,3.122890654,1.367388929,6.616431507,7.582487982,0.520865757,1.00106641,35.26488744,12.92915684,2.648691854,2.571980752,3.975876139,10.79185442,2.676751008,10.46600265,9.866693646,1.713731075,8.31191317,10.21346465,11.40763527,10.90855429,10.468699,25.03858229,12.31078808,6.972217024,6.191422533,4.274023205,1.817233552,2.059286421,0.763877036,5.468422913,4.966083428,1.987034171,1.919203066,16.42299533,1.038784649,12.06624112,10.03262741
6.555,329.2566086,"4,8 Dimethylnonanoyl carnitine",C18H35NO4,HMDB0006202,54.55767761,166.6335965,166.0478285,791.2856838,18.31534506,18.73599192,293.059207,10.09237835,10.51802746,111.9270456,49.46380823,43.74881926,4.296046383,45.38280448,62.30775872,5.71730272,6.441810107,41.801256,32.68975027,56.48131245,33.45190424,55.8369042,7.078933192,81.65012785,4.663080745,32.89187117,45.31512169,92.50266578,105.4980206,88.94061902,25.15716909,18.22183247,95.39526508,2.516619727,4.128050986,6.127335228,21.00708969,7.679794765,23.87892112,5.560628792,4.964490986,7.839644365,5.861689095,52.47894369,5.103444064,23.77112821,75.20391557,52.72548819,3.806261975
5.097,331.2358732,3-hydroxydecanoyl carnitine,C17H33NO5,HMDB0061636,18.98809,43.7500774,46.12783571,37.48522683,39.19088074,32.50948854,62.64693492,43.72960645,27.66500039,16.97898394,26.14303362,22.86521635,21.76771131,36.98436053,19.14824301,8.184761462,29.476803,41.02049136,19.28285539,52.64592384,13.33432155,20.71689658,14.68812956,22.87925067,1.870021573,6.162296431,16.07894966,25.5133228,20.51954895,32.49424889,8.500576828,17.75321893,34.38687538,9.14297985,10.03789687,8.524260044,2.724420743,4.055227028,11.58863704,11.47206123,8.251455617,3.414553255,3.324952034,28.64254394,3.274177552,24.22696143,35.03448706,24.3260163,9.160879846
8.561,332.2351449,21-Hydroxypregnenolone,C21H32O3,HMDB0004026,1.251121347,44.42265366,29.23398681,54.97976604,4.354931695,97.19644448,2.704249574,30.14177301,20.48741659,0.849931437,0.820920856,0.741903251,0.904207491,0.906639464,0.937175373,0.797819666,0.813338375,0.90112068,0.855091995,0.87592554,0.950312796,0.980473073,1.001669648,0.927172219,5.195123054,4.045660004,5.324518516,16.81355434,26.47075219,4.359292864,69.81398136,54.82327376,5.305636888,4.140681594,34.211903,16.04801471,15.86705852,8.806553517,17.38425286,4.015134402,42.2554285,18.26669398,9.220040886,9.728464225,4.132769892,0.909428429,1.723078567,19.25806672,1.069703957
10.074,339.2773441,Oleoyl glycine,C20H37NO3,HMDB0013631,12.90810976,17.25733534,8.634478738,12.43064444,9.26320475,31.57787848,17.25563078,17.32716806,25.16249651,10.44932163,8.845784687,14.41025298,13.3361882,7.287207478,20.63162646,18.40520726,14.35308864,21.69309791,13.95405237,17.67323556,23.57446247,7.815709394,6.143623926,17.25265674,26.51483134,7.685365443,18.55585863,18.11783604,9.355545321,15.0229868,22.43327926,11.8016106,19.02940822,11.40954513,14.08364856,17.96942375,8.964811045,24.63597349,23.81536773,7.471136712,37.25067319,12.58910892,6.585973497,13.44266855,8.781785344,18.32521609,20.00911367,5.356249713,9.626329138
13.972,339.3501151,Docosanamide ,C22H45NO,HMDB0000583,50.26576518,52.45890767,40.67672076,26.70413316,68.20581617,55.55124561,46.75164073,61.82936684,39.29405014,45.36889591,73.15548173,53.64533366,45.42936392,41.58494861,41.4563103,50.33795581,36.8257586,41.71099567,40.73614743,40.74058441,60.7194022,70.82012795,75.7575778,57.55117646,54.17984612,55.49264489,37.43698419,45.88984086,49.19379559,80.61176691,67.3593934,46.05988632,44.2423001,37.87474539,60.90277495,41.59144464,42.06827854,39.82714309,45.79963368,67.90955712,21.09452755,66.52433116,50.03815144,64.96951274,61.7170199,44.59453344,44.91171016,51.49291782,43.15755867
6.768,341.2566086,trans-2-Dodecenoylcarnitine,C19H35NO4,HMDB0013326,22.59704161,51.79829814,93.51828301,121.0673228,103.1186295,66.32763054,142.5159297,91.82179049,16.20787478,49.19556174,44.40533889,28.51293123,13.25005117,43.35485908,34.11103761,4.724136075,25.44955787,85.25312957,51.81418288,218.5236019,29.06800715,31.58637358,14.49537781,63.18968007,6.214076814,15.45959336,35.66896738,54.47231296,41.93082652,57.09844771,23.91726951,36.28824661,80.53833764,18.29403045,23.18750348,13.64494612,7.927782875,9.0252247,27.93958835,78.81891587,36.06162234,7.922614942,9.208585393,48.24868203,9.056082269,59.35618796,48.39092077,43.46443441,31.7556523
7.828,342.2042387,Monic acid,C18H30O6,HMDB0061154,0.32513381,0.309369823,0.330410109,0.380359247,0.343520293,0.348686784,0.340320741,0.326164835,0.328285651,0.33709828,0.33326006,0.311893082,0.333499741,0.359710965,0.360878852,0.354281349,0.340509367,0.317553216,13.47023379,25.5297637,4.592031197,17.12120652,0.276307978,62.85837771,0.392174138,0.394683167,0.400965978,0.357718598,0.430563033,0.363585306,0.320449854,0.337665898,0.357650057,0.354103806,0.373280642,0.346845288,0.357533983,0.354969347,0.360273766,0.347157607,0.288285603,0.35200088,0.373801753,0.364983513,0.387283259,0.442437945,0.414605797,0.402567627,0.381283212
6.91,343.2722587,Dodecanoylcarnitine ,C19H37NO4,HMDB0002250,4.190603811,19.40028398,37.78887284,113.8758704,1.168123009,0.348003905,21.43601495,0.334152559,0.548581458,13.83724533,4.409662517,4.326229597,0.876550837,1.528993521,4.442314265,0.676436111,0.275425157,1.841291112,2.739584571,2.810501547,2.251700028,4.824494448,0.303562224,5.856873229,0.309486475,4.556625967,3.164591056,7.445598403,11.65040898,8.702334735,1.685003141,1.191410743,7.25314522,0.229948035,0.300637,0.401226259,2.794451776,0.570969241,2.808147138,0.311697719,0.415925048,1.452903883,0.62752773,6.65353867,0.84479162,2.043726296,6.719898237,4.251786129,0.258497112
9.031,344.2351449,Testosterone Propionate,C22H32O3,HMDB0015489,12.48717262,0.248645101,0.291764835,1.585756246,4.78853103,0.276239956,0.552585663,1.195481836,0.269275337,0.280995225,0.285001504,0.244725308,0.331493935,0.30275324,0.292214617,0.272886473,0.257341919,0.350603362,0.310445439,0.302105284,0.306647797,0.303829477,0.278819961,0.326664005,0.316803728,1.10662218,0.315827366,0.301396642,0.310666522,0.270834111,0.298448692,0.256001364,1.850490243,0.235015322,20.3006945,0.297260928,0.30212399,3.844986915,0.268180002,0.290822664,0.205908747,0.276106505,0.603012548,0.258820432,0.301714737,0.279799295,0.277402781,0.277902242,5.790546052
4.024,345.1147122,Omeprazole ,C17H19N3O3S,HMDB0001913,0.151201632,0.106318016,0.106138883,41.12328318,0.128225399,0.115515431,63.80698015,0.110540463,0.123683769,0.129653216,0.124718524,0.108625256,0.131794635,9.063997688,0.148568225,0.131235629,0.137344458,0.126704775,0.113206331,0.11749143,0.140333262,0.133413874,0.09582578,0.126567871,0.146947732,1.176603217,0.182930584,0.15300029,0.133479706,0.143187974,0.106709437,0.116029275,0.151119647,0.128714535,0.131635818,0.127955865,0.136822253,0.139008744,0.146307964,0.137585276,0.126414853,0.140868704,0.136402017,0.128767816,0.137194214,0.167916176,0.158496301,0.157403315,0.168319583
5.931,346.2144094,Cortexolone ,C21H30O4,HMDB0000015,14.95646712,1.933877023,1.40668538,3.786388185,1.459912377,17.90966219,1.602164244,1.717060806,1.072047875,2.171832782,2.028640182,1.053844548,9.225868814,4.888155612,0.563330735,0.812889377,5.371470445,5.737314403,2.037319749,0.45704598,0.926227527,1.6490899,0.914092428,5.581897145,1.38138918,3.205644166,22.85424335,0.567694896,1.027181028,1.766019518,0.930572392,1.446750538,3.019797288,1.292351069,1.51564872,2.337409885,2.60882467,0.702174537,2.169110927,4.190961498,0.779983583,1.649060106,1.477073505,2.249236827,1.399531621,1.681617001,1.675174385,6.021875234,3.66887221
8.414,348.2300595," 17alpha,21-Dihydroxypregnenolone",C21H32O4,HMDB0006762,1.934605855,18.83946881,21.57898347,45.06022851,5.256660512,38.96456889,2.81202039,26.16239714,14.52636175,0.553787547,0.573513794,0.480812037,0.586141122,0.844865146,0.576959637,0.576269165,1.292266424,1.13620361,0.872686411,0.591212726,0.914223749,0.606358916,2.275534243,0.589649647,6.769304046,4.191259217,5.166629997,9.069820323,21.44352222,3.697993033,40.06311406,27.5875714,5.922006014,4.909911991,23.17420577,12.67332176,12.57636299,12.37485097,10.67856996,3.464269055,30.16188656,18.53283025,10.98259306,5.734231112,3.919456079,0.662631204,0.944498529,14.46547139,1.336363327
3.832,351.1582916,Tryptophyl-Phenylalanine ,C20H21N3O3,HMDB0029090,35.47516419,39.1698035,6.891101135,44.63221937,45.05872028,62.12170748,21.47946269,15.55414052,12.93121915,22.17346891,26.42620373,39.2677814,33.87250304,18.15486147,15.22256794,27.88173901,7.979242678,4.796880431,17.4207511,8.862811168,16.56374355,13.15407693,3.480860089,11.17698577,20.65649948,41.12610846,32.36041457,35.08263866,30.26741303,34.02255615,19.17834728,33.62066171,22.86455667,13.9378254,24.65206085,34.77805893,48.43015458,31.67481682,24.90841596,25.03582311,21.91565251,11.27232268,19.25410941,25.7683757,24.86024215,17.16925643,17.83137638,28.72836703,23.97397325
3.12,351.2174597,Sphingosine 1-phosphate (d16:1-P),C16H34NO5P,HMDB0060061,21.81166448,0.512448167,0.871232855,0.501072958,0.66309052,0.511617338,0.517609052,0.513459007,33.17043675,5.280291426,12.11220876,17.90347646,4.394479348,22.51601022,11.75808908,7.249165373,20.95136802,12.85382296,8.778930076,12.94594364,4.658209001,10.96101636,0.963424928,3.349349845,23.21654636,16.69060336,30.91827753,10.86151553,18.60319582,23.65064828,14.30835661,34.25706864,17.29993117,11.40343707,16.66530848,19.17567818,27.10620762,9.494159608,27.65864445,10.68341963,42.50874747,20.93263609,7.172637013,9.220928259,29.49444682,37.88291016,33.27421765,11.78194976,26.61629631
10.47,354.2770097," MG(18:2(9Z,12Z)/0:0/0:0) ",C21H38O4,HMDB0011568,3.543262136,44.80048328,25.31117358,4.62996905,31.57638788,16.65865349,45.04551389,10.03222173,16.51325682,4.23133864,4.673612461,3.791680659,6.364994848,7.518697756,5.62445161,7.058790046,10.07748274,2.653044137,4.504437388,3.885076034,3.648127869,6.840720495,3.551136521,3.280868838,2.336081285,10.68455771,11.1484438,10.59129121,2.889588307,7.539560124,10.54448158,11.26179871,2.188549468,4.805158931,34.81806969,44.14788974,39.43421755,34.5415829,3.633290018,2.800539205,5.482393142,8.67877795,5.070251395,14.95416719,28.71184108,2.481377134,5.724142712,25.35320001,14.6252439
6.397,355.1759888,LysoPC(6:0/0:0),C14H30NO7P,HMDB0029207,0.213799917,0.203746807,0.204759929,0.181062578,0.241428374,0.225344721,0.214594664,0.198960358,0.234453027,0.209849618,0.22239811,0.1851906,0.226165559,0.234967556,0.229847829,0.20881871,0.231787011,156.4690055,0.230221676,0.222360399,0.222300681,0.209298257,0.188165731,0.215776545,0.219209681,0.243229291,0.227378497,0.21819734,0.214848603,0.224660168,0.185640551,0.185796252,0.21273105,0.200648937,0.212081203,0.222224594,0.219507461,0.219391733,0.193685875,0.236711571,0.16317948,0.212212706,0.224792103,0.219906875,0.196358879,0.273272385,0.214516538,0.219416611,0.218511279
11.162,356.2926598,MG(0:0/18:1(9Z)/0:0),C21H40O4,HMDB0011537,10.90636994,64.94147699,56.25379569,6.952695792,38.40564069,21.28809503,62.55083855,15.96080857,28.9429641,13.37549394,16.8826978,7.174051821,5.704076858,10.8895817,14.16022463,17.47193265,13.3128747,8.083295364,10.50092966,18.46025936,18.77788075,19.15484473,8.4317,10.79535883,10.45258752,9.727442137,18.46828658,28.31394752,11.13609646,8.219232809,10.73878886,7.171597117,10.68994158,10.20098761,36.4689707,45.65984816,45.87914576,57.13472996,9.867685313,11.35979743,4.759898393,15.51478064,8.708421412,18.51979059,28.10626603,10.25898055,6.409136511,24.87069014,8.635550869
3.652,357.0767857,Indomethacin ,C19H16ClNO4,HMDB0014473,0.204835883,0.112827041,0.153931676,7.161982116,0.135280606,0.137157919,9.278488118,0.130171522,0.199188765,0.155984942,0.167077983,0.146594538,0.176554572,27.918528,0.179371113,0.186536609,0.193516488,0.151961635,0.148983222,0.14624915,0.169043033,0.158187421,0.131536822,0.172119677,0.19372525,0.870278408,0.223073496,0.206042477,0.187939234,0.193653044,0.169539096,0.180973205,0.191196646,0.17971169,0.164946687,0.167513409,0.192391038,0.173266119,0.202214216,0.197889256,0.163775316,0.21983347,0.155364706,0.194701045,0.18863714,0.252771757,0.215912024,0.210496026,0.225866517
4.905,360.193674,Prednisolone,C21H28O5,HMDB0014998,4.828617518,4.91694001,5.143399214,11.63846978,7.049806807,6.263336898,5.30191993,6.641861225,4.651438222,2.001475737,3.79940735,5.95063708,4.130090807,6.718758868,5.662635469,5.844770809,5.626980815,6.847394673,7.026883601,5.989975859,5.865380573,4.813322445,5.374256272,5.208916322,2.246935595,5.004754395,5.577786691,7.648391741,6.651587961,5.320313329,7.67168404,7.903730456,5.460511076,6.230646501,3.726557915,2.261636037,6.219680338,4.431258397,5.356222535,7.287921105,9.844408886,1.919381728,5.495863453,4.839170023,6.889672919,9.940172078,6.64799518,3.714575369,4.08113344
4.868,362.2093241,Cortisol,C21H30O5,HMDB0000063,18.55718781,32.02686024,60.28896881,108.2994676,35.94928886,41.94129932,39.67089306,36.40751798,74.02035415,13.1411727,25.97284138,23.27481749,24.5219864,44.81289703,28.61829094,25.97600465,31.45561661,43.86856513,40.07865493,48.64222207,41.36265115,48.80411606,41.79773613,34.06202029,14.58362151,17.39921618,33.32885647,31.77920884,39.15905179,26.69137403,35.36364654,32.95592195,19.70870094,37.17809043,38.03201015,14.40757498,25.0466354,20.76356825,65.56941269,48.44454348,42.65772041,8.487122408,48.27894033,14.43915543,29.92113087,43.72974894,22.69343381,19.9128204,30.40941836
3.774,362.2457096,"19,20-DiHDPA",C22H34O4,HMDB0010214,26.46213671,8.781337045,14.50673108,0.324656017,0.189504797,0.211959098,0.120225512,0.122040291,25.7025274,10.15970385,9.409030547,8.725674753,8.419937797,18.3478877,7.23876338,12.85097528,18.66868695,8.062332595,16.07069456,20.18862533,18.43023424,5.169030607,1.264823403,8.716676076,18.63641207,18.7268874,27.08159988,20.64013421,20.31286036,18.67838471,17.26105423,31.9476585,21.41359795,26.55946658,20.20066975,16.02571739,25.05747815,21.94215555,28.64933752,24.87766787,35.98597431,18.18355456,14.66707119,21.20954934,27.1705687,49.81355038,53.44732801,25.46373431,30.73330041
4.176,366.2194948,Drospirenone,C24H30O3,HMDB0015467,0.298349117,48.95645461,69.9613591,0.172698899,0.237938516,0.23131406,0.246391346,0.215861788,0.329175716,0.270526417,0.262703444,0.223933496,0.262540628,0.2871505,0.289310355,0.269208624,0.281585256,0.256489072,0.239681468,0.241965254,0.31060346,0.270365578,0.202094863,0.294455648,0.304862784,0.291018402,0.314632542,0.313560363,0.290437648,0.325620745,0.255257536,0.267079901,0.329044582,0.262123762,0.264293528,0.255811114,0.76320655,0.279374891,0.286740326,0.30758322,0.257157955,0.306093364,0.26190174,0.295334196,0.306504079,0.369923087,0.31184095,0.311198825,0.30303684
