{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002837","ANALYSIS_ID":"AN004639","VERSION":"1","CREATED_ON":"August 22, 2023, 12:07 pm"},

"PROJECT":{"PROJECT_TITLE":"Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide reduce microglial reactivity and are associated with lower anxiety-like behavior","PROJECT_SUMMARY":"Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice and humans. However, the biological pathways behind these behavioral changes are not well understood. To begin to study these pathways, C57BL/6 mice were fed a standard diet with or without GOS supplementation for 3 weeks prior to testing on the open field. After behavioral testing, colonic contents and serum were collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS significantly reduced anxiety-like behavior (i.e., increased time in the center (p < 0.05)). Time in the center was significantly correlated with serum methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing analyses showed that GOS significantly increased Akkermansia, which is known to metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce anxiety-like behavior and affect microglial activity, we first tested mI3A effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then treated mice with an intraperitoneal injection of mI3A or vehicle control, and found that mice given mI3A had lower CCL2 in the prefrontal cortex and hippocampus, as well as a reduction in a composite behavioral score in the open field. Together, these data support a novel pathway through which GOS reduces anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A, which is elevated by GOS, reduces microglial CCL2, which in turn reduces anxiety-like behavior.","INSTITUTE":"National Center for Advancing Translational Sciences","LAST_NAME":"Spencer","FIRST_NAME":"Kyle","ADDRESS":"9800 Medical Center Dr, Rockville, MD 20850","EMAIL":"kyle.spencer@nih.gov","PHONE":"9897084858"},

"STUDY":{"STUDY_TITLE":"Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide reduce microglial reactivity and are associated with lower anxiety-like behavior (Blood)","STUDY_SUMMARY":"Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice and humans. However, the biological pathways behind these behavioral changes are not well understood. To begin to study these pathways, C57BL/6 mice were fed a standard diet with or without GOS supplementation for 3 weeks prior to testing on the open field. After behavioral testing, colonic contents and serum were collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS significantly reduced anxiety-like behavior (i.e., increased time in the center (p < 0.05)). Time in the center was significantly correlated with serum methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing analyses showed that GOS significantly increased Akkermansia, which is known to metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce anxiety-like behavior and affect microglial activity, we first tested mI3A effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then treated mice with an intraperitoneal injection of mI3A or vehicle control, and found that mice given mI3A had lower CCL2 in the prefrontal cortex and hippocampus, as well as a reduction in a composite behavioral score in the open field. Together, these data support a novel pathway through which GOS reduces anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A, which is elevated by GOS, reduces microglial CCL2, which in turn reduces anxiety-like behavior.","INSTITUTE":"National Center for Advancing Translational Sciences","LAST_NAME":"Spencer","FIRST_NAME":"Kyle","ADDRESS":"9800 Medical Center Dr, Rockville, MD 20850","EMAIL":"kyle.spencer@nih.gov","PHONE":"9897084858"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"NACH-00271",
"Factors":{"GROUP_ID":"GOS"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00272",
"Factors":{"GROUP_ID":"GOS"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00273",
"Factors":{"GROUP_ID":"GOS"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00274",
"Factors":{"GROUP_ID":"GOS"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00275",
"Factors":{"GROUP_ID":"GOS"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00276",
"Factors":{"GROUP_ID":"CON"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00277",
"Factors":{"GROUP_ID":"CON"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00278",
"Factors":{"GROUP_ID":"CON"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00279",
"Factors":{"GROUP_ID":"CON"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00280",
"Factors":{"GROUP_ID":"CON"}
},
{
"Subject ID":"-",
"Sample ID":"NACH-00281",
"Factors":{"GROUP_ID":"CON"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"After euthanasia the serum of the mice were collected and sent to Metabolon Inc for UPLC-MS Analysis.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"The mice were fed either a control diet or a diet supplemented with 10% galactooligosaccharide for 3 weeks. After the 3 weeks had elapsed the mice were euthanized and the colonic contents were collected."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The colonic contents were sent to Metabolon who then performed the sample preparation prior to UPLC-MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"High pH (LC/MS Neg)","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity","COLUMN_NAME":"Waters Acquity BEH C18 (100 x 2mm, 1.7um)","SOLVENT_A":"-","SOLVENT_B":"-","FLOW_GRADIENT":"-","FLOW_RATE":"-","COLUMN_TEMPERATURE":"-"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"Other","ION_MODE":"NEGATIVE","MS_COMMENTS":"Metabolon (LC/MS Neg)"},

"MS_METABOLITE_DATA":{
"Units":"Relative Abundance",

"Data":[{"Metabolite":"(12 or 13)-methylmyristate (a15:0 or i15:0)","NACH-00271":"1.4032","NACH-00272":"0.8098","NACH-00273":"1.5299","NACH-00274":"1.3499","NACH-00275":"0.7722","NACH-00276":"1.1164","NACH-00277":"0.8538","NACH-00278":"1","NACH-00279":"0.8799","NACH-00280":"0.8594","NACH-00281":"1.1646"},{"Metabolite":"(14 or 15)-methylpalmitate (a17:0 or i17:0)","NACH-00271":"1.0764","NACH-00272":"0.8042","NACH-00273":"1.4342","NACH-00274":"1.4871","NACH-00275":"0.6268","NACH-00276":"1.0341","NACH-00277":"0.8825","NACH-00278":"0.9531","NACH-00279":"1","NACH-00280":"0.9184","NACH-00281":"1.3137"},{"Metabolite":"(16 or 17)-methylstearate (a19:0 or i19:0)","NACH-00271":"1.3275","NACH-00272":"0.861","NACH-00273":"1.4733","NACH-00274":"1.8188","NACH-00275":"0.5996","NACH-00276":"0.9749","NACH-00277":"0.7538","NACH-00278":"1.0505","NACH-00279":"1","NACH-00280":"0.91","NACH-00281":"1.2277"},{"Metabolite":"(2 or 3)-decenoate (10:1n7 or n8)","NACH-00271":"1.3999","NACH-00272":"0.9562","NACH-00273":"1.1618","NACH-00274":"2.7019","NACH-00275":"0.7576","NACH-00276":"1.0183","NACH-00277":"0.9082","NACH-00278":"1","NACH-00279":"0.7474","NACH-00280":"0.8082","NACH-00281":"1.0591"},{"Metabolite":"1,5-anhydroglucitol (1,5-AG)","NACH-00271":"0.9416","NACH-00272":"0.8774","NACH-00273":"0.9095","NACH-00274":"1.0665","NACH-00275":"1.0139","NACH-00276":"1","NACH-00277":"1.0109","NACH-00278":"1.0324","NACH-00279":"0.8817","NACH-00280":"0.7543","NACH-00281":"1.0391"},{"Metabolite":"1-arachidonoyl-GPA (20:4)","NACH-00271":"1.0055","NACH-00272":"0.8957","NACH-00273":"0.6982","NACH-00274":"1.0457","NACH-00275":"0.7393","NACH-00276":"1.1136","NACH-00277":"0.8024","NACH-00278":"1","NACH-00279":"1.2513","NACH-00280":"0.9679","NACH-00281":"1.1404"},{"Metabolite":"1-arachidonoyl-GPI (20:4)*","NACH-00271":"0.5702","NACH-00272":"0.8251","NACH-00273":"1.0613","NACH-00274":"1.2198","NACH-00275":"0.8118","NACH-00276":"1.2985","NACH-00277":"1","NACH-00278":"1.0514","NACH-00279":"1.1219","NACH-00280":"0.8636","NACH-00281":"0.8727"},{"Metabolite":"1-arachidonylglycerol (20:4)","NACH-00271":"1.9471","NACH-00272":"0.3904","NACH-00273":"0.4579","NACH-00274":"1.4274","NACH-00275":"0.7323","NACH-00276":"1.3504","NACH-00277":"1","NACH-00278":"1.2986","NACH-00279":"1.0815","NACH-00280":"0.5676","NACH-00281":"0.8572"},{"Metabolite":"1-carboxyethylisoleucine","NACH-00271":"0.8587","NACH-00272":"1.6985","NACH-00273":"0.8728","NACH-00274":"0.5289","NACH-00275":"1.5614","NACH-00276":"1.1533","NACH-00277":"1.0972","NACH-00278":"0.7097","NACH-00279":"1","NACH-00280":"1.2762","NACH-00281":"0.7717"},{"Metabolite":"1-carboxyethylleucine","NACH-00271":"1.1893","NACH-00272":"1.6387","NACH-00273":"0.9574","NACH-00274":"0.608","NACH-00275":"1.3466","NACH-00276":"1","NACH-00277":"1.1746","NACH-00278":"0.5754","NACH-00279":"0.9699","NACH-00280":"1.164","NACH-00281":"0.5853"},{"Metabolite":"1-carboxyethylphenylalanine","NACH-00271":"2.055","NACH-00272":"1.5676","NACH-00273":"0.9292","NACH-00274":"0.6132","NACH-00275":"1.2113","NACH-00276":"1","NACH-00277":"1.1753","NACH-00278":"0.5399","NACH-00279":"0.8827","NACH-00280":"1.1298","NACH-00281":"0.4991"},{"Metabolite":"1-carboxyethyltyrosine","NACH-00271":"4.6688","NACH-00272":"2.0896","NACH-00273":"1.1179","NACH-00274":"0.5773","NACH-00275":"2.2199","NACH-00276":"0.9891","NACH-00277":"1","NACH-00278":"0.6031","NACH-00279":"0.6754","NACH-00280":"0.9853","NACH-00281":"1.1619"},{"Metabolite":"1-carboxyethylvaline","NACH-00271":"1.1782","NACH-00272":"1.7611","NACH-00273":"0.9822","NACH-00274":"0.7706","NACH-00275":"1.2792","NACH-00276":"1.0823","NACH-00277":"1.1261","NACH-00278":"0.5525","NACH-00279":"0.9087","NACH-00280":"1","NACH-00281":"0.8146"},{"Metabolite":"1-dihomo-linolenylglycerol (20:3)","NACH-00271":"0.4555","NACH-00272":"0.79","NACH-00273":"0.5474","NACH-00274":"0.9367","NACH-00275":"1.1977","NACH-00276":"1","NACH-00277":"0.5608","NACH-00278":"1.8011","NACH-00279":"1.7049","NACH-00280":"1.093","NACH-00281":"1.968"},{"Metabolite":"1-dihomo-linoleoylglycerol (20:2)","NACH-00271":"0.6168","NACH-00272":"0.4689","NACH-00273":"1.1279","NACH-00274":"1.8209","NACH-00275":"0.808","NACH-00276":"1","NACH-00277":"0.7614","NACH-00278":"1.1911","NACH-00279":"1.4695","NACH-00280":"0.675","NACH-00281":"1.3862"},{"Metabolite":"1-docosahexaenoylglycerol (22:6)","NACH-00271":"1.7782","NACH-00272":"0.3687","NACH-00273":"0.8254","NACH-00274":"1.8135","NACH-00275":"0.8581","NACH-00276":"1.3739","NACH-00277":"0.8153","NACH-00278":"1.7238","NACH-00279":"1.5647","NACH-00280":"0.6924","NACH-00281":"1"},{"Metabolite":"1-heptadecenoylglycerol (17:1)*","NACH-00271":"0.2118","NACH-00272":"0.9651","NACH-00273":"0.5551","NACH-00274":"1.6104","NACH-00275":"0.8127","NACH-00276":"1","NACH-00277":"0.4844","NACH-00278":"1.267","NACH-00279":"1.9435","NACH-00280":"1.1529","NACH-00281":"2.2615"},{"Metabolite":"1-linolenoylglycerol (18:3)","NACH-00271":"0.4553","NACH-00272":"0.8756","NACH-00273":"1.1469","NACH-00274":"1.701","NACH-00275":"0.9727","NACH-00276":"1","NACH-00277":"0.6983","NACH-00278":"1.228","NACH-00279":"1.4048","NACH-00280":"0.7625","NACH-00281":"1.2392"},{"Metabolite":"1-linoleoyl-GPA (18:2)*","NACH-00271":"1.4042","NACH-00272":"0.7453","NACH-00273":"0.729","NACH-00274":"1.0458","NACH-00275":"0.9432","NACH-00276":"1","NACH-00277":"0.677","NACH-00278":"1.069","NACH-00279":"1.0927","NACH-00280":"0.8538","NACH-00281":"1.1577"},{"Metabolite":"1-linoleoyl-GPG (18:2)*","NACH-00271":"1.1511","NACH-00272":"0.641","NACH-00273":"1","NACH-00274":"1.0795","NACH-00275":"0.6504","NACH-00276":"1.1018","NACH-00277":"0.6745","NACH-00278":"0.7181","NACH-00279":"1.2322","NACH-00280":"0.8284","NACH-00281":"1.1208"},{"Metabolite":"1-linoleoyl-GPI (18:2)*","NACH-00271":"1.0676","NACH-00272":"1","NACH-00273":"1.0798","NACH-00274":"1.2057","NACH-00275":"0.927","NACH-00276":"1.2723","NACH-00277":"0.9466","NACH-00278":"1.1611","NACH-00279":"0.9627","NACH-00280":"0.7907","NACH-00281":"0.8051"},{"Metabolite":"1-linoleoyl-GPS (18:2)*","NACH-00271":"0.5888","NACH-00272":"0.8408","NACH-00273":"2.1228","NACH-00274":"1","NACH-00275":"0.3841","NACH-00276":"1.2693","NACH-00277":"0.6015","NACH-00278":"0.9373","NACH-00279":"1.3975","NACH-00280":"1.2954","NACH-00281":"2.4578"},{"Metabolite":"1-linoleoylglycerol (18:2)","NACH-00271":"0.6704","NACH-00272":"0.6583","NACH-00273":"0.7039","NACH-00274":"2.1318","NACH-00275":"1","NACH-00276":"1.3246","NACH-00277":"0.85","NACH-00278":"1.4814","NACH-00279":"1.8168","NACH-00280":"0.937","NACH-00281":"1.6551"},{"Metabolite":"1-myristoylglycerol (14:0)","NACH-00271":"0.8698","NACH-00272":"0.936","NACH-00273":"1.0003","NACH-00274":"2.0382","NACH-00275":"0.9674","NACH-00276":"0.9997","NACH-00277":"0.9809","NACH-00278":"1.3021","NACH-00279":"1.7857","NACH-00280":"0.8698","NACH-00281":"1.4756"},{"Metabolite":"1-oleoyl-GPG (18:1)*","NACH-00271":"1.2243","NACH-00272":"0.7548","NACH-00273":"0.8019","NACH-00274":"1.019","NACH-00275":"0.7414","NACH-00276":"1.1274","NACH-00277":"0.6435","NACH-00278":"0.5809","NACH-00279":"1.4409","NACH-00280":"1","NACH-00281":"1.6562"},{"Metabolite":"1-oleoyl-GPI (18:1)","NACH-00271":"1.0047","NACH-00272":"1.013","NACH-00273":"0.8893","NACH-00274":"0.8998","NACH-00275":"0.7543","NACH-00276":"1.1842","NACH-00277":"0.8453","NACH-00278":"0.8987","NACH-00279":"1.0333","NACH-00280":"1.0414","NACH-00281":"1"},{"Metabolite":"1-oleoyl-GPS (18:1)","NACH-00271":"0.847","NACH-00272":"1.4819","NACH-00273":"1.4591","NACH-00274":"0.4509","NACH-00275":"0.7776","NACH-00276":"1","NACH-00277":"0.7969","NACH-00278":"0.7114","NACH-00279":"1.32","NACH-00280":"1.6664","NACH-00281":"3.5182"},{"Metabolite":"1-oleoylglycerol (18:1)","NACH-00271":"0.2201","NACH-00272":"0.7399","NACH-00273":"1.3572","NACH-00274":"1.7733","NACH-00275":"0.6322","NACH-00276":"1.0603","NACH-00277":"0.5556","NACH-00278":"1","NACH-00279":"2.1239","NACH-00280":"0.9983","NACH-00281":"2.1313"},{"Metabolite":"1-palmitoleoylglycerol (16:1)*","NACH-00271":"0.1731","NACH-00272":"0.9962","NACH-00273":"1.2847","NACH-00274":"4.0577","NACH-00275":"0.7474","NACH-00276":"0.8529","NACH-00277":"0.6989","NACH-00278":"1.1524","NACH-00279":"1.9006","NACH-00280":"1","NACH-00281":"1.655"},{"Metabolite":"1-palmitoyl-GPA (16:0)","NACH-00271":"0.7699","NACH-00272":"0.9355","NACH-00273":"0.6396","NACH-00274":"1","NACH-00275":"1.2986","NACH-00276":"0.8339","NACH-00277":"0.8516","NACH-00278":"1.1947","NACH-00279":"1.2296","NACH-00280":"1.1063","NACH-00281":"1.4116"},{"Metabolite":"1-palmitoyl-GPG (16:0)*","NACH-00271":"1.5498","NACH-00272":"0.7264","NACH-00273":"1","NACH-00274":"1.009","NACH-00275":"0.7747","NACH-00276":"1.1823","NACH-00277":"0.646","NACH-00278":"0.7069","NACH-00279":"1.3123","NACH-00280":"0.8788","NACH-00281":"1.6409"},{"Metabolite":"1-palmitoyl-GPI (16:0)","NACH-00271":"0.936","NACH-00272":"0.9068","NACH-00273":"0.945","NACH-00274":"0.9975","NACH-00275":"1.0515","NACH-00276":"1.3614","NACH-00277":"1","NACH-00278":"1.4516","NACH-00279":"1.0303","NACH-00280":"1.1093","NACH-00281":"0.8415"},{"Metabolite":"1-palmitoyl-GPS (16:0)*","NACH-00271":"0.6841","NACH-00272":"1.3461","NACH-00273":"0.8622","NACH-00274":"0.627","NACH-00275":"0.6786","NACH-00276":"1.0736","NACH-00277":"1.0247","NACH-00278":"0.4955","NACH-00279":"1.5363","NACH-00280":"1.3456","NACH-00281":"1"},{"Metabolite":"1-palmitoylglycerol (16:0)","NACH-00271":"0.6847","NACH-00272":"0.7552","NACH-00273":"1.1118","NACH-00274":"1.1911","NACH-00275":"1","NACH-00276":"0.904","NACH-00277":"0.633","NACH-00278":"1.7971","NACH-00279":"1.2637","NACH-00280":"0.8061","NACH-00281":"1.9656"},{"Metabolite":"1-stearoyl-GPG (18:0)","NACH-00271":"1.9118","NACH-00272":"0.9015","NACH-00273":"0.7635","NACH-00274":"1","NACH-00275":"0.9817","NACH-00276":"1.3966","NACH-00277":"1.0514","NACH-00278":"0.7963","NACH-00279":"1.1601","NACH-00280":"1.0472","NACH-00281":"0.7396"},{"Metabolite":"1-stearoyl-GPI (18:0)","NACH-00271":"0.9377","NACH-00272":"0.7927","NACH-00273":"0.9096","NACH-00274":"1.0855","NACH-00275":"1","NACH-00276":"1.297","NACH-00277":"1.1409","NACH-00278":"1.1368","NACH-00279":"1.0286","NACH-00280":"0.9141","NACH-00281":"0.7877"},{"Metabolite":"10-heptadecenoate (17:1n7)","NACH-00271":"0.9526","NACH-00272":"0.6688","NACH-00273":"1.6242","NACH-00274":"1.9104","NACH-00275":"0.5984","NACH-00276":"1.1899","NACH-00277":"0.9538","NACH-00278":"1","NACH-00279":"1.0506","NACH-00280":"0.9957","NACH-00281":"1.3487"},{"Metabolite":"10-nonadecenoate (19:1n9)","NACH-00271":"1.1126","NACH-00272":"0.671","NACH-00273":"1.6451","NACH-00274":"1.5703","NACH-00275":"0.5523","NACH-00276":"1.0811","NACH-00277":"0.8384","NACH-00278":"1","NACH-00279":"0.909","NACH-00280":"0.9298","NACH-00281":"1.2463"},{"Metabolite":"10-undecenoate (11:1n1)","NACH-00271":"2.4068","NACH-00272":"0.6735","NACH-00273":"1.5112","NACH-00274":"1.4624","NACH-00275":"0.72","NACH-00276":"1.4613","NACH-00277":"0.8937","NACH-00278":"1.075","NACH-00279":"0.5852","NACH-00280":"1","NACH-00281":"0.6517"},{"Metabolite":"12,13-DiHOME","NACH-00271":"1.3257","NACH-00272":"0.5118","NACH-00273":"1.212","NACH-00274":"1.0882","NACH-00275":"0.4455","NACH-00276":"1.0637","NACH-00277":"1.1867","NACH-00278":"1","NACH-00279":"0.7206","NACH-00280":"0.99","NACH-00281":"0.7713"},{"Metabolite":"12-HEPE","NACH-00271":"0.439","NACH-00272":"1.0968","NACH-00273":"1","NACH-00274":"1.5631","NACH-00275":"0.3278","NACH-00276":"1.3346","NACH-00277":"1.04","NACH-00278":"0.3657","NACH-00279":"0.9453","NACH-00280":"1.401","NACH-00281":"0.752"},{"Metabolite":"12-HETE","NACH-00271":"1.4152","NACH-00272":"1.0997","NACH-00273":"0.8267","NACH-00274":"1.2224","NACH-00275":"0.3275","NACH-00276":"0.8951","NACH-00277":"1.0629","NACH-00278":"0.3582","NACH-00279":"1","NACH-00280":"1.5063","NACH-00281":"0.7802"},{"Metabolite":"12-HHTrE","NACH-00271":"1.9161","NACH-00272":"1.2142","NACH-00273":"1.1166","NACH-00274":"1","NACH-00275":"0.4504","NACH-00276":"0.679","NACH-00277":"0.8808","NACH-00278":"0.491","NACH-00279":"0.8426","NACH-00280":"1.6468","NACH-00281":"1.0788"},{"Metabolite":"13-HODE + 