3.444,367.1532062,Tryptophyl-tyrosine,C20H21N3O4,HMDB0029095,81.03378698,0.128568581,0.12515872,0.115511368,0.11949598,0.142368857,0.123632744,0.116388516,1.523481626,0.149811952,0.153585526,0.13150538,0.149351604,0.171181786,0.171104407,0.164370503,0.181293261,0.137393122,0.119672964,0.133641306,3.408784752,3.157865599,0.080521903,1.524689264,0.191258779,81.72954878,187.3541911,0.187132246,0.169163209,0.201713728,0.163804625,0.186307145,4.672421673,0.176996568,0.170400847,0.159004333,0.169918625,0.186525908,0.198291985,0.197187432,0.750108693,0.203146823,0.163748791,0.190843152,0.192957525,2.184163888,0.237994938,0.204225202,115.2824915
7.229,367.2722587,"3, 5-Tetradecadiencarnitine",C21H37NO4,HMDB0013331,30.24181093,93.99902288,98.27138384,102.4505343,142.3343066,90.04948033,53.96936555,130.5856153,61.0016406,77.89162041,46.04466563,51.86221085,27.7758213,110.0977621,33.29028027,8.718393264,52.97652969,82.38840426,68.75693348,209.1427518,14.13408927,68.05398478,26.31892155,59.44017166,6.075206152,25.00528801,87.34102678,75.51593981,53.65961264,84.43704869,45.49956606,72.49478287,83.01307839,26.17502071,41.63451088,57.44568278,9.13150316,11.72780811,33.82033603,47.90742157,59.52994496,25.19902179,22.04738964,66.26029042,9.843583327,126.5698729,72.31016628,68.53624005,38.52818065
7.781,369.2879087,cis-5-Tetradecenoylcarnitine,C21H39NO4,HMDB0002014,47.11038992,102.7972539,143.0108654,147.1265903,209.1516386,127.7163015,122.2741748,219.6446191,70.35793651,82.59022986,101.1869252,97.6805463,46.81697103,128.2594288,62.92900003,24.82257269,82.34945559,204.8698926,92.20485864,401.0663475,33.05465682,67.16753306,30.84025362,104.1822653,13.13340368,52.12051703,102.0182871,137.5970974,62.68310248,103.7991709,57.11561323,110.635585,118.8110062,29.45624947,71.88427409,67.39398377,17.3264965,19.96019365,35.7780914,90.28435663,78.47817614,23.23834074,15.78581025,89.91396729,13.96672461,99.49535749,109.9219713,70.95403812,56.72515472
10.306,370.2355388,Thromboxane B2,C20H34O6,HMDB0003252,1.124668212,1.153437385,1.124964465,0.825291156,1.08965549,1.069462712,1.445174496,1.215167197,1.122689511,1.320405884,1.393802156,0.894369862,1.357007463,1.562555564,1.045459055,1.259390943,1.351919394,1.122940741,19.69764258,45.3699853,8.198731015,54.67005228,31.81847091,186.1812038,1.250699369,1.266354161,1.12833632,1.193725628,1.363509339,1.630114467,1.113508948,1.086874439,0.992771938,1.201155746,1.373467403,1.038971241,1.208226927,1.095625428,1.113145211,1.089312185,0.635438822,1.31442054,1.176140762,1.313196277,1.341284657,1.235986628,1.244943042,1.405407562,1.038822935
8.325,371.3035588,Tetradecanoylcarnitine ,C21H41NO4,HMDB0005066,25.30451642,38.80363796,63.22139215,42.34290475,55.12495567,54.34036981,54.25420664,86.98839775,42.72687571,37.21648671,43.54531656,43.13636518,57.87671614,36.23560868,25.56728913,28.15590303,45.97741512,65.75794027,30.31040194,59.14568313,26.5657963,21.10489077,41.33906324,42.06737601,19.7817705,30.03695167,41.46981111,54.36950963,30.52423326,36.50830909,26.4084151,27.70998524,53.93807269,16.39422876,45.90240142,45.63042746,10.38423575,15.88242158,21.15014237,39.53956306,32.00856164,25.78311924,12.3911098,42.26628403,16.30806267,33.98021983,42.36035155,20.20596256,27.39627996
6.515,372.266445,Cervonoyl ethanolamide,C24H36O3,HMDB0013627,27.73427226,8.017556854,17.9310143,143.5721318,6.122328657,11.92311747,4.832611912,14.0065817,3.660677105,8.620024695,14.60463538,6.339243317,3.284019176,2.428894133,12.1980339,3.036024809,3.473695615,5.457116434,10.14285153,6.627078588,1.922161713,7.764388092,16.79149174,10.10571872,5.161042748,22.48588034,217.0974894,16.08269624,5.852228505,5.214749381,5.679426016,9.131446124,5.160769185,174.3322878,169.25391,15.70397983,6.761125612,4.5540767,112.9443051,5.265064215,337.0237064,18.28885431,67.8338243,14.93958604,133.6916768,37.02298304,3.470231097,589.7474296,169.6580369
8.082,373.2464379,Dodecanedioylcarnitine ,C19H35NO6,HMDB0013327,0.289839144,0.271295608,0.290124136,0.249510364,0.328440417,0.310494624,0.317459426,0.31172683,0.308397576,0.314112148,0.340269071,0.283886841,0.304484863,0.346565906,0.349012453,0.314534625,0.302208899,0.298639161,17.54179503,27.94664675,6.516219904,33.57132515,1.590240359,121.5743101,0.344827679,0.341224237,0.319918909,0.336291398,0.360156846,0.359100897,0.283203797,0.286741855,0.323007794,0.303852885,0.323297067,0.322352009,0.337750129,0.33243735,0.326114366,0.34152705,0.245698663,0.327143632,0.328608296,0.352790026,0.346128897,0.354494972,0.350798744,0.362046168,0.307250873
7.858,374.2820951,3b-Hydroxy-5-cholenoic acid,C24H38O3,HMDB0000308,213.3203633,1.228679198,123.7782986,855.4959658,107.1413016,353.4243274,86.71649446,144.1200531,212.8699489,25.37426558,123.9254778,137.4206445,131.3505755,87.5595067,21.14172914,32.0696359,39.34238089,39.48979344,125.1445544,7.190304598,99.14405749,175.1103982,48.12678378,26.16433718,76.83564708,106.6924379,674.340145,99.35127126,27.55757764,134.7367703,38.008914,19.68509287,61.26685658,341.6537145,440.6238924,91.03699985,61.32744747,64.56798617,181.8516454,29.59952466,91.34835211,57.31576174,116.7204879,69.24003864,158.3810205,138.029559,127.0104264,190.7849702,229.3948682
4.588,376.2049876,Desoximetasone,C22H29FO4,HMDB0014687,0.385932541,1.42582151,0.603835605,0.296637154,0.387466942,0.369305087,0.353200609,0.338865199,162.0460564,0.38671702,0.390289153,0.35548182,0.357231752,0.425348662,0.439364373,0.395126083,0.759728213,223.6197111,0.356470858,0.367204368,0.405759987,0.369494625,0.26820573,0.392014928,0.409961479,0.432190472,0.416358011,0.416970455,0.386912498,0.408154353,0.329886364,0.360052213,0.414513216,0.367368955,0.385467286,0.380387811,0.40818215,0.395332078,0.405165669,0.396618107,0.36347564,10.39560387,0.395286362,0.395197773,0.429133526,0.445956966,0.404464381,0.410474786,0.41160269
11.351,378.2770097,"MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)",C23H38O4,HMDB0011578,5.104231808,5.777499784,8.567071803,21.75692437,5.980917982,6.262993052,4.48901031,4.963773371,4.264612537,5.08971068,4.438608931,4.907098506,4.695448766,3.816798097,4.120037372,2.315537122,4.826797786,2.788330413,2.22471834,3.901153305,1.67316088,4.314088511,5.078388209,5.87361542,2.773640531,5.316350459,5.454914613,1.521288853,5.216659414,3.304117307,3.347466636,4.096558751,8.397791316,2.345869455,7.803408898,5.183672845,3.605521513,2.911748422,4.233880472,4.549631544,5.539396823,5.13584445,4.315205523,3.093972211,2.164875326,8.478522887,4.167121998,3.260432824,3.773933432
7.919,379.2487598,Sphingosine 1-phosphate,C18H38NO5P,HMDB0000277,106.6742186,97.07796566,117.3629156,36.50387197,38.84643702,43.66097462,44.59610402,35.24999826,210.2494985,134.0000946,109.192656,127.9066682,174.3677302,91.02015573,115.2934058,102.5440406,102.4465324,50.49677458,101.6610419,67.56248632,90.62528216,133.9790572,162.5138386,79.21489715,89.88491716,73.99900947,85.43393302,139.0282748,122.9889046,215.4566118,94.60444713,153.9566662,190.2456457,88.526208,108.2611426,180.4201973,83.35101836,61.16821595,132.1981397,94.31391635,166.0562731,171.5155555,123.9394964,84.51887838,73.5409161,85.34011197,72.37287564,110.4089762,133.5756812
8.171,381.2644099,Sphinganine 1-phosphate,C18H40NO5P,HMDB0001383,12.28733591,15.68650806,14.16055001,3.088954862,5.230735905,7.609210298,6.234325518,3.556553598,30.59912698,27.66638156,20.82240352,19.31669809,28.52988055,10.91366597,15.5759856,13.04921698,12.81913391,7.283466639,8.648905401,9.806207913,11.00541646,22.5561485,22.3278508,11.59069342,16.23189972,9.391881547,9.103973262,15.82634627,17.85190573,25.08930766,11.36205769,27.68269667,21.61349822,13.32284011,19.56366353,26.48886071,10.10871597,6.898597424,27.96458392,10.90734914,24.09393283,27.78414304,11.38435284,13.69189323,8.308030031,10.26222234,11.38345421,13.27396204,15.62895933
1.055,383.1077125,Succinyladenosine,C14H17N5O8,HMDB0000912,0.727124924,0.603512292,0.624301654,1.168697397,0.754360822,0.728600659,0.527792363,0.478987685,0.817670648,0.658858772,0.728573899,0.598987697,0.739052881,0.618786817,0.559247244,0.738699535,0.80210342,0.737038202,0.475910199,0.67365881,0.685193825,0.760677633,48.76281239,0.641714775,0.487248917,0.784475874,0.860592578,0.755073705,0.471378785,0.708127165,0.57855026,0.51530238,0.467668266,0.412818679,0.521846752,0.624333549,0.644309505,0.643796701,0.64854937,0.688277838,1.021326584,0.653051027,0.562515546,0.568698898,0.669113162,0.983382553,0.598422725,0.597277996,0.590240707
3.436,384.2300595,Ethynodiol Diacetate,C24H32O4,HMDB0014961,30.41676069,14.25723247,4.790484041,0.115865376,0.1198622,0.142805176,0.124011642,0.116745212,9.099919819,0.407852425,0.15405622,0.375555762,0.348641864,0.181148453,0.38261047,0.458135707,0.181848872,0.137814191,0.120039726,0.747570786,45.84932799,73.0893818,0.080768679,13.09607926,14.69351965,48.21176359,48.10610548,0.939620371,0.187743274,15.97179476,3.658381044,1.732855557,17.85343263,10.82319294,0.605701153,0.226630228,1.072986593,0.428310405,0.530164779,2.988945942,6.765521078,10.92728103,0.973117558,20.99490531,15.57012008,30.40071916,5.897311496,13.35498384,49.85344788
13.354,384.339216,Cholestenone,C27H44O,HMDB0000921,4.0496776,8.028936718,9.62806076,2.674349782,7.623100274,13.46183951,6.743599663,11.27621048,10.7754259,3.067396984,1.046107014,2.709436868,1.912622198,0.561698825,2.930258434,1.684143045,6.667579962,3.763550865,4.387750642,3.104904055,2.251745675,0.725283154,3.248657582,4.435997168,9.579720895,5.837757495,4.389824065,4.574077173,6.672012528,8.75921105,3.283542888,5.05061215,5.372517776,12.64165503,11.14383343,6.203438545,6.344202033,10.41610985,4.58848681,5.349477977,3.84900935,7.630435389,7.265525595,3.51506394,5.327362547,7.032768769,3.073430807,6.234817518,4.354555223
6.962,385.2828234, 3-Hydroxy-cis-5-tetradecenoylcarnitine,C21H39NO5,HMDB0013330,5.014082102,6.878437359,12.95897877,22.7057492,2.129452306,8.405082235,14.00976308,7.198109971,2.917873365,3.936083012,8.868794552,8.34581102,3.735715028,3.800000745,5.683457487,2.783771138,6.719376639,10.95326557,3.870137136,3.417757583,1.994070433,3.112861699,1.34907572,4.771023331,6.515837349,3.641411975,21.33312487,7.348264286,5.132506844,5.381121332,3.783502935,1.66277572,4.732560147,1.823845703,2.145940279,3.112093551,0.743952518,2.524570258,0.66674992,4.954098931,1.846085954,1.318726252,0.325039223,1.772414181,0.857357275,2.922177184,3.535826935,1.748840822,2.093310604
8.556,385.3192089,Pentadecanoylcarnitine ,C22H43NO4,HMDB0062517,15.67501364,18.16373951,24.95161491,78.67251158,1.864795732,1.583633269,66.36407687,3.183002205,1.469729759,16.62121335,15.82639024,5.554345346,0.700911563,4.880946144,29.88154275,2.465472412,2.688394114,6.828640821,6.466106329,10.19974222,5.279162978,9.978761182,3.091010077,14.73471535,2.462980962,13.56100354,12.18614943,11.12779249,41.34096015,20.03039338,3.421848477,4.096845967,27.28541213,0.833618596,1.366395442,4.752003643,8.24641402,4.045738625,4.037768278,1.98482652,3.050416031,4.180518425,1.901834716,9.638537053,2.39830778,5.739903201,21.60500373,6.516319932,2.652578247
5.127,388.2461035,"5,6-Dihydroxyprostaglandin F1a",C20H36O7,HMDB0012109,0.374277829,87.27334187,149.1222241,0.423960059,0.290785315,0.314587906,0.306459596,0.292542453,0.363442409,0.307082215,0.309198179,0.282917052,0.319130589,0.379721609,0.344743811,0.355558209,0.350892618,0.313995946,0.380024021,0.312921954,0.397549823,0.389740799,0.785024159,0.309650311,0.335840066,0.337043753,0.350411379,0.308108342,0.34300594,0.352369125,0.262825767,0.314867914,0.35404596,0.32746152,0.309650391,0.360697904,0.329827575,0.324318954,0.354421632,0.351793155,0.318362696,0.351353033,0.312627014,0.387757375,0.362293919,0.370273247,0.335072488,0.379054232,0.332674401
10.102,392.2327754, CPA(16:0/0:0),C19H37O6P,HMDB0007003,5.400684269,158.4640929,329.5902491,37.71780732,33.97437434,20.9091726,11.16311483,12.16884134,8.14926299,6.16527174,3.221266649,1.653811754,2.366520051,1.964976382,1.699658416,1.743789347,1.404127538,3.095293014,1.242899272,1.389202755,1.986065858,2.431319371,1.226161671,1.708377442,1.718338621,4.649686888,1.215916992,2.095770433,5.26824496,4.086428933,1.757796648,5.639298912,4.149434871,6.221760478,8.8746674,5.345425843,9.876179851,4.278690187,19.99693853,6.248742453,10.44682559,6.950003156,5.931689542,5.635418275,7.058821913,1.212363507,1.482965267,7.634303935,11.51129199
8.187,392.2562743,"20, 22-Dihydrodigoxigenin",C23H36O5,HMDB0060730,0.199795509,2.765972366,0.839007688,0.457580805,0.225992558,0.90365502,0.66341076,0.808386787,0.789592675,0.189745596,0.203502445,0.174859128,0.20874373,0.303322153,0.230312395,0.201778276,0.216281757,0.196522257,0.205146968,0.217626194,0.254717899,0.22022178,0.193575729,0.297493312,0.227466437,0.235718019,0.2128971,0.52777264,0.235502991,0.22127549,2.368393612,0.199799816,0.23729308,0.199537053,0.570703332,0.239879538,0.397851521,0.755373817,0.214636666,0.2424825,0.231839142,0.300333071,0.21005131,0.207910617,0.218038667,0.238850995,0.232111049,0.215144156,0.219989642
10.518,392.2926598,Deoxycholic acid,C24H40O4,HMDB0000626,29.20285793,26.54838642,32.19072531,97.03999544,15.77154441,35.6724665,13.99684154,14.58344215,35.82859121,39.59812978,28.86009552,17.92617121,10.78256077,13.75754143,13.63300474,16.11338674,45.05085131,4.969125216,21.16845382,7.029137622,7.579201867,24.77280882,6.152545075,12.03247798,3.338515725,12.87764167,29.79796466,14.60384098,10.57188742,16.94226821,10.53516889,9.982635375,12.15599289,7.776949208,14.4685037,31.28444165,15.51427871,22.01057581,25.44169017,11.54190323,45.15831632,31.48697502,12.31969221,19.05626361,10.78769552,49.12309659,23.44625528,2.828488125,10.42354659
8.239,395.3035588,"9,12-Hexadecadienoylcarnitine",C23H41NO4,HMDB0013334,2.416616878,13.05706444,21.2773376,29.56607317,2.394930263,54.62419923,4.531746685,13.64438179,8.115858079,16.47120098,3.521132366,2.572378266,1.195501247,2.094653441,2.247654471,0.818036074,2.592956585,4.629907357,1.900051165,3.056331367,1.383470172,1.688112419,2.968197528,3.146087809,2.021106065,3.345758904,3.560924605,5.391274499,14.64931626,4.285833623,29.65759378,19.80126666,6.292691756,2.532818591,11.12031663,9.482205421,8.911135065,5.909716401,6.495904109,3.992366098,14.99131615,12.50563584,5.949103798,11.70668212,3.705984449,1.940339754,5.322859094,6.322545671,2.018474087
7.177,397.2828234,PGF2a ethanolamide,C22H39NO5,HMDB0013628,1.933514369,15.3571584,17.59003761,6.441072507,4.52373575,9.573288668,6.390620954,8.78655189,3.13587477,0.336733896,0.303151316,0.305362239,0.303523005,0.333902683,1.177654831,0.369424982,0.27961189,0.25935591,0.307173405,0.315426284,0.352309745,0.346324959,0.341747646,0.357717809,2.785280584,1.453209185,2.015233676,2.511254318,2.741116331,4.060350057,5.054740835,8.091786013,3.649716254,6.816770599,6.527138233,5.011712528,3.984298703,2.703374101,6.299321734,1.1542228,5.200003108,1.693042062,2.328290433,1.752532892,1.838140275,0.748268986,0.325573164,6.32482623,2.675637194
8.593,397.3192089,9-Hexadecenoylcarnitine ,C23H43NO4,HMDB0013207,23.54627961,45.95765178,62.69116541,50.69310179,54.6014168,79.08203396,33.89217902,60.54353495,47.0298774,44.90806068,49.47268259,41.09457103,36.20997289,30.63575391,35.88049272,18.10924583,40.9767418,77.7024106,40.67219277,81.98536378,22.86733893,37.26953286,23.35319751,47.74663155,16.41621651,27.86510538,37.71068169,48.3292025,30.51408074,43.17521529,38.10252484,38.41985316,61.50653347,23.17229565,30.34709675,24.43707316,11.70763201,14.02783426,46.79511097,73.2120273,56.82247901,25.14572985,16.93268612,38.55883632,14.9227747,30.58346477,37.46041965,23.40211423,43.21654249
16.273,397.334465,Solanidine,C27H43NO,HMDB0003236,31.38110507,40.85859206,23.09193831,24.00101867,38.12874353,29.78858239,29.1179896,31.9119421,25.1392612,19.60898663,14.52896133,14.7049882,19.10950837,17.86160961,11.837419,11.26797924,11.01653564,11.08862564,10.14559543,10.7380362,12.56251142,9.907376359,9.058283503,10.70520678,14.33261182,8.456422018,14.08637109,9.839700212,17.79043969,13.15052442,8.083518241,8.817376954,14.82877351,12.54780765,12.18186388,19.3811807,15.69645011,17.08701795,14.66027722,13.38316415,11.46024383,17.29421035,23.97417759,13.95980368,13.18084202,11.56940824,10.61334509,13.45665074,10.02177825
9.209,399.3348589,L-Palmitoylcarnitine,C23H45NO4,HMDB0000222,174.0008602,169.6758018,239.2106515,105.7727162,174.6000424,193.1621858,154.4119064,264.8321312,241.7730213,165.9021739,191.7297377,205.1708119,228.7184918,144.2083555,163.8583215,108.5917835,150.0829844,223.8456525,153.2871468,186.777688,142.4797413,121.4526229,189.7259964,210.9117873,120.3699572,194.5773895,156.9373764,243.606612,183.2772231,228.5334306,152.3695203,154.8081335,253.709502,107.7598205,172.1274795,163.9908319,90.74695396,140.712142,135.58802,152.9371999,175.2349318,162.324635,104.0397462,168.4834243,101.2770816,153.7484367,178.74909,107.3963174,180.0082611
9.212,400.3341307,7-Ketocholesterol,C27H44O2,HMDB0000501,35.69736963,37.8311882,51.25825682,23.46178149,40.6844441,41.43613796,34.32917022,57.94787717,54.71881293,36.10762982,39.41664425,46.65911469,45.38012038,29.23292783,36.66261846,21.02194187,31.92758824,50.69882318,31.4459286,42.28612843,28.75883936,24.11271936,38.99516344,48.49261356,25.90774275,43.00637874,34.00684568,56.98878637,38.44812774,48.98027114,36.65669786,33.36747257,52.13526142,21.38045155,34.4929259,35.425512,19.59161239,31.22925404,28.03681719,33.19482463,36.88647355,34.10406819,19.27750219,35.69342089,21.98016083,33.05979236,36.99816197,23.84614312,36.49132962
12.22,404.3654308," 5-Heneicosyl-1,3-benzenediol",C27H48O2,HMDB0031035,23.82851969,22.88658691,27.13842657,21.26586632,26.82852199,23.85659378,8.082737038,15.89309274,14.01402253,18.82168688,16.91461097,10.23796631,24.29193097,5.833419677,21.29749209,6.957581282,8.103352658,2.356104465,20.31020294,8.430742883,2.682506275,9.506739171,19.72966507,17.04351787,7.808017368,17.67800594,17.27037939,12.83361294,19.93504327,24.15681739,19.18786698,11.97741076,24.28618994,11.80150449,25.32434623,13.94547592,18.22289892,25.94817535,20.58229685,25.88835916,40.02520662,23.29451493,15.8663805,14.37316818,12.53784543,24.57264105,16.82697958,8.394528613,34.04584791
4.277,410.2433401,LysoPA(16:0/0:0),C19H39O7P,HMDB0007853,0.308498233,74.671365,110.8901431,0.204643513,0.254667065,0.247051815,0.405893525,0.226744273,0.28210859,0.258528919,0.452204853,0.277064913,0.256830499,0.289841568,0.324080694,0.272700545,0.290047417,0.240016134,0.244910744,0.258477432,0.281159536,0.243022587,0.177865639,0.265578496,0.300602953,0.28744752,0.306394885,0.293727111,0.30015039,0.274498483,0.234621852,0.257517556,0.281138711,0.263324899,0.266525936,0.320785264,0.744883707,0.284506595,0.278426231,0.29947179,0.256785397,0.293644758,0.283420001,0.27731542,0.30854638,0.332705502,0.298668032,0.32044614,0.327718798
5.899,411.2385896, LysoPC(10:0/0:0),C18H38NO7P,HMDB0003752,153.7563368,232.0023532,203.1168992,428.3260105,188.8875968,239.9262241,224.8165365,221.8162001,187.7909167,256.8850279,237.6365783,219.7136269,245.8564312,182.0444268,189.5729256,250.7831465,170.2997497,138.4910482,245.2736555,322.8654686,335.236514,352.6135753,553.74297,218.1311931,182.3090199,181.4296712,124.229154,155.7198164,169.1926881,166.1431884,169.7950019,192.6695414,187.5716193,126.1757663,110.331777,179.7125651,137.6088554,200.1101851,216.7817715,165.5166808,260.4226638,190.5696718,174.6828452,167.1366309,152.6368494,173.8231891,177.3400676,180.403098,127.6112255
7.701,411.2984734,3-Hydroxyhexadecadienoylcarnitine,C23H41NO5,HMDB0013335,1.391050209,0.967511075,2.50758313,4.018072077,1.765797965,1.189284076,2.028797191,1.035349706,1.530806712,1.2505061,4.633550378,1.311292199,1.691930908,1.102900968,1.373630365,1.500597922,2.935209894,1.051995376,0.961120503,3.088951182,2.939346847,0.786501162,1.192227419,1.897687672,0.779040135,1.799600778,3.576431834,1.920030207,4.217427518,1.09547194,1.934681356,2.516616531,3.205952859,0.547265772,0.54363666,1.083183957,0.771059694,0.414396941,0.614905005,1.290827771,2.712654406,0.655312512,0.688401955,1.936604035,0.712024318,0.945971108,2.101571033,2.122489308,1.722654604
7.495,414.2042387,Eplerenone,C24H30O6,HMDB0014838,201.8769326,193.9521953,201.0771585,355.7556287,222.8633593,132.9374296,225.5750761,166.736915,191.2217423,434.5099787,316.4359127,269.5216034,409.3564032,190.3838244,414.9670328,345.057594,232.7363958,288.6021492,105.3465865,334.2979156,82.43081715,611.3716991,1734.854924,312.7444228,197.4103168,156.895417,292.4441905,257.8821218,1078.230628,866.8548407,975.9041836,602.7428407,581.4534806,660.9799313,230.9400067,231.4703935,257.2622825,530.1931563,729.3968448,651.996907,583.5855257,542.3901207,501.7819674,487.0145165,577.4267095,443.0447953,464.6322422,864.4551406,173.433374
8.193,415.3297736,3-hydroxyhexadecanoyl carnitine,C23H45NO5,HMDB0061642,0.208426364,4.797266967,1.198982498,0.619966702,0.235755085,1.171806593,0.453619274,0.965225397,0.765066142,0.197942311,0.212293434,0.182412771,0.217761135,0.207339435,0.224996584,0.222156055,0.224888374,0.205011713,0.214008998,0.227027307,0.265721316,0.229735019,0.2019379,0.250061868,0.242852728,0.27341429,0.454445353,0.468053939,0.327363316,0.230834247,2.74703518,0.692993752,0.247543772,0.2127242,0.777056631,1.002247934,0.856458861,0.304652673,0.350847412,0.228916328,0.189278536,0.554924448,0.2191252,0.375983653,0.251840058,0.249168987,0.242137886,0.909192903,0.229492853
9.219,416.4018163,Stigmastanol,C29H52O,HMDB0000494,36.49574251,26.95127943,27.07945291,33.66255764,39.74141019,42.4554757,37.90427273,32.53138126,30.37110772,35.85443093,36.70921362,27.66754425,40.84249757,28.36525177,38.66262128,36.50600875,34.05664246,27.11570735,31.77591643,29.4980418,38.94644084,34.47976533,16.29329126,33.27513884,35.6373589,35.53101889,29.6315324,31.90712548,32.89300137,32.51577321,26.51290281,26.52424324,29.03360958,33.08862302,39.34683497,29.76194293,34.76271623,38.01463575,30.45040502,35.4730105,18.85671428,33.18890847,37.14405463,34.01428815,40.53986268,43.29917043,38.41134295,36.40434902,35.32228615
16.319,418.2484255,CPA(18:1(9Z)/0:0) ,C21H39O6P,HMDB0007006,10.36078521,12.84287609,15.21845997,11.14554987,16.24106748,16.50725347,13.2305868,9.895432505,12.55167538,10.92234363,12.44830605,12.25662278,7.488855565,6.914311262,11.90016534,12.03357601,14.63199778,11.79227473,14.39516234,9.447852009,10.02891583,10.4182998,7.272073443,11.97861052,10.39725871,9.214708171,12.52820896,13.1528206,8.33186964,13.53877573,10.20619511,15.07312374,10.46051329,7.038340237,7.242357421,12.97279408,14.07222999,9.973417881,13.03859231,11.86074305,5.228753361,14.02241754,6.318606843,6.724039154,6.275201595,7.142787399,12.30221828,16.99333649,8.898589135
8.831,423.3348589,Linoleyl Carnitine,C25H45NO4,HMDB0006469,136.6260122,144.688356,137.8533116,103.670233,122.6897911,116.6200054,75.68761958,114.460951,213.6443055,195.3929582,161.7154883,150.4497734,165.1878288,165.3432209,83.98802758,55.76867731,125.8636193,126.8049613,157.9922196,180.2180148,64.04319653,199.0566537,81.75217547,135.068097,75.93338406,99.24251759,201.4548842,193.8638522,201.8882948,209.3443128,213.3007072,145.6906186,218.5624813,133.8828272,122.2833884,139.811825,65.54423793,57.27914059,186.8817126,109.278795,274.5863053,246.2659302,222.0718269,153.6131254,80.42496992,155.0414641,124.3861638,168.2184355,162.2749122
5.729,424.2953762,LysoPA(O-18:0/0:0),C21H45O6P,HMDB0011144,1.185352618,883.8088402,1441.71859,2.094191551,1.198210035,1.067810694,1.241080801,0.971993199,1.257723773,1.024405826,1.259617701,1.112876282,1.114111181,1.205452262,1.325022993,1.170508951,1.167332113,1.357467531,2.094534163,1.400669742,1.74900586,1.138594425,1.808688206,2.343983913,1.15270662,1.324222584,1.196364284,1.324313563,1.220687377,1.328486982,1.119959157,1.00288141,1.311093748,1.099629876,1.324776978,1.159676557,1.234722187,1.15862369,1.131358694,1.255166202,0.843200482,1.796568153,1.237634284,1.175141485,1.270958277,1.373091087,1.268848951,1.273488858,1.08985744
6.459,425.2542392,LysoPE(0:0/14:0),C19H40NO7P,HMDB0011470,20.85456408,27.18286136,25.94193791,58.50019627,23.9693588,28.3374068,30.44502191,31.37100635,25.86107671,34.19227666,32.12360341,33.1028274,35.35781487,26.14649784,26.12827935,36.5391171,22.94702252,16.96878136,34.92270548,45.19235893,42.38496118,46.2882466,66.56527577,30.37201267,22.05823892,23.14676579,19.25647296,20.87761724,24.17639691,24.95078993,24.62199143,22.69122934,24.59865886,16.86454209,12.70343684,22.74023151,18.18380734,23.71479885,24.23845958,21.08180834,27.67764337,25.32010121,21.91287378,20.35890248,19.40584067,21.4779187,20.32760492,20.85374064,14.35320235
9.399,425.350509,Oleoylcarnitine ,C25H47NO4,HMDB0005065,132.4708218,126.3361349,153.3532054,106.6324359,156.6459479,194.7986117,113.4185205,173.7098522,179.9265784,175.3648978,284.9596025,192.1243957,184.826737,145.3897384,130.738338,100.5588903,173.6087094,313.3674153,175.2941714,296.4750823,108.5024943,187.9714996,101.4199276,245.9152443,122.7754141,147.4769913,181.0450139,248.8083916,198.6154387,214.0272786,136.3320935,208.741795,220.5870194,111.8688518,130.9625618,131.4030384,71.96590604,76.1760252,140.4180639,186.7183971,201.3985576,137.5116118,110.1622767,147.5310288,83.98093382,123.6788117,146.3241259,161.4408517,203.1452947
10.006,427.3661591,Stearoylcarnitine ,C25H49NO4,HMDB0000848,43.78894959,50.23915162,84.27381832,19.72837384,37.97372152,56.8767922,75.20682984,77.32640541,66.09365583,54.55061397,46.68149386,55.28844998,62.2840918,38.26076442,45.99056787,22.38967716,46.81555133,41.24113136,39.31621686,50.84378191,38.80396621,43.67949308,67.00228533,56.2482311,41.62023444,61.84936965,58.11125071,65.47337593,46.77303641,59.02398371,42.37629887,42.28342732,74.34372382,30.37513979,38.45321083,59.10812139,39.31732642,39.10353651,38.30312994,39.80557151,35.44607861,47.66245257,33.97135555,50.30075751,33.52491543,38.30969458,55.79275992,38.85471131,49.61642059
6.758,429.3090381,Hexadecanedioic acid mono-L-carnitine ester,C23H43NO6,HMDB0000712,0.575714547,2.441564907,1.753256386,2.259716798,0.89973305,1.85804699,1.414523949,6.368398317,2.685197585,0.365820099,0.638942069,0.318615515,0.32744807,0.537117387,0.423477064,0.488753949,0.603736577,0.700326422,0.522752537,0.680420903,0.293396748,0.427240228,0.473431757,0.414630923,0.453767216,0.839222324,1.014501607,1.218995337,0.790681788,1.202998981,1.274929286,2.17997466,0.624136871,0.784328734,3.145602563,1.484443198,1.316471141,1.386631595,1.478650739,0.671269407,2.200625564,0.891983163,1.054482779,0.870716463,1.001610383,0.413823973,0.507026417,2.694266356,0.340452335
8.491,430.3083098,7alpha-Hydroxy-3-oxo-4-cholestenoate,C27H42O4,HMDB0012458,627.0211622,1074.465843,1128.308258,946.2850625,1101.07654,961.8543013,908.4220617,828.8234153,757.4347061,604.4167532,954.9831068,930.1697083,636.2806369,595.488202,1000.144114,718.9021184,577.868828,899.4788646,797.0890646,850.1139068,1025.454849,817.9946643,1105.847478,657.3147116,1083.78518,978.0073526,618.3821336,744.057948,891.162048,1062.269819,846.8896492,673.1786708,1463.660738,781.6284982,660.1561864,758.8238509,1068.860393,887.6559128,1361.770206,1401.116302,1217.360615,940.287781,746.461198,782.9839008,535.6138292,415.4641686,745.661884,547.6779525,848.7752269
11.342,430.3810808,alpha-Tocopherol,C29H50O2,HMDB0001893,12.12901406,11.01866366,9.409366676,7.485565322,11.28259968,10.60898903,7.886735993,8.111169992,7.359455486,4.181190905,13.63743108,6.627669203,4.792093081,1.93919506,3.890218098,3.128910144,2.344563902,2.949723233,5.6798559,2.555750337,6.328651198,1.743129366,18.98525015,8.718141696,13.30636674,6.488206776,5.403955694,4.064295382,22.32296226,17.36486208,29.12722024,13.19072614,7.088568106,16.5639561,7.489731828,6.170970467,7.211900942,18.85387463,8.297304334,14.16398214,5.244911008,21.38433,10.50350852,11.40994635,10.38897542,23.83218044,6.229622517,13.11626985,3.584412677
8.039,433.3192089,Lithocholic acid glycine conjugate ,C26H43NO4,HMDB0000698,13.77376017,0.307657955,5.341474512,78.70898329,3.313992966,5.932275647,27.55799418,0.956061131,18.5410474,0.352114798,6.11204897,2.605367522,14.04959138,10.81090131,1.237556021,7.53054049,1.305293052,9.324481625,2.724850401,0.391794182,3.029859012,15.5321391,0.294645226,9.852213696,38.48376341,15.04165181,37.277515,2.879210469,0.416853996,2.305111925,5.935424983,1.01167011,0.974413018,0.77961516,3.800368849,8.997282457,14.72413102,12.42474774,2.862533948,0.395535475,0.31294426,10.2079296,3.047161002,0.781528498,0.374700598,0.419264504,1.592625492,0.881596817,2.3370876
9.471,434.2433406,"LysoPA(0:0/18:2(9Z,12Z))",C21H39O7P,HMDB0007852,14.09293741,258.0115281,361.751557,97.98238707,43.90681271,46.45912511,19.62218135,16.22973059,18.4537645,12.68077784,12.05406214,8.103378599,10.24949381,7.614993631,8.148419057,7.963413685,8.210024342,6.962909691,8.770444208,10.85190021,8.185804321,11.22800152,8.29983884,8.354185775,9.27830611,11.05155374,8.860807231,9.867610092,16.82725765,11.30023097,8.975618419,11.4028076,11.44513858,20.04544945,23.15506659,16.91229052,26.77461975,15.90000647,32.47877659,11.7356323,26.93924157,10.48254135,13.42277639,14.90195931,33.08510994,7.821591177,7.76454254,32.08747965,26.24373423
9.349,437.2906247,LysoPE(P-16:0/0:0),C21H44NO6P,HMDB0011152,80.96539977,196.0414778,165.8957861,80.16292324,58.38855767,199.6375555,71.76950475,129.0096952,163.4733307,91.16303288,91.98065843,50.65755005,50.55728315,74.32848596,80.80899434,47.46362758,78.34588442,60.34540861,53.5960314,55.14311348,52.84148968,103.9746828,82.01080564,48.00234674,73.61484987,66.94753923,48.03061578,60.35656767,80.43360937,86.72677348,133.4480413,101.4209737,122.6677565,58.87313772,74.58477101,80.10821924,81.67808995,82.14460819,97.60871724,50.28286892,72.50065011,80.56311023,82.66807252,46.14679697,68.91573374,34.32476429,57.76967517,107.2521714,64.92641302