9-HODE","NACH-00271":"1","NACH-00272":"0.5747","NACH-00273":"1.0234","NACH-00274":"1.1681","NACH-00275":"0.3706","NACH-00276":"1.3737","NACH-00277":"1.0817","NACH-00278":"1.0561","NACH-00279":"0.9088","NACH-00280":"0.8754","NACH-00281":"0.8586"},{"Metabolite":"14-HDoHE/17-HDoHE","NACH-00271":"0.7763","NACH-00272":"1.063","NACH-00273":"1","NACH-00274":"1.4695","NACH-00275":"0.3191","NACH-00276":"1.5625","NACH-00277":"0.8964","NACH-00278":"0.4103","NACH-00279":"1.0696","NACH-00280":"1.0296","NACH-00281":"0.9489"},{"Metabolite":"16-hydroxypalmitate","NACH-00271":"1.6623","NACH-00272":"0.6075","NACH-00273":"1.2474","NACH-00274":"1.1992","NACH-00275":"0.4303","NACH-00276":"1","NACH-00277":"1.1126","NACH-00278":"1.0265","NACH-00279":"0.5119","NACH-00280":"0.5783","NACH-00281":"0.6116"},{"Metabolite":"18-methylnonadecanoate (i20:0)","NACH-00271":"1.1308","NACH-00272":"0.6243","NACH-00273":"0.6442","NACH-00274":"0.7309","NACH-00275":"0.6829","NACH-00276":"1","NACH-00277":"0.6408","NACH-00278":"1.0957","NACH-00279":"1.0648","NACH-00280":"1.0386","NACH-00281":"1.0133"},{"Metabolite":"1H-indole-7-acetic acid","NACH-00271":"0.9014","NACH-00272":"0.8108","NACH-00273":"0.6706","NACH-00274":"1.2246","NACH-00275":"1.2331","NACH-00276":"1.0775","NACH-00277":"1","NACH-00278":"0.9127","NACH-00279":"1.0882","NACH-00280":"1.0412","NACH-00281":"0.8844"},{"Metabolite":"2''-deoxyuridine","NACH-00271":"2.0401","NACH-00272":"0.7328","NACH-00273":"0.7423","NACH-00274":"1.1036","NACH-00275":"1.2326","NACH-00276":"0.9262","NACH-00277":"1","NACH-00278":"1.0511","NACH-00279":"0.7864","NACH-00280":"0.8135","NACH-00281":"1.0278"},{"Metabolite":"2''-O-methyluridine","NACH-00271":"1.3384","NACH-00272":"1.1537","NACH-00273":"1","NACH-00274":"0.7699","NACH-00275":"0.8761","NACH-00276":"1.2987","NACH-00277":"1.6708","NACH-00278":"0.9589","NACH-00279":"0.9056","NACH-00280":"1.1982","NACH-00281":"0.8029"},{"Metabolite":"2,3-dihydroxy-2-methylbutyrate","NACH-00271":"0.9686","NACH-00272":"1.6882","NACH-00273":"1.4265","NACH-00274":"1.104","NACH-00275":"1.4065","NACH-00276":"0.7579","NACH-00277":"1","NACH-00278":"0.879","NACH-00279":"0.8961","NACH-00280":"0.8076","NACH-00281":"1.0982"},{"Metabolite":"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*","NACH-00271":"0.8629","NACH-00272":"1.0945","NACH-00273":"1","NACH-00274":"0.8677","NACH-00275":"1.05","NACH-00276":"1.2423","NACH-00277":"1.076","NACH-00278":"0.9541","NACH-00279":"0.8256","NACH-00280":"0.9238","NACH-00281":"1.2386"},{"Metabolite":"2-amino-p-cresol sulfate","NACH-00271":"0.4156","NACH-00272":"0.6616","NACH-00273":"0.4156","NACH-00274":"1.3597","NACH-00275":"1.0976","NACH-00276":"0.5092","NACH-00277":"1.6001","NACH-00278":"0.5813","NACH-00279":"1.0452","NACH-00280":"0.9548","NACH-00281":"1.4807"},{"Metabolite":"2-aminophenol sulfate","NACH-00271":"1.1368","NACH-00272":"0.9131","NACH-00273":"0.8565","NACH-00274":"0.6105","NACH-00275":"1.0514","NACH-00276":"1.07","NACH-00277":"0.7934","NACH-00278":"1","NACH-00279":"0.6703","NACH-00280":"1.1175","NACH-00281":"1.8771"},{"Metabolite":"2-arachidonoylglycerol (20:4)","NACH-00271":"1.6416","NACH-00272":"0.4964","NACH-00273":"0.7646","NACH-00274":"1.8847","NACH-00275":"0.6572","NACH-00276":"1","NACH-00277":"0.8838","NACH-00278":"1.6058","NACH-00279":"1.5654","NACH-00280":"0.6888","NACH-00281":"1.1625"},{"Metabolite":"2-hydroxy-3-methylvalerate","NACH-00271":"0.7191","NACH-00272":"1.0329","NACH-00273":"0.8927","NACH-00274":"0.9671","NACH-00275":"0.8394","NACH-00276":"1.3043","NACH-00277":"1.2359","NACH-00278":"0.9069","NACH-00279":"1.0384","NACH-00280":"1.0373","NACH-00281":"1"},{"Metabolite":"2-hydroxyarachidate*","NACH-00271":"1.2581","NACH-00272":"0.4977","NACH-00273":"1.1261","NACH-00274":"1","NACH-00275":"0.8545","NACH-00276":"1.0258","NACH-00277":"1.0666","NACH-00278":"1.2456","NACH-00279":"0.7013","NACH-00280":"0.6807","NACH-00281":"0.6775"},{"Metabolite":"2-hydroxydecanoate","NACH-00271":"1.5167","NACH-00272":"0.5656","NACH-00273":"0.9588","NACH-00274":"1.1454","NACH-00275":"0.6343","NACH-00276":"1.2938","NACH-00277":"1.1","NACH-00278":"1.1536","NACH-00279":"0.8273","NACH-00280":"1","NACH-00281":"0.6606"},{"Metabolite":"2-hydroxylaurate","NACH-00271":"1.2107","NACH-00272":"0.5849","NACH-00273":"1","NACH-00274":"1.092","NACH-00275":"0.5604","NACH-00276":"1.3642","NACH-00277":"1.4611","NACH-00278":"1.0606","NACH-00279":"0.779","NACH-00280":"0.9717","NACH-00281":"0.9398"},{"Metabolite":"2-hydroxyoctanoate","NACH-00271":"1.3171","NACH-00272":"0.6515","NACH-00273":"0.9667","NACH-00274":"1","NACH-00275":"0.8823","NACH-00276":"1.1527","NACH-00277":"1.0237","NACH-00278":"1.0201","NACH-00279":"0.8245","NACH-00280":"1.094","NACH-00281":"0.7554"},{"Metabolite":"2-hydroxyoleate","NACH-00271":"1.3057","NACH-00272":"0.5524","NACH-00273":"1.0485","NACH-00274":"0.9695","NACH-00275":"0.7258","NACH-00276":"1.1874","NACH-00277":"1.1821","NACH-00278":"1","NACH-00279":"1.0033","NACH-00280":"0.6386","NACH-00281":"0.9366"},{"Metabolite":"2-hydroxypalmitate","NACH-00271":"1.5897","NACH-00272":"0.7606","NACH-00273":"1.1709","NACH-00274":"1.6338","NACH-00275":"0.7043","NACH-00276":"1.3549","NACH-00277":"1.5003","NACH-00278":"1","NACH-00279":"0.9062","NACH-00280":"0.9604","NACH-00281":"0.8723"},{"Metabolite":"2-hydroxystearate","NACH-00271":"1.2448","NACH-00272":"0.8772","NACH-00273":"0.9519","NACH-00274":"1.3603","NACH-00275":"0.681","NACH-00276":"1.338","NACH-00277":"1.337","NACH-00278":"0.8954","NACH-00279":"1.0988","NACH-00280":"1","NACH-00281":"0.9984"},{"Metabolite":"2-linoleoylglycerol (18:2)","NACH-00271":"0.6584","NACH-00272":"0.7657","NACH-00273":"1","NACH-00274":"2.9649","NACH-00275":"0.9031","NACH-00276":"1.213","NACH-00277":"0.8268","NACH-00278":"1.2875","NACH-00279":"1.7082","NACH-00280":"0.8314","NACH-00281":"1.6707"},{"Metabolite":"2-methylbutyrylglycine","NACH-00271":"0.4689","NACH-00272":"1","NACH-00273":"0.7081","NACH-00274":"0.6051","NACH-00275":"1.239","NACH-00276":"1.9331","NACH-00277":"1.2867","NACH-00278":"0.9571","NACH-00279":"0.9904","NACH-00280":"1.0471","NACH-00281":"1.0621"},{"Metabolite":"2-methylcitrate/homocitrate","NACH-00271":"0.4256","NACH-00272":"1.124","NACH-00273":"0.9214","NACH-00274":"1.1819","NACH-00275":"1","NACH-00276":"0.9365","NACH-00277":"1.1468","NACH-00278":"0.727","NACH-00279":"0.925","NACH-00280":"1.0014","NACH-00281":"1.0432"},{"Metabolite":"2-naphthol sulfate","NACH-00271":"0.5735","NACH-00272":"1","NACH-00273":"0.8968","NACH-00274":"0.8649","NACH-00275":"0.9039","NACH-00276":"1.4847","NACH-00277":"1.478","NACH-00278":"1.3453","NACH-00279":"0.8473","NACH-00280":"1.0873","NACH-00281":"1.0109"},{"Metabolite":"2-oleoylglycerol (18:1)","NACH-00271":"0.1711","NACH-00272":"0.8422","NACH-00273":"1.2801","NACH-00274":"1.197","NACH-00275":"0.8153","NACH-00276":"0.9938","NACH-00277":"0.4951","NACH-00278":"1","NACH-00279":"2.1933","NACH-00280":"1.1097","NACH-00281":"3.1986"},{"Metabolite":"2-oxindole-3-acetate","NACH-00271":"0.9877","NACH-00272":"1.0533","NACH-00273":"0.8907","NACH-00274":"0.5848","NACH-00275":"1","NACH-00276":"0.5848","NACH-00277":"0.6438","NACH-00278":"1.1296","NACH-00279":"0.5848","NACH-00280":"1.2569","NACH-00281":"1.8221"},{"Metabolite":"2-palmitoleoyl-GPC (16:1)*","NACH-00271":"0.5829","NACH-00272":"1.1853","NACH-00273":"0.8029","NACH-00274":"1.3099","NACH-00275":"0.7631","NACH-00276":"1.0504","NACH-00277":"1","NACH-00278":"0.6244","NACH-00279":"1.0015","NACH-00280":"1.1727","NACH-00281":"0.827"},{"Metabolite":"2-palmitoleoylglycerol (16:1)*","NACH-00271":"0.4311","NACH-00272":"0.9856","NACH-00273":"1.1693","NACH-00274":"2.5635","NACH-00275":"0.8031","NACH-00276":"0.8123","NACH-00277":"0.4311","NACH-00278":"1.0144","NACH-00279":"1.6947","NACH-00280":"0.91","NACH-00281":"1.2143"},{"Metabolite":"2-palmitoyl-GPC (16:0)*","NACH-00271":"0.5878","NACH-00272":"1.0402","NACH-00273":"0.9917","NACH-00274":"1.032","NACH-00275":"1.1143","NACH-00276":"1.1082","NACH-00277":"1","NACH-00278":"0.9107","NACH-00279":"1.0843","NACH-00280":"0.9936","NACH-00281":"0.8107"},{"Metabolite":"2-stearoyl-GPE (18:0)*","NACH-00271":"0.844","NACH-00272":"1","NACH-00273":"0.74","NACH-00274":"0.9849","NACH-00275":"1.3587","NACH-00276":"1.257","NACH-00277":"0.8912","NACH-00278":"1.285","NACH-00279":"1.4497","NACH-00280":"1.2612","NACH-00281":"0.866"},{"Metabolite":"3,4-methylene heptanoylglycine","NACH-00271":"0.6591","NACH-00272":"0.6667","NACH-00273":"1.0166","NACH-00274":"1.1917","NACH-00275":"0.8105","NACH-00276":"1.5508","NACH-00277":"1.1091","NACH-00278":"1.029","NACH-00279":"0.6066","NACH-00280":"1","NACH-00281":"0.7863"},{"Metabolite":"3,5-dichloro-2,6-dihydroxybenzoic acid","NACH-00271":"0.9581","NACH-00272":"1.064","NACH-00273":"0.8213","NACH-00274":"1.1745","NACH-00275":"1.1904","NACH-00276":"0.9181","NACH-00277":"1.2044","NACH-00278":"1.0091","NACH-00279":"0.873","NACH-00280":"1","NACH-00281":"0.674"},{"Metabolite":"3-(4-hydroxyphenyl)lactate","NACH-00271":"1.5286","NACH-00272":"1.2296","NACH-00273":"0.8352","NACH-00274":"0.958","NACH-00275":"1.2844","NACH-00276":"1.2295","NACH-00277":"1.1369","NACH-00278":"0.7224","NACH-00279":"0.9758","NACH-00280":"1","NACH-00281":"0.7809"},{"Metabolite":"3-bromo-5-chloro-2,6-dihydroxybenzoic acid*","NACH-00271":"1.3282","NACH-00272":"1","NACH-00273":"0.8342","NACH-00274":"0.8783","NACH-00275":"1.0886","NACH-00276":"1.0957","NACH-00277":"1.1526","NACH-00278":"1.0612","NACH-00279":"0.8547","NACH-00280":"0.8665","NACH-00281":"0.5287"},{"Metabolite":"3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**","NACH-00271":"0.6787","NACH-00272":"0.6787","NACH-00273":"1.1542","NACH-00274":"0.6787","NACH-00275":"0.6787","NACH-00276":"1.0034","NACH-00277":"1.0883","NACH-00278":"0.9345","NACH-00279":"0.6787","NACH-00280":"0.9966","NACH-00281":"0.6787"},{"Metabolite":"3-ethylphenylsulfate","NACH-00271":"0.772","NACH-00272":"1.2138","NACH-00273":"0.9269","NACH-00274":"0.9265","NACH-00275":"1.2934","NACH-00276":"0.988","NACH-00277":"0.5611","NACH-00278":"1","NACH-00279":"1.0392","NACH-00280":"1.1794","NACH-00281":"1.686"},{"Metabolite":"3-formylindole","NACH-00271":"1.6336","NACH-00272":"0.9552","NACH-00273":"1.0367","NACH-00274":"1.0871","NACH-00275":"1.1512","NACH-00276":"0.9973","NACH-00277":"0.7879","NACH-00278":"0.8764","NACH-00279":"1","NACH-00280":"0.9297","NACH-00281":"1.2663"},{"Metabolite":"3-hydroxy-2-ethylpropionate","NACH-00271":"0.3296","NACH-00272":"1","NACH-00273":"0.8963","NACH-00274":"1.1098","NACH-00275":"0.9328","NACH-00276":"1.4203","NACH-00277":"1.1167","NACH-00278":"0.8662","NACH-00279":"1.2783","NACH-00280":"1.1369","NACH-00281":"0.9681"},{"Metabolite":"3-hydroxydecanoate","NACH-00271":"1.4264","NACH-00272":"0.856","NACH-00273":"1.2414","NACH-00274":"1.0851","NACH-00275":"0.5086","NACH-00276":"1.1626","NACH-00277":"1.0591","NACH-00278":"1","NACH-00279":"0.5612","NACH-00280":"0.8267","NACH-00281":"0.5172"},{"Metabolite":"3-hydroxyhexanoate","NACH-00271":"1.1764","NACH-00272":"0.9234","NACH-00273":"0.9226","NACH-00274":"0.8523","NACH-00275":"1.307","NACH-00276":"1.2092","NACH-00277":"1.0737","NACH-00278":"1.4644","NACH-00279":"0.5565","NACH-00280":"1","NACH-00281":"0.5771"},{"Metabolite":"3-hydroxylaurate","NACH-00271":"1.5283","NACH-00272":"0.726","NACH-00273":"1.4291","NACH-00274":"1","NACH-00275":"0.318","NACH-00276":"1.4451","NACH-00277":"1.1128","NACH-00278":"1.158","NACH-00279":"0.4303","NACH-00280":"0.8836","NACH-00281":"0.4975"},{"Metabolite":"3-hydroxymyristate","NACH-00271":"1.3234","NACH-00272":"0.6405","NACH-00273":"1.1195","NACH-00274":"1","NACH-00275":"0.3558","NACH-00276":"1.3821","NACH-00277":"1.0844","NACH-00278":"1.122","NACH-00279":"0.5264","NACH-00280":"0.8965","NACH-00281":"0.6056"},{"Metabolite":"3-hydroxyoctanoate","NACH-00271":"1.211","NACH-00272":"0.8592","NACH-00273":"1.0544","NACH-00274":"1.0498","NACH-00275":"0.6282","NACH-00276":"1.0934","NACH-00277":"1.0825","NACH-00278":"1","NACH-00279":"0.6117","NACH-00280":"0.8572","NACH-00281":"0.6791"},{"Metabolite":"3-hydroxyoleate*","NACH-00271":"1.7511","NACH-00272":"0.6768","NACH-00273":"1.2752","NACH-00274":"1.5855","NACH-00275":"0.3535","NACH-00276":"1.2911","NACH-00277":"1.1368","NACH-00278":"1","NACH-00279":"0.6429","NACH-00280":"0.753","NACH-00281":"0.7377"},{"Metabolite":"3-hydroxypalmitate","NACH-00271":"2.1963","NACH-00272":"0.9921","NACH-00273":"1.1598","NACH-00274":"1.3109","NACH-00275":"0.667","NACH-00276":"1.1244","NACH-00277":"0.8787","NACH-00278":"1.0957","NACH-00279":"0.7412","NACH-00280":"0.6449","NACH-00281":"1"},{"Metabolite":"3-hydroxystearate","NACH-00271":"1.5978","NACH-00272":"0.6512","NACH-00273":"1.1794","NACH-00274":"1.0834","NACH-00275":"0.3559","NACH-00276":"1.0338","NACH-00277":"1.0403","NACH-00278":"1","NACH-00279":"0.5066","NACH-00280":"0.5283","NACH-00281":"0.444"},{"Metabolite":"3-indoleglyoxylic acid","NACH-00271":"1.3679","NACH-00272":"1.0057","NACH-00273":"0.779","NACH-00274":"1.0166","NACH-00275":"1.7326","NACH-00276":"1.2208","NACH-00277":"0.8207","NACH-00278":"0.7556","NACH-00279":"1","NACH-00280":"0.8117","NACH-00281":"0.9731"},{"Metabolite":"3-indoxyl sulfate","NACH-00271":"0.73","NACH-00272":"0.9481","NACH-00273":"1.2302","NACH-00274":"0.8807","NACH-00275":"0.4738","NACH-00276":"1.3056","NACH-00277":"1.1572","NACH-00278":"0.7202","NACH-00279":"1","NACH-00280":"1.2219","NACH-00281":"1.3396"},{"Metabolite":"3-methyl-2-oxobutyrate","NACH-00271":"1.9351","NACH-00272":"0.9895","NACH-00273":"1.6775","NACH-00274":"1.3422","NACH-00275":"1.0917","NACH-00276":"0.9993","NACH-00277":"1","NACH-00278":"1.391","NACH-00279":"0.7919","NACH-00280":"0.7847","NACH-00281":"0.91"},{"Metabolite":"3-methyl-2-oxovalerate","NACH-00271":"1.7149","NACH-00272":"0.9519","NACH-00273":"1.6973","NACH-00274":"0.8778","NACH-00275":"1.1685","NACH-00276":"1","NACH-00277":"1.0486","NACH-00278":"1.366","NACH-00279":"0.9006","NACH-00280":"0.7911","NACH-00281":"0.8251"},{"Metabolite":"3-phenylpropionate (hydrocinnamate)","NACH-00271":"4.1562","NACH-00272":"1","NACH-00273":"0.6242","NACH-00274":"1.3407","NACH-00275":"1.785","NACH-00276":"0.6952","NACH-00277":"0.7039","NACH-00278":"0.9775","NACH-00279":"0.929","NACH-00280":"1.3265","NACH-00281":"1.1236"},{"Metabolite":"3beta-hydroxy-5-cholestenoate","NACH-00271":"3.7296","NACH-00272":"0.8131","NACH-00273":"0.9465","NACH-00274":"0.6238","NACH-00275":"1.1914","NACH-00276":"0.6238","NACH-00277":"1.1466","NACH-00278":"0.8671","NACH-00279":"0.6238","NACH-00280":"1.0535","NACH-00281":"0.6238"},{"Metabolite":"4-acetylphenol sulfate","NACH-00271":"0.4461","NACH-00272":"0.9116","NACH-00273":"0.4461","NACH-00274":"0.4461","NACH-00275":"1.1034","NACH-00276":"0.4461","NACH-00277":"0.4461","NACH-00278":"1","NACH-00279":"0.4461","NACH-00280":"1.0136","NACH-00281":"0.4461"},{"Metabolite":"4-allylcatechol sulfate","NACH-00271":"0.8487","NACH-00272":"3.4439","NACH-00273":"2.2799","NACH-00274":"4.1898","NACH-00275":"4.1065","NACH-00276":"0.4007","NACH-00277":"0.7731","NACH-00278":"0.7317","NACH-00279":"1","NACH-00280":"2.6866","NACH-00281":"0.6315"},{"Metabolite":"4-allylphenol sulfate","NACH-00271":"0.369","NACH-00272":"1.3651","NACH-00273":"1.2198","NACH-00274":"1.7936","NACH-00275":"1.1234","NACH-00276":"0.7038","NACH-00277":"0.8008","NACH-00278":"0.7997","NACH-00279":"1.0214","NACH-00280":"0.9786","NACH-00281":"0.369"},{"Metabolite":"4-ethylcatechol sulfate","NACH-00271":"0.9043","NACH-00272":"1.2765","NACH-00273":"1.1148","NACH-00274":"1.1864","NACH-00275":"1.5187","NACH-00276":"0.941","NACH-00277":"0.6839","NACH-00278":"0.8725","NACH-00279":"0.876","NACH-00280":"1","NACH-00281":"1.3662"},{"Metabolite":"4-ethylphenylsulfate","NACH-00271":"0.7689","NACH-00272":"1.3212","NACH-00273":"1.1628","NACH-00274":"1.363","NACH-00275":"1.6671","NACH-00276":"0.9252","NACH-00277":"0.8545","NACH-00278":"0.802","NACH-00279":"0.7829","NACH-00280":"1","NACH-00281":"1.2915"},{"Metabolite":"4-hydroxycinnamate","NACH-00271":"0.9128","NACH-00272":"1.7964","NACH-00273":"2.7306","NACH-00274":"0.7321","NACH-00275":"1.87","NACH-00276":"0.5829","NACH-00277":"0.8604","NACH-00278":"0.921","NACH-00279":"1","NACH-00280":"1.3229","NACH-00281":"1.5315"},{"Metabolite":"4-hydroxycinnamate sulfate","NACH-00271":"0.3228","NACH-00272":"1.1714","NACH-00273":"1.08","NACH-00274":"0.3108","NACH-00275":"1.1769","NACH-00276":"0.3108","NACH-00277":"0.3108","NACH-00278":"0.92","NACH-00279":"0.3108","NACH-00280":"0.8602","NACH-00281":"1.8416"},{"Metabolite":"4-hydroxyhippurate","NACH-00271":"0.1457","NACH-00272":"1.5064","NACH-00273":"0.8562","NACH-00274":"1.0561","NACH-00275":"1.3956","NACH-00276":"0.9904","NACH-00277":"1","NACH-00278":"0.9087","NACH-00279":"0.9024","NACH-00280":"1.1589","NACH-00281":"1.4977"},{"Metabolite":"4-hydroxyphenylacetate","NACH-00271":"1.5711","NACH-00272":"1.2808","NACH-00273":"0.9768","NACH-00274":"1.0232","NACH-00275":"1.347","NACH-00276":"0.7966","NACH-00277":"0.7099","NACH-00278":"0.974","NACH-00279":"0.6406","NACH-00280":"0.6406","NACH-00281":"1.7935"},{"Metabolite":"4-hydroxyphenylpyruvate","NACH-00271":"5.537","NACH-00272":"1.7698","NACH-00273":"0.9194","NACH-00274":"0.9475","NACH-00275":"2.5722","NACH-00276":"1.0484","NACH-00277":"1.0478","NACH-00278":"0.8585","NACH-00279":"0.9316","NACH-00280":"0.7898","NACH-00281":"1"},{"Metabolite":"4-methyl-2-oxopentanoate","NACH-00271":"1.8969","NACH-00272":"0.9834","NACH-00273":"1.9866","NACH-00274":"0.824","NACH-00275":"1.4478","NACH-00276":"1","NACH-00277":"0.9913","NACH-00278":"1.6958","NACH-00279":"0.946","NACH-00280":"0.8651","NACH-00281":"1.2416"},{"Metabolite":"4-methylbenzenesulfonate","NACH-00271":"0.5539","NACH-00272":"0.8404","NACH-00273":"0.9289","NACH-00274":"1.2472","NACH-00275":"1.1009","NACH-00276":"1.0565","NACH-00277":"0.9862","NACH-00278":"0.9803","NACH-00279":"1.3036","NACH-00280":"1","NACH-00281":"1.5786"},{"Metabolite":"4-methylcatechol