7.029,439.2698892,LysoPE(0:0/15:0),C20H42NO7P,HMDB0011472,41201.47525,40930.40214,47573.38281,63127.03878,45309.20677,47296.29247,47763.78681,48482.23883,47944.08097,60978.31563,58582.60814,51048.36279,55933.89689,50029.89336,48240.18674,61245.72349,43945.98231,33420.06064,53922.87591,58691.28802,71379.68254,69134.73066,81419.01806,60117.40405,42889.63986,50000.62473,39432.4955,40685.2062,47342.7899,45682.99629,48169.09158,47059.59833,51733.80554,37003.16619,31695.31534,53102.39091,44620.91704,56095.89461,60003.78683,46571.45164,62434.84812,49234.91968,50750.29215,48891.85769,49936.78892,48573.19856,48813.62357,51874.62314,38319.5726
9.169,443.3610737, 12-Hydroxy-12-octadecanoylcarnitine,C25H49NO5,HMDB0013154,4.867262564,1.871216951,12.37120486,2.919829057,2.042221856,7.039298165,3.650879869,2.256086393,3.558460848,4.624827482,5.259895107,5.753590775,6.696841149,3.515949356,2.841888502,2.898305016,4.739859678,3.033651654,6.199479347,2.746304057,4.296231341,3.002930106,19.62591084,2.937645484,0.669000411,3.403581813,2.778469884,2.730025864,0.816301943,1.562844737,1.664620649,1.526308882,2.466663634,0.474348845,1.353277311,2.253802787,1.208839591,1.247957404,1.097347189,0.776030422,1.239983555,1.39730457,0.696406172,1.551994446,0.600136599,1.637068593,1.73196952,1.942639994,2.972634575
8.806,447.3348589,Arachidonoylcarnitine,C27H45NO4,HMDB0006455,8.529403735,8.326014463,9.206836671,7.326210412,7.105186948,5.290572554,6.250785909,7.136308391,12.80373858,9.253144173,19.53112907,13.20060011,8.643813838,9.561798957,6.240798224,4.468333619,8.729628175,19.49187798,11.19551345,22.37625014,9.437851975,13.54054669,11.56132003,15.77164016,12.06561588,6.267221311,13.36805786,12.43567999,15.80026231,20.67684511,11.01263048,10.27217949,25.52620776,4.962091188,6.35932336,15.03398103,5.984976103,1.292380208,29.49166373,13.08546405,16.64818019,24.65196709,12.31880413,11.69345976,4.558097323,4.184637083,7.119735668,6.7692645,10.77301586
6.663,449.3141235,Glycoursodeoxycholic acid,C26H43NO5,HMDB0000708,85.13945559,375.2353748,66.98587633,139.1881507,219.5238745,59.17407036,327.7385057,73.26950055,117.5835234,44.78058233,159.8485791,48.13676064,128.8313013,51.17652537,106.319356,116.2911591,69.16472475,98.71604333,63.35552705,50.63765444,237.8988942,111.8003282,119.3571813,106.0388487,188.8829757,185.3677871,314.2828734,94.44858824,94.30004836,8.826170509,88.56319722,19.71972182,9.470715168,21.63344495,85.40951283,114.4048174,133.3436676,340.7193033,65.71641318,152.8170575,172.849326,419.962031,202.6848681,90.29517877,93.19680665,38.08842493,38.02632211,124.7578879,38.92983031
8.243,451.2698892,LysoPE(16:1(9Z)/0:0),C21H42NO7P,HMDB0011504,14.90458516,9.168359142,13.54017081,20.93344359,45.21184923,29.18494293,18.13138954,18.47979131,22.33108969,13.28140031,19.16426474,28.30881238,14.33893116,6.783732185,18.80888804,21.64144868,9.432853388,26.21264987,12.9328191,12.91171157,35.84446635,13.52979698,29.04578386,10.22816115,59.06272508,56.13435784,10.43572551,10.14519201,16.48273803,11.08259291,13.95676528,5.511999938,36.50397349,10.61178795,7.812811001,14.19960758,18.72662082,20.36716745,44.94945213,46.62756904,16.86811545,18.31852168,15.60980446,18.95213871,8.131761413,8.568899878,16.2434402,6.770955335,17.30912339
9.026,453.2855393, LysoPE(0:0/16:0),C21H44NO7P,HMDB0011473,300.8937947,579.3959019,856.3129342,274.0967572,555.0640858,647.2096781,407.6799999,493.8263473,498.1124338,420.4060621,389.2914353,303.974856,386.4586173,256.8240767,361.9765495,412.6060305,350.110516,430.0067115,378.9133461,326.7300575,502.0340476,340.7099947,768.4377081,326.1821771,662.2680967,509.5951278,263.1441575,284.2608418,350.1583121,285.7621503,466.0835687,361.4033881,495.0106406,272.595459,407.3203232,411.9497369,434.2290448,444.4541206,588.4864272,350.5390439,267.408935,431.9026427,456.2031795,336.0004138,256.4390177,237.6914365,278.4076377,421.5260051,345.3075889
4.376,454.2831577,Verapamil ,C27H38N2O4,HMDB0001850,0.276378127,78.24966727,119.6942084,0.200410658,0.259106615,0.238162101,0.228774627,0.232307262,0.247650637,0.227292238,0.26013204,0.21559941,0.222797918,0.267828989,0.26952068,0.2665238,0.273788298,0.268404755,0.29800686,0.237019493,0.274361263,0.257722929,0.20376409,0.24329125,0.263666975,0.267138672,0.284301929,0.295714835,0.276247023,0.287218996,0.226000909,0.256229642,0.467745342,0.252956363,0.275136167,0.255873998,0.555357813,0.283288752,0.298941074,0.311914068,0.227067206,0.292745835,0.268250581,0.279310043,0.282447003,0.321749307,0.320711971,0.290686624,0.267341987
9.343,458.2433406,"1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate",C23H39O7P,HMDB0062312,14.76406436,72.74579989,93.91335783,24.04750637,9.923183043,8.702860989,4.22299044,5.610273966,101.9350343,66.33838031,39.75006079,21.19014523,37.50454875,5.821756515,15.45297567,5.474696488,6.393857947,3.89329427,8.714909882,6.257984053,5.732608922,47.21660453,16.81873337,17.24906621,5.628851514,3.411312716,4.473662326,34.38713199,10.57252937,114.1411478,35.57677602,77.96549737,90.27488904,19.80045245,70.14647203,68.85554891,11.13139667,3.780534543,94.67324712,11.85019854,65.14506455,59.59203516,22.94250541,14.73811765,14.77729823,4.181618017,3.333195041,81.01601046,66.17292448
6.998,462.2253681,6-Dehydrotestosterone glucuronide,C25H34O8,HMDB0010337,144.741806,90.73867817,124.4751727,42.33495439,95.94113456,108.0237966,170.4889243,33.15079324,1409.586082,114.2219106,265.5969256,276.2938088,723.6361287,98.52301974,129.7350862,128.0604922,85.87878651,81.50532428,57.72070423,137.7163845,109.0878662,133.862522,110.8074171,144.3273674,253.9593645,207.8046688,252.4067493,121.0946554,115.8554287,545.4962592,148.9360312,86.99501766,381.071578,95.23029893,47.8396231,122.9608963,115.8623156,114.3015776,114.7442263,101.6918604,107.1024437,41.25732084,115.133112,127.3144579,107.077436,33.59953891,172.3874392,185.105558,11.95143544
10.213,464.3501746,Trihydroxycoprostanoic acid,C28H48O5,HMDB0002163,43.7428522,39.8436015,56.70640611,112.0113856,38.7650602,30.49693691,16.80055877,22.87810595,33.11182008,38.83893621,28.28431869,29.12294205,38.15897667,24.22071633,20.11016828,17.87709565,57.91338242,16.49826834,13.48201814,17.68552069,7.760416532,25.79563201,28.63513595,32.38355729,15.90208246,37.25085777,58.60222427,24.02235435,32.63997113,26.60684692,24.63741427,28.79829179,33.00525823,16.37049638,37.32114409,38.98976108,25.06280107,20.15480645,32.47227828,25.50623928,53.13975635,32.70404322,21.38760672,27.17813546,24.49701498,53.69828153,17.89974074,19.6487896,45.52096201
5.725,465.3090381,Glycocholic acid,C26H43NO6,HMDB0000138,20.21701452,33.8421609,9.493222088,47.85231649,78.27371328,13.7663953,52.69094208,13.96558969,28.49866578,11.05912804,25.56186432,5.972943574,8.814102884,8.399664225,10.02317289,31.45536492,25.23127957,21.23908201,3.647864508,7.257508661,34.26003455,16.92663305,7.000016409,26.20857866,45.06461925,32.97960262,13.30717991,15.60705249,10.46769433,4.272854254,11.67977883,6.646587268,2.691454166,2.156816237,9.014465955,10.41181768,8.360002825,35.7459317,14.86351225,32.13857154,39.66438834,56.24652431,40.82800308,19.4676213,14.96209715,7.799690966,10.34968123,20.41831654,34.5437805
10.508,465.3219253,LysoPE(P-18:0/0:0),C23H48NO6P,HMDB0240598,79.66090671,251.6395484,213.6264074,96.79005113,59.1885008,245.9036893,92.96203644,116.4027844,171.2149569,101.5676998,81.66473759,66.11898423,63.74498608,83.69140059,83.1919315,45.69737503,86.51459451,64.33353188,68.33621543,59.53437833,64.84242773,144.0020955,132.6280818,68.9907026,78.70939838,50.69921717,48.38366445,61.02570107,100.089216,79.16006333,109.2531448,82.57485872,138.9488671,56.25448124,79.56780987,82.30552367,101.4720885,105.7409609,87.4391079,45.12119105,58.85650996,78.90441273,79.23386634,66.99158177,63.38208718,40.63977458,75.0146706,110.6772332,62.92895937
8.171,467.3011893, 1-Heptadecanoylglycerophosphoethanolamine,C22H46NO7P,HMDB0061691,465.1572923,540.0889137,619.3868388,525.0443402,461.1116853,460.9407488,518.4459976,610.1601466,474.2222322,280.7384776,431.8495079,418.4187375,424.3290056,310.0535196,374.9193039,362.6204302,395.7136359,455.5399194,316.5305151,365.4976129,570.5091793,365.9691554,802.4536869,288.4062557,430.6918248,556.3657435,333.1643589,541.0113149,690.0383691,525.3982723,474.1913905,375.7365372,917.1060072,446.2941369,564.6747416,752.2498196,490.3118883,593.4735113,449.8944294,566.6648992,600.5716658,480.6344417,399.358414,428.373156,388.5427937,330.5233412,417.7395927,310.7561434,429.9829852
8.119,475.2698892,"LysoPE(18:3(9Z,12Z,15Z)/0:0)",C23H42NO7P,HMDB0011509,7.699694805,8.413899456,3.821914569,5.235969379,15.16034472,6.801927586,5.288177812,10.0893733,9.612924481,15.90859775,4.647577055,7.54463579,2.655111671,9.39722788,7.841862588,6.878946479,3.946263172,8.932832187,3.682884521,4.927293937,11.46370425,2.436916808,23.33169278,4.218895205,35.37013461,23.94951361,7.141587639,7.901545962,18.68035805,11.2868671,17.41058297,28.01259971,10.33414353,3.805030055,3.368994315,12.04131276,9.094680265,7.879240473,10.06109536,24.3960547,5.79369963,12.541795,7.777662331,11.21446454,7.301376913,5.82059743,6.957785955,6.51881805,5.503719189
8.595,477.2855393,"LysoPE(18:2(9Z,12Z)/0:0)",C23H44NO7P,HMDB0011507,683.6972417,588.0099242,468.2932431,366.9395929,830.9721754,516.2829845,799.0703106,618.4778335,705.4915179,868.4636182,928.5476916,648.9937078,1240.675492,691.6397361,340.6344446,611.788842,743.0720525,696.7101545,671.2763326,534.7838377,558.4079424,1140.051149,939.7633705,510.3182077,1445.636057,1501.77511,1112.85284,643.2045798,761.6731195,376.7008912,618.7733103,421.5573448,872.8683699,733.0515399,761.3020535,1186.514023,794.7445591,919.2972146,761.1564112,770.4031973,560.4767154,1062.085296,881.6085671,762.9658517,843.2490485,492.0701106,630.2768373,918.8592409,859.6363262
9.294,479.3011893, LysoPE(0:0/18:1(9Z)) ,C23H46NO7P,HMDB0011476,396.8257614,362.1722912,375.3673234,266.7881918,398.2875039,384.5411948,577.8380711,222.4535582,277.5640834,352.9135927,858.4230341,535.399186,653.5700169,460.4888579,400.9486243,556.3436551,428.2767942,646.3409456,317.7276482,507.5014328,453.3614987,707.3616365,600.9016863,388.380562,778.5558207,768.4095991,550.1785671,296.3803401,346.5466719,214.9703917,298.3401349,314.5820274,434.9064882,375.231535,577.5070263,586.3792056,447.5954768,620.7894369,438.2942393,433.0146129,304.4873403,513.0295747,469.8211323,300.2271139,534.10806,156.2130567,239.9358562,637.3851104,475.3929627
9.906,479.3375748,LysoPC(P-16:0/0:0),C24H50NO6P,HMDB0010407,254.6258417,482.7076692,653.9620803,216.6109409,287.9284676,419.0852008,218.715434,445.4831873,329.5117208,288.1995936,270.2725365,260.476704,247.8354193,202.6740165,269.1458314,134.1284461,180.0425293,177.1511547,284.4573619,347.8710616,232.9280475,344.6924971,272.4663583,369.2441964,360.1102745,339.8890411,244.0008862,264.888795,393.295007,466.3491223,442.5751541,363.5724609,683.4800453,359.5550937,308.0994841,353.0608743,516.2173506,411.9515315,601.1653453,338.8020246,330.5952294,397.6684546,372.3169483,326.0252591,311.813904,137.2512023,355.5885577,355.0416489,360.0639068
10.143,481.3168394,LysoPC(15:0/0:0),C23H48NO7P,HMDB0010381,292.0623321,1024.87506,1036.532653,217.2519828,690.66559,795.8988523,632.7318529,608.4428713,579.6784153,454.5549539,410.6127163,368.1267732,424.5506145,310.47681,411.0332873,424.0164527,384.2238922,397.567125,397.1989607,351.9682485,521.0472999,446.0129532,754.1673222,393.6480429,515.8400297,496.1346598,280.2923935,248.5836533,354.3890527,320.4027615,456.8584222,415.6206602,402.3239359,295.4361252,443.0228307,441.3466388,526.4453551,469.8605039,499.9622785,359.7464332,290.1696723,515.8691577,459.0589096,398.4353441,320.3234077,235.6367739,313.0789628,562.1728305,339.3980234
7.914,483.3018442,Lithocholyltaurine ,C26H45NO5S,HMDB0000722,14.20385379,6.352243686,12.39389776,20.09029776,15.05503383,17.47891049,12.41466714,11.92305788,6.03393284,5.752670749,13.54337512,10.45496608,7.270545309,9.445671791,12.73028346,9.407633387,7.402174204,22.19025744,10.1565889,12.46875479,11.16941786,5.993054934,7.041111693,8.113062221,6.237197379,31.40553807,12.08157479,13.01092224,18.26213469,8.942230615,7.41991192,10.71559533,22.30647413,9.345595464,13.92476114,9.280162904,10.12006969,13.26242143,10.44914745,8.451109731,10.17087903,13.84009281,7.998939658,11.6805171,12.61936631,10.95213874,12.25841886,10.2849472,11.53102333
10.276,484.28012,LysoPG(16:0/0:0) ,C22H45O9P,HMDB0240601,1674.423704,2937.680972,1446.052327,498.9455405,1602.816458,1441.105621,2792.952234,1839.497225,1529.712459,2814.752398,2745.660098,914.7135699,2384.099236,1525.338755,1331.883936,1673.129956,1022.883971,2377.195261,2458.015124,1350.298774,1691.852876,732.0198728,4546.92304,2523.003461,1828.950467,1694.572409,1917.080364,1315.236993,1325.101206,2945.958211,2866.433787,1063.543614,1251.488578,2340.181721,1644.846821,1110.158939,2669.265463,1354.919689,1492.779743,1342.940805,701.2709786,2183.875769,3366.968704,2828.704612,1854.626584,1380.418672,1363.536979,2684.598221,1598.242073
5.865,490.3059409,"1-(13Z,16Z-docosadienoyl)-glycero-3-phosphate",C25H47O7P,HMDB0062306,75.13679106,110.0552366,115.9413441,207.0651519,97.29359918,128.5866344,125.5658022,130.63727,102.2454159,123.1236712,119.6233183,106.7019086,137.899031,95.92183995,94.34830486,127.3619874,95.5891287,62.78011352,130.8550151,175.1975571,161.6224432,164.0174709,243.7912047,109.5480757,84.12076275,88.8190885,70.39979919,89.83996291,104.4924087,97.93565347,98.94590468,98.16491142,102.3755096,77.83849025,70.12188202,90.08439873,78.8388631,116.5266414,110.2453185,91.56366357,142.5624191,110.0161198,99.44081353,97.02443205,96.58440994,94.5283801,90.61104641,105.6473883,67.88477943
4.864,492.2359328,"rac-5,6-Epoxy-retinoyl-beta-D-glucuronide",C26H36O9,HMDB0060123,13.16088277,2.52985796,3.779996235,0.444631305,0.614090129,0.440892665,1.252463306,0.839869243,16.69093717,12.59664592,10.77329382,9.863075104,9.212617996,19.14110455,10.52142141,16.5882389,19.67275061,11.37285999,0.544419483,0.61380084,0.581781557,0.753857788,0.325844095,0.529518062,11.190043,9.900772303,15.64718062,13.53672201,13.51162548,11.28220418,11.11759638,18.75472068,11.35718865,16.66927179,11.07161356,10.31048112,11.85226683,13.18586339,18.60896427,12.99857181,25.20548544,10.24499768,10.70045426,11.59825607,17.58843526,10.1722674,11.00940641,15.9180696,14.70141609
8.489,493.3168394,LysoPC(16:1(9Z)/0:0) ,C24H48NO7P,HMDB0010383,584.7614586,1045.525689,1093.047125,834.5051313,1062.653853,898.0050638,856.1151417,774.917696,716.6403392,569.4175033,869.174608,871.7277566,605.9084891,563.9925823,968.2662354,673.5746551,540.2295843,843.7641124,756.133079,801.4180534,993.3962969,769.4565347,1062.719891,612.9525924,1052.727174,951.774842,554.1946465,717.069948,860.8894326,1028.734842,807.9482087,628.476094,1424.052716,761.6078334,632.8494486,713.4374062,1016.759686,839.9080213,1323.483021,1355.937904,1155.233334,903.8463208,702.1879556,729.5539199,505.7764335,372.4698382,687.5108447,525.8055957,818.6572095
9.396,495.3324895, LysoPC(16:0/0:0),C24H50NO7P,HMDB0010382,26726.80104,51129.08211,56924.12373,22278.58404,34299.33116,31091.93166,32071.18238,39662.93196,33437.95498,25629.12111,26775.51657,26827.43228,23713.63205,22627.15762,25747.09714,21867.54695,25322.64835,22328.47308,27484.4215,31043.82347,29114.11209,28054.94923,33226.19835,25360.21869,29315.96157,34910.11186,25541.39453,32381.14399,36773.50127,36938.94613,34680.99258,33423.65887,43302.31657,29109.96726,36145.96019,39824.67105,36977.42424,40295.38851,36848.11857,30082.79096,30640.03418,40054.41972,32550.81019,27305.99581,31867.63695,23032.13147,27204.68561,32779.95223,33770.5058
8.03,499.2698892,"LysoPE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)",C25H42NO7P,HMDB0011519,8.566267315,9.037074774,4.769792222,7.800675714,10.11192141,11.27806451,15.35356429,16.26593062,6.869907843,13.94965307,14.19796388,8.908455768,6.005659111,6.467504373,6.416936528,9.534450713,6.957158283,22.59455067,5.713949068,9.910854699,25.0648003,7.648424528,20.2908519,8.93483157,24.41687849,17.07538154,6.584851571,6.024561455,12.35311527,13.1118088,3.608412478,3.600461973,13.8885649,3.633642948,3.421531097,10.61482282,8.477783032,7.97939531,8.216650055,24.64768613,5.132275229,6.863734033,6.177892239,9.005179883,7.903990108,7.185785666,11.66785902,3.234651842,11.76734968
5.781,499.2967589,Tauroursodeoxycholic acid,C26H45NO6S,HMDB0000874,1.139869973,10.3305704,2.870198295,2.80769308,6.145086498,1.256421421,13.1842317,0.993115116,1.465330035,1.635009722,4.007368466,1.145800025,1.801635375,1.125356445,3.564672987,1.45770575,1.839189489,1.856498536,1.973887905,1.753899826,6.964244561,2.291841047,2.002379291,4.821424834,2.04842709,3.82864012,8.134765218,1.238678286,1.79296609,0.647472352,2.028562347,0.52972336,0.655971312,0.57261978,1.257895317,1.052114431,0.685006672,7.958746082,0.624564561,1.796740144,3.286237718,9.891752056,4.803151697,1.593781555,0.897305764,1.186416425,1.072624739,6.065444774,3.381774469
9.721,500.298533,Mupirocin,C26H44O9,HMDB0014554,1.81134648,2.0731159,2.327065792,1.788881973,2.151659639,2.043976688,2.128261071,1.910583619,1.824351568,1.850890465,2.618580658,1.898713679,2.050023796,2.456999021,2.011569191,1.84792835,2.011746005,2.42182919,10.05192671,22.91476989,3.423686278,16.80955784,2.374920013,103.2810036,2.283314191,2.343110027,1.798660686,1.978119053,2.392785293,2.128849119,1.956280851,2.036062556,2.686861277,1.719783343,1.982863451,2.194882538,2.437973066,2.194009434,2.155163314,2.174593866,1.764428293,2.186239092,2.102905218,1.803896116,1.936530946,1.674049948,1.969865459,2.173250361,2.085191946
8.579,501.2855393,"LysoPE(20:4(8Z,11Z,14Z,17Z)/0:0)",C25H44NO7P,HMDB0011518,342.2982415,434.4872537,394.1601561,454.5509265,571.9498608,480.7615152,478.9539868,575.1394702,417.3286105,563.6604249,548.115292,599.4754655,662.12964,422.4180763,516.7559174,421.6801517,468.8437554,853.8543074,563.1494221,593.9646725,628.9367449,623.191136,1030.075888,638.2238192,903.8413822,641.164018,495.3653926,239.6076869,408.9019143,415.4223239,376.2883787,423.9491881,626.3005124,499.178412,539.6434442,787.7724522,473.5080793,459.7997734,534.1571938,627.3979328,387.3163307,649.624052,480.9440862,535.572183,437.5072283,285.9904132,425.7109981,556.0079187,488.2861445
8.973,503.3011893,"LysoPE(0:0/20:3(5Z,8Z,11Z))",C25H46NO7P,HMDB0011485,42.06889251,47.80079017,53.40620797,30.32916712,104.9562611,72.4488075,74.9817762,73.03573351,56.14620915,56.27589091,52.74897271,58.71420692,62.95536779,43.42654118,52.48450287,55.95688894,54.67369661,76.4789951,49.86186126,52.77557599,71.0852008,42.73843484,95.36924585,57.09217175,115.684538,128.3474036,39.46412152,37.96762434,43.48933024,39.08485827,67.50031067,37.8227199,89.1661524,38.34573882,34.45519128,77.77249828,78.07909083,40.48602938,57.54815432,77.24452265,31.17277811,65.48303998,48.08617288,53.68721771,39.77245436,39.98045855,40.33521771,41.02950531,52.65890381
10.215,505.3532249, LysoPC(P-18:1(9Z)/0:0) ,C26H52NO6P,HMDB0010408,24.47699232,56.43057036,63.14874417,29.74885614,31.64672203,56.56660032,15.31497228,41.01418376,31.00617397,33.92108503,37.98531405,20.41660832,22.25802418,19.54849314,20.03537976,9.787901639,16.21881143,29.15528679,27.63241872,37.80467265,23.52681005,42.79517682,31.28945114,28.99331909,28.64354335,23.65168095,25.04322868,26.73515639,47.69731577,40.53396542,54.36726848,54.44264719,65.50827439,35.2365452,27.90954438,29.24319897,61.3587333,38.68133458,76.63778067,52.52069993,42.7378538,38.23153324,41.39451023,33.50475859,19.92770166,15.17081231,28.82850309,47.75755065,31.88061482
9.064,507.3324895,LysoPE(0:0/20:1(11Z)),C25H50NO7P,HMDB0011482,50.00820325,81.67135285,142.2816277,141.4732562,42.35226546,49.1619107,168.2728799,38.36553111,53.43050041,61.58758593,105.8600363,88.70142424,43.66521306,51.82494829,96.1793901,38.07438547,43.52721827,88.30220511,57.63307744,64.31496725,113.9222748,77.65515441,92.59405695,80.80871164,78.95458727,86.15439221,50.96340801,61.84459142,155.3667493,113.7706071,75.16586787,55.28020109,157.8405794,53.43317849,50.68265442,50.0117763,154.139325,99.77547128,93.9701154,81.95316454,50.02051176,82.97145575,49.50760729,60.96846094,33.16850908,28.68389773,64.47199917,71.45355777,46.3310191
10.439,507.368875,LysoPC(P-18:0/0:0),C26H54NO6P,HMDB0013122,149.5121535,506.8891675,676.7178724,175.2342569,329.3161341,338.2339388,205.333334,302.0371443,218.329352,212.0964876,299.321468,156.5940949,162.7633743,167.9949672,158.2133355,91.23088787,118.4146695,294.159621,189.3828108,287.076978,171.8431672,230.626554,170.3332566,215.7275067,225.9826848,204.9989175,174.7852097,295.2318636,284.0861249,259.1839782,426.8526426,348.0659804,366.0923325,288.123055,351.1723045,236.1921158,388.0025854,322.6912793,377.3993465,190.4753973,268.7530413,308.3621313,375.6461652,212.0527535,188.3662761,111.7662272,185.8052143,301.5509704,293.6979161
10.113,509.3481395,LysoPE(0:0/20:0),C25H52NO7P,HMDB0011481,351.62697,760.3786791,954.4987448,534.5854427,264.8341151,321.6130693,850.0853752,395.0860445,500.8124035,436.4711687,483.6138051,509.6178214,324.0516526,356.9087908,646.1261088,209.9363089,302.1273145,426.6822222,427.9142054,511.4498164,530.9849839,614.5749668,584.4989337,534.1108673,428.7681772,412.0606707,307.6872779,533.1022108,692.6389669,635.5677911,668.7655109,469.7015341,790.7655512,398.376203,432.3106334,545.4465477,1090.872004,680.1995839,500.4123382,352.8922878,286.6513133,699.4323219,469.3953413,392.7078939,305.2519745,235.5061857,436.2908805,440.4084208,359.1612393
5.003,513.2760234,Sulfolithocholylglycine,C26H43NO7S,HMDB0002639,0.233893739,0.149807699,0.156869538,0.138710129,0.175708785,0.173134916,0.169333835,0.165303863,0.264119588,0.200088966,0.20447512,0.184252863,0.195257726,0.226273497,0.222576443,0.23600392,0.242703355,0.193994244,0.180837175,0.175830407,0.186796319,0.190800421,0.136897916,0.194163278,0.22837002,0.223434954,0.230852844,0.249635184,0.229270128,0.225629979,0.192338904,0.211639579,0.224302462,0.217971543,0.20957076,0.197961035,0.2215469,0.2028519,0.24261909,0.226909913,0.215882821,0.235911911,0.196820245,0.222762517,0.252838338,0.255192658,0.227783587,0.243586673,0.226573912
5.091,515.2916735,Taurocholic acid,C26H45NO7S,HMDB0000036,2.791171721,1.114843519,1.159264793,3.373775256,4.036955511,0.849017774,4.27961024,0.834463791,2.419054181,1.366292227,1.311300516,1.622394415,0.89089313,1.801545841,0.904719872,2.14313475,1.641709645,1.247597593,0.757599535,0.865440352,1.575211788,0.764195108,0.533731314,1.795960444,2.876111341,1.959567286,3.480197657,2.130299468,0.930032369,1.671591444,0.947459682,0.887504925,1.009899694,1.865834362,1.74302894,1.850321501,1.55387975,2.923054194,2.248229369,1.669672061,4.779192302,4.461201952,2.496299571,1.775988894,1.050640491,3.299521442,3.203425641,6.963265825,9.554775322
8.486,515.3011893,"LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0)",C26H46NO7P,HMDB0010389,15.45297977,28.2346155,29.79755314,23.62914785,25.12501586,22.24126943,22.09000623,17.74267311,17.75511535,12.15632228,22.13016613,18.53060158,16.2137553,12.47846093,22.59478318,15.80541625,12.46821844,18.4796893,17.63403912,20.77437735,18.06761493,16.17492615,20.15992115,15.89592052,24.07922979,21.55673844,14.6944179,15.14292702,19.30931867,24.40507078,19.43335338,15.79880332,35.32030954,17.69655468,15.88732435,17.58236564,23.4144535,21.8801441,35.75092564,33.99068698,30.69797792,22.64017934,17.47828555,17.86706626,12.97877482,10.25630894,18.13944146,14.07314215,19.62501063
9.436,517.3168394,"LysoPC(18:3(6Z,9Z,12Z)/0:0) ",C26H48NO7P,HMDB0010387,361.6653855,513.9539386,563.51655,308.1946432,407.764298,385.5725516,397.2521262,385.3668544,339.2785573,276.8205075,333.2455168,320.9037626,295.8462987,289.441125,326.3224445,258.5300005,326.433905,263.8313804,337.5494321,350.4046133,362.9486046,327.7060833,352.3352163,298.4389968,375.2559234,406.8677642,326.8192925,364.4821971,439.4823456,414.5271552,377.1381892,298.0696346,485.8570899,339.3695971,418.0036563,454.1705983,392.7226317,435.0944264,403.1173233,365.7852924,337.3693583,420.7995047,389.2342809,343.8076279,322.5297622,297.6200847,358.7994254,393.5935808,382.2425043
8.859,519.3324895,"LysoPC(18:2(9Z,12Z)/0:0)",C26H50NO7P,HMDB0010386,11532.37834,11601.59375,9041.651098,9089.749104,8220.508773,9489.053754,9729.082978,10083.07466,10019.49073,14795.59259,15656.27634,9692.806626,16322.52745,15082.42936,7877.861912,7479.352839,11447.9444,11038.86366,11665.77804,10898.00877,8997.825963,14542.23606,13252.15242,10525.27734,11870.40938,13108.89383,13725.35278,7605.533975,14145.62733,6959.885984,12173.12114,9520.003418,15464.50906,11021.68951,11550.65764,12435.65556,12347.96508,16504.0983,9749.729218,9146.395425,11122.84058,14814.71036,14220.99703,9470.635396,11602.78018,7693.953324,13372.74998,14632.62829,12534.04834
7.034,520.2672329,rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate,C28H40O9,HMDB0060141,72.42852489,67.63326391,67.26268549,65.08824609,90.27876051,76.72469376,73.65435648,83.70538853,59.87125233,91.14025267,74.77856211,66.18759575,72.88751759,77.32299903,78.8031223,74.43010588,62.0863351,52.25317891,85.78830178,64.32486389,73.81193951,83.14154397,63.37159402,71.52125515,73.16644105,68.85284909,58.72734101,72.95640406,76.88713555,66.17327816,71.33191856,65.58319483,69.28936115,60.56799419,69.26725396,77.71127012,79.98453011,80.52293469,75.89539316,71.2645298,39.72191215,71.12639743,65.67049644,83.76921785,82.82924618,82.41283231,70.64162808,77.1035228,64.41105239
9.689,521.3481395,LysoPC(18:1(9Z)/0:0),C26H52NO7P,HMDB0002815,6056.066946,10348.37709,10302.20258,5860.010284,7209.477624,6353.027122,5819.488599,7243.802337,5977.820016,6495.800898,11779.07782,7370.419538,6124.745454,8303.849593,6478.725034,5312.600221,5510.172856,10141.48314,5919.788462,9462.483741,8951.608608,7913.495244,8667.471121,9736.45012,7536.221113,7320.525241,5215.919013,5711.590324,9700.826483,6846.921074,6653.868912,7628.808872,9776.921172,5582.0667,7215.034208,6904.863337,9870.815978,7855.530319,8618.777862,7997.750695,6845.867588,8318.905349,7492.941577,6052.060407,5388.115394,3434.496808,6206.370584,8132.117611,7683.411327
11.051,523.3637896,LysoPC(18:0/0:0),C26H54NO7P,HMDB0010384,10634.82334,35304.61829,23695.08654,7866.638025,15184.09386,14676.02725,13095.17527,10940.43476,14661.44638,10903.58092,11909.29158,11824.94205,10009.28429,9265.351541,12227.40295,8406.617201,9758.195973,8833.639544,12621.56615,12644.875,12489.04047,14314.80301,14072.85331,13468.33573,12274.29881,15268.12447,5899.642869,14858.64669,19198.94763,18266.17668,18201.58021,15472.80338,19369.05643,14377.44594,16262.02644,21385.57607,20776.44812,20169.86565,17515.36171,16533.93542,14417.25078,20061.00847,15892.05304,14820.20341,14284.63218,13443.88719,13609.63814,13577.09206,14719.87949
8.516,525.2855393,"LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",C27H44NO7P,HMDB0011496,199.2228518,184.4027875,259.0322333,232.4774997,190.0731055,282.8938531,196.3506892,328.0336751,207.3000523,333.4358318,179.0931689,168.0878298,229.1097748,151.3969899,184.9508696,200.2638548,214.1401999,337.5854184,215.7107731,308.9488752,234.5763896,245.0754442,303.1872886,318.7056767,334.2272711,275.2575519,195.5112831,143.5871939,133.1298253,272.0952714,131.9079673,152.3283993,227.2562868,164.7349415,185.9285767,220.4364801,169.0041832,171.0446618,146.6970093,159.0635509,164.288041,245.582913,237.5407981,164.9986524,198.9197878,348.7204015,185.4631029,324.1194434,248.6651236
9.076,527.3011893,"LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)",C27H46NO7P,HMDB0011525,16.73917602,25.52994551,39.35836135,31.26142792,78.35318555,38.36144565,24.99968132,31.06875926,27.78431713,25.35074989,26.76862876,61.26306092,31.5856068,13.97067504,42.06683802,28.82636574,28.10524826,47.4455561,37.22889831,29.85659736,43.49186869,27.74865526,54.8189316,37.64736404,63.52560543,52.1439175,23.78601996,13.47676274,26.0052324,24.17160585,40.03644688,35.8969847,63.65452044,60.00435477,60.2072653,41.86064218,43.16595659,30.36125693,31.17613207,43.72996431,26.87781824,29.93390947,27.1940906,27.34782316,25.45456339,19.90328428,25.38498254,54.43351472,27.46064075
9.364,529.3168394,"LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0)",C27H48NO7P,HMDB0011523,8.195015904,16.52441195,13.1437329,10.75384584,30.55140062,17.08449591,13.83503281,18.98334329,19.36588742,13.15363293,14.40107902,37.07395606,11.81082866,5.619681031,15.88960005,18.05282389,13.49421003,24.0518197,12.38544315,9.802574752,21.97016118,15.28533896,31.19546226,14.06428925,30.13226574,23.72068632,12.04766897,7.734057736,13.77769676,8.294936097,14.21419432,8.325129223,25.47488647,21.93021361,19.1997603,29.08388938,14.89172272,12.56615085,14.94941366,23.91248437,11.29055435,19.22128182,18.17839046,14.57076235,8.34657481,9.58971786,10.7527456,9.909461751,11.48412102
9.329,533.3481395,"LysoPE(0:0/22:2(13Z,16Z))",C27H52NO7P,HMDB0011492,0.234544437,0.257088221,0.467561871,0.209528142,0.346042438,0.259452431,0.290306069,0.284329369,0.256335704,0.311156232,0.290467729,0.317394811,0.259605426,0.312998546,0.338469702,0.308801936,0.288474276,0.220180582,15.37954609,27.5426283,5.080213122,31.15113861,0.268690329,106.1636934,0.337507108,0.355168173,0.373160773,0.254338148,0.306676572,0.254404025,0.256024395,0.361267553,0.371966645,0.26825996,0.230805627,0.349814978,0.257430593,0.334175177,0.247623611,0.284989095,0.293451668,0.338708506,0.241577165,0.259455782,0.252880059,0.25006486,0.263796924,0.253819317,0.336788187
10.397,535.3637896,LysoPE(0:0/22:1(13Z)),C27H54NO7P,HMDB0011491,10.69229764,29.9484758,33.45414645,30.45671607,8.229567847,13.75333328,33.17401101,8.782478336,11.03609896,17.56193158,26.23622907,17.10748854,9.341998264,14.26118594,22.10889143,5.896157781,7.000598018,23.68444569,16.99069248,21.6465907,20.97230131,24.73669906,21.15915135,23.2034743,15.18520628,16.75721295,7.679463863,16.09846005,31.69936555,17.37878494,23.3153854,19.08238761,47.60310476,12.4605361,16.26027915,13.58519024,55.49113184,24.41565007,35.49197535,16.11798845,12.65305476,22.29753614,14.22353117,13.73349929,9.595314248,5.348837649,16.91196798,19.13203733,9.993944463