sulfate","NACH-00271":"1","NACH-00272":"1.1581","NACH-00273":"0.7149","NACH-00274":"1.1861","NACH-00275":"0.8364","NACH-00276":"0.9604","NACH-00277":"0.8557","NACH-00278":"1.2334","NACH-00279":"0.9854","NACH-00280":"1.8234","NACH-00281":"1.4881"},{"Metabolite":"4-methylhexanoylglycine","NACH-00271":"0.2522","NACH-00272":"1.0475","NACH-00273":"0.6987","NACH-00274":"1","NACH-00275":"1.2128","NACH-00276":"1.3686","NACH-00277":"1.2712","NACH-00278":"0.7981","NACH-00279":"0.8896","NACH-00280":"1.1895","NACH-00281":"0.7768"},{"Metabolite":"4-vinylguaiacol sulfate","NACH-00271":"0.0893","NACH-00272":"0.0893","NACH-00273":"0.0893","NACH-00274":"0.0893","NACH-00275":"0.0893","NACH-00276":"0.9003","NACH-00277":"1.3677","NACH-00278":"1.0997","NACH-00279":"0.0893","NACH-00280":"0.0893","NACH-00281":"0.0893"},{"Metabolite":"4-vinylphenol sulfate","NACH-00271":"0.459","NACH-00272":"1","NACH-00273":"0.8457","NACH-00274":"1.0313","NACH-00275":"1.3203","NACH-00276":"2.213","NACH-00277":"2.4199","NACH-00278":"2.0221","NACH-00279":"0.5397","NACH-00280":"0.6417","NACH-00281":"0.7547"},{"Metabolite":"5,6-dihydrouracil","NACH-00271":"0.475","NACH-00272":"1.0935","NACH-00273":"0.5328","NACH-00274":"0.72","NACH-00275":"0.8015","NACH-00276":"1.1652","NACH-00277":"1.8797","NACH-00278":"0.9065","NACH-00279":"1.0993","NACH-00280":"1.2521","NACH-00281":"0.475"},{"Metabolite":"5,6-dihydrouridine","NACH-00271":"0.6866","NACH-00272":"0.8313","NACH-00273":"0.9984","NACH-00274":"1.102","NACH-00275":"0.9589","NACH-00276":"1.205","NACH-00277":"1.351","NACH-00278":"1","NACH-00279":"0.9843","NACH-00280":"1.2068","NACH-00281":"1.2702"},{"Metabolite":"5-dodecenoate (12:1n7)","NACH-00271":"1.3405","NACH-00272":"0.7616","NACH-00273":"1.0352","NACH-00274":"1.2254","NACH-00275":"0.5498","NACH-00276":"1.137","NACH-00277":"1.2284","NACH-00278":"1","NACH-00279":"0.888","NACH-00280":"0.8225","NACH-00281":"0.4978"},{"Metabolite":"5-hydroxyhexanoate","NACH-00271":"0.9287","NACH-00272":"1.0219","NACH-00273":"0.884","NACH-00274":"1.0637","NACH-00275":"1.4256","NACH-00276":"1.1002","NACH-00277":"0.8959","NACH-00278":"0.8835","NACH-00279":"0.7912","NACH-00280":"1","NACH-00281":"1.0908"},{"Metabolite":"5-hydroxyindoleacetate","NACH-00271":"1.6495","NACH-00272":"1.1802","NACH-00273":"0.9731","NACH-00274":"1.2031","NACH-00275":"0.936","NACH-00276":"1.4767","NACH-00277":"1.3838","NACH-00278":"0.9778","NACH-00279":"0.8802","NACH-00280":"1","NACH-00281":"0.8196"},{"Metabolite":"5-methyluridine (ribothymidine)","NACH-00271":"1.1194","NACH-00272":"0.9304","NACH-00273":"0.7541","NACH-00274":"0.9906","NACH-00275":"1.173","NACH-00276":"1.3102","NACH-00277":"1.1786","NACH-00278":"1","NACH-00279":"0.9483","NACH-00280":"1.1486","NACH-00281":"0.6674"},{"Metabolite":"5-oxoproline","NACH-00271":"1.6869","NACH-00272":"0.8766","NACH-00273":"1.0572","NACH-00274":"0.919","NACH-00275":"1.0754","NACH-00276":"0.8953","NACH-00277":"0.8665","NACH-00278":"1.3758","NACH-00279":"1","NACH-00280":"0.9318","NACH-00281":"2.412"},{"Metabolite":"6-beta-hydroxylithocholate","NACH-00271":"22.2684","NACH-00272":"0.8078","NACH-00273":"2.0817","NACH-00274":"0.3964","NACH-00275":"0.3025","NACH-00276":"1.4543","NACH-00277":"0.2879","NACH-00278":"0.929","NACH-00279":"1","NACH-00280":"1.5098","NACH-00281":"1.7983"},{"Metabolite":"6-hydroxyindole sulfate","NACH-00271":"3.4627","NACH-00272":"0.9815","NACH-00273":"1","NACH-00274":"0.567","NACH-00275":"0.9983","NACH-00276":"1.5788","NACH-00277":"0.9554","NACH-00278":"0.8779","NACH-00279":"1.2679","NACH-00280":"1.3473","NACH-00281":"1.4307"},{"Metabolite":"6-oxopiperidine-2-carboxylate","NACH-00271":"0.878","NACH-00272":"1.0735","NACH-00273":"1.3454","NACH-00274":"0.8036","NACH-00275":"1.0099","NACH-00276":"1.4858","NACH-00277":"0.9721","NACH-00278":"0.8778","NACH-00279":"0.9042","NACH-00280":"1","NACH-00281":"1.0534"},{"Metabolite":"7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)","NACH-00271":"7.0653","NACH-00272":"0.9628","NACH-00273":"1.0173","NACH-00274":"0.9849","NACH-00275":"1","NACH-00276":"0.9949","NACH-00277":"1.1069","NACH-00278":"1.0997","NACH-00279":"0.9511","NACH-00280":"1.0135","NACH-00281":"0.8788"},{"Metabolite":"7-ketodeoxycholate","NACH-00271":"35.8581","NACH-00272":"1.7023","NACH-00273":"0.9722","NACH-00274":"0.5978","NACH-00275":"0.8087","NACH-00276":"2.8392","NACH-00277":"0.48","NACH-00278":"0.9279","NACH-00279":"1","NACH-00280":"1.7293","NACH-00281":"2.7348"},{"Metabolite":"9,10-DiHOME","NACH-00271":"1.7098","NACH-00272":"0.5565","NACH-00273":"1.4078","NACH-00274":"1.0858","NACH-00275":"0.571","NACH-00276":"1.2151","NACH-00277":"1","NACH-00278":"0.9726","NACH-00279":"0.928","NACH-00280":"0.9173","NACH-00281":"1.1023"},{"Metabolite":"aconitate [cis or trans]","NACH-00271":"0.8526","NACH-00272":"1.0212","NACH-00273":"1.2347","NACH-00274":"0.9957","NACH-00275":"1.0396","NACH-00276":"1.0109","NACH-00277":"0.9428","NACH-00278":"0.9418","NACH-00279":"1","NACH-00280":"0.8892","NACH-00281":"1.2226"},{"Metabolite":"adenosine 5''-diphosphoribose (ADP-ribose)","NACH-00271":"0.2978","NACH-00272":"0.9864","NACH-00273":"1.0388","NACH-00274":"0.2978","NACH-00275":"0.3091","NACH-00276":"1.0136","NACH-00277":"1.0508","NACH-00278":"0.41","NACH-00279":"1.1151","NACH-00280":"0.9137","NACH-00281":"2.7069"},{"Metabolite":"adrenate (22:4n6)","NACH-00271":"0.9532","NACH-00272":"0.608","NACH-00273":"1.1644","NACH-00274":"1.107","NACH-00275":"0.6143","NACH-00276":"2.0839","NACH-00277":"1","NACH-00278":"0.9564","NACH-00279":"1.0948","NACH-00280":"0.8788","NACH-00281":"1.0725"},{"Metabolite":"alpha-CEHC","NACH-00271":"1.909","NACH-00272":"1.2613","NACH-00273":"0.9333","NACH-00274":"1.0667","NACH-00275":"1.1467","NACH-00276":"0.6142","NACH-00277":"1.3069","NACH-00278":"0.6853","NACH-00279":"0.3728","NACH-00280":"0.5795","NACH-00281":"0.3728"},{"Metabolite":"alpha-CEHC glucuronide*","NACH-00271":"5.258","NACH-00272":"0.8909","NACH-00273":"0.8909","NACH-00274":"0.921","NACH-00275":"1.0801","NACH-00276":"0.8909","NACH-00277":"0.8909","NACH-00278":"1","NACH-00279":"0.8909","NACH-00280":"0.8909","NACH-00281":"0.8909"},{"Metabolite":"alpha-CEHC glycine*","NACH-00271":"0.431","NACH-00272":"1.2762","NACH-00273":"0.431","NACH-00274":"0.431","NACH-00275":"0.431","NACH-00276":"0.431","NACH-00277":"1.5812","NACH-00278":"0.7238","NACH-00279":"0.431","NACH-00280":"0.431","NACH-00281":"0.431"},{"Metabolite":"alpha-hydroxyisocaproate","NACH-00271":"1.1238","NACH-00272":"1.1973","NACH-00273":"0.94","NACH-00274":"0.8782","NACH-00275":"0.9678","NACH-00276":"1.1115","NACH-00277":"1.0003","NACH-00278":"0.8595","NACH-00279":"0.9304","NACH-00280":"1","NACH-00281":"1.132"},{"Metabolite":"alpha-hydroxyisovalerate","NACH-00271":"0.9869","NACH-00272":"1","NACH-00273":"0.8337","NACH-00274":"0.9548","NACH-00275":"0.9044","NACH-00276":"1.2563","NACH-00277":"1.2419","NACH-00278":"1.0633","NACH-00279":"0.921","NACH-00280":"1.0395","NACH-00281":"1.0727"},{"Metabolite":"alpha-muricholate","NACH-00271":"16.654","NACH-00272":"1.5553","NACH-00273":"1.0447","NACH-00274":"0.3607","NACH-00275":"0.6003","NACH-00276":"1.807","NACH-00277":"0.144","NACH-00278":"0.6957","NACH-00279":"0.5592","NACH-00280":"1","NACH-00281":"2.1366"},{"Metabolite":"arachidate (20:0)","NACH-00271":"0.9022","NACH-00272":"0.8366","NACH-00273":"0.9444","NACH-00274":"1.0359","NACH-00275":"1.1414","NACH-00276":"0.9873","NACH-00277":"0.6999","NACH-00278":"1.1601","NACH-00279":"1.1501","NACH-00280":"1","NACH-00281":"1.4775"},{"Metabolite":"arachidonate (20:4n6)","NACH-00271":"0.9927","NACH-00272":"0.7904","NACH-00273":"1.3639","NACH-00274":"1.1901","NACH-00275":"0.6939","NACH-00276":"1.3303","NACH-00277":"1.0536","NACH-00278":"0.8257","NACH-00279":"1.0034","NACH-00280":"0.9785","NACH-00281":"1"},{"Metabolite":"azelate (C9-DC)","NACH-00271":"0.4728","NACH-00272":"0.7168","NACH-00273":"0.485","NACH-00274":"0.7285","NACH-00275":"1","NACH-00276":"1.2062","NACH-00277":"1.0314","NACH-00278":"1.184","NACH-00279":"0.9454","NACH-00280":"1.3448","NACH-00281":"1.7724"},{"Metabolite":"benzoate","NACH-00271":"0.8332","NACH-00272":"0.9353","NACH-00273":"1.4502","NACH-00274":"1.5243","NACH-00275":"1","NACH-00276":"0.9183","NACH-00277":"0.9639","NACH-00278":"1.5429","NACH-00279":"1.2229","NACH-00280":"0.9348","NACH-00281":"2.4139"},{"Metabolite":"beta-hydroxyisovalerate","NACH-00271":"0.9735","NACH-00272":"1","NACH-00273":"1.0491","NACH-00274":"1.0138","NACH-00275":"1.2127","NACH-00276":"0.6925","NACH-00277":"0.4099","NACH-00278":"1.0051","NACH-00279":"0.4452","NACH-00280":"1.0932","NACH-00281":"0.8962"},{"Metabolite":"beta-muricholate","NACH-00271":"46.7989","NACH-00272":"1.323","NACH-00273":"1.0392","NACH-00274":"0.956","NACH-00275":"0.72","NACH-00276":"2.3235","NACH-00277":"0.4479","NACH-00278":"0.8422","NACH-00279":"0.6613","NACH-00280":"1","NACH-00281":"1.7223"},{"Metabolite":"biopterin","NACH-00271":"0.6048","NACH-00272":"1.0014","NACH-00273":"0.9622","NACH-00274":"1.0724","NACH-00275":"0.8844","NACH-00276":"1.1881","NACH-00277":"1.0679","NACH-00278":"0.9435","NACH-00279":"0.901","NACH-00280":"1","NACH-00281":"1.0375"},{"Metabolite":"branched chain 14:0 dicarboxylic acid**","NACH-00271":"0.3449","NACH-00272":"0.8788","NACH-00273":"0.4164","NACH-00274":"1.2626","NACH-00275":"3.2805","NACH-00276":"1.4503","NACH-00277":"1.1259","NACH-00278":"0.9917","NACH-00279":"1","NACH-00280":"1.9756","NACH-00281":"0.4366"},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*","NACH-00271":"0.8983","NACH-00272":"0.7592","NACH-00273":"0.7592","NACH-00274":"0.7592","NACH-00275":"0.7592","NACH-00276":"1.1026","NACH-00277":"0.7592","NACH-00278":"0.9667","NACH-00279":"1.0333","NACH-00280":"1.3273","NACH-00281":"0.7592"},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*","NACH-00271":"0.7359","NACH-00272":"0.8935","NACH-00273":"0.9748","NACH-00274":"1.0252","NACH-00275":"1.0769","NACH-00276":"1.7089","NACH-00277":"0.9385","NACH-00278":"1.2866","NACH-00279":"0.881","NACH-00280":"1.5611","NACH-00281":"0.7359"},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (3)*","NACH-00271":"0.6092","NACH-00272":"1.0352","NACH-00273":"0.6092","NACH-00274":"1.0077","NACH-00275":"0.6092","NACH-00276":"0.6092","NACH-00277":"0.9923","NACH-00278":"1.2023","NACH-00279":"0.6092","NACH-00280":"0.9891","NACH-00281":"0.6092"},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*","NACH-00271":"1.8035","NACH-00272":"0.6755","NACH-00273":"1.4869","NACH-00274":"1.1274","NACH-00275":"0.355","NACH-00276":"1.2914","NACH-00277":"0.9888","NACH-00278":"1.2034","NACH-00279":"0.5664","NACH-00280":"1","NACH-00281":"0.5761"},{"Metabolite":"butenoylglycine","NACH-00271":"0.5323","NACH-00272":"1.3124","NACH-00273":"0.7645","NACH-00274":"0.8998","NACH-00275":"1.1233","NACH-00276":"1.5727","NACH-00277":"1.4062","NACH-00278":"0.7869","NACH-00279":"1","NACH-00280":"1.0465","NACH-00281":"0.5904"},{"Metabolite":"butyrate (4:0)","NACH-00271":"3.4851","NACH-00272":"1.0248","NACH-00273":"1.5729","NACH-00274":"1.1252","NACH-00275":"0.8257","NACH-00276":"1","NACH-00277":"1.2055","NACH-00278":"0.9449","NACH-00279":"0.8509","NACH-00280":"0.8669","NACH-00281":"0.8229"},{"Metabolite":"butyrylglycine","NACH-00271":"0.1615","NACH-00272":"1.3866","NACH-00273":"0.5689","NACH-00274":"1.0247","NACH-00275":"0.969","NACH-00276":"1.4244","NACH-00277":"1.1637","NACH-00278":"0.4749","NACH-00279":"1.2475","NACH-00280":"1","NACH-00281":"0.4083"},{"Metabolite":"C-glycosyltryptophan","NACH-00271":"0.6623","NACH-00272":"0.7094","NACH-00273":"1","NACH-00274":"0.8132","NACH-00275":"1.0419","NACH-00276":"0.7982","NACH-00277":"1.1649","NACH-00278":"1.034","NACH-00279":"0.844","NACH-00280":"1.1582","NACH-00281":"1.4069"},{"Metabolite":"caprate (10:0)","NACH-00271":"1.1206","NACH-00272":"0.786","NACH-00273":"1.0173","NACH-00274":"1.3394","NACH-00275":"0.6036","NACH-00276":"1.0807","NACH-00277":"1","NACH-00278":"0.9494","NACH-00279":"0.9754","NACH-00280":"0.8259","NACH-00281":"1.0291"},{"Metabolite":"caproate (6:0)","NACH-00271":"0.8996","NACH-00272":"0.9608","NACH-00273":"1.0402","NACH-00274":"1.5799","NACH-00275":"0.8232","NACH-00276":"1.0498","NACH-00277":"2.0663","NACH-00278":"1","NACH-00279":"0.9654","NACH-00280":"0.8222","NACH-00281":"1.0223"},{"Metabolite":"caprylate (8:0)","NACH-00271":"1.1312","NACH-00272":"0.9195","NACH-00273":"0.965","NACH-00274":"1.2137","NACH-00275":"0.7077","NACH-00276":"1.0326","NACH-00277":"1.5734","NACH-00278":"0.988","NACH-00279":"1","NACH-00280":"0.9916","NACH-00281":"1.0816"},{"Metabolite":"catechol sulfate","NACH-00271":"0.702","NACH-00272":"1.5579","NACH-00273":"1","NACH-00274":"2.0875","NACH-00275":"2.2445","NACH-00276":"0.7494","NACH-00277":"1.0292","NACH-00278":"0.9807","NACH-00279":"0.6497","NACH-00280":"2.3757","NACH-00281":"0.9185"},{"Metabolite":"chenodeoxycholate","NACH-00271":"10.505","NACH-00272":"0.3764","NACH-00273":"1.6536","NACH-00274":"1.4227","NACH-00275":"1","NACH-00276":"0.6837","NACH-00277":"0.9452","NACH-00278":"0.6264","NACH-00279":"1.4374","NACH-00280":"0.6033","NACH-00281":"1.7548"},{"Metabolite":"cholate","NACH-00271":"17.8445","NACH-00272":"1.0094","NACH-00273":"0.4267","NACH-00274":"0.4651","NACH-00275":"1.4388","NACH-00276":"2.3988","NACH-00277":"0.1061","NACH-00278":"0.6854","NACH-00279":"1","NACH-00280":"1.0694","NACH-00281":"0.6041"},{"Metabolite":"cinnamoylglycine","NACH-00271":"0.5166","NACH-00272":"1.2264","NACH-00273":"0.5911","NACH-00274":"1.0448","NACH-00275":"1.4057","NACH-00276":"0.6819","NACH-00277":"0.7722","NACH-00278":"0.9169","NACH-00279":"1","NACH-00280":"1.2625","NACH-00281":"1.7115"},{"Metabolite":"cis-4-decenoate (10:1n6)*","NACH-00271":"2.9771","NACH-00272":"0.6574","NACH-00273":"1.9306","NACH-00274":"1.5139","NACH-00275":"0.6426","NACH-00276":"1.6859","NACH-00277":"1","NACH-00278":"1.3929","NACH-00279":"0.5388","NACH-00280":"0.7841","NACH-00281":"0.5467"},{"Metabolite":"citrate","NACH-00271":"0.8618","NACH-00272":"1.0257","NACH-00273":"1.0111","NACH-00274":"1.3323","NACH-00275":"1","NACH-00276":"0.9612","NACH-00277":"0.7904","NACH-00278":"0.839","NACH-00279":"1.216","NACH-00280":"0.8764","NACH-00281":"1.6634"},{"Metabolite":"corticosterone","NACH-00271":"1","NACH-00272":"0.365","NACH-00273":"1.0987","NACH-00274":"0.6271","NACH-00275":"1.2537","NACH-00276":"2.2953","NACH-00277":"0.8762","NACH-00278":"0.2597","NACH-00279":"3.2214","NACH-00280":"1.7097","NACH-00281":"0.3818"},{"Metabolite":"deoxycholate","NACH-00271":"14.3933","NACH-00272":"0.6495","NACH-00273":"1.0248","NACH-00274":"1","NACH-00275":"0.4955","NACH-00276":"1.0855","NACH-00277":"0.3874","NACH-00278":"0.7293","NACH-00279":"0.6397","NACH-00280":"1.0765","NACH-00281":"1.4227"},{"Metabolite":"dihomo-linoleate (20:2n6)","NACH-00271":"0.7571","NACH-00272":"0.5827","NACH-00273":"1.2525","NACH-00274":"1.3116","NACH-00275":"0.528","NACH-00276":"1.1353","NACH-00277":"0.792","NACH-00278":"1","NACH-00279":"1.0682","NACH-00280":"0.9047","NACH-00281":"1.1885"},{"Metabolite":"dihomo-linolenate (20:3n3 or n6)","NACH-00271":"0.6531","NACH-00272":"0.6849","NACH-00273":"1.3669","NACH-00274":"1.43","NACH-00275":"0.6781","NACH-00276":"1.3193","NACH-00277":"0.9491","NACH-00278":"0.9868","NACH-00279":"1.0195","NACH-00280":"1","NACH-00281":"1.1668"},{"Metabolite":"docosadienoate (22:2n6)","NACH-00271":"0.9018","NACH-00272":"0.4325","NACH-00273":"0.6845","NACH-00274":"1.5814","NACH-00275":"0.7881","NACH-00276":"1.188","NACH-00277":"1","NACH-00278":"1.2363","NACH-00279":"1.2402","NACH-00280":"0.7737","NACH-00281":"1.0751"},{"Metabolite":"docosadioate (C22-DC)","NACH-00271":"1.1056","NACH-00272":"0.6174","NACH-00273":"1","NACH-00274":"0.9502","NACH-00275":"0.9285","NACH-00276":"1.5868","NACH-00277":"1.4311","NACH-00278":"1.0272","NACH-00279":"1.0219","NACH-00280":"0.794","NACH-00281":"0.5592"},{"Metabolite":"docosahexaenoate (DHA; 22:6n3)","NACH-00271":"0.8389","NACH-00272":"0.7047","NACH-00273":"1.3766","NACH-00274":"1.4002","NACH-00275":"0.7032","NACH-00276":"1.539","NACH-00277":"1.2571","NACH-00278":"1","NACH-00279":"0.9978","NACH-00280":"1.1024","NACH-00281":"0.8202"},{"Metabolite":"docosapentaenoate (n3 DPA; 22:5n3)","NACH-00271":"0.529","NACH-00272":"0.6649","NACH-00273":"1.3427","NACH-00274":"1.4634","NACH-00275":"0.8","NACH-00276":"1.3921","NACH-00277":"1.1259","NACH-00278":"1.0027","NACH-00279":"0.9012","NACH-00280":"1","NACH-00281":"0.964"},{"Metabolite":"docosapentaenoate (n6 DPA; 22:5n6)","NACH-00271":"0.9132","NACH-00272":"0.57","NACH-00273":"1.1955","NACH-00274":"1.2909","NACH-00275":"0.4967","NACH-00276":"1.1795","NACH-00277":"1.0785","NACH-00278":"1","NACH-00279":"1.1494","NACH-00280":"0.9391","NACH-00281":"0.914"},{"Metabolite":"docosatrienoate (22:3n3)","NACH-00271":"0.7031","NACH-00272":"0.5203","NACH-00273":"0.8119","NACH-00274":"1.1109","NACH-00275":"1","NACH-00276":"0.8734","NACH-00277":"0.8275","NACH-00278":"1.5272","NACH-00279":"1.1338","NACH-00280":"1.0311","NACH-00281":"1.3426"},{"Metabolite":"docosatrienoate (22:3n6)*","NACH-00271":"0.3451","NACH-00272":"0.536","NACH-00273":"1.4593","NACH-00274":"1.6017","NACH-00275":"0.2235","NACH-00276":"1.317","NACH-00277":"0.5771","NACH-00278":"0.5748","NACH-00279":"2.3511","NACH-00280":"1","NACH-00281":"1.7326"},{"Metabolite":"dodecadienoate (12:2)*","NACH-00271":"1.6803","NACH-00272":"0.5403","NACH-00273":"1.4972","NACH-00274":"1.1724","NACH-00275":"0.3908","NACH-00276":"1.3071","NACH-00277":"1","NACH-00278":"1.1796","NACH-00279":"0.5679","NACH-00280":"0.8005","NACH-00281":"0.5185"},{"Metabolite":"dodecanedioate (C12-DC)","NACH-00271":"2.5356","NACH-00272":"0.7177","NACH-00273":"1.0327","NACH-00274":"1.0364","NACH-00275":"0.6943","NACH-00276":"1.0473","NACH-00277":"1.2941","NACH-00278":"1","NACH-00279":"0.9037","NACH-00280":"0.5248","NACH-00281":"0.7492"},{"Metabolite":"eicosanedioate (C20-DC)","NACH-00271":"1.2947","NACH-00272":"0.5534","NACH-00273":"0.7874","NACH-00274":"0.8275","NACH-00275":"1.0006","NACH-00276":"1.454","NACH-00277":"1.4359","NACH-00278":"1.1556","NACH-00279":"1","NACH-00280":"0.9178","NACH-00281":"0.5191"},{"Metabolite":"eicosapentaenoate (EPA; 20:5n3)","NACH-00271":"0.5188","NACH-00272":"0.7747","NACH-00273":"1.5343","NACH-00274":"1.5455","NACH-00275":"0.7602","NACH-00276":"1.355","NACH-00277":"1","NACH-00278":"0.9248","NACH-00279":"0.8661","NACH-00280":"1.0188","NACH-00281":"1.093"},{"Metabolite":"eicosenedioate (C20:1-DC)*","NACH-00271":"12.5867","NACH-00272":"1.5515","NACH-00273":"1","NACH-00274":"0.9798","NACH-00275":"0.8904","NACH-00276":"1.5428","NACH-00277":"0.9074","NACH-00278":"1.2045","NACH-00279":"0.6583","NACH-00280":"1.3736","NACH-00281":"0.5914"},{"Metabolite":"eicosenoate (20:1)","NACH-00271":"1","NACH-00272":"0.5461","NACH-00273":"1.2062","NACH-00274":"1.7001","NACH-00275":"0.5769","NACH-00276":"1.1162","NACH-00277":"0.7911","NACH-00278":"0.8923","NACH-00279":"1.1834","NACH-00280":"0.9857","NACH-00281":"1.2466"},{"Metabolite":"equol sulfate","NACH-00271":"0.9162","NACH-00272":"0.8436","NACH-00273":"0.2486","NACH-00274":"0.54","NACH-00275":"1.1507","NACH-00276":"1.0693","NACH-00277":"0.8098","NACH-00278":"1.0651","NACH-00279":"1.107","NACH-00280":"1","NACH-00281":"1.1479"},{"Metabolite":"erucate (22:1n9)","NACH-00271":"0.7063","NACH-00272":"0.5771","NACH-00273":"0.9203","NACH-00274":"0.8833","NACH-00275":"1.0072","NACH-00276":"1.004","NACH-00277":"0.7605","NACH-00278":"1.156","NACH-00279":"1.4954","NACH-00280":"1","NACH-00281":"1.4682"},{"Metabolite":"ethyl glucuronide","NACH-00271":"0.7546","NACH-00272":"1","NACH-00273":"0.4676","NACH-00274":"1.3156","NACH-00275":"0.8716","NACH-00276":"0.9955","NACH-00277":"1.1609","NACH-00278":"0.9324","NACH-00279":"1.0716","NACH-00280":"1.6321","NACH-00281":"2.544"},{"Metabolite":"flavin adenine dinucleotide (FAD)","NACH-00271":"1.2616","NACH-00272":"0.7856","NACH-00273":"0.9077","NACH-00274":"1","NACH-00275":"1.2929","NACH-00276":"0.9941","NACH-00277":"1.0623","NACH-00278":"0.9888","NACH-00279":"1.0311","NACH-00280":"0.8781","NACH-00281":"1.1344"},{"Metabolite":"glycerol","NACH-00271":"1.67","NACH-00272":"1","NACH-00273":"1.1954","NACH-00274":"0.8068","NACH-00275":"0.8914","NACH-00276":"1.0196","NACH-00277":"0.8231","NACH-00278":"1.0176","NACH-00279":"0.926","NACH-00280":"0.8893","NACH-00281":"1.2591"},{"Metabolite":"glycine conjugate of C10H14O2 (1)*","NACH-00271":"0.284","NACH-00272":"1","NACH-00273":"0.7328","NACH-00274":"1.1371","NACH-00275":"1.2971","NACH-00276":"1.3649","NACH-00277":"1.3582","NACH-00278":"0.8909","NACH-00279":"0.8567","NACH-00280":"1.0825","NACH-00281":"0.5385"},{"Metabolite":"glycine conjugate of C6H10O2 (2)*","NACH-00271":"0.3093","NACH-00272":"1.1297","NACH-00273":"0.7473","NACH-00274":"0.954","NACH-00275":"1.391","NACH-00276":"1","NACH-00277":"1.0945","NACH-00278":"0.9654","NACH-00279":"0.9886","NACH-00280":"1.3511","NACH-00281":"1.2764"},{"Metabolite":"glycine conjugate of C6H10O2 (3)*","NACH-00271":"0.8509","NACH-00272":"0.8212","NACH-00273":"0.7908","NACH-00274":"1.1779","NACH-00275":"0.5926","NACH-00276":"1.2711","NACH-00277":"1.093","NACH-00278":"1.0001","NACH-00279":"1","NACH-00280":"0.8063","NACH-00281":"1.5309"},{"Metabolite":"guaiacol sulfate","NACH-00271":"0.5908","NACH-00272":"0.5908","NACH-00273":"0.5908","NACH-00274":"0.5908","NACH-00275":"0.7231","NACH-00276":"1.1252","NACH-00277":"1.2982","NACH-00278":"1.3838","NACH-00279":"0.5908","NACH-00280":"0.6634","NACH-00281":"1"},{"Metabolite":"guanosine","NACH-00271":"0.4879","NACH-00272":"1.0423","NACH-00273":"0.4879","NACH-00274":"1.3116","NACH-00275":"0.5286","NACH-00276":"0.6934","NACH-00277":"1.0948","NACH-00278":"0.9639","NACH-00279":"1.0361","NACH-00280":"0.763","NACH-00281":"1.1865"},{"Metabolite":"heneicosapentaenoate (21:5n3)","NACH-00271":"0.6216","NACH-00272":"0.6216","NACH-00273":"1.3987","NACH-00274":"1.9967","NACH-00275":"0.7304","NACH-00276":"1.1098","NACH-00277":"1.0616","NACH-00278":"0.8877","NACH-00279":"0.9384","NACH-00280":"0.7842","NACH-00281":"1.1427"},{"Metabolite":"heptanoate (7:0)","NACH-00271":"0.9556","NACH-00272":"0.7829","NACH-00273":"0.7789","NACH-00274":"1.2218","NACH-00275":"0.8258","NACH-00276":"1.0416","NACH-00277":"1.4477","NACH-00278":"1.618","NACH-00279":"1","NACH-00280":"0.9032","NACH-00281":"1.0652"},{"Metabolite":"heptanoyl glycine","NACH-00271":"0.2865","NACH-00272":"1.0934","NACH-00273":"0.5017","NACH-00274":"0.6022","NACH-00275":"1","NACH-00276":"1.526","NACH-00277":"1.7337","NACH-00278":"0.6094","NACH-00279":"1.0783","NACH-00280":"1.451","NACH-00281":"0.2505"},{"Metabolite":"hexadecadienoate (16:2n6)","NACH-00271":"2.1189","NACH-00272":"0.5657","NACH-00273":"1.5054","NACH-00274":"1.4813","NACH-00275":"0.6624","NACH-00276":"1.2743","NACH-00277":"0.9031","NACH-00278":"1","NACH-00279":"0.8004","NACH-00280":"0.8015","NACH-00281":"1.0016"},{"Metabolite":"hexadecanedioate (C16-DC)","NACH-00271":"3.1167","NACH-00272":"0.6783","NACH-00273":"1.0169","NACH-00274":"0.9243","NACH-00275":"0.9543","NACH-00276":"1.6199","NACH-00277":"1.3","NACH-00278":"1","NACH-00279":"0.9243","NACH-00280":"1.1153","NACH-00281":"0.5891"},{"Metabolite":"hexadecatrienoate (16:3n3)","NACH-00271":"1.9043","NACH-00272":"0.693","NACH-00273":"1.5885","NACH-00274":"1.349","NACH-00275":"0.799","NACH-00276":"1.3923","NACH-00277":"0.8734","NACH-00278":"1.2799","NACH-00279":"0.876","NACH-00280":"0.8542","NACH-00281":"1"},{"Metabolite":"hexadecenedioate (C16:1-DC)*","NACH-00271":"4.261","NACH-00272":"0.7549","NACH-00273":"1.1943","NACH-00274":"0.9201","NACH-00275":"0.4355","NACH-00276":"1.5382","NACH-00277":"1.258","NACH-00278":"1.0961","NACH-00279":"0.6278","NACH-00280":"1","NACH-00281":"0.3739"},{"Metabolite":"hexanoylglycine","NACH-00271":"0.2469","NACH-00272":"1.361","NACH-00273":"0.548","NACH-00274":"1.0932","NACH-00275":"0.8119","NACH-00276":"1.2966","NACH-00277":"1.2066","NACH-00278":"0.6154","NACH-00279":"1.1951","NACH-00280":"1","NACH-00281":"0.5003"},{"Metabolite":"hippurate","NACH-00271":"0.4631","NACH-00272":"1.259","NACH-00273":"0.8808","NACH-00274":"1.0358","NACH-00275":"1.7779","NACH-00276":"0.7189","NACH-00277":"0.7091","NACH-00278":"1","NACH-00279":"0.9085","NACH-00280":"1.1161","NACH-00281":"2.1576"},{"Metabolite":"histidine","NACH-00271":"1.6013","NACH-00272":"0.8787","NACH-00273":"0.908","NACH-00274":"0.9989","NACH-00275":"1.3688","NACH-00276":"1.1413","NACH-00277":"1","NACH-00278":"0.9329","NACH-00279":"0.8841","NACH-00280":"1.09","NACH-00281":"1.5269"},{"Metabolite":"homovanillate sulfate","NACH-00271":"0.3056","NACH-00272":"1.3301","NACH-00273":"0.7856","NACH-00274":"0.4462","NACH-00275":"0.72","NACH-00276":"1.2489","NACH-00277":"1.4075","NACH-00278":"1.0307","NACH-00279":"0.3056","NACH-00280":"1.4619","NACH-00281":"0.9693"},{"Metabolite":"hypoxanthine","NACH-00271":"0.2464","NACH-00272":"1.2252","NACH-00273":"0.7897","NACH-00274":"0.7497","NACH-00275":"0.2464","NACH-00276":"0.898","NACH-00277":"1.102","NACH-00278":"0.7279","NACH-00279":"1.1358","NACH-00280":"1.1886","NACH-00281":"2.088"},{"Metabolite":"indole-3-carboxylate","NACH-00271":"1.6796","NACH-00272":"0.7807","NACH-00273":"0.6363","NACH-00274":"0.8766","NACH-00275":"0.9056","NACH-00276":"1","NACH-00277":"1.2405","NACH-00278":"1.1117","NACH-00279":"0.9264","NACH-00280":"1.0197","NACH-00281":"1.1538"},{"Metabolite":"indoleacetylglycine","NACH-00271":"0.392","NACH-00272":"1.0758","NACH-00273":"0.7174","NACH-00274":"1","NACH-00275":"0.7989","NACH-00276":"1.0421","NACH-00277":"0.6959","NACH-00278":"0.7703","NACH-00279":"1.2986","NACH-00280":"1.3282","NACH-00281":"1.5478"},{"Metabolite":"indoleacrylate","NACH-00271":"2.0312","NACH-00272":"0.443","NACH-00273":"0.8596","NACH-00274":"0.3844","NACH-00275":"0.5981","NACH-00276":"1.3677","NACH-00277":"0.9418","NACH-00278":"1.2084","NACH-00279":"1","NACH-00280":"1.0664","NACH-00281":"1.1358"},{"Metabolite":"indoxyl glucuronide","NACH-00271":"4.0721","NACH-00272":"0.4344","NACH-00273":"1","NACH-00274":"0.4344","NACH-00275":"0.4344","NACH-00276":"1.5091","NACH-00277":"0.6196","NACH-00278":"0.7012","NACH-00279":"1.1756","NACH-00280":"0.9594","NACH-00281":"1.6635"},{"Metabolite":"inosine","NACH-00271":"0.034","NACH-00272":"1.1619","NACH-00273":"0.5774","NACH-00274":"1.088","NACH-00275":"0.3973","NACH-00276":"1","NACH-00277":"1.2673","NACH-00278":"0.7644","NACH-00279":"1.2041","NACH-00280":"1.1485","NACH-00281":"0.9571"},{"Metabolite":"isocaproate (i6:0)","NACH-00271":"1.7985","NACH-00272":"1","NACH-00273":"0.8819","NACH-00274":"0.8819","NACH-00275":"0.8819","NACH-00276":"0.8819","NACH-00277":"0.8819","NACH-00278":"0.8819","NACH-00279":"0.8819","NACH-00280":"0.8819","NACH-00281":"0.8819"},{"Metabolite":"isocaproylglycine","NACH-00271":"0.2125","NACH-00272":"1.7006","NACH-00273":"0.6655","NACH-00274":"0.948","NACH-00275":"1.5814","NACH-00276":"1.8274","NACH-00277":"1.6328","NACH-00278":"0.7855","NACH-00279":"1","NACH-00280":"1.3531","NACH-00281":"0.4801"},{"Metabolite":"isoleucylglycine","NACH-00271":"0.4225","NACH-00272":"1.7801","NACH-00273":"0.4225","NACH-00274":"1","NACH-00275":"0.6504","NACH-00276":"1.7557","NACH-00277":"2.2543","NACH-00278":"0.5595","NACH-00279":"1.2696","NACH-00280":"0.9759","NACH-00281":"0.4225"},{"Metabolite":"isovalerate (i5:0)","NACH-00271":"2.3682","NACH-00272":"0.8668","NACH-00273":"1.0239","NACH-00274":"0.837","NACH-00275":"1.5207","NACH-00276":"0.9724","NACH-00277":"1.0679","NACH-00278":"0.6922","NACH-00279":"1.3367","NACH-00280":"0.8381","NACH-00281":"1"},{"Metabolite":"isovalerylglycine","NACH-00271":"0.1553","NACH-00272":"1.1936","NACH-00273":"0.7211","NACH-00274":"0.707","NACH-00275":"1.1649","NACH-00276":"1.3089","NACH-00277":"1.0607","NACH-00278":"0.7769","NACH-00279":"1.2791","NACH-00280":"0.8308","NACH-00281":"1"},{"Metabolite":"kynurenate","NACH-00271":"0.8325","NACH-00272":"1.6585","NACH-00273":"0.7954","NACH-00274":"1","NACH-00275":"1.941","NACH-00276":"1.157","NACH-00277":"0.8897","NACH-00278":"0.845","NACH-00279":"0.9806","NACH-00280":"1.0127","NACH-00281":"1.0527"},{"Metabolite":"laurate (12:0)","NACH-00271":"1.6169","NACH-00272":"0.5935","NACH-00273":"1.1298","NACH-00274":"1.4368","NACH-00275":"0.5076","NACH-00276":"1.095","NACH-00277":"1.0044","NACH-00278":"1","NACH-00279":"0.7508","NACH-00280":"0.7463","NACH-00281":"0.8988"},{"Metabolite":"linoleate (18:2n6)","NACH-00271":"1.4533","NACH-00272":"0.6768","NACH-00273":"1.5018","NACH-00274":"1.5247","NACH-00275":"0.7461","NACH-00276":"1.3048","NACH-00277":"0.9073","NACH-00278":"1","NACH-00279":"0.9265","NACH-00280":"0.8287","NACH-00281":"1.1814"},{"Metabolite":"linolenate [alpha or gamma; (18:3n3 or 6)]","NACH-00271":"1.8739","NACH-00272":"0.5933","NACH-00273":"1.5927","NACH-00274":"1.4651","NACH-00275":"0.6596","NACH-00276":"1.2313","NACH-00277":"0.9109","NACH-00278":"1.0195","NACH-00279":"0.7285","NACH-00280":"0.7623","NACH-00281":"1"},{"Metabolite":"linoleoyl ethanolamide","NACH-00271":"1.7998","NACH-00272":"0.7565","NACH-00273":"1","NACH-00274":"1.6571","NACH-00275":"0.5903","NACH-00276":"1.3688","NACH-00277":"1.2966","NACH-00278":"1.1532","NACH-00279":"0.8952","NACH-00280":"0.9457","NACH-00281":"0.7441"},{"Metabolite":"margarate (17:0)","NACH-00271":"1","NACH-00272":"0.7763","NACH-00273":"1.2632","NACH-00274":"1.5403","NACH-00275":"0.7292","NACH-00276":"1.0659","NACH-00277":"0.8915","NACH-00278":"0.907","NACH-00279":"1.0294","NACH-00280":"0.8388","NACH-00281":"1.2311"},{"Metabolite":"mead acid (20:3n9)","NACH-00271":"0.6078","NACH-00272":"0.6364","NACH-00273":"1.3487","NACH-00274":"1.5425","NACH-00275":"0.3966","NACH-00276":"1.3245","NACH-00277":"0.7217","NACH-00278":"0.7313","NACH-00279":"1.5886","NACH-00280":"1","NACH-00281":"1.3751"},{"Metabolite":"methyl glucopyranoside (alpha + beta)","NACH-00271":"0.6543","NACH-00272":"1.0407","NACH-00273":"0.4499","NACH-00274":"0.6588","NACH-00275":"1.0632","NACH-00276":"1.3603","NACH-00277":"0.9719","NACH-00278":"1","NACH-00279":"1.5147","NACH-00280":"1.6521","NACH-00281":"0.6549"},{"Metabolite":"myristate (14:0)","NACH-00271":"1.9867","NACH-00272":"0.6148","NACH-00273":"1.3434","NACH-00274":"1.6291","NACH-00275":"0.4469","NACH-00276":"1.1903","NACH-00277":"1","NACH-00278":"1.0756","NACH-00279":"0.6786","NACH-00280":"0.762","NACH-00281":"0.9645"},{"Metabolite":"myristoleate (14:1n5)","NACH-00271":"1.5615","NACH-00272":"0.6235","NACH-00273":"1.2397","NACH-00274":"1.4438","NACH-00275":"0.3328","NACH-00276":"1.1725","NACH-00277":"1.0322","NACH-00278":"1","NACH-00279":"0.6837","NACH-00280":"0.7958","NACH-00281":"0.7411"},{"Metabolite":"N-(2-furoyl)glycine","NACH-00271":"0.811","NACH-00272":"0.8487","NACH-00273":"0.811","NACH-00274":"0.811","NACH-00275":"0.811","NACH-00276":"1.0723","NACH-00277":"0.9277","NACH-00278":"1.8987","NACH-00279":"0.811","NACH-00280":"0.811","NACH-00281":"2.6191"},{"Metabolite":"N-acetyl-2-aminooctanoate*","NACH-00271":"0.5932","NACH-00272":"1","NACH-00273":"0.6668","NACH-00274":"0.8429","NACH-00275":"0.9601","NACH-00276":"1.4613","NACH-00277":"1.4624","NACH-00278":"1.0605","NACH-00279":"1.0795","NACH-00280":"1.5353","NACH-00281":"0.914"},{"Metabolite":"N-acetyl-beta-alanine","NACH-00271":"1.1254","NACH-00272":"0.9927","NACH-00273":"0.9166","NACH-00274":"1.1155","NACH-00275":"0.9953","NACH-00276":"0.9995","NACH-00277":"1.1498","NACH-00278":"1","NACH-00279":"0.8358","NACH-00280":"1.0229","NACH-00281":"1.1276"},{"Metabolite":"N-acetylcitrulline","NACH-00271":"1.2485","NACH-00272":"1.4352","NACH-00273":"1.2674","NACH-00274":"0.5938","NACH-00275":"1.1701","NACH-00276":"1.0433","NACH-00277":"0.5208","NACH-00278":"0.6935","NACH-00279":"0.6374","NACH-00280":"0.9113","NACH-00281":"1"},{"Metabolite":"N-acetylisoleucine","NACH-00271":"1","NACH-00272":"1.2638","NACH-00273":"0.996","NACH-00274":"0.718","NACH-00275":"1.4652","NACH-00276":"1.1681","NACH-00277":"0.8946","NACH-00278":"0.8021","NACH-00279":"1.1292","NACH-00280":"0.8181","NACH-00281":"1.0274"},{"Metabolite":"N-acetylleucine","NACH-00271":"1.338","NACH-00272":"1.2811","NACH-00273":"1.0736","NACH-00274":"0.5763","NACH-00275":"1.8376","NACH-00276":"1.2048","NACH-00277":"1","NACH-00278":"0.8699","NACH-00279":"0.969","NACH-00280":"0.8522","NACH-00281":"0.8185"},{"Metabolite":"N-acetylmethionine","NACH-00271":"0.8392","NACH-00272":"1.3344","NACH-00273":"1.16","NACH-00274":"0.9721","NACH-00275":"1.3693","NACH-00276":"1","NACH-00277":"0.966","NACH-00278":"1.0432","NACH-00279":"0.8907","NACH-00280":"0.897","NACH-00281":"1.0189"},{"Metabolite":"N-acetylphenylalanine","NACH-00271":"1.972","NACH-00272":"1.1612","NACH-00273":"1.3697","NACH-00274":"0.7884","NACH-00275":"1.0048","NACH-00276":"1.2688","NACH-00277":"1","NACH-00278":"0.8302","NACH-00279":"0.847","NACH-00280":"0.8618","NACH-00281":"0.7007"},{"Metabolite":"N-acetylpyrraline","NACH-00271":"0.7035","NACH-00272":"1.5525","NACH-00273":"0.7919","NACH-00274":"0.5403","NACH-00275":"2.7635","NACH-00276":"0.5961","NACH-00277":"2.4918","NACH-00278":"0.5403","NACH-00279":"0.5403","NACH-00280":"0.5403","NACH-00281":"1.2081"},{"Metabolite":"N-acetyltaurine","NACH-00271":"0.6992","NACH-00272":"1.19","NACH-00273":"0.7296","NACH-00274":"0.8985","NACH-00275":"0.9543","NACH-00276":"1","NACH-00277":"1.002","NACH-00278":"0.6893","NACH-00279":"1.3027","NACH-00280":"1.0692","NACH-00281":"1.2872"},{"Metabolite":"N-acetylthreonine","NACH-00271":"0.7679","NACH-00272":"0.9976","NACH-00273":"0.7255","NACH-00274":"0.9505","NACH-00275":"1.2473","NACH-00276":"1.0732","NACH-00277":"1.1634","NACH-00278":"1.1102","NACH-00279":"1","NACH-00280":"0.9457","NACH-00281":"1.0857"},{"Metabolite":"N-acetyltryptophan","NACH-00271":"2.3229","NACH-00272":"1.2903","NACH-00273":"1.215","NACH-00274":"0.7585","NACH-00275":"1.2788","NACH-00276":"1.3485","NACH-00277":"0.9449","NACH-00278":"0.8663","NACH-00279":"1","NACH-00280":"0.9896","NACH-00281":"0.7287"},{"Metabolite":"N-acetyltyrosine","NACH-00271":"3.1611","NACH-00272":"1.024","NACH-00273":"1.08","NACH-00274":"1.0625","NACH-00275":"1.1482","NACH-00276":"0.6387","NACH-00277":"0.6488","NACH-00278":"0.5594","NACH-00279":"0.4955","NACH-00280":"0.6596","NACH-00281":"1"},{"Metabolite":"N-acetylvaline","NACH-00271":"1.021","NACH-00272":"1.0897","NACH-00273":"0.804","NACH-00274":"0.7393","NACH-00275":"1.4105","NACH-00276":"1.1113","NACH-00277":"1","NACH-00278":"0.6746","NACH-00279":"1.0994","NACH-00280":"0.9058","NACH-00281":"0.9672"},{"Metabolite":"N-delta-acetylornithine","NACH-00271":"0.9032","NACH-00272":"1.1338","NACH-00273":"1","NACH-00274":"1.3746","NACH-00275":"1.4347","NACH-00276":"0.7665","NACH-00277":"0.7672","NACH-00278":"0.7999","NACH-00279":"1.281","NACH-00280":"0.7475","NACH-00281":"1.4616"},{"Metabolite":"N-formylmethionine","NACH-00271":"0.4964","NACH-00272":"0.9402","NACH-00273":"0.7091","NACH-00274":"1","NACH-00275":"1.4452","NACH-00276":"1.1141","NACH-00277":"1.4769","NACH-00278":"1.2982","NACH-00279":"0.9381","NACH-00280":"0.9353","NACH-00281":"1.0021"},{"Metabolite":"N-linoleoyltaurine*","NACH-00271":"1.5458","NACH-00272":"0.79","NACH-00273":"0.7926","NACH-00274":"1.0064","NACH-00275":"0.7629","NACH-00276":"1.0642","NACH-00277":"1","NACH-00278":"0.8254","NACH-00279":"1.0084","NACH-00280":"0.7066","NACH-00281":"1.0154"},{"Metabolite":"N-octanoylglycine","NACH-00271":"0.8718","NACH-00272":"1.247","NACH-00273":"0.6612","NACH-00274":"1.0368","NACH-00275":"0.8225","NACH-00276":"1.5329","NACH-00277":"1.5376","NACH-00278":"0.84","NACH-00279":"1.0918","NACH-00280":"1","NACH-00281":"0.1671"},{"Metabolite":"N-oleoyltaurine","NACH-00271":"1.2622","NACH-00272":"0.8738","NACH-00273":"0.8991","NACH-00274":"1.215","NACH-00275":"0.7283","NACH-00276":"1.3069","NACH-00277":"1.1644","NACH-00278":"0.9575","NACH-00279":"1","NACH-00280":"0.9576","NACH-00281":"1.0291"},{"Metabolite":"N-palmitoylglycine","NACH-00271":"1.6198","NACH-00272":"0.9725","NACH-00273":"1.3643","NACH-00274":"0.9293","NACH-00275":"0.8088","NACH-00276":"1.0402","NACH-00277":"1.4196","NACH-00278":"1","NACH-00279":"0.9342","NACH-00280":"0.7881","NACH-00281":"1.3382"},{"Metabolite":"N-palmitoyltaurine","NACH-00271":"1","NACH-00272":"0.956","NACH-00273":"0.372","NACH-00274":"1.0282","NACH-00275":"0.9457","NACH-00276":"1.2281","NACH-00277":"1.3887","NACH-00278":"0.9392","NACH-00279":"0.9137","NACH-00280":"1.0038","NACH-00281":"1.458"},{"Metabolite":"N-stearoyltaurine","NACH-00271":"1.2761","NACH-00272":"1.0223","NACH-00273":"1","NACH-00274":"0.9823","NACH-00275":"0.7414","NACH-00276":"1.2036","NACH-00277":"1.2053","NACH-00278":"0.7277","NACH-00279":"1.0424","NACH-00280":"0.8733","NACH-00281":"0.9867"},{"Metabolite":"N2,N6-diacetyllysine","NACH-00271":"0.9744","NACH-00272":"1.1835","NACH-00273":"0.8859","NACH-00274":"0.8604","NACH-00275":"1.1753","NACH-00276":"1.4073","NACH-00277":"1.3152","NACH-00278":"0.9878","NACH-00279":"1","NACH-00280":"1.1894","NACH-00281":"0.932"},{"Metabolite":"N6-carbamoylthreonyladenosine","NACH-00271":"0.8787","NACH-00272":"0.7049","NACH-00273":"0.8307","NACH-00274":"0.8225","NACH-00275":"0.7958","NACH-00276":"1.0636","NACH-00277":"1.2493","NACH-00278":"1.0744","NACH-00279":"1","NACH-00280":"1.1529","NACH-00281":"1.1787"},{"Metabolite":"N6-succinyladenosine","NACH-00271":"0.5124","NACH-00272":"1.5768","NACH-00273":"1.2302","NACH-00274":"0.6984","NACH-00275":"1.0948","NACH-00276":"0.6965","NACH-00277":"0.6533","NACH-00278":"0.64","NACH-00279":"1","NACH-00280":"1.0487","NACH-00281":"1.4355"},{"Metabolite":"nisinate (24:6n3)","NACH-00271":"0.5073","NACH-00272":"0.4702","NACH-00273":"1.1704","NACH-00274":"1.4589","NACH-00275":"0.6392","NACH-00276":"1","NACH-00277":"0.8233","NACH-00278":"1.0091","NACH-00279":"1.042","NACH-00280":"0.8677","NACH-00281":"1.1103"},{"Metabolite":"nonadecanedioate (C19-DC)","NACH-00271":"3.4412","NACH-00272":"0.6955","NACH-00273":"1.015","NACH-00274":"0.7416","NACH-00275":"0.605","NACH-00276":"1.1746","NACH-00277":"1.2772","NACH-00278":"1","NACH-00279":"0.9168","NACH-00280":"1.4635","NACH-00281":"0.8065"},{"Metabolite":"nonadecanoate (19:0)","NACH-00271":"1.2991","NACH-00272":"0.6597","NACH-00273":"0.9316","NACH-00274":"1.7555","NACH-00275":"0.6779","NACH-00276":"1.0826","NACH-00277":"1","NACH-00278":"1.0105","NACH-00279":"0.9955","NACH-00280":"0.7686","NACH-00281":"1.0423"},{"Metabolite":"o-cresol sulfate","NACH-00271":"0.6125","NACH-00272":"0.6125","NACH-00273":"0.6125","NACH-00274":"0.6125","NACH-00275":"1.4159","NACH-00276":"0.9358","NACH-00277":"1.0238","NACH-00278":"0.6125","NACH-00279":"0.6125","NACH-00280":"1","NACH-00281":"0.6125"},{"Metabolite":"O-sulfo-L-tyrosine","NACH-00271":"2.7107","NACH-00272":"0.9808","NACH-00273":"2.0514","NACH-00274":"0.8473","NACH-00275":"0.9222","NACH-00276":"1.0375","NACH-00277":"0.7997","NACH-00278":"0.7801","NACH-00279":"1","NACH-00280":"1.2783","NACH-00281":"2.0444"},{"Metabolite":"octadecadienedioate (C18:2-DC)*","NACH-00271":"6.6248","NACH-00272":"0.7796","NACH-00273":"1.1224","NACH-00274":"1.0377","NACH-00275":"0.7635","NACH-00276":"1.4534","NACH-00277":"1","NACH-00278":"1.0821","NACH-00279":"0.7246","NACH-00280":"0.8484","NACH-00281":"0.7152"},{"Metabolite":"octadecanedioate (C18-DC)","NACH-00271":"2.0331","NACH-00272":"0.7023","NACH-00273":"0.9295","NACH-00274":"0.9146","NACH-00275":"0.9517","NACH-00276":"1.3889","NACH-00277":"1.12","NACH-00278":"1.3371","NACH-00279":"1.1548","NACH-00280":"1","NACH-00281":"0.8946"},{"Metabolite":"octadecenedioate (C18:1-DC)*","NACH-00271":"4.0402","NACH-00272":"0.5933","NACH-00273":"1.0377","NACH-00274":"0.8054","NACH-00275":"0.6093","NACH-00276":"1.5287","NACH-00277":"1.0844","NACH-00278":"1.0469","NACH-00279":"0.8472","NACH-00280":"1","NACH-00281":"0.5031"},{"Metabolite":"oleate/vaccenate (18:1)","NACH-00271":"1.0014","NACH-00272":"0.6129","NACH-00273":"1.457","NACH-00274":"1.6222","NACH-00275":"0.5372","NACH-00276":"1.1022","NACH-00277":"0.7953","NACH-00278":"0.851","NACH-00279":"1","NACH-00280":"0.8565","NACH-00281":"1.3475"},{"Metabolite":"oleoyl ethanolamide","NACH-00271":"0.8347","NACH-00272":"0.995","NACH-00273":"0.5726","NACH-00274":"1","NACH-00275":"0.8713","NACH-00276":"1.2222","NACH-00277":"0.9962","NACH-00278":"1.2437","NACH-00279":"1.0916","NACH-00280":"1.0758","NACH-00281":"1.1562"},{"Metabolite":"oxalate (ethanedioate)","NACH-00271":"0.6138","NACH-00272":"0.8702","NACH-00273":"0.8888","NACH-00274":"1.0743","NACH-00275":"0.9493","NACH-00276":"1.0093","NACH-00277":"1.1251","NACH-00278":"0.8936","NACH-00279":"1.1229","NACH-00280":"1","NACH-00281":"1.067"},{"Metabolite":"p-cresol glucuronide*","NACH-00271":"0.4571","NACH-00272":"0.364","NACH-00273":"0.081","NACH-00274":"0.2631","NACH-00275":"0.0192","NACH-00276":"1.0845","NACH-00277":"1","NACH-00278":"1.3625","NACH-00279":"1.236","NACH-00280":"1.7215","NACH-00281":"1.5937"},{"Metabolite":"p-cresol sulfate","NACH-00271":"0.568","NACH-00272":"0.6343","NACH-00273":"0.3021","NACH-00274":"0.6788","NACH-00275":"0.1501","NACH-00276":"1","NACH-00277":"1.1276","NACH-00278":"1.0826","NACH-00279":"1.2201","NACH-00280":"1.4692","NACH-00281":"1.3727"},{"Metabolite":"p-hydroxybenzaldehyde","NACH-00271":"5.3391","NACH-00272":"0.7539","NACH-00273":"1.771","NACH-00274":"0.9468","NACH-00275":"1","NACH-00276":"1.3522","NACH-00277":"0.2912","NACH-00278":"0.9291","NACH-00279":"1.369","NACH-00280":"0.8517","NACH-00281":"1.7638"},{"Metabolite":"palmitate (16:0)","NACH-00271":"1.148","NACH-00272":"0.7211","NACH-00273":"1.3109","NACH-00274":"1.5698","NACH-00275":"0.6828","NACH-00276":"1.0891","NACH-00277":"0.9235","NACH-00278":"1","NACH-00279":"0.9738","NACH-00280":"0.8076","NACH-00281":"1.1481"},{"Metabolite":"palmitoleate (16:1n7)","NACH-00271":"1.3824","NACH-00272":"0.5613","NACH-00273":"1.2802","NACH-00274":"1.8851","NACH-00275":"0.3945","NACH-00276":"1.0674","NACH-00277":"1.0225","NACH-00278":"0.9361","NACH-00279":"0.7545","NACH-00280":"0.7283","NACH-00281":"1"},{"Metabolite":"palmitoyl ethanolamide","NACH-00271":"1.381","NACH-00272":"0.8279","NACH-00273":"0.493","NACH-00274":"1.0352","NACH-00275":"0.8362","NACH-00276":"1.1089","NACH-00277":"1","NACH-00278":"1.0954","NACH-00279":"0.9588","NACH-00280":"0.8468","NACH-00281":"1.1272"},{"Metabolite":"pelargonate (9:0)","NACH-00271":"0.8634","NACH-00272":"1.2671","NACH-00273":"0.8461","NACH-00274":"1.2982","NACH-00275":"0.8781","NACH-00276":"0.8292","NACH-00277":"1","NACH-00278":"1.293","NACH-00279":"1.9267","NACH-00280":"0.9005","NACH-00281":"1.683"},{"Metabolite":"pentadecanoate (15:0)","NACH-00271":"1.0344","NACH-00272":"0.859","NACH-00273":"1.1257","NACH-00274":"1.6893","NACH-00275":"0.8324","NACH-00276":"1","NACH-00277":"0.9875","NACH-00278":"0.9296","NACH-00279":"1.201","NACH-00280":"0.8853","NACH-00281":"1.5708"},{"Metabolite":"phenol sulfate","NACH-00271":"1.7197","NACH-00272":"0.6369","NACH-00273":"0.2722","NACH-00274":"1.8392","NACH-00275":"1","NACH-00276":"1.342","NACH-00277":"0.4491","NACH-00278":"2.2033","NACH-00279":"0.3085","NACH-00280":"0.9112","NACH-00281":"1.0148"},{"Metabolite":"phenylacetate","NACH-00271":"4.1927","NACH-00272":"0.5763","NACH-00273":"0.6192","NACH-00274":"0.4805","NACH-00275":"0.9615","NACH-00276":"1.0385","NACH-00277":"0.4805","NACH-00278":"1.0788","NACH-00279":"0.7951","NACH-00280":"1.3562","NACH-00281":"2.3244"},{"Metabolite":"phenylacetyltaurine","NACH-00271":"0.3193","NACH-00272":"1","NACH-00273":"0.6251","NACH-00274":"0.3808","NACH-00275":"0.8851","NACH-00276":"1.3076","NACH-00277":"0.8474","NACH-00278":"1.0106","NACH-00279":"1.0397","NACH-00280":"1.2718","NACH-00281":"1.4181"},{"Metabolite":"phenylalanylhydroxyproline*","NACH-00271":"0.781","NACH-00272":"1.1544","NACH-00273":"0.3901","NACH-00274":"0.4599","NACH-00275":"1","NACH-00276":"1.6479","NACH-00277":"1.4584","NACH-00278":"1.2223","NACH-00279":"0.4709","NACH-00280":"1.4139","NACH-00281":"0.5926"},{"Metabolite":"phenyllactate (PLA)","NACH-00271":"1.5267","NACH-00272":"1.1085","NACH-00273":"0.8189","NACH-00274":"0.8914","NACH-00275":"1.4252","NACH-00276":"1.1742","NACH-00277":"1.0308","NACH-00278":"0.7912","NACH-00279":"1","NACH-00280":"0.9383","NACH-00281":"0.943"},{"Metabolite":"phenylpropionylglycine","NACH-00271":"0.4223","NACH-00272":"1.6131","NACH-00273":"0.4146","NACH-00274":"0.9301","NACH-00275":"2.4941","NACH-00276":"1.1536","NACH-00277":"1.4439","NACH-00278":"0.8662","NACH-00279":"1","NACH-00280":"1.0895","NACH-00281":"0.6827"},{"Metabolite":"phenylpyruvate","NACH-00271":"2.2524","NACH-00272":"1.3843","NACH-00273":"1.1432","NACH-00274":"0.9247","NACH-00275":"1.623","NACH-00276":"0.9427","NACH-00277":"0.8561","NACH-00278":"1.0136","NACH-00279":"0.9247","NACH-00280":"1","NACH-00281":"0.7802"},{"Metabolite":"phosphoenolpyruvate (PEP)","NACH-00271":"0.7464","NACH-00272":"0.743","NACH-00273":"3.2476","NACH-00274":"0.6868","NACH-00275":"0.4773","NACH-00276":"1","NACH-00277":"0.4383","NACH-00278":"1.3044","NACH-00279":"1.4082","NACH-00280":"1.2227","NACH-00281":"5.6725"},{"Metabolite":"phosphoethanolamine","NACH-00271":"0.7787","NACH-00272":"1","NACH-00273":"1.2448","NACH-00274":"1.3449","NACH-00275":"0.7883","NACH-00276":"0.8504","NACH-00277":"0.8372","NACH-00278":"0.8584","NACH-00279":"1.4913","NACH-00280":"1.0867","NACH-00281":"4.0998"},{"Metabolite":"propionylglycine","NACH-00271":"0.7251","NACH-00272":"0.8926","NACH-00273":"0.7751","NACH-00274":"1","NACH-00275":"1.6587","NACH-00276":"1.4999","NACH-00277":"1.3641","NACH-00278":"0.6027","NACH-00279":"1.2927","NACH-00280":"1.2147","NACH-00281":"0.6176"},{"Metabolite":"pseudouridine","NACH-00271":"0.687","NACH-00272":"0.7361","NACH-00273":"0.837","NACH-00274":"1.0212","NACH-00275":"0.9095","NACH-00276":"1.1056","NACH-00277":"1.1744","NACH-00278":"1","NACH-00279":"0.8636","NACH-00280":"1.1117","NACH-00281":"1.1509"},{"Metabolite":"pyridoxate","NACH-00271":"2.551","NACH-00272":"1.4715","NACH-00273":"0.8986","NACH-00274":"0.8411","NACH-00275":"1.1573","NACH-00276":"1.1482","NACH-00277":"1.7681","NACH-00278":"0.7204","NACH-00279":"0.6965","NACH-00280":"1","NACH-00281":"0.6314"},{"Metabolite":"riboflavin (Vitamin B2)","NACH-00271":"1.1524","NACH-00272":"0.9255","NACH-00273":"0.9178","NACH-00274":"1.1357","NACH-00275":"1","NACH-00276":"1.0525","NACH-00277":"0.9723","NACH-00278":"1.0214","NACH-00279":"0.9259","NACH-00280":"0.8583","NACH-00281":"1.4734"},{"Metabolite":"S-(3-hydroxypropyl)mercapturic acid (HPMA)","NACH-00271":"0.3236","NACH-00272":"0.7679","NACH-00273":"0.4351","NACH-00274":"0.5469","NACH-00275":"1.5003","NACH-00276":"1.0904","NACH-00277":"1.0405","NACH-00278":"1.0484","NACH-00279":"0.733","NACH-00280":"1","NACH-00281":"1.1694"},{"Metabolite":"S-adenosylhomocysteine (SAH)","NACH-00271":"0.1463","NACH-00272":"1.2634","NACH-00273":"0.8066","NACH-00274":"0.5673","NACH-00275":"2.1382","NACH-00276":"1.2341","NACH-00277":"1.4099","NACH-00278":"0.9122","NACH-00279":"1","NACH-00280":"0.8655","NACH-00281":"1.2243"},{"Metabolite":"S-methylglutathione","NACH-00271":"1.77","NACH-00272":"0.9697","NACH-00273":"1.1854","NACH-00274":"0.5779","NACH-00275":"0.8884","NACH-00276":"1.0211","NACH-00277":"1.2297","NACH-00278":"0.9376","NACH-00279":"1","NACH-00280":"1.2873","NACH-00281":"0.5054"},{"Metabolite":"sebacate (C10-DC)","NACH-00271":"1.6445","NACH-00272":"0.7261","NACH-00273":"0.8528","NACH-00274":"0.7409","NACH-00275":"0.9542","NACH-00276":"1.3735","NACH-00277":"1.2715","NACH-00278":"1.2824","NACH-00279":"0.9006","NACH-00280":"1.1538","NACH-00281":"1"},{"Metabolite":"sedoheptulose-7-phosphate","NACH-00271":"1.2043","NACH-00272":"0.8102","NACH-00273":"3.4572","NACH-00274":"0.6602","NACH-00275":"0.426","NACH-00276":"0.8133","NACH-00277":"0.575","NACH-00278":"1","NACH-00279":"1.5602","NACH-00280":"1.7243","NACH-00281":"7.2675"},{"Metabolite":"stearate (18:0)","NACH-00271":"1.0145","NACH-00272":"0.8002","NACH-00273":"1.1536","NACH-00274":"1.4405","NACH-00275":"0.6979","NACH-00276":"1.0347","NACH-00277":"0.8233","NACH-00278":"0.8814","NACH-00279":"1","NACH-00280":"0.8419","NACH-00281":"1.2467"},{"Metabolite":"stearidonate (18:4n3)","NACH-00271":"0.9694","NACH-00272":"0.5685","NACH-00273":"1.5083","NACH-00274":"1.8693","NACH-00275":"1","NACH-00276":"1.0219","NACH-00277":"0.957","NACH-00278":"1.153","NACH-00279":"0.6921","NACH-00280":"0.7693","NACH-00281":"1.0733"},{"Metabolite":"suberate (C8-DC)","NACH-00271":"0.565","NACH-00272":"1.0396","NACH-00273":"0.6935","NACH-00274":"0.7787","NACH-00275":"1.0697","NACH-00276":"1.3205","NACH-00277":"1.1076","NACH-00278":"1","NACH-00279":"0.9599","NACH-00280":"1.0704","NACH-00281":"0.7568"},{"Metabolite":"sulfate*","NACH-00271":"1.1708","NACH-00272":"0.931","NACH-00273":"0.9574","NACH-00274":"1.2504","NACH-00275":"1.189","NACH-00276":"0.9973","NACH-00277":"0.9691","NACH-00278":"1","NACH-00279":"1.011","NACH-00280":"0.8796","NACH-00281":"1.3253"},{"Metabolite":"tartarate","NACH-00271":"1.6232","NACH-00272":"1.8709","NACH-00273":"1.287","NACH-00274":"1","NACH-00275":"2.1362","NACH-00276":"0.8987","NACH-00277":"0.6876","NACH-00278":"0.7306","NACH-00279":"0.9749","NACH-00280":"0.8115","NACH-00281":"2.8042"},{"Metabolite":"tartronate (hydroxymalonate)","NACH-00271":"0.475","NACH-00272":"1.0587","NACH-00273":"0.8019","NACH-00274":"1.07","NACH-00275":"0.9289","NACH-00276":"0.9891","NACH-00277":"1.0996","NACH-00278":"1","NACH-00279":"1.0655","NACH-00280":"1.009","NACH-00281":"0.9177"},{"Metabolite":"tauro-beta-muricholate","NACH-00271":"618.0423","NACH-00272":"1.0086","NACH-00273":"1.0926","NACH-00274":"1","NACH-00275":"0.7888","NACH-00276":"0.9875","NACH-00277":"0.4338","NACH-00278":"32.6708","NACH-00279":"8.9583","NACH-00280":"0.8464","NACH-00281":"0.3631"},{"Metabolite":"taurochenodeoxycholate","NACH-00271":"201.4055","NACH-00272":"0.777","NACH-00273":"0.7237","NACH-00274":"1.1892","NACH-00275":"1.0892","NACH-00276":"0.4537","NACH-00277":"0.3244","NACH-00278":"11.3091","NACH-00279":"3.6247","NACH-00280":"1","NACH-00281":"0.588"},{"Metabolite":"taurocholate","NACH-00271":"241.8326","NACH-00272":"0.8208","NACH-00273":"1.6249","NACH-00274":"1","NACH-00275":"1.0319","NACH-00276":"0.5968","NACH-00277":"0.2629","NACH-00278":"31.242","NACH-00279":"13.2964","NACH-00280":"0.894","NACH-00281":"0.3982"},{"Metabolite":"taurodeoxycholate","NACH-00271":"34.7526","NACH-00272":"0.6942","NACH-00273":"1.555","NACH-00274":"1.3862","NACH-00275":"0.7313","NACH-00276":"0.6955","NACH-00277":"0.3207","NACH-00278":"6.8089","NACH-00279":"2.9422","NACH-00280":"0.9547","NACH-00281":"1"},{"Metabolite":"taurohyodeoxycholic acid","NACH-00271":"82.9559","NACH-00272":"1.2379","NACH-00273":"1.6606","NACH-00274":"1","NACH-00275":"0.9211","NACH-00276":"0.4164","NACH-00277":"0.21","NACH-00278":"4.6471","NACH-00279":"3.1538","NACH-00280":"0.8192","NACH-00281":"0.465"},{"Metabolite":"tauroursodeoxycholate","NACH-00271":"120.2453","NACH-00272":"1.1069","NACH-00273":"1.3736","NACH-00274":"0.9915","NACH-00275":"1","NACH-00276":"0.9489","NACH-00277":"0.5813","NACH-00278":"16.6286","NACH-00279":"5.8005","NACH-00280":"0.9548","NACH-00281":"0.7229"},{"Metabolite":"tetradecadienedioate (C14:2-DC)*","NACH-00271":"1.2372","NACH-00272":"0.7165","NACH-00273":"0.69","NACH-00274":"1.0199","NACH-00275":"1.1363","NACH-00276":"1.4825","NACH-00277":"1","NACH-00278":"0.7494","NACH-00279":"0.6072","NACH-00280":"1.5538","NACH-00281":"0.3826"},{"Metabolite":"tetradecadienoate (14:2)*","NACH-00271":"1.5873","NACH-00272":"0.553","NACH-00273":"1.2556","NACH-00274":"1.1303","NACH-00275":"0.4244","NACH-00276":"1.6344","NACH-00277":"1.0629","NACH-00278":"1","NACH-00279":"0.761","NACH-00280":"0.9235","NACH-00281":"0.4045"},{"Metabolite":"tetradecanedioate (C14-DC)","NACH-00271":"2.8153","NACH-00272":"0.6924","NACH-00273":"1.1315","NACH-00274":"1","NACH-00275":"0.7402","NACH-00276":"1.4372","NACH-00277":"1.1095","NACH-00278":"1.0114","NACH-00279":"0.668","NACH-00280":"0.7213","NACH-00281":"0.5853"},{"Metabolite":"thromboxane B2","NACH-00271":"1.8666","NACH-00272":"1.01","NACH-00273":"0.9696","NACH-00274":"1.1491","NACH-00275":"0.112","NACH-00276":"0.9681","NACH-00277":"0.9364","NACH-00278":"0.4628","NACH-00279":"1.0126","NACH-00280":"1.5498","NACH-00281":"1"},{"Metabolite":"thymidine","NACH-00271":"1.6588","NACH-00272":"0.8491","NACH-00273":"0.737","NACH-00274":"0.9948","NACH-00275":"1.001","NACH-00276":"0.9449","NACH-00277":"0.9546","NACH-00278":"1.2499","NACH-00279":"1.0496","NACH-00280":"1","NACH-00281":"1.2639"},{"Metabolite":"thymine","NACH-00271":"3.2833","NACH-00272":"1","NACH-00273":"1.0108","NACH-00274":"0.6503","NACH-00275":"1.0576","NACH-00276":"0.9009","NACH-00277":"1.3865","NACH-00278":"0.8244","NACH-00279":"1.188","NACH-00280":"0.9578","NACH-00281":"0.833"},{"Metabolite":"thyroxine","NACH-00271":"0.9286","NACH-00272":"0.7746","NACH-00273":"0.9093","NACH-00274":"1.1295","NACH-00275":"1","NACH-00276":"1.501","NACH-00277":"1.0153","NACH-00278":"0.8714","NACH-00279":"1.0325","NACH-00280":"0.9183","NACH-00281":"1.1804"},{"Metabolite":"trans-2-hexenoylglycine","NACH-00271":"0.8507","NACH-00272":"1.3812","NACH-00273":"0.8568","NACH-00274":"1.2757","NACH-00275":"0.939","NACH-00276":"1.2607","NACH-00277":"1.5343","NACH-00278":"1.1155","NACH-00279":"1","NACH-00280":"0.8505","NACH-00281":"0.7374"},{"Metabolite":"undecanedioate (C11-DC)","NACH-00271":"1.7615","NACH-00272":"0.9126","NACH-00273":"0.9671","NACH-00274":"1.2523","NACH-00275":"1","NACH-00276":"1.0568","NACH-00277":"0.8504","NACH-00278":"1.2376","NACH-00279":"1.1789","NACH-00280":"0.9435","NACH-00281":"0.9943"},{"Metabolite":"undecanoate (11:0)","NACH-00271":"1.1681","NACH-00272":"0.9109","NACH-00273":"0.986","NACH-00274":"1.542","NACH-00275":"1","NACH-00276":"0.966","NACH-00277":"0.8989","NACH-00278":"1.0575","NACH-00279":"1.3235","NACH-00280":"0.9597","NACH-00281":"1.7664"},{"Metabolite":"urate","NACH-00271":"1.6065","NACH-00272":"1.3409","NACH-00273":"0.6552","NACH-00274":"1","NACH-00275":"1.1657","NACH-00276":"1.0226","NACH-00277":"1.2995","NACH-00278":"0.7667","NACH-00279":"0.8567","NACH-00280":"0.9907","NACH-00281":"0.526"},{"Metabolite":"uridine","NACH-00271":"0.9747","NACH-00272":"1.1011","NACH-00273":"0.8049","NACH-00274":"0.9859","NACH-00275":"1","NACH-00276":"1.3143","NACH-00277":"1.4225","NACH-00278":"0.8917","NACH-00279":"1.0862","NACH-00280":"1.2015","NACH-00281":"0.788"},{"Metabolite":"ursodeoxycholate","NACH-00271":"8.7421","NACH-00272":"1.3216","NACH-00273":"1.7985","NACH-00274":"0.5372","NACH-00275":"0.9414","NACH-00276":"2.4623","NACH-00277":"0.47","NACH-00278":"0.7324","NACH-00279":"0.9188","NACH-00280":"1.6056","NACH-00281":"1"},{"Metabolite":"valerate (5:0)","NACH-00271":"1.7815","NACH-00272":"1.0629","NACH-00273":"0.5549","NACH-00274":"0.5549","NACH-00275":"0.8644","NACH-00276":"0.9371","NACH-00277":"1.688","NACH-00278":"0.5549","NACH-00279":"4.4439","NACH-00280":"0.6845","NACH-00281":"0.5549"},{"Metabolite":"valerylglycine","NACH-00271":"0.2192","NACH-00272":"1.0914","NACH-00273":"0.5171","NACH-00274":"0.5744","NACH-00275":"1.0931","NACH-00276":"1.4657","NACH-00277":"1.6184","NACH-00278":"0.6217","NACH-00279":"1","NACH-00280":"1.2478","NACH-00281":"0.4314"},{"Metabolite":"xanthine","NACH-00271":"0.5072","NACH-00272":"0.9906","NACH-00273":"1.0402","NACH-00274":"1.2476","NACH-00275":"0.5072","NACH-00276":"0.9173","NACH-00277":"0.986","NACH-00278":"0.894","NACH-00279":"1.2269","NACH-00280":"1.0094","NACH-00281":"1.991"},{"Metabolite":"xanthosine","NACH-00271":"0.7708","NACH-00272":"2.499","NACH-00273":"0.8689","NACH-00274":"0.8709","NACH-00275":"1","NACH-00276":"1.3143","NACH-00277":"2.9411","NACH-00278":"0.6807","NACH-00279":"1.0368","NACH-00280":"1.5296","NACH-00281":"0.6495"}],