7.055,536.225762,Aldosterone 18-glucuronide,C27H36O11,HMDB0010345,17.7716965,23.0561128,20.98333484,11.8629789,16.36420836,20.61720353,18.78204437,17.48419296,16.03861015,26.02484214,19.49945705,13.49742547,18.95173914,17.9753661,25.74578061,16.22800219,24.16674012,5.966429812,23.63051784,23.10263941,19.00952426,15.28910403,16.76021898,14.13161087,20.72766888,14.00874596,12.47983474,24.34476633,23.07656451,19.99181036,17.92946532,15.23438466,11.10794976,16.21965651,16.05155629,16.18260812,18.66030614,23.03999095,24.94783018,18.11962364,7.366429264,16.01271291,26.198521,24.63509811,24.52234188,17.43969368,10.40245086,24.26923289,16.34760755
11.627,537.512095, Cer(d18:1/16:0) ,C34H67NO3,HMDB0004949,17.13467299,57.87467038,58.8359229,45.57815459,13.91652731,38.71809915,70.2886011,29.32643905,46.43163615,45.95251146,61.30934466,25.18165208,40.16886421,36.09990555,39.25457887,29.28069772,43.8725672,24.39914667,54.23410214,27.08762243,25.44026801,31.67131332,15.52460249,49.05429983,29.23174701,25.53355219,20.31899997,25.77131883,10.01600208,15.85497895,7.707644995,3.540958243,13.9070759,9.499294221,17.16148316,20.3126041,20.27636732,23.25784624,10.66438066,12.18425638,9.372281496,11.06300566,20.85019808,26.46241093,21.7396805,28.30699003,10.91488381,27.48741499,20.26509183
13.025,539.4913596, Hexacosanoyl carnitine,C33H65NO4,HMDB0006347,31.8532931,34.29824633,24.17623498,5.197193525,45.77729415,29.07790758,68.80005628,39.35848972,33.56501408,22.19804929,21.53439339,21.29916947,26.261572,32.83270169,15.7622539,23.61022256,41.07290751,31.09180682,13.71952655,48.29599029,22.83702433,17.1855861,26.60174523,30.42313967,13.60751616,23.07823161,15.98918887,19.7578359,13.06432681,14.79796695,10.69677225,11.9893513,11.87124029,9.130336647,9.163867236,10.11873119,12.90173121,20.35223966,3.438034976,14.08317445,8.059185472,20.08586029,19.46640142,30.16828026,25.25232024,23.74378279,22.06608323,10.9366144,14.18276139
12.936,539.5277451,Cer(d18:0/16:0) ,C34H69NO3,HMDB0011760,170.3166555,186.0943833,221.3099487,156.4130198,238.1741822,218.3034476,275.4877426,207.0178135,148.9545277,182.9863044,202.3072612,162.9290407,182.7947455,175.0373723,200.519122,171.2564008,190.9726234,144.1162233,169.8540159,175.0184887,180.3005161,191.1553028,183.9095131,215.0042694,195.3641856,175.040088,149.6623136,154.3091749,190.0874738,192.4524962,162.6136586,151.2035077,194.5075293,151.2798588,188.1223172,176.5836282,211.6922538,210.5656419,169.4568716,183.8028229,108.1697158,191.026738,209.9744306,175.7568105,183.7309689,220.2194718,196.3779203,176.0125739,148.4480571
11.431,540.4389897, TG(i-13:0/8:0/8:0),C32H60O6,HMDB0096560,8.450084558,21.44616582,45.89856536,67.12828283,64.67083523,12.94050657,7.286123828,9.130522306,5.644696207,5.937566519,5.374102579,11.24509766,6.269156045,7.710672516,8.023771834,5.920893811,4.106314734,5.040346232,6.82171234,10.59697493,4.005872436,7.941253438,6.764889473,7.908477948,9.55814208,19.86150825,8.626932887,5.322381922,7.275002359,13.14221371,7.839044211,6.294519416,10.66096936,6.599446964,18.22965275,13.30206198,13.16758761,7.744918907,9.640174271,16.79419253,17.55990118,8.419248724,12.14259167,6.590315303,8.199451918,8.703816183,7.281144541,7.312267909,7.683372652
8.907,541.3168394,"LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)",C28H48NO7P,HMDB0010397,185.2064232,145.4733484,121.1325415,125.8503422,141.2399377,132.8455718,155.7222421,145.2843017,143.4541884,229.0967686,174.247992,116.8712576,166.8205068,128.0325658,103.1804834,98.25634219,122.3872099,139.1136038,146.877697,139.4814208,108.1320402,158.1006084,142.0543356,114.7874942,143.6695949,151.3591474,206.4329791,148.7943074,172.7926327,91.17779576,148.1658332,117.9808561,166.6595382,121.1709126,139.2476819,133.4381754,143.3291976,190.2551012,136.0138247,115.6892521,137.2355894,176.5689733,165.8039998,113.1184876,187.4350521,109.8760761,161.7352686,178.4678872,139.141241
8.801,543.33249,"LysoPC(0:0/20:4(5Z,8Z,11Z,14Z))",C28H50NO7P,HMDB0061699,2018.594109,3693.558474,2817.04873,3509.223148,2232.965029,3130.64139,2265.097931,4078.917875,2689.643794,3421.804403,3933.911075,4163.010724,3585.287542,4503.569713,4866.501245,2353.352086,3158.098189,4851.896475,5339.368005,4630.62595,4961.048567,5069.739556,6233.032601,4757.699998,2847.761151,2497.651398,3167.61943,1570.65694,4083.771743,2981.898314,3889.682464,3580.027134,4102.645042,3370.839092,3567.13074,4279.096996,3583.257654,4533.139378,2982.734204,2983.184343,3290.103758,5101.577676,4067.060709,2673.268803,2872.968255,1420.051055,3223.663103,3775.71881,2545.808595
9.276,545.3481395,"LysoPC(20:3(8Z,11Z,14Z)/0:0)",C28H52NO7P,HMDB0010394,786.1923154,1123.548435,1649.62448,813.6368044,1426.77943,1781.089897,1093.86024,2158.624646,1233.351303,1067.632674,1300.013951,1062.973807,908.3796128,1331.497491,1187.988389,1008.062338,1192.387669,1433.659233,1348.875928,1193.17169,1849.017557,972.8546018,1879.740627,968.5740998,1026.662262,1655.357903,864.4854649,845.6496928,1218.129816,884.5475793,1676.90963,953.2648152,1309.69162,720.9961809,714.9229492,1446.536137,1676.924916,1129.450027,792.1791912,837.5027401,754.118367,1568.566171,995.1943614,839.6533834,986.070975,601.1602846,902.1177766,672.4620908,1004.104227
10.059,547.3637896,"LysoPC(20:2(11Z,14Z)/0:0)",C28H54NO7P,HMDB0010392,82.13315586,224.3925328,222.5343303,57.30336415,117.4145963,107.9888702,94.26213053,175.1945251,138.7780361,128.8777056,121.5672758,97.10180517,109.11225,102.2590442,87.59690928,60.86100047,85.67569554,115.0114017,148.5953542,159.0699077,121.5986278,123.0140368,165.505561,115.6678434,129.0793832,131.6256268,78.64965574,106.3145578,158.8730666,93.41698762,250.3140643,160.3613745,192.4678229,123.5116013,125.7307157,148.1123284,212.380554,103.2068323,176.0731234,107.6235891,95.4015834,165.0611697,176.4490479,94.06747336,121.6419814,68.284173,105.5952179,169.0236776,118.2626318
11.482,549.3794397,LysoPC(20:1(11Z)/0:0),C28H56NO7P,HMDB0010391,60.90816229,176.7468613,142.0685143,64.18010321,101.1044593,66.9937769,85.31627198,80.67939795,84.63600824,63.15094811,113.2245205,75.54979902,75.49247016,93.11560747,73.44151755,57.25819056,54.94499376,114.810902,62.78044901,135.4577848,78.41314411,110.7328867,81.25745406,121.1952865,80.92326776,69.04573315,43.87433994,75.77497965,101.9817612,65.80916124,138.0105975,103.1121989,125.4475481,93.34557274,114.7464435,118.2485986,188.2561078,94.98769245,140.8632893,92.38385566,82.67976679,122.0681441,112.7707643,87.77183373,94.63534863,53.11928198,85.8016189,123.9400631,85.91509613
12.106,550.4174664,"2',3'-Anhydrolutein",C40H54O,HMDB0112261,9.816437339,4.760395718,4.385053977,2.308170669,18.0107127,3.917439382,17.11839921,8.350434258,7.929891489,11.40816113,15.01827269,13.50926025,15.53789995,7.543154082,21.48764924,8.994148781,7.448153899,10.54318933,4.758378444,21.42713323,14.13029123,13.93903643,7.474621329,12.52879965,6.047309836,9.388442223,7.012360582,4.312032874,4.746174719,3.889400752,3.103011344,4.884623513,7.547867782,6.036631721,3.889171567,11.10948267,4.677506234,4.251677542,8.09650279,4.784296231,3.554973867,11.05181555,4.71680456,8.127011835,12.12962086,18.01272667,15.11025476,6.01159881,8.885691347
12.215,565.4107398,LysoPE(0:0/24:0),C29H60NO7P,HMDB0011497,2.558216331,1.215152838,2.762509781,0.469302103,3.149857121,1.840513155,7.724899656,3.258618512,3.522835066,4.248698152,8.949409059,3.017577914,5.511844101,0.809162037,3.385091929,2.973423393,0.867627169,2.182591351,1.588952277,3.442631424,8.581034759,4.3369024,8.131932971,3.987931478,1.515754751,1.602598337,1.643449114,0.780251869,0.807632052,2.565030123,1.013857529,1.393464559,4.420756759,3.049775216,0.863462668,2.165709071,1.801882464,1.029073217,1.495376355,1.503266338,0.473549395,2.262634726,1.459768087,4.682591366,2.911857724,4.883207243,2.078230578,3.301457183,4.681284947
14.658,565.5433951,Cer(d18:0/18:1(9Z)),C36H71NO3,HMDB0011763,1.448712754,1.380405878,2.9654582,5.265858305,1.160414921,1.456273048,7.023704595,1.064592594,3.450509613,3.588547072,4.286465193,1.162787929,4.133864276,2.539148279,1.285148559,1.949141485,2.111106857,1.143494724,1.169544222,1.392743631,1.752260126,2.032414234,0.916942361,4.163880228,1.592901811,1.286475932,1.194541274,1.198478547,1.214435094,1.153179516,0.998945063,1.011329112,2.566544399,1.249254605,1.081453218,1.198091303,2.366769661,1.199992948,1.140087192,1.186237135,0.786968332,1.143640558,1.302591189,1.148259834,1.22366092,1.41073626,2.562814855,1.185675232,1.567375865
8.72,567.3324895,"LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)",C30H50NO7P,HMDB0010404,379.3207479,590.2343326,609.6106859,444.9344451,247.3726682,582.0284981,253.6374899,773.1002806,384.1604468,691.2974613,436.4968789,386.7258729,364.4036461,628.7925818,521.6856037,387.4451365,550.0437045,771.1119445,775.4334536,671.9588418,668.9752748,633.5292527,675.724095,578.5562851,387.9779945,331.319396,388.2018419,427.0997672,515.2934095,521.2942172,517.9585402,354.8645478,418.8423805,374.1697592,404.2666015,440.7561532,482.1308271,542.9794366,262.2582065,234.9157443,399.67425,731.092645,752.4976384,302.7994841,527.2088207,550.9736534,498.4109812,507.8345494,346.3645085
14.032,567.5590452, Cer(d18:0/18:0) ,C36H73NO3,HMDB0011761,61.47869476,68.240731,65.75518765,70.15591819,97.69823034,81.92251019,70.77877984,65.94468469,68.27090373,58.91833629,70.894424,50.08198978,58.82899021,49.54467333,67.29642831,51.63983794,53.52859658,45.56485682,62.65759354,58.9813404,58.68462843,72.1332689,59.9314665,66.46147344,55.44409065,55.22202075,51.84116104,43.55670569,53.29511647,59.71986893,49.41293964,53.08858977,58.05691735,56.52933023,72.75660312,60.91411072,74.37211308,58.0451128,62.45104815,68.25581304,36.72062692,63.47843877,64.5053081,56.62001802,59.55245694,69.236161,64.66353999,71.49588217,53.10530001
9.048,569.3481395,"LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))",C30H52NO7P,HMDB0010403,60.3152052,168.7702927,130.141206,76.6668098,81.63081571,113.1733426,99.51776018,181.138334,136.8186903,147.1834601,159.8431117,113.5553031,75.08206834,138.6872354,94.54372187,68.76692283,91.49818912,200.8737709,140.8270972,179.7332279,243.1845268,157.3438658,223.0491185,128.6031803,85.21542419,94.79956406,56.51780755,74.44175271,118.6594062,128.3212696,130.2359254,69.16578507,144.5795071,95.30636618,61.9431841,152.4003498,114.1033552,131.3644603,90.31242308,80.82896077,79.56216345,135.7299366,121.1962299,100.7425769,88.14254268,70.10687912,101.4180177,68.05498692,82.21711692
9.723,571.3637896,"LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0)",C30H54NO7P,HMDB0010401,38.77076959,161.876501,136.4230083,68.89381531,103.4655721,96.40458563,58.71080066,150.4475403,116.1413878,90.27338382,97.73654529,150.968129,57.59127243,84.38306761,94.2678329,67.66580525,67.01505756,141.5531019,93.64141597,81.67003777,170.5403904,95.20272891,153.3288393,72.40456179,81.58364169,73.52101872,48.89979308,44.28081391,132.156538,59.29224822,134.959534,66.99243541,141.3720474,116.2948796,100.7328694,128.3498757,98.67738056,97.78478496,86.25493816,76.95097828,66.55554262,156.5100723,136.8878335,72.45137414,66.56183856,41.06889809,69.17955587,76.43622235,60.55797323
3.093,572.2961635,LysoPI(16:0/0:0),C25H49O12P,HMDB0061695,69.67134841,0.722600077,2.378945425,160.750093,72.13874742,147.9766431,92.04086953,258.5417468,122.660147,8.155763826,31.86922986,89.68038224,35.91835825,32.0698582,155.4734459,35.07758164,22.0087527,31.44139033,5.661689292,1.469528572,13.49011139,36.98313701,24.54050475,66.62918776,144.4454531,5.134246563,77.24391488,65.88111605,21.89975798,39.37045872,111.3425103,11.72634326,14.61779893,101.2895725,9.749713259,9.239619623,100.4937322,38.41563261,7.074356457,19.15948733,146.6835779,72.64483126,4.954084012,14.09053117,159.9706909,11.10835862,244.5127592,118.4119187,280.2699885
3.647,577.4107398, LysoPC(22:1(13Z)/0:0) ,C30H60NO7P,HMDB0010399,56.39527781,0.189697007,0.237392684,0.186573086,0.208629094,0.211524278,0.212918987,0.20074989,57.51579125,35.54002456,35.10840168,26.92052338,29.96360039,62.74028175,34.45405668,42.67225427,56.28448084,30.44139715,0.235505225,0.244981149,0.275085174,0.243955873,0.202855448,0.265442131,39.70323815,42.64688323,65.49956252,47.52610721,50.38287795,50.69793286,41.69185895,57.19082862,50.61484534,56.7970619,39.49199413,44.67565829,53.68557716,51.28716699,61.36234018,56.00367517,53.17215527,54.03910527,43.20098636,50.83811933,68.19208774,63.54480948,66.67563239,64.94226319,59.5170905
6.402,582.2478348,Biliverdin,C33H34N4O6,HMDB0001008,29.62233451,49.47806264,38.26963794,71.57819884,181.4128412,44.7030769,125.2745122,168.2544276,41.3927435,12.7637707,10.71007853,11.87414269,7.221531174,27.20803376,21.09780768,6.639165782,14.34631055,34.07346216,15.31017975,55.71084356,9.338336564,19.74175737,17.35049417,103.6882126,52.40222526,44.30618046,38.64425405,37.18768508,16.98155063,34.7102882,21.71395007,31.66440502,24.06316945,16.90282796,28.59673216,14.28393442,11.81808995,16.32819451,39.31089331,37.57483765,15.14199998,14.47999731,20.87017471,22.87411106,11.63600692,45.41023952,19.50655093,11.20084232,53.51927424
11.817,584.2634849,Bilirubin,C33H36N4O6,HMDB0000054,46.95745182,0.81258556,3.985382,16.39486218,1.265332419,10.40180122,0.858853232,86.59403745,3.481458473,3.252714393,179.2465894,149.2013048,52.79767961,1.157697739,9.272951546,0.992338867,1.077121965,37.89485666,16.59144122,288.5385811,105.2783155,26.90091848,78.21635274,192.7347728,275.9411271,335.8436876,124.0335778,369.6592552,22.35863196,28.38997774,256.2869507,161.2098505,195.5765298,57.62149557,51.26621821,14.22052884,71.37371284,78.44079132,113.9178982,1.113754417,116.4964015,16.10997422,34.91346131,140.3551009,69.51544602,497.0987227,208.3073128,1.069255098,63.0764406
3.905,584.3196624,Cholic acid glucuronide,C30H48O11,HMDB0002577,20.25681162,5.18378646,7.501108649,0.097253119,0.110944736,0.111055042,0.11694373,0.11368207,24.26631859,12.69214238,10.92677636,10.76446786,11.3347701,21.91588528,12.78178437,17.8197778,20.407587,14.48312779,9.493080219,15.67459588,11.81178576,4.893947539,0.083234361,7.10270311,15.12720561,14.26435306,24.3298246,17.28615269,15.9800608,17.88699681,13.93135187,21.35966826,18.47050421,22.50249676,14.42351194,16.82706407,17.48765139,15.86726718,23.99191692,20.13379993,35.6668063,17.38959927,14.00272955,15.03732709,26.88808226,26.12911678,26.58614302,23.82576517,22.65709998
4.849,588.3662186,25-Hydroxyvitamin D2-25-glucuronide,C34H52O8,HMDB0010342,30.37300393,3.524406901,6.592977398,0.208285844,0.26697678,0.265146095,0.2529649,0.232911171,38.85986333,22.05998881,19.71919151,17.18452744,15.04380621,29.87937424,17.41955467,27.54341077,34.82293254,17.04005263,4.272226388,6.302230731,5.924469885,1.951195796,0.197354892,3.196249671,26.35132869,25.33606309,39.01062358,29.71955846,30.82480153,27.60059512,23.7902573,46.74947891,26.94822582,40.11748142,28.47904134,22.03487936,25.19348831,28.36940413,44.00796438,31.13747532,56.57085316,24.3930982,21.76591207,28.53916249,39.84278926,44.30871628,43.17549193,32.1289267,37.09476885
4.627,590.3104351,Urobilinogen,C33H42N4O6,HMDB0004158,5.669517826,12.74566721,1.723067458,31.38279388,22.3083519,5.386192453,43.65939066,22.70133792,2.285936054,15.64021116,13.59018239,13.76752165,6.795548593,0.908516751,6.880487172,1.764157821,6.26164433,79.89093015,52.84855968,0.94305948,0.94401409,9.937167528,40.02161252,5.225353594,11.53031461,45.89081032,10.15203187,1.275441526,1.43307305,2.733857127,0.210505454,0.875773373,15.273167,1.924225335,3.511589692,8.253127035,3.095712691,8.30080522,2.439225928,5.424894793,4.063231692,28.06452404,2.230896774,6.702746971,14.44814197,15.23419913,22.43652422,0.641691874,0.401571807
14.369,590.4910252,"DG(18:3(9Z,12Z,15Z)/16:0/0:0)",C37H66O5,HMDB0007301,0.579197037,42.92532823,17.73570315,1.339865814,3.553430875,12.91300345,3.410168074,5.000425753,6.164560369,0.623574852,0.630010872,0.567151302,0.669581934,0.655599083,0.707680297,0.640490905,0.63544516,0.625854987,0.667972674,0.692119379,0.725547223,0.691301553,0.460475103,0.709080044,0.70463104,0.702559937,1.176532456,2.5562885,0.859607686,0.822654786,3.114787162,0.718524941,0.658889616,1.367439453,6.302883035,2.704978205,1.97333286,0.745145176,1.222527388,0.657555959,0.934418634,1.950022768,1.427027802,0.759059614,1.546844978,0.715110213,0.64379094,3.15357215,0.748329789
6.514,594.3417352,Stercobilin,C33H46N4O6,HMDB0240259,0.730426898,0.187415452,0.192904266,6.121082342,0.200036313,4.648361904,0.211412198,0.180564765,0.219535143,0.197415258,0.206807174,11.43483235,1.158061614,0.244816182,0.342131493,0.207723195,0.487477341,97.253133,4.972743053,1.295058051,0.834708869,0.387000241,2.305051109,2.300909473,11.53301238,10.19173378,3.61946748,0.236849235,0.19998763,0.788818156,0.173368814,0.185423622,3.060371812,0.274055557,1.861829287,0.717243669,0.492512304,1.062174434,0.239794021,0.197134817,0.203209248,0.967050701,0.196627059,0.193669221,0.239441831,0.237835262,0.242378435,0.292029188,0.225079417
12.65,596.5015899,TG(8:0/13:0/12:0),C36H68O6,HMDB0071277,151.9426388,126.2244994,219.3595478,141.610143,242.4403399,154.5721678,26.56149446,72.18507334,75.50548303,52.88767689,70.979758,39.38588488,90.65403409,20.12214941,71.99230695,38.31030536,21.37688613,12.93553753,53.17299612,53.9061414,46.61752329,46.41696435,96.82649009,94.36664373,61.26674976,101.4081292,58.14855059,59.64956386,68.42940434,93.61587531,71.94400352,61.70835469,110.6385091,44.99748416,100.8404515,59.74206297,100.776022,60.83781854,230.9313035,115.2003919,153.4627917,53.61349363,86.75755114,33.85848581,76.17134636,49.11529206,49.74946793,47.64162449,121.7398181
9.69,600.3274637,LysoPI(0:0/18:0) ,C27H53O12P,HMDB0061704,66.12323507,106.4488785,112.6319434,64.57917492,78.4019596,81.515324,74.62213981,72.20228262,62.66318824,65.58315874,126.8586451,75.48620895,71.00716769,86.78024679,76.22185965,53.27829884,48.35398938,95.43727122,76.93371029,93.5251443,88.47542512,68.06487202,87.16449494,75.63825098,76.33433039,65.55001741,58.93350978,57.27055946,100.4057529,60.09636044,80.41031589,71.70153888,124.44294,77.36971488,79.30051846,72.48976733,115.9512839,87.93174687,92.8209027,85.08085752,64.75941581,83.19512728,83.56310907,74.98191453,73.96740225,42.27452576,73.84463353,89.54028165,82.70782238
8.301,620.2961635," LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) ",C29H49O12P,HMDB0061690,27.70816738,58.22552938,38.70966306,45.16994606,28.84928935,55.42653731,39.47635707,48.61767922,49.24429419,28.34418251,41.70947453,41.57017892,40.34329806,58.83792534,35.12165552,27.08519639,55.85148885,40.46169227,26.70627038,36.66446184,43.24493356,31.36601507,41.21935891,40.09222703,15.92086123,34.96967775,39.23003538,17.58840051,28.92108665,25.52531382,18.8908587,21.99502683,25.94624692,19.20361811,46.2763653,53.1048079,19.44163885,33.56913991,18.91133213,29.13902155,33.04192454,32.28948726,23.86836118,23.46965103,27.10126992,33.61153074,38.34302149,23.08667479,26.48035811
14.092,621.6059954, Ceramide (d18:1/22:0),C40H79NO3,HMDB0004952,2.921939823,2.704201863,5.263319877,2.38287149,3.173063874,3.004581457,7.861413847,3.29169559,2.901985212,3.14918912,3.322134315,2.989940097,3.315758603,3.471270422,4.000888006,3.317007359,3.352507332,3.024526004,4.367744297,3.296505673,3.918759052,3.541554128,2.497726489,3.554949025,3.48961729,3.53668446,3.391150947,3.606746007,3.656313872,3.488893096,2.919787721,2.849619558,3.196742616,2.920432362,3.147472711,3.093098351,3.171860187,3.58048272,3.1656481,3.319468347,2.314326915,3.220769216,3.096861129,3.954908688,3.363787249,3.571519039,3.286860584,3.371684842,3.024628933
5.649,625.3462115,Glycochenodeoxycholic acid 3-glucuronide,C32H51NO11,HMDB0002579,18.92193356,21.53492673,17.2201384,30.67741724,13.80552575,23.21306259,20.05032688,7.057512375,95.56794256,0.588927732,37.33919935,8.327430671,22.33017888,21.84699076,0.64753817,12.47383938,8.563711963,229.7350354,8.37702256,65.23764386,9.85184956,10.18442554,36.26412565,111.2605869,11.13071851,49.79887696,12.65688174,7.950638209,0.795699876,13.77007742,3.656360841,3.206751137,65.29543429,2.179488652,130.6890165,17.21188425,5.862318806,7.571035048,7.611364937,3.354930472,5.877542561,12.30186245,8.889494633,3.279262483,7.792957956,14.42075379,9.079357678,2.291544188,9.559938514
3.98,628.3587643, LysoPI(20:0/0:0) ,C29H57O12P,HMDB0240260,16.35391998,3.295806628,4.683968118,0.26474442,0.334720817,0.322950245,0.332953464,0.308712702,20.90498638,12.29911118,11.25207119,10.38233531,8.619383424,19.64568827,9.904780439,14.60301162,20.74322536,10.91526133,8.998754372,13.03076735,11.16104783,4.462621854,0.261615909,7.114709418,13.67217038,14.24329293,25.09262584,15.40245903,16.09491389,15.44662328,12.91946096,22.10820888,16.8201234,20.77377115,14.19009464,13.31879148,14.64756627,15.51781202,23.28062819,18.85811575,34.47721688,14.78289366,12.10099829,15.90714301,22.05199685,22.646373,23.86801541,22.33892622,23.21905859
9.646,631.4213045,PE(14:1(9Z)/14:1(9Z)),C33H62NO8P,HMDB0008855,2.262075641,1.378155051,1.661393408,2.005940893,1.319053293,2.243595424,2.433421475,3.096634579,3.569905334,2.481627127,1.961050608,1.909999968,1.95258545,1.454390801,2.348222179,3.509878996,1.407770274,0.356480059,1.556933211,1.797055972,2.589329207,1.585961285,3.190717417,1.851738672,1.709351829,2.529023791,1.404824864,2.226520802,2.119434727,2.487462012,2.881760342,1.776990145,1.282487676,2.48750147,1.488733413,1.941420752,1.317971265,3.350185466,1.940218977,1.860023739,2.895928608,2.746776569,3.186765869,1.600620776,3.038116868,2.838362351,2.653065129,2.231896858,2.052574851
5.091,633.436955, PE(14:0/14:1(9Z)) ,C33H64NO8P,HMDB0008822,0.175592249,0.127359657,0.125077977,0.104201608,0.133982515,0.138338707,0.125021835,0.13724614,0.186665766,0.144067462,0.138402828,0.132730388,0.146527201,0.169431024,0.148801316,0.162842337,0.149714197,0.136499976,0.124067725,0.142340925,0.134261404,0.124178109,0.086576559,0.132658648,0.148919209,0.157074498,0.174385829,0.155213305,0.152658003,0.156882692,0.126635515,0.145969935,0.166100479,0.145868642,0.127714873,0.145762333,0.148779966,0.152154069,0.166276725,0.14605522,0.149359694,0.157593719,0.146668802,0.145933691,0.160884529,0.159772176,0.148943745,0.177833097,0.159789968
14.258,647.6216455,Cer(d18:1/24:1(15Z)),C42H81NO3,HMDB0004953,11.70159803,6.116519752,7.611887465,5.298581971,11.37685213,29.36343258,8.312510253,9.393033747,34.59582338,7.285693441,15.39770214,7.856919327,9.274870121,11.29054525,27.84199249,12.7434284,12.64864584,15.64010005,15.89234479,13.03139159,25.07125032,26.02182376,19.25126121,41.69526206,17.82001204,26.09365715,11.85151845,13.11136562,8.401668931,10.743564,6.03048071,7.95353706,7.356641801,6.031812141,11.66284427,13.72178627,8.498461047,7.066890354,8.086842921,7.84843747,4.517134524,10.28924203,10.7795162,6.977079003,10.54865677,8.316777381,16.92954268,6.981605314,10.95266583
3.295,650.7900381,Liothyronine,C15H12I3NO4,HMDB0000265,2.92602348,0.120795606,0.575669282,0.162311394,0.144105514,0.179862497,0.209848974,0.120970566,3.342081017,0.51210245,0.164057908,0.142101881,0.169139591,0.195080342,0.162282771,0.195274748,0.185965969,0.198593745,0.175126,0.151197749,0.185814329,2.358439998,0.143633058,0.175438808,1.160710589,1.137003484,1.568426778,0.521137272,0.195294418,2.272591809,0.167913877,0.607939397,0.829066869,1.497874986,0.182096204,0.530146751,0.164058874,0.162720391,0.172051113,0.162882854,0.914416593,2.2472674,0.180862467,1.078811911,0.821867863,0.22020906,0.525861703,0.496181609,2.185927457
2.76,660.3159144,Coproporphyrinogen I,C36H44N4O8,HMDB0002158,9.722496493,0.801129233,0.62075131,0.127347842,0.122874408,0.113440367,0.123744559,0.107363446,3.875228269,0.110239469,0.11760056,0.096889712,0.128565956,0.135708328,0.134145898,0.116582622,0.150765834,0.10301823,0.117978258,0.112170343,27.33155577,27.5942902,0.090776297,10.16149446,0.367040363,6.908945604,16.06844233,0.132827441,0.120528948,0.11928611,0.130695743,0.098364781,6.748857357,0.308249596,0.133353031,0.122453463,0.115453751,0.140518976,0.106819419,0.113922459,4.28258647,8.535244368,0.163068612,2.159068264,1.714924065,5.785678505,0.381387141,0.673693912,8.02056998
12.087,673.4682547,PC(14:1(9Z)/14:1(9Z)),C36H68NO8P,HMDB0007900,0.550765523,0.470881957,0.504905384,0.441766241,0.650059767,0.554593508,0.557218953,0.575157968,0.554760911,0.582030654,0.569825493,0.527896633,0.605276871,0.675695516,0.652579582,0.585683799,0.601028724,0.550917964,4.355551543,2.149802255,1.629424495,5.039447622,1.706852414,32.80784657,0.685746409,0.641719631,0.65408844,0.734966164,0.699948695,0.640577197,0.552588329,0.563746027,0.638963645,0.59711819,0.614694008,0.588451052,0.633763527,0.671772821,0.634161359,0.627611678,0.459827425,0.646629204,0.626571768,0.587827268,0.642473041,0.677516707,0.602722712,0.63294489,0.586945913
16.263,674.5362747,SM(d18:1/14:0),C37H75N2O6P,HMDB0012097,24.02763268,10.61440914,18.53945883,70.29508331,62.10479097,67.92830175,18.50700407,80.41819607,41.66206918,34.3600515,63.30445026,27.5370481,28.63545173,52.42320328,49.86921462,42.04230827,31.96612518,41.27713587,53.58099434,15.99393195,80.76948293,32.01801887,18.17424352,41.56408627,34.46142436,68.97495248,46.33909453,24.10739098,29.82135485,35.70307116,20.35075344,24.31097237,37.08954328,35.24577778,98.9437789,77.71181311,41.23466122,36.37029257,33.10988216,39.69747606,36.55553797,42.37458589,116.1021275,45.94206945,32.86518316,43.55852829,63.87117231,56.88853183,33.9172255
10.42,679.4424343,PS(14:0/14:0),C34H66NO10P,HMDB0012330,11.42285931,14.99522434,28.25611966,30.59869954,23.6135192,18.19291211,53.36356466,19.39635253,32.17665443,40.34747513,50.58076723,45.21436119,34.70409796,28.63216152,49.94938038,18.90191862,33.65706913,17.88468444,35.36333316,46.65255474,61.13560541,63.55299483,32.64271589,145.6587765,16.59616934,16.08647629,20.70480733,27.54720418,23.0141241,40.40582717,15.76002618,43.30223934,45.04008979,20.82890638,13.15774383,14.69205014,26.72831199,28.35369047,44.42045014,28.91650373,11.5723015,35.80067035,53.5213174,31.69860926,26.46306531,21.84732696,14.32420115,25.93411008,17.25069877
12.306,685.4682547,"PE(14:0/18:3(9Z,12Z,15Z))",C37H68NO8P,HMDB0008831,0.640204139,0.609128391,0.572633339,0.496838588,0.705564436,0.646031897,0.603555581,0.666485998,0.699049363,0.649907884,0.683179919,0.662483223,0.650067054,0.832119824,0.755073102,0.717073941,0.712814887,0.699531308,12.64221611,5.857607215,1.478031424,10.09805559,0.567257971,101.1910218,0.726781899,0.70659416,0.795151698,0.761739355,0.851760311,0.724774363,0.641805267,0.617214914,0.695465982,0.648950586,0.686370318,0.673078749,0.721564971,0.712900387,0.68437418,0.71521608,0.486145745,0.698159526,0.682456262,0.731787628,0.729829193,0.797012316,0.679174201,0.71378443,0.659461284
5.202,691.4424343,PS(14:1(9Z)/15:0),C35H66NO10P,HMDB0112275,220.2145671,12.83893808,15.64152855,0.489768426,0.657216583,0.604971361,0.672337316,0.588134653,245.9052965,154.7888736,134.7187553,120.5130438,135.2616541,263.7837934,139.7663457,223.2794586,249.6354327,156.6481626,0.609119029,0.604117898,0.657022689,0.605939304,0.640027199,0.645689885,159.2750334,172.2205828,242.9177809,184.6806989,177.1919463,151.1518179,145.429393,256.7129187,176.3990973,225.6406516,146.0882489,141.3063213,176.495515,168.4669621,256.838502,197.2095477,296.5767106,139.1494914,145.8180961,163.3535047,240.4633897,157.340402,154.6654097,226.8622078,201.024082
13.623,697.5046402,"PE(P-16:0/18:3(6Z,9Z,12Z)) ",C39H72NO7P,HMDB0011344,23.55162005,17.04770834,14.18932066,10.19577955,20.96465133,16.452238,28.20064989,11.42037224,15.24100541,13.12703515,12.21542159,8.006956122,9.973066299,10.56057252,8.09750636,9.741655248,9.086555898,8.419017094,6.485883337,9.661832344,9.887643675,15.4661202,67.54737503,11.56843467,15.04045191,9.58592359,7.946424304,8.341261014,31.34834239,29.1239419,30.28503047,22.6834158,23.77611631,23.73600921,12.79235009,11.00116675,15.0598248,22.39761625,31.44493223,23.09676251,12.70945587,25.66074958,27.36588595,22.0745548,23.76083289,22.33792012,27.12107373,30.87027166,11.13158585
10.982,698.4886562,"PA(16:0/20:3(8Z,11Z,14Z)) ",C39H71O8P,HMDB0115511,3.669411771,5.9846428,3.201880237,2.135454117,5.336470448,4.314816455,4.195955442,1.988105541,2.131301025,5.673007449,8.504737459,5.325791578,3.296883858,4.24913981,2.482858725,8.256973415,4.966670908,3.931626223,11.399229,7.044974099,11.3214927,12.31452068,30.28324126,7.364139752,1.849658662,0.798912277,0.83956841,2.39549492,3.029210929,3.355188655,0.938272744,1.067390136,0.794896753,2.564488219,2.556949565,2.024552325,1.127652739,2.147611666,2.346426294,1.714948274,1.329405759,3.0423452,2.228253191,2.105841364,3.174129562,1.267358565,1.885672539,2.140895524,1.717674266
14.8,699.5649184,GlcCer(d18:1/16:0),C40H77NO8,HMDB0004971,87.52574184,56.91946982,84.96593756,11.2725472,51.76252668,75.75969377,75.69035147,86.15568766,67.58300268,51.34529701,69.19623261,37.45500468,51.59546595,61.99232611,52.41188077,35.81859694,92.33518951,72.53586796,31.48355799,48.02862633,53.84302721,51.20581807,48.10041045,32.97677086,33.27843787,13.8068276,19.59388959,8.604706082,19.10755704,28.83686152,11.31194059,33.87468472,29.42711307,32.8397207,36.79404046,29.1068026,40.06316801,40.46477339,39.27941689,26.21580449,19.82880529,44.4270441,61.38950874,37.24465799,31.20303171,37.62781266,47.16797726,31.99637724,19.95618791