"Metabolites":[{"Metabolite":"(12 or 13)-methylmyristate (a15:0 or i15:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Branched","COMP_ID":"38293","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002344","RI":"5499","MASS":"241.2173","CAS":"2485-71-4","PUBCHEM":"151014","CHEMSPIDER":"133106","KEGG":"","HMDB_ID":""},{"Metabolite":"(14 or 15)-methylpalmitate (a17:0 or i17:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Branched","COMP_ID":"38768","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002945","RI":"5695","MASS":"269.24868","CAS":"","PUBCHEM":"17903417","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"(16 or 17)-methylstearate (a19:0 or i19:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Branched","COMP_ID":"38296","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002356","RI":"5993","MASS":"297.2799","CAS":"2724-59-6","PUBCHEM":"3083779","CHEMSPIDER":"2340933","KEGG":"","HMDB_ID":"HMDB37397"},{"Metabolite":"(2 or 3)-decenoate (10:1n7 or n8)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"63436","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021502","RI":"4990","MASS":"169.1234","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1,5-anhydroglucitol (1,5-AG)","SUPER_PATHWAY":"Carbohydrate","SUB_PATHWAY":"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism","COMP_ID":"20675","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000580","RI":"802","MASS":"163.06119","CAS":"154-58-5","PUBCHEM":"64960","CHEMSPIDER":"","KEGG":"C07326","HMDB_ID":"HMDB02712"},{"Metabolite":"1-arachidonoyl-GPA (20:4)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"46325","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004442","RI":"5499","MASS":"457.23606","CAS":"799268-65-8","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-arachidonoyl-GPI (20:4)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"34214","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001654","RI":"5482","MASS":"619.28888","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":"HMDB61690"},{"Metabolite":"1-arachidonylglycerol (20:4)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"34397","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001433","RI":"6250","MASS":"303.23293","CAS":"35474-99-8","PUBCHEM":"5282281","CHEMSPIDER":"4445452","KEGG":"C13857","HMDB_ID":"HMDB11549"},{"Metabolite":"1-carboxyethylisoleucine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"62558","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020427","RI":"2628","MASS":"202.10848","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-carboxyethylleucine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"62559","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020425","RI":"2663","MASS":"202.10848","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-carboxyethylphenylalanine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Phenylalanine Metabolism","COMP_ID":"62566","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020419","RI":"2844","MASS":"236.09283","CAS":"","PUBCHEM":"","CHEMSPIDER":"19276386","KEGG":"","HMDB_ID":""},{"Metabolite":"1-carboxyethyltyrosine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"62564","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020421","RI":"1846","MASS":"252.08774","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-carboxyethylvaline","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"62562","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020423","RI":"2008","MASS":"188.09283","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-dihomo-linolenylglycerol (20:3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"48341","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006121","RI":"6400","MASS":"305.24858","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-dihomo-linoleoylglycerol (20:2)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"35103","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001483","RI":"6800","MASS":"307.26423","CAS":"","PUBCHEM":"","CHEMSPIDER":"21403143","KEGG":"","HMDB_ID":""},{"Metabolite":"1-docosahexaenoylglycerol (22:6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"35153","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001481","RI":"6150","MASS":"309.22236","CAS":"","PUBCHEM":"","CHEMSPIDER":"10477810","KEGG":"","HMDB_ID":"HMDB11587"},{"Metabolite":"1-heptadecenoylglycerol (17:1)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"62449","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020769","RI":"6390","MASS":"267.23293","CAS":"","PUBCHEM":"","CHEMSPIDER":"58191491","KEGG":"","HMDB_ID":""},{"Metabolite":"1-linolenoylglycerol (18:3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"34393","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001435","RI":"6214","MASS":"277.21728","CAS":"124151-74-2","PUBCHEM":"53480978","CHEMSPIDER":"21403134","KEGG":"","HMDB_ID":"HMDB11569"},{"Metabolite":"1-linoleoyl-GPA (18:2)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"52690","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100009082","RI":"5483","MASS":"433.23606","CAS":"","PUBCHEM":"","CHEMSPIDER":"24766514","KEGG":"","HMDB_ID":"HMDB07856"},{"Metabolite":"1-linoleoyl-GPG (18:2)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"54885","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100009227","RI":"5516","MASS":"507.27284","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-linoleoyl-GPI (18:2)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"36594","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001778","RI":"5494","MASS":"595.28888","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-linoleoyl-GPS (18:2)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"43676","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004606","RI":"5500","MASS":"520.26809","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-linoleoylglycerol (18:2)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"27447","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001040","RI":"6477","MASS":"279.23293","CAS":"2277-28-3","PUBCHEM":"5283469","CHEMSPIDER":"4446589","KEGG":"","HMDB_ID":""},{"Metabolite":"1-myristoylglycerol (14:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"35625","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001618","RI":"6353.3","MASS":"227.20163","CAS":"75685-84-6","PUBCHEM":"79050","CHEMSPIDER":"71382","KEGG":"C01885","HMDB_ID":"HMDB11561"},{"Metabolite":"1-oleoyl-GPG (18:1)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"45968","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005716","RI":"5610","MASS":"509.28849","CAS":"","PUBCHEM":"","CHEMSPIDER":"34999689","KEGG":"","HMDB_ID":""},{"Metabolite":"1-oleoyl-GPI (18:1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"36602","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001777","RI":"5599","MASS":"597.30453","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"1-oleoyl-GPS (18:1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"19260","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000630","RI":"5607","MASS":"522.28374","CAS":"326589-90-6","PUBCHEM":"9547099","CHEMSPIDER":"7826049","KEGG":"","HMDB_ID":"HMDB61694"},{"Metabolite":"1-oleoylglycerol (18:1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"21184","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000924","RI":"6650","MASS":"281.24858","CAS":"111-03-5","PUBCHEM":"5283468","CHEMSPIDER":"4446588","KEGG":"","HMDB_ID":"HMDB11567"},{"Metabolite":"1-palmitoleoylglycerol (16:1)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"52431","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008952","RI":"6094","MASS":"253.21727","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":"HMDB11565"},{"Metabolite":"1-palmitoyl-GPA (16:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"34428","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001445","RI":"5600","MASS":"409.23606","CAS":"17618-08-5","PUBCHEM":"6419701","CHEMSPIDER":"4925335","KEGG":"C04036","HMDB_ID":"HMDB00327"},{"Metabolite":"1-palmitoyl-GPG (16:0)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"45970","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005717","RI":"5570","MASS":"483.27284","CAS":"","PUBCHEM":"3300276","CHEMSPIDER":"2548639","KEGG":"","HMDB_ID":""},{"Metabolite":"1-palmitoyl-GPI (16:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"35305","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001655","RI":"5564","MASS":"571.28888","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":"HMDB61695"},{"Metabolite":"1-palmitoyl-GPS (16:0)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"46130","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005805","RI":"5572","MASS":"496.26809","CAS":"","PUBCHEM":"9547100","CHEMSPIDER":"7826050","KEGG":"","HMDB_ID":""},{"Metabolite":"1-palmitoylglycerol (16:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"21127","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000827","RI":"6550","MASS":"255.23293","CAS":"542-44-9","PUBCHEM":"14900","CHEMSPIDER":"14201","KEGG":"","HMDB_ID":"HMDB31074"},{"Metabolite":"1-stearoyl-GPG (18:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"34437","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001462","RI":"5816","MASS":"511.30414","CAS":"","PUBCHEM":"","CHEMSPIDER":"21403138","KEGG":"","HMDB_ID":""},{"Metabolite":"1-stearoyl-GPI (18:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"19324","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000656","RI":"5794","MASS":"599.32018","CAS":"796963-93-4","PUBCHEM":"","CHEMSPIDER":"21403067","KEGG":"","HMDB_ID":"HMDB61696"},{"Metabolite":"10-heptadecenoate (17:1n7)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"33971","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001278","RI":"5555","MASS":"267.23295","CAS":"29743-97-3","PUBCHEM":"5312435","CHEMSPIDER":"4471860","KEGG":"","HMDB_ID":"HMDB60038"},{"Metabolite":"10-nonadecenoate (19:1n9)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"33972","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001277","RI":"5780","MASS":"295.26425","CAS":"73033-09-7","PUBCHEM":"5312513","CHEMSPIDER":"4471938","KEGG":"","HMDB_ID":"HMDB13622"},{"Metabolite":"10-undecenoate (11:1n1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"32497","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001197","RI":"5085.8","MASS":"183.13905","CAS":"1333-28-4","PUBCHEM":"14891","CHEMSPIDER":"10771160","KEGG":"C13910","HMDB_ID":"HMDB33724"},{"Metabolite":"12,13-DiHOME","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dihydroxy","COMP_ID":"38395","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"62","RI":"5137","MASS":"313.23843","CAS":"263399-35-5","PUBCHEM":"10236635","CHEMSPIDER":"8412123","KEGG":"C14829","HMDB_ID":"HMDB04705"},{"Metabolite":"12-HEPE","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Eicosanoid","COMP_ID":"46293","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002165","RI":"5265","MASS":"317.21221","CAS":"81187-21-5","PUBCHEM":"10041593","CHEMSPIDER":"8217157","KEGG":"","HMDB_ID":"HMDB10202"},{"Metabolite":"12-HETE","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Eicosanoid","COMP_ID":"37536","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002167","RI":"5326","MASS":"319.22786","CAS":"71030-37-0;73837-14-6","PUBCHEM":"5312983","CHEMSPIDER":"21509475","KEGG":"","HMDB_ID":"HMDB06111"},{"Metabolite":"12-HHTrE","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Eicosanoid","COMP_ID":"57393","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1261","RI":"5175","MASS":"279.19657","CAS":"54397-84-1","PUBCHEM":"5283141","CHEMSPIDER":"4446265","KEGG":"C20388","HMDB_ID":"HMDB12535"},{"Metabolite":"13-HODE + 9-HODE","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"37752","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002196","RI":"5275","MASS":"295.22825","CAS":"","PUBCHEM":"43013","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"14-HDoHE/17-HDoHE","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Docosanoid","COMP_ID":"53034","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100009278","RI":"5296","MASS":"343.22786","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"16-hydroxypalmitate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"39609","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002953","RI":"5236.2","MASS":"271.22786","CAS":"506-13-8","PUBCHEM":"10466","CHEMSPIDER":"10034","KEGG":"C18218","HMDB_ID":"HMDB06294"},{"Metabolite":"18-methylnonadecanoate (i20:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Branched","COMP_ID":"62781","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019953","RI":"6170","MASS":"311.29555","CAS":"","PUBCHEM":"4383090","CHEMSPIDER":"3584985","KEGG":"","HMDB_ID":""},{"Metabolite":"1H-indole-7-acetic acid","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Bacterial/Fungal","COMP_ID":"57783","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004601","RI":"2862","MASS":"174.05605","CAS":"39689-63-9","PUBCHEM":"","CHEMSPIDER":"13535457","KEGG":"","HMDB_ID":""},{"Metabolite":"2''-deoxyuridine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"1412","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"536","RI":"1586","MASS":"111.01997","CAS":"951-78-0","PUBCHEM":"13712","CHEMSPIDER":"13118","KEGG":"C00526","HMDB_ID":"HMDB00012"},{"Metabolite":"2''-O-methyluridine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"57655","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100010896","RI":"1831","MASS":"257.07791","CAS":"2140-76-3","PUBCHEM":"102212","CHEMSPIDER":"92343","KEGG":"","HMDB_ID":""},{"Metabolite":"2,3-dihydroxy-2-methylbutyrate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"57547","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100010869","RI":"787","MASS":"133.05063","CAS":"14868-24-7","PUBCHEM":"301941","CHEMSPIDER":"266858","KEGG":"","HMDB_ID":"HMDB29576"},{"Metabolite":"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Methionine, Cysteine, SAM and Taurine Metabolism","COMP_ID":"62805","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020893","RI":"1156","MASS":"177.0227","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"2-amino-p-cresol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"37180","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001801","RI":"2320","MASS":"202.01795","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"2-aminophenol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"43266","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004322","RI":"1677","MASS":"188.0023","CAS":"","PUBCHEM":"181670","CHEMSPIDER":"158022","KEGG":"","HMDB_ID":"HMDB61116"},{"Metabolite":"2-arachidonoylglycerol (20:4)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"19266","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000584","RI":"6170","MASS":"303.23293","CAS":"53847-30-6","PUBCHEM":"5282280","CHEMSPIDER":"4445451","KEGG":"C13856","HMDB_ID":"HMDB04666"},{"Metabolite":"2-hydroxy-3-methylvalerate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"36746","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001541","RI":"1800","MASS":"131.07136","CAS":"488-15-3","PUBCHEM":"164623","CHEMSPIDER":"144317","KEGG":"","HMDB_ID":"HMDB00317"},{"Metabolite":"2-hydroxyarachidate*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"61700","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019892","RI":"5990","MASS":"327.29047","CAS":"","PUBCHEM":"5225199","CHEMSPIDER":"4395406","KEGG":"","HMDB_ID":""},{"Metabolite":"2-hydroxydecanoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"42489","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004089","RI":"4840","MASS":"187.13396","CAS":"5393-81-7","PUBCHEM":"21488","CHEMSPIDER":"20195","KEGG":"","HMDB_ID":""},{"Metabolite":"2-hydroxylaurate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"52916","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008934","RI":"5211","MASS":"215.16526","CAS":"2984-55-6","PUBCHEM":"97783","CHEMSPIDER":"88259","KEGG":"","HMDB_ID":""},{"Metabolite":"2-hydroxyoctanoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"22036","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000743","RI":"3736.8","MASS":"159.10266","CAS":"617-73-2","PUBCHEM":"94180","CHEMSPIDER":"84994","KEGG":"","HMDB_ID":"HMDB02264"},{"Metabolite":"2-hydroxyoleate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"54920","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100010866","RI":"5560","MASS":"297.24351","CAS":"56472-29-8","PUBCHEM":"9796304","CHEMSPIDER":"7972070","KEGG":"","HMDB_ID":""},{"Metabolite":"2-hydroxypalmitate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"35675","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001579","RI":"5511.2","MASS":"271.22786","CAS":"764-67-0","PUBCHEM":"92836","CHEMSPIDER":"83805","KEGG":"","HMDB_ID":"HMDB31057"},{"Metabolite":"2-hydroxystearate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"17945","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1239","RI":"5695","MASS":"299.25917","CAS":"629-22-1","PUBCHEM":"69417","CHEMSPIDER":"62625","KEGG":"C03045","HMDB_ID":""},{"Metabolite":"2-linoleoylglycerol (18:2)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"32506","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000987","RI":"6250","MASS":"279.23293","CAS":"3443-82-1","PUBCHEM":"5365676","CHEMSPIDER":"4517636","KEGG":"","HMDB_ID":"HMDB11538"},{"Metabolite":"2-methylbutyrylglycine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"31928","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001155","RI":"1884","MASS":"158.08226","CAS":"52320-67-9","PUBCHEM":"193872","CHEMSPIDER":"168243","KEGG":"","HMDB_ID":"HMDB00339"},{"Metabolite":"2-methylcitrate/homocitrate","SUPER_PATHWAY":"Energy","SUB_PATHWAY":"TCA Cycle","COMP_ID":"52282","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008929","RI":"575","MASS":"205.03538","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"2-naphthol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"62520","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020515","RI":"3658","MASS":"223.00705","CAS":"","PUBCHEM":"74428","CHEMSPIDER":"67020","KEGG":"","HMDB_ID":""},{"Metabolite":"2-oleoylglycerol (18:1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"21232","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000943","RI":"6500","MASS":"281.24858","CAS":"3443-84-3","PUBCHEM":"5319879","CHEMSPIDER":"4478086","KEGG":"","HMDB_ID":"HMDB11537"},{"Metabolite":"2-oxindole-3-acetate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"40479","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003109","RI":"2076","MASS":"190.05096","CAS":"2971-31-5","PUBCHEM":"3080590","CHEMSPIDER":"2338343","KEGG":"","HMDB_ID":"HMDB35514"},{"Metabolite":"2-palmitoleoyl-GPC (16:1)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"47118","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001561","RI":"5720","MASS":"568.3256","CAS":"","PUBCHEM":"","CHEMSPIDER":"21403164","KEGG":"","HMDB_ID":"HMDB10383"},{"Metabolite":"2-palmitoleoylglycerol (16:1)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Monoacylglycerol","COMP_ID":"52432","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008953","RI":"6016","MASS":"253.21727","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":"HMDB11565"},{"Metabolite":"2-palmitoyl-GPC (16:0)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"35253","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001562","RI":"6215","MASS":"570.34125","CAS":"","PUBCHEM":"15061532","CHEMSPIDER":"21403165","KEGG":"","HMDB_ID":"HMDB61702"},{"Metabolite":"2-stearoyl-GPE (18:0)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Lysophospholipid","COMP_ID":"41220","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003901","RI":"6350","MASS":"480.30956","CAS":"","PUBCHEM":"","CHEMSPIDER":"24769218","KEGG":"","HMDB_ID":"HMDB11129"},{"Metabolite":"3,4-methylene heptanoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"55012","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100010861","RI":"3818","MASS":"198.11356","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"3,5-dichloro-2,6-dihydroxybenzoic acid","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"63589","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021324","RI":"4412","MASS":"220.94138","CAS":"","PUBCHEM":"","CHEMSPIDER":"24339141","KEGG":"","HMDB_ID":""},{"Metabolite":"3-(4-hydroxyphenyl)lactate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"32197","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"240","RI":"1379","MASS":"181.05063","CAS":"6482-98-0","PUBCHEM":"9378","CHEMSPIDER":"9010","KEGG":"C03672","HMDB_ID":"HMDB00755"},{"Metabolite":"3-bromo-5-chloro-2,6-dihydroxybenzoic acid*","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"63681","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021707","RI":"4505","MASS":"264.89087","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"61871","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020004","RI":"4000","MASS":"267.12379","CAS":"","PUBCHEM":"194501","CHEMSPIDER":"168762","KEGG":"","HMDB_ID":""},{"Metabolite":"3-ethylphenylsulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"36848","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001808","RI":"3530","MASS":"201.0227","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"C14386","HMDB_ID":"HMDB62721"},{"Metabolite":"3-formylindole","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"62863","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020219","RI":"3709","MASS":"144.04548","CAS":"","PUBCHEM":"10256","CHEMSPIDER":"9838","KEGG":"C08493","HMDB_ID":"HMDB29737"},{"Metabolite":"3-hydroxy-2-ethylpropionate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"32397","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001170","RI":"975","MASS":"117.05571","CAS":"4374-62-3","PUBCHEM":"188979","CHEMSPIDER":"164207","KEGG":"","HMDB_ID":"HMDB00396"},{"Metabolite":"3-hydroxydecanoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"22053","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000997","RI":"4634.7","MASS":"187.13396","CAS":"5561-87-5","PUBCHEM":"26612","CHEMSPIDER":"24790","KEGG":"","HMDB_ID":"HMDB02203"},{"Metabolite":"3-hydroxyhexanoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"53230","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006367","RI":"1725","MASS":"131.07136","CAS":"10191-24-9","PUBCHEM":"151492","CHEMSPIDER":"133518","KEGG":"","HMDB_ID":""},{"Metabolite":"3-hydroxylaurate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"32457","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001112","RI":"5175","MASS":"215.16526","CAS":"53941-38-1","PUBCHEM":"94216","CHEMSPIDER":"85026","KEGG":"","HMDB_ID":"HMDB00387"},{"Metabolite":"3-hydroxymyristate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"21158","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000882","RI":"5335","MASS":"243.19656","CAS":"3422-31-9","PUBCHEM":"16064","CHEMSPIDER":"15252","KEGG":"","HMDB_ID":""},{"Metabolite":"3-hydroxyoctanoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"22001","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000773","RI":"3446","MASS":"159.10266","CAS":"88930-08-9","PUBCHEM":"26613","CHEMSPIDER":"24791","KEGG":"","HMDB_ID":"HMDB01954"},{"Metabolite":"3-hydroxyoleate*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"61843","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019966","RI":"5508","MASS":"297.24351","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"3-hydroxypalmitate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"27503","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000983","RI":"5476","MASS":"271.22786","CAS":"928-17-6","PUBCHEM":"301590","CHEMSPIDER":"266538","KEGG":"","HMDB_ID":"HMDB10734"},{"Metabolite":"3-hydroxystearate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"52938","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008933","RI":"5674","MASS":"299.25917","CAS":"45261-96-9","PUBCHEM":"5282907","CHEMSPIDER":"4446034","KEGG":"","HMDB_ID":""},{"Metabolite":"3-indoleglyoxylic acid","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"63583","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020372","RI":"2140","MASS":"188.03531","CAS":"1477-49-2","PUBCHEM":"73863","CHEMSPIDER":"66497","KEGG":"","HMDB_ID":""},{"Metabolite":"3-indoxyl sulfate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"27672","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000467","RI":"2222.2","MASS":"212.0023","CAS":"2642-37-7","PUBCHEM":"10258","CHEMSPIDER":"9840","KEGG":"","HMDB_ID":"HMDB00682"},{"Metabolite":"3-methyl-2-oxobutyrate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"44526","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000936","RI":"1465","MASS":"115.04006","CAS":"3715-29-5","PUBCHEM":"49","CHEMSPIDER":"48","KEGG":"C00141","HMDB_ID":"HMDB00019"},{"Metabolite":"3-methyl-2-oxovalerate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"15676","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000036","RI":"2064.2","MASS":"129.05572","CAS":"1460-34-0;51829-07-3","PUBCHEM":"47","CHEMSPIDER":"46","KEGG":"C00671","HMDB_ID":"HMDB03736"},{"Metabolite":"3-phenylpropionate (hydrocinnamate)","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"15749","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000010","RI":"2860","MASS":"149.0608","CAS":"501-52-0","PUBCHEM":"107","CHEMSPIDER":"10181339","KEGG":"C05629","HMDB_ID":"HMDB00764"},{"Metabolite":"3beta-hydroxy-5-cholestenoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Sterol","COMP_ID":"54805","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006370","RI":"5398","MASS":"415.32177","CAS":"6561-58-6","PUBCHEM":"165511","CHEMSPIDER":"","KEGG":"C17333","HMDB_ID":""},{"Metabolite":"4-acetylphenol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"44620","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000711","RI":"2375","MASS":"215.00196","CAS":"","PUBCHEM":"4684006","CHEMSPIDER":"3872009","KEGG":"","HMDB_ID":""},{"Metabolite":"4-allylcatechol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"63597","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020578","RI":"3571","MASS":"229.01761","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"4-allylphenol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"37181","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001868","RI":"3805","MASS":"213.0227","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"4-ethylcatechol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"63072","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020536","RI":"3379","MASS":"217.01761","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"4-ethylphenylsulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"36099","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001756","RI":"3580","MASS":"201.0227","CAS":"123-07-9","PUBCHEM":"20822574","CHEMSPIDER":"","KEGG":"C13637","HMDB_ID":"HMDB62551"},{"Metabolite":"4-hydroxycinnamate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"36770","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001675","RI":"1457","MASS":"163.04006","CAS":"501-98-4","PUBCHEM":"637542","CHEMSPIDER":"553148","KEGG":"C00811","HMDB_ID":"HMDB02035"},{"Metabolite":"4-hydroxycinnamate sulfate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"48410","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006095","RI":"1000","MASS":"242.99688","CAS":"376374-66-2","PUBCHEM":"6070438","CHEMSPIDER":"4797737","KEGG":"","HMDB_ID":""},{"Metabolite":"4-hydroxyhippurate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"35527","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001423","RI":"1475","MASS":"194.04588","CAS":"2482-25-9","PUBCHEM":"151012","CHEMSPIDER":"133104","KEGG":"","HMDB_ID":"HMDB13678"},{"Metabolite":"4-hydroxyphenylacetate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Phenylalanine Metabolism","COMP_ID":"541","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"144","RI":"1361","MASS":"151.04007","CAS":"156-38-7","PUBCHEM":"127","CHEMSPIDER":"3881560","KEGG":"C00642","HMDB_ID":"HMDB00020"},{"Metabolite":"4-hydroxyphenylpyruvate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"1669","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1141","RI":"1690","MASS":"179.03498","CAS":"156-39-8","PUBCHEM":"979","CHEMSPIDER":"954","KEGG":"C01179","HMDB_ID":"HMDB00707"},{"Metabolite":"4-methyl-2-oxopentanoate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"22116","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000551","RI":"2170","MASS":"129.05571","CAS":"816-66-0","PUBCHEM":"70","CHEMSPIDER":"69","KEGG":"C00233","HMDB_ID":"HMDB00695"},{"Metabolite":"4-methylbenzenesulfonate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"43592","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002390","RI":"2350","MASS":"171.01213","CAS":"104-15-4","PUBCHEM":"6101","CHEMSPIDER":"5876","KEGG":"C06677","HMDB_ID":""},{"Metabolite":"4-methylcatechol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"46146","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004111","RI":"2665","MASS":"203.00196","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"4-methylhexanoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"62736","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020632","RI":"3550","MASS":"186.11356","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"4-vinylguaiacol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"48442","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006126","RI":"3354","MASS":"229.01761","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"4-vinylphenol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"36098","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001755","RI":"3320","MASS":"199.00705","CAS":"2628-17-3","PUBCHEM":"6426766","CHEMSPIDER":"4932200","KEGG":"C05627","HMDB_ID":"HMDB62775"},{"Metabolite":"5,6-dihydrouracil","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"1559","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1125","RI":"1120","MASS":"113.03565","CAS":"504-07-4","PUBCHEM":"649","CHEMSPIDER":"629","KEGG":"C00429","HMDB_ID":"HMDB00076"},{"Metabolite":"5,6-dihydrouridine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"61833","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001425","RI":"1119","MASS":"245.07791","CAS":"5/4/5627","PUBCHEM":"94312","CHEMSPIDER":"85115","KEGG":"","HMDB_ID":""},{"Metabolite":"5-dodecenoate (12:1n7)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"33968","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001232","RI":"5224","MASS":"197.1547","CAS":"2430-94-6","PUBCHEM":"5312378","CHEMSPIDER":"4471803","KEGG":"","HMDB_ID":"HMDB00529"},{"Metabolite":"5-hydroxyhexanoate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Monohydroxy","COMP_ID":"31938","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001148","RI":"1267","MASS":"131.07136","CAS":"44843-89-2","PUBCHEM":"170748","CHEMSPIDER":"149280","KEGG":"","HMDB_ID":"HMDB00525"},{"Metabolite":"5-hydroxyindoleacetate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"437","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"71","RI":"1510.2","MASS":"190.05096","CAS":"54-16-0","PUBCHEM":"1826","CHEMSPIDER":"1760","KEGG":"C05635","HMDB_ID":"HMDB00763"},{"Metabolite":"5-methyluridine (ribothymidine)","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"35136","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001446","RI":"1778.1","MASS":"257.07791","CAS":"1463-10-1","PUBCHEM":"445408","CHEMSPIDER":"393058","KEGG":"","HMDB_ID":"HMDB00884"},{"Metabolite":"5-oxoproline","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Glutathione Metabolism","COMP_ID":"1494","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1021","RI":"738.5","MASS":"128.03531","CAS":"98-79-3","PUBCHEM":"7405","CHEMSPIDER":"7127","KEGG":"C01879","HMDB_ID":"HMDB00267"},{"Metabolite":"6-beta-hydroxylithocholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"36807","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001625","RI":"4830","MASS":"391.28538","CAS":"668-49-5","PUBCHEM":"5283821","CHEMSPIDER":"4446909","KEGG":"C15515","HMDB_ID":"HMDB00811"},{"Metabolite":"6-hydroxyindole sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"48698","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006260","RI":"2498","MASS":"212.0023","CAS":"","PUBCHEM":"122198196","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"6-oxopiperidine-2-carboxylate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Lysine Metabolism","COMP_ID":"43231","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004499","RI":"965","MASS":"142.05096","CAS":"34622-39-4","PUBCHEM":"3014237","CHEMSPIDER":"2282737","KEGG":"","HMDB_ID":"HMDB61705"},{"Metabolite":"7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Sterol","COMP_ID":"36776","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001609","RI":"5288.1","MASS":"429.30103","CAS":"115538-85-7","PUBCHEM":"3081085","CHEMSPIDER":"2338765","KEGG":"C17337","HMDB_ID":"HMDB12458"},{"Metabolite":"7-ketodeoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"31904","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001063","RI":"4821","MASS":"405.26464","CAS":"911-40-0","PUBCHEM":"188292","CHEMSPIDER":"163659","KEGG":"","HMDB_ID":"HMDB00391"},{"Metabolite":"9,10-DiHOME","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dihydroxy","COMP_ID":"38399","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"179","RI":"5180","MASS":"313.23843","CAS":"263399-34-4","PUBCHEM":"9966640","CHEMSPIDER":"8142232","KEGG":"C14828","HMDB_ID":"HMDB04704"},{"Metabolite":"aconitate [cis or trans]","SUPER_PATHWAY":"Energy","SUB_PATHWAY":"TCA Cycle","COMP_ID":"46173","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001359","RI":"580","MASS":"173.00916","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"adenosine 5''-diphosphoribose (ADP-ribose)","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Nicotinate and Nicotinamide Metabolism","COMP_ID":"558","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"215","RI":"920","MASS":"558.06439","CAS":"68414-18-6","PUBCHEM":"192","CHEMSPIDER":"3674071","KEGG":"C00301","HMDB_ID":"HMDB01178"},{"Metabolite":"adrenate (22:4n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"32980","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001193","RI":"5678","MASS":"331.26425","CAS":"2091-25-0","PUBCHEM":"5497181","CHEMSPIDER":"4445971","KEGG":"C16527","HMDB_ID":"HMDB02226"},{"Metabolite":"alpha-CEHC","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Tocopherol Metabolism","COMP_ID":"48188","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002206","RI":"4045","MASS":"277.14453","CAS":"4072-32-6","PUBCHEM":"9943542","CHEMSPIDER":"8119154","KEGG":"","HMDB_ID":"HMDB01518"},{"Metabolite":"alpha-CEHC glucuronide*","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Tocopherol Metabolism","COMP_ID":"39346","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003101","RI":"2616","MASS":"453.17662","CAS":"477200-36-5","PUBCHEM":"134819285","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"alpha-CEHC glycine*","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Tocopherol Metabolism","COMP_ID":"62281","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005974","RI":"4076","MASS":"334.16599","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"alpha-hydroxyisocaproate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"22132","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000706","RI":"1840","MASS":"131.07136","CAS":"10303-64-7","PUBCHEM":"83697","CHEMSPIDER":"75520","KEGG":"C03264","HMDB_ID":"HMDB00746"},{"Metabolite":"alpha-hydroxyisovalerate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"33937","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001300","RI":"1126","MASS":"117.05571","CAS":"600-37-3","PUBCHEM":"99823","CHEMSPIDER":"90190","KEGG":"","HMDB_ID":"HMDB00407"},{"Metabolite":"alpha-muricholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"34092","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001280","RI":"4765","MASS":"407.28029","CAS":"2393-58-0","PUBCHEM":"3083761","CHEMSPIDER":"2340918","KEGG":"C17647","HMDB_ID":"HMDB00506"},{"Metabolite":"arachidate (20:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1118","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"893","RI":"6240","MASS":"311.29555","CAS":"506-30-9","PUBCHEM":"10467","CHEMSPIDER":"10035","KEGG":"C06425","HMDB_ID":"HMDB02212"},{"Metabolite":"arachidonate (20:4n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"1110","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"229","RI":"5535","MASS":"303.23295","CAS":"506-32-1","PUBCHEM":"444899","CHEMSPIDER":"392692","KEGG":"C00219","HMDB_ID":"HMDB01043"},{"Metabolite":"azelate (C9-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"18362","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"2029","RI":"1276","MASS":"187.09758","CAS":"123-99-9","PUBCHEM":"2266","CHEMSPIDER":"2179","KEGG":"C08261","HMDB_ID":"HMDB00784"},{"Metabolite":"benzoate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"15778","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000008","RI":"1750","MASS":"121.0295","CAS":"65-85-0","PUBCHEM":"243","CHEMSPIDER":"238","KEGG":"C00180","HMDB_ID":"HMDB01870"},{"Metabolite":"beta-hydroxyisovalerate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"12129","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1442","RI":"1027","MASS":"117.05572","CAS":"625-08-1","PUBCHEM":"69362","CHEMSPIDER":"62571","KEGG":"","HMDB_ID":"HMDB00754"},{"Metabolite":"beta-muricholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"31885","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001066","RI":"4794","MASS":"407.28029","CAS":"2393-59-1","PUBCHEM":"5283853","CHEMSPIDER":"2340919","KEGG":"C17726","HMDB_ID":"HMDB00415"},{"Metabolite":"biopterin","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Tetrahydrobiopterin Metabolism","COMP_ID":"12358","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1548","RI":"1398","MASS":"236.07891","CAS":"22150-76-1","PUBCHEM":"445040","CHEMSPIDER":"392795","KEGG":"C06313","HMDB_ID":"HMDB00468"},{"Metabolite":"branched chain 14:0 dicarboxylic acid**","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"63191","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021374","RI":"3849","MASS":"257.17583","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"63615","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021666","RI":"4805","MASS":"169.1234","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"63616","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021667","RI":"4853","MASS":"169.1234","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (3)*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"63617","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021668","RI":"4931","MASS":"169.1234","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"63683","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021709","RI":"5261","MASS":"197.15457","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"butenoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"61785","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100016110","RI":"1380","MASS":"142.05096","CAS":"71428-89-2","PUBCHEM":"6303498","CHEMSPIDER":"4877902","KEGG":"","HMDB_ID":""},{"Metabolite":"butyrate (4:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Short Chain Fatty Acid","COMP_ID":"40605","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1143","RI":"1062","MASS":"87.04515","CAS":"109-92-6","PUBCHEM":"264","CHEMSPIDER":"259","KEGG":"C00246","HMDB_ID":"HMDB00039"},{"Metabolite":"butyrylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (also BCAA Metabolism)","COMP_ID":"31850","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001151","RI":"1470","MASS":"144.06661","CAS":"20208-73-5","PUBCHEM":"88412","CHEMSPIDER":"79766","KEGG":"","HMDB_ID":"HMDB00808"},{"Metabolite":"C-glycosyltryptophan","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"48782","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006379","RI":"1777","MASS":"365.13542","CAS":"180509-18-6","PUBCHEM":"10981970","CHEMSPIDER":"9157171","KEGG":"","HMDB_ID":""},{"Metabolite":"caprate (10:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"1642","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"888","RI":"5090.7","MASS":"171.13905","CAS":"334-48-5","PUBCHEM":"2969","CHEMSPIDER":"2863","KEGG":"C01571","HMDB_ID":"HMDB00511"},{"Metabolite":"caproate (6:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"32489","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"926","RI":"2713.7","MASS":"115.07645","CAS":"142-62-1","PUBCHEM":"8892","CHEMSPIDER":"8552","KEGG":"C01585","HMDB_ID":"HMDB00535"},{"Metabolite":"caprylate (8:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"32492","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"932","RI":"4362","MASS":"143.10775","CAS":"124-07-2","PUBCHEM":"379","CHEMSPIDER":"370","KEGG":"C06423","HMDB_ID":"HMDB00482"},{"Metabolite":"catechol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"35320","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001605","RI":"1906","MASS":"188.98631","CAS":"4918-96-1","PUBCHEM":"3083879","CHEMSPIDER":"2341024","KEGG":"","HMDB_ID":"HMDB59724"},{"Metabolite":"chenodeoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"1563","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1123","RI":"5264","MASS":"391.28538","CAS":"474-24-9;474-25-9","PUBCHEM":"10133","CHEMSPIDER":"","KEGG":"C02528","HMDB_ID":"HMDB00518"},{"Metabolite":"cholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"22842","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"136","RI":"5165","MASS":"407.28029","CAS":"81-25-4","PUBCHEM":"221493","CHEMSPIDER":"","KEGG":"C00695","HMDB_ID":"HMDB00619"},{"Metabolite":"cinnamoylglycine","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"38637","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002253","RI":"3127","MASS":"204.06661","CAS":"16534-24-0","PUBCHEM":"709625","CHEMSPIDER":"618829","KEGG":"","HMDB_ID":"HMDB11621"},{"Metabolite":"cis-4-decenoate (10:1n6)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"62873","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002796","RI":"4890","MASS":"169.1234","CAS":"505-90-8","PUBCHEM":"5312351","CHEMSPIDER":"4471776","KEGG":"","HMDB_ID":""},{"Metabolite":"citrate","SUPER_PATHWAY":"Energy","SUB_PATHWAY":"TCA Cycle","COMP_ID":"1564","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1124","RI":"582","MASS":"191.01973","CAS":"77-92-9","PUBCHEM":"311","CHEMSPIDER":"305","KEGG":"C00158","HMDB_ID":"HMDB00094"},{"Metabolite":"corticosterone","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Corticosteroids","COMP_ID":"5983","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"272","RI":"5040","MASS":"345.20713","CAS":"50-22-6","PUBCHEM":"5753","CHEMSPIDER":"5550","KEGG":"C02140","HMDB_ID":"HMDB01547"},{"Metabolite":"deoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"1114","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"302","RI":"5294","MASS":"391.28538","CAS":"83-44-3","PUBCHEM":"222528","CHEMSPIDER":"389318","KEGG":"C04483","HMDB_ID":"HMDB00626"},{"Metabolite":"dihomo-linoleate (20:2n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"17805","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1231","RI":"5730","MASS":"307.26425","CAS":"2091-39-6","PUBCHEM":"6439848","CHEMSPIDER":"4944228","KEGG":"C16525","HMDB_ID":"HMDB05060"},{"Metabolite":"dihomo-linolenate (20:3n3 or n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"35718","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001739","RI":"5596","MASS":"305.2486","CAS":"17046-59-2","PUBCHEM":"5280581","CHEMSPIDER":"4471954","KEGG":"C03242","HMDB_ID":"HMDB02925"},{"Metabolite":"docosadienoate (22:2n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"32415","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001182","RI":"6034","MASS":"335.29555","CAS":"7370-49-2","PUBCHEM":"5282807","CHEMSPIDER":"4445934","KEGG":"C16533","HMDB_ID":"HMDB61714"},{"Metabolite":"docosadioate (C22-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"39837","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002952","RI":"5291.8","MASS":"369.30103","CAS":"505-56-6","PUBCHEM":"244872","CHEMSPIDER":"214170","KEGG":"C19625","HMDB_ID":""},{"Metabolite":"docosahexaenoate (DHA; 22:6n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"44675","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000665","RI":"5525","MASS":"327.23295","CAS":"6217-54-5","PUBCHEM":"445580","CHEMSPIDER":"393183","KEGG":"C06429","HMDB_ID":"HMDB02183"},{"Metabolite":"docosapentaenoate (n3 DPA; 22:5n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"32504","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001181","RI":"5571","MASS":"329.2486","CAS":"2234-74-4","PUBCHEM":"6441454","CHEMSPIDER":"","KEGG":"C16513","HMDB_ID":"HMDB06528"},{"Metabolite":"docosapentaenoate (n6 DPA; 22:5n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"37478","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001580","RI":"5624.5","MASS":"329.2486","CAS":"25182-74-5","PUBCHEM":"6441454","CHEMSPIDER":"4945614","KEGG":"C16513","HMDB_ID":"HMDB01976"},{"Metabolite":"docosatrienoate (22:3n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"32417","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001195","RI":"5823","MASS":"333.2799","CAS":"59708-86-0","PUBCHEM":"5312556","CHEMSPIDER":"4471981","KEGG":"C16534","HMDB_ID":"HMDB02823"},{"Metabolite":"docosatrienoate (22:3n6)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"57467","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100015762","RI":"5850","MASS":"333.27989","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"dodecadienoate (12:2)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"62276","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020478","RI":"5146","MASS":"195.13905","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"dodecanedioate (C12-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"32388","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001102","RI":"2990","MASS":"229.14453","CAS":"693-23-2","PUBCHEM":"12736","CHEMSPIDER":"12213","KEGG":"C02678","HMDB_ID":"HMDB00623"},{"Metabolite":"eicosanedioate (C20-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"39831","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002951","RI":"5200.9","MASS":"341.26973","CAS":"2424-92-2","PUBCHEM":"75502","CHEMSPIDER":"68030","KEGG":"","HMDB_ID":""},{"Metabolite":"eicosapentaenoate (EPA; 20:5n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"18467","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"2050","RI":"5450","MASS":"301.2173","CAS":"10-2005-9;10417-94-4","PUBCHEM":"446284","CHEMSPIDER":"393682","KEGG":"C06428","HMDB_ID":"HMDB01999"},{"Metabolite":"eicosenedioate (C20:1-DC)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"62923","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021105","RI":"5095","MASS":"339.25407","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"eicosenoate (20:1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"33587","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001335","RI":"5950","MASS":"309.2799","CAS":"","PUBCHEM":"5282768","CHEMSPIDER":"4445895","KEGG":"C16526","HMDB_ID":"HMDB02231"},{"Metabolite":"equol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"40478","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003429","RI":"3630","MASS":"321.04383","CAS":"","PUBCHEM":"","CHEMSPIDER":"23936050","KEGG":"","HMDB_ID":""},{"Metabolite":"erucate (22:1n9)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"1552","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1087","RI":"6355.6","MASS":"337.3112","CAS":"112-86-7","PUBCHEM":"5281116","CHEMSPIDER":"7924","KEGG":"C08316","HMDB_ID":"HMDB02068"},{"Metabolite":"ethyl glucuronide","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"39603","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002849","RI":"793","MASS":"221.06667","CAS":"17685-04-0","PUBCHEM":"152226","CHEMSPIDER":"134174","KEGG":"","HMDB_ID":"HMDB10325"},{"Metabolite":"flavin adenine dinucleotide (FAD)","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Riboflavin Metabolism","COMP_ID":"2134","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"327","RI":"2425","MASS":"784.14985","CAS":"146-14-5;84366-81-4","PUBCHEM":"643975","CHEMSPIDER":"559059","KEGG":"C00016","HMDB_ID":"HMDB01248"},{"Metabolite":"glycerol","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Glycerolipid Metabolism","COMP_ID":"15122","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1254","RI":"758","MASS":"91.04007","CAS":"56-81-5","PUBCHEM":"753","CHEMSPIDER":"733","KEGG":"C00116","HMDB_ID":"HMDB00131"},{"Metabolite":"glycine conjugate of C10H14O2 (1)*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"62146","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020254","RI":"4335","MASS":"222.11356","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"glycine conjugate of C6H10O2 (2)*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"63653","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021680","RI":"2432","MASS":"170.08226","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"glycine conjugate of C6H10O2 (3)*","SUPER_PATHWAY":"Partially Characterized Molecules","SUB_PATHWAY":"Partially Characterized Molecules","COMP_ID":"63654","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021681","RI":"2476","MASS":"170.08226","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"guaiacol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"46111","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004208","RI":"2344","MASS":"203.00196","CAS":"","PUBCHEM":"22473","CHEMSPIDER":"21078","KEGG":"","HMDB_ID":"HMDB60013"},{"Metabolite":"guanosine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, Guanine containing","COMP_ID":"1573","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1099","RI":"1662","MASS":"282.08439","CAS":"118-00-3","PUBCHEM":"6802","CHEMSPIDER":"6544","KEGG":"C00387","HMDB_ID":"HMDB00133"},{"Metabolite":"heneicosapentaenoate (21:5n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"57658","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100015797","RI":"5514","MASS":"315.23295","CAS":"24257-10-1","PUBCHEM":"11998573","CHEMSPIDER":"10171040","KEGG":"","HMDB_ID":""},{"Metabolite":"heptanoate (7:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"1644","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"925","RI":"3670","MASS":"129.0921","CAS":"111-14-8","PUBCHEM":"8094","CHEMSPIDER":"7803","KEGG":"C17714","HMDB_ID":"HMDB00666"},{"Metabolite":"heptanoyl glycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"42629","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004195","RI":"3720","MASS":"186.11356","CAS":"