16.263,702.5675748, SM(d18:0/16:1(9Z)),C39H79N2O6P,HMDB0013464,47.55026036,95.8492282,116.685818,88.32631549,45.36802256,89.72473199,161.3560713,194.4657319,38.85610163,95.95066513,139.0818893,88.25965508,301.3603539,150.0302911,119.649761,100.6725366,156.7158204,121.6627264,127.8786711,116.3116721,267.7327315,106.092046,53.98708291,109.976502,99.83466749,102.1622129,112.7046683,125.8187834,185.9487214,66.74130417,31.94451655,47.79221598,73.34910495,53.95711045,77.04058876,83.70053464,80.49675531,91.62111136,64.61151881,78.65080732,46.28865396,126.8350043,110.0384829,85.63138061,94.38683642,125.1513538,69.1116303,110.7840095,91.73398645
16.271,704.5832253, SM(d18:0/16:0),C39H81N2O6P,HMDB0010168,2.25010637,1.710263527,2.062338496,2.729080497,2.317542557,2.310211233,2.439950752,18.91269914,17.19858987,2.147195979,7.548390722,20.49152162,4.946459725,3.568247544,17.16806965,17.13065237,23.70396443,14.10780785,13.00223265,15.99183914,4.919394724,6.740712659,20.68397053,4.078253176,17.26470319,14.77628572,9.022955277,4.824392186,22.00570586,14.90552512,10.03934031,4.660621974,6.225318217,2.013479696,1.974225775,3.595263909,2.24908664,5.635467037,9.319544421,2.082799735,4.262952112,3.573192667,3.853656265,3.050592813,4.194716186,2.271510948,3.515997917,2.594218417,6.6938543
15.87,718.5512565,PA(15:0/22:0),C40H79O8P,HMDB0114824,0.920369236,0.837201701,0.903667925,0.728377762,0.976864459,0.937906421,1.037416949,0.904464131,0.890834194,0.965931525,0.972376389,0.870068925,1.001580447,1.020901916,1.054771118,1.004076952,1.048708023,0.888556986,1.070522807,1.022024008,1.061443669,1.09426618,0.815326869,1.131178308,1.053298544,1.060630656,0.981140413,1.02342488,1.07685995,1.004873806,0.883466947,0.876732994,1.004663636,0.928540158,1.033744018,0.980258301,0.969211598,1.128422566,0.942009786,1.01384133,0.656106655,1.084277715,0.975183008,0.998363194,0.977999703,1.089821002,1.077384722,1.091901408,0.937201769
14.095,723.5202902,"PE(P-18:1(9Z)/18:3(9Z,12Z,15Z))",C41H74NO7P,HMDB0011444,3.434967411,9.032499101,43.02018276,290.3699977,40.49846194,301.8601539,183.1084792,908.8243096,195.5985535,339.2873913,459.2260912,156.0276296,182.563164,723.4841898,213.0108663,394.3897956,260.6936278,407.8169945,254.5332832,299.2103556,42.97824245,176.0829026,156.2215191,865.8071343,466.4785314,384.8877268,317.4875314,140.209743,27.03183411,10.50374562,7.376130634,12.53172341,46.7207254,34.23028405,106.9615928,178.6195809,131.7828752,143.969287,19.88392706,56.4259722,19.25569028,133.7664195,172.0110552,16.58656224,99.43821285,112.8753924,175.1074932,235.1989402,140.1355237
4.042,725.4267843,"PS(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))",C38H64NO10P,HMDB0112486,43.51570315,7.874660684,8.368156925,0.094821469,0.132696798,0.116322435,0.133389928,0.110426141,46.44460483,24.14473004,23.20416358,23.40072693,19.93334192,48.81421774,26.97879582,36.15668652,41.93865831,25.93136734,19.79166671,29.82430284,24.21406386,9.915601726,0.096377866,14.57389192,27.66470803,29.89510652,45.10104279,40.83865995,32.48564356,33.3238791,29.42713849,41.84349227,34.30969146,40.06299037,26.76225954,31.01208876,34.47706073,34.50974105,45.6914157,41.10875591,69.10003316,31.01187446,30.29066412,33.83200013,48.04640675,46.55552442,50.40590918,52.84911278,48.85971593
16.266,728.5832248, SM(d18:1/18:1(11Z)),C41H81N2O6P,HMDB0012100,10.14940096,20.77276314,17.16282782,16.98192631,5.943515193,14.73062607,24.67565807,29.49994362,15.44865961,24.9491491,36.4130229,14.40630583,19.55864614,47.55098922,17.63411019,20.99159631,16.69193605,18.07488095,20.37270864,21.14218615,34.17890289,30.21554896,11.83772819,31.38617484,27.60393016,15.87242534,25.55307588,33.96744652,31.75647937,23.23418518,12.77151801,12.61068652,26.37140939,9.327490189,17.17389353,19.30148952,19.63604036,16.07120282,14.84510152,22.27392444,17.15086793,25.66301804,20.67407234,20.8125451,29.89139548,26.45380526,28.70767357,19.68977223,23.04033568
16.265,730.5988754,SM(d18:1/18:0),C41H83N2O6P,HMDB0001348,8.321915975,8.386426443,26.67399315,11.44495269,8.045926738,21.15548125,15.30478656,6.756271602,20.38405173,31.88028771,17.45549875,13.63862402,16.53037174,26.48332831,42.98119433,17.16246007,44.07732452,19.88898601,18.72118703,47.17307387,29.61659177,30.63461936,22.54245554,48.73240639,53.78381209,20.05101043,30.37934765,25.38242633,33.34444279,30.78795324,32.78572164,25.21989437,24.31405203,15.22830472,9.936544736,6.77539702,14.37368175,9.104314122,11.57845024,8.359085208,10.93325748,16.21625744,6.558323375,8.285350727,8.195021413,15.87979929,15.36579351,10.5428615,9.700252886
10.97,741.5672404,"PC(O-16:1(9Z)/18:2(9Z,12Z))",C42H80NO7P,HMDB0013413,20.06828569,7.781592871,6.417046455,2.09728642,4.51990188,4.089876419,5.203037135,4.571937827,7.099886728,118.8619176,43.83868288,148.6655881,17.39167021,27.82539337,52.10177782,33.45582013,33.50010352,122.2803826,45.62619775,33.97837547,29.89786383,83.44666824,35.80167656,10.08917336,78.37770333,53.64833846,41.85473174,41.0639111,20.98173592,12.07387666,37.81576783,22.36048901,68.87947244,81.63869826,30.41010277,9.470776464,46.46102566,15.6392408,19.52274606,11.34590598,12.46628011,106.7602964,15.60509344,22.96821928,8.629009667,10.02649413,12.24930551,53.46724437,44.27726786
11.476,745.5985406,PC(P-16:0/18:0),C42H84NO7P,HMDB0011208,24.28150289,154.2204605,177.8827779,15.08105476,96.77846671,84.29900257,182.0450082,23.10934441,33.13902237,42.81735847,119.2398047,333.5636986,14.63366616,20.70898927,13.24586583,20.6178012,19.59906712,102.7872364,27.01205542,19.8841884,14.13146031,17.06679825,16.7635621,18.69945745,50.33586402,11.85637316,22.5798938,23.38847395,28.94937925,21.68268042,20.74737156,28.89152835,22.61412169,19.6982182,100.3359648,33.12175511,17.55301821,27.64733924,27.04943512,30.37679894,19.05624354,40.01174005,29.80400626,53.33767952,39.26990913,369.2425806,38.91105059,212.8693579,22.74395238
11.738,747.5202902,"PE(P-18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) ",C43H74NO7P,HMDB0011453,64.36812535,330.1324809,584.599141,414.0580181,674.4677431,395.712526,460.8442441,658.4570318,358.9660987,578.0590679,255.6607081,492.5094442,198.9404939,256.9368061,277.625081,371.1366719,401.9632974,582.0508363,533.2098268,477.2648887,254.5608382,267.8547106,243.8556008,583.099024,253.3579487,254.6294836,237.7063217,206.3392008,155.5979432,148.8007189,166.4979243,354.3112189,104.634076,183.7723616,344.208145,119.5831111,160.0739458,172.4347241,172.89265,212.5889794,144.7005007,115.1593984,172.4861156,349.347354,147.4869645,436.6103435,233.6947198,307.7043319,181.1619805
16.259,749.5359403," PE(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))",C43H76NO7P,HMDB0011452,252.8162634,621.3154769,1018.498944,813.1932592,136.3389197,566.1211513,1846.681562,1276.329843,581.0804363,1310.778414,1177.61225,1313.327553,1058.95368,1455.911393,1425.823489,1260.194899,1038.041628,1196.222525,1271.990207,1028.790288,1483.434204,1030.927113,881.3060691,1653.149337,1549.621836,1481.985262,1627.110604,1323.295765,1623.247671,1142.417324,1011.652314,848.8210893,1346.217381,494.332797,985.9101415,1217.12919,1058.323457,1676.101595,1017.290269,1408.306325,1062.871242,1117.703498,1462.724052,1278.841711,1256.113491,1217.494563,1589.961461,1331.888518,1338.072158
13.796,755.6275187,GlcCer(d18:1/20:0) ,C44H85NO8,HMDB0004973,1.298844182,1.028212257,1.021223746,0.911012997,1.176612369,1.0884328,1.088624214,1.084246444,1.07868257,1.205177026,1.186692972,1.385658481,1.218441989,1.564330959,1.326900245,1.230361157,1.176711615,1.03508479,3.71075017,1.223034007,1.399122185,1.426117005,0.881183552,1.37805207,1.284630448,1.282725303,1.207785098,1.305220647,1.339323902,1.222093025,1.013664658,1.074218047,1.22030813,1.446800572,1.14893182,1.126687598,1.587786432,1.208481625,1.141676709,1.264075122,0.824920298,1.195767125,1.168272958,1.177788374,1.250398367,1.302466328,1.224401834,1.230778254,1.09117982
11.511,757.5621551,PC(20:1(11Z)/14:1(9Z)),C42H80NO8P,HMDB0008296,7040.173268,3224.839136,487.7386464,1732.725896,14245.79577,4580.008441,921.973911,16901.01686,4662.007745,2619.999785,1369.03802,10495.55698,3089.012947,1951.101858,10691.30314,2188.062293,3263.283109,9492.627606,3719.011111,3545.247922,2206.884239,2664.92932,1692.064565,2620.579717,2538.131857,4017.494635,4593.035968,10818.29144,5710.357133,2891.85731,3232.288631,19610.70688,4001.152006,4417.095275,9665.661832,3513.841056,3136.376594,3010.250853,4327.056324,6308.505985,2089.405362,4088.344955,3158.948687,6479.105064,4538.508357,6607.617429,6622.941328,5437.313833,10603.20179
16.259,765.5672404," PC(18:3(6Z,9Z,12Z)/P-18:1(11Z)) ",C44H80NO7P,HMDB0008194,2.194143684,3.375774463,5.031407093,5.311154323,5.538758358,4.51505381,8.874775876,30.75021896,28.18846915,6.988421236,51.8542782,61.85181728,136.0623535,40.12511204,98.62445896,101.4837656,64.58879538,83.10842614,92.76800748,62.97264917,92.09927601,62.94730149,66.95171811,31.87183123,49.86568519,95.74968344,52.03012231,69.76624765,78.49167704,99.96005353,48.06952839,19.12736809,21.66388687,9.253588895,14.42349657,7.328071175,8.240515531,15.94543108,29.90974591,8.405919636,5.608209478,15.67939776,5.778169988,7.789231203,9.224313902,10.4917643,11.80456079,16.13624674,15.48907415
16.256,771.5778051,PE-NMe2(18:1(9Z)/18:1(9Z)),C43H82NO8P,HMDB0009746,11.72760051,5.617888095,14.07193828,7.107639768,4.969829342,8.707629865,14.98887218,5.183943808,10.6075827,26.97195595,32.92520406,28.27442036,24.21073256,12.78055691,47.33266426,60.48594134,24.44858232,21.21614418,35.64366295,29.3993435,26.85370446,19.7177565,23.80323164,20.9015521,28.9748558,32.07735891,18.80362791,26.16195647,27.44902753,29.7496779,27.86417336,31.11069208,31.74786373,26.63728058,23.19254527,23.88459631,23.54457034,18.75078749,11.0875541,17.40602404,15.63765993,17.36331245,18.40780029,13.81690919,17.93041655,19.54250007,25.70597661,24.76558933,12.41278008
11.624,779.546505,"PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))",C44H78NO8P,HMDB0008204,54.81009256,318.9175144,172.6643028,286.7872131,511.3680814,289.1690814,362.2130506,516.7806751,272.2322568,339.6633271,75.89170474,310.3181453,67.84489047,117.5967459,38.27975022,55.437518,257.5380013,326.5244268,453.2601326,274.7616704,38.98925368,51.13936684,50.35393885,226.3980843,15.94663781,59.71384878,111.3640318,116.9253678,60.09529472,64.4137532,121.8675978,257.7429996,65.35492234,117.3672335,242.6658976,30.16540054,48.15042518,45.27052783,26.63259307,82.65404755,122.102111,39.89886608,26.24997652,238.4015294,40.72587121,329.5381387,70.49591522,143.4028804,63.22743639
16.258,781.5621551," PC(22:4(7Z,10Z,13Z,16Z)/14:0)",C44H80NO8P,HMDB0008623,251.2727559,617.4867274,985.4793675,799.3971697,127.0828732,555.1403011,1841.507631,1255.085579,578.0194153,1300.067384,1442.905179,1306.286534,1052.176548,1438.346384,1419.430821,1251.14099,1030.563279,1185.64992,1268.83962,1018.431094,1476.904403,1282.293034,874.1886125,1625.444056,1525.265511,1475.028133,1622.810034,1318.118051,1614.81997,1138.571326,1006.903524,987.9346391,1341.463563,489.3959246,975.558714,1212.90909,1049.741346,1670.763759,1011.691845,1400.429346,1058.209356,1112.59651,1456.025276,1272.527089,1249.44875,1209.042118,1584.103227,1320.963865,1332.660181
11.516,783.5778051,"PC(22:2(13Z,16Z)/14:1(9Z))",C44H82NO8P,HMDB0008591,1052.476826,1076.449331,342.6867391,565.6682235,4516.205978,2725.540438,649.742583,1739.004731,1568.176549,1187.803477,410.4496853,587.1614092,1080.981821,447.2272139,213.8801989,180.8578515,833.9028899,934.9912045,675.6372114,595.5437138,205.1777458,582.029976,368.2971646,677.8923478,891.1294347,712.9789291,888.6298268,308.7175313,807.2444832,212.6982632,1016.298176,3025.664118,1372.341908,2861.902737,2092.031337,692.5310204,2515.570718,1403.318217,1184.322951,2303.455498,2442.597224,1336.064821,721.7156675,1576.834154,1503.15141,2597.617233,2417.471556,1517.051978,1557.874286
16.259,785.5934552,PC(18:1(9Z)/18:1(9Z)),C44H84NO8P,HMDB0000593,531.9724762,617.745361,451.2250341,415.5153204,624.792765,730.1757307,468.0657656,649.1474354,537.0385462,539.6663233,453.9039681,428.169081,795.3609624,658.7443113,748.9546125,575.0162472,745.9883209,614.2738212,715.1860318,725.625306,820.6212172,703.592359,576.1487065,677.7003882,891.8635975,699.2975252,817.1288585,551.8928221,666.1606314,735.9316651,649.957134,458.8567365,770.1272022,715.4853972,579.733398,418.6150443,583.8625226,660.2809049,491.0553603,515.0531618,429.8374817,629.6360753,607.8673733,435.9055629,543.3046127,711.7983009,661.8685221,564.7178225,404.0903466
15.863,805.5621551," PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)",C46H80NO8P,HMDB0008725,182.0259168,24.79454847,76.29064913,57.02753368,461.9581254,619.5470732,475.0354709,191.7950186,915.4404717,455.7465225,796.319237,426.3225244,192.624173,384.6197839,85.22265281,363.9367829,316.4798451,76.72771642,318.376638,151.7994908,154.4280494,100.1887312,200.8218522,508.6289327,534.6141595,79.49014594,36.73995825,72.16322946,624.7932458,618.6638731,898.5561862,961.6028856,252.1476926,355.2284257,587.9700464,386.2760518,766.9761469,574.4560785,498.9160469,1019.784598,251.4555762,391.4093032,1409.242532,375.0948794,369.8153598,590.2260321,683.3114701,536.7860771,857.9205286
16.258,809.5934552,"PC(22:4(7Z,10Z,13Z,16Z)/16:0)",C46H84NO8P,HMDB0008626,102.8612006,109.0745942,190.1296987,94.90289449,107.4879294,339.0030261,277.5378591,54.69803097,217.6878098,279.2060325,277.8742309,219.2221822,171.3319912,249.555799,263.9966878,303.5021471,184.2563184,137.2694282,224.1719541,182.9454661,325.6879426,273.3923783,247.1782459,376.1406658,306.9808308,306.0768576,264.8932608,253.8135121,288.6541796,363.1479851,353.2062559,327.864998,417.8062105,307.806746,176.3531234,338.291713,346.8722928,269.9418644,371.4301081,201.4582614,198.9203342,289.2960961,324.6303563,343.6358592,386.4027675,243.5218055,305.1465321,388.0278931,334.2918697
12.032,809.6744689,GlcCer(d18:1/24:1(15Z)),C48H91NO8,HMDB0004975,3.141462132,2.659132643,2.784904818,2.356033889,3.298106158,2.912323509,9.773713852,10.61694305,3.125944666,3.112701014,3.355403688,2.857997212,3.213676332,3.773136535,3.411602185,3.353402977,3.164314821,2.952604815,3.27784958,3.221581633,3.66255674,3.847510932,2.73797029,3.663789514,3.567338975,3.566816214,3.419082285,3.970097798,3.691637868,3.736380773,3.180829137,3.069281487,3.316343863,3.075741623,3.241107041,11.94153697,9.465420911,8.557229587,3.216750975,8.471900364,2.38453272,3.364803955,3.231149646,3.262153073,3.415098411,9.877806055,3.366107705,3.40273493,3.152725584
6.814,918.5234597,PIP(16:0/18:0),C43H84O16P2,HMDB0009923,27.64454205,25.55133022,35.39904404,38.53771149,31.19160907,25.16212703,41.319618,43.04797163,27.39026857,55.33705165,58.93234722,50.89640799,64.49828769,39.78925721,63.68416114,45.17537648,42.80603804,21.60845995,37.153189,36.88266936,32.35065269,45.95658023,99.54220129,32.2048434,38.14690012,31.93008926,24.73233494,37.99640411,43.86472726,45.87887047,41.83140084,31.560973,38.01269741,34.27728225,34.90741001,33.99342176,33.28287899,35.18439336,41.97382266,39.09007011,34.20482607,40.09632142,38.70038982,34.54065616,42.05862382,43.35873135,35.38889916,50.90725098,33.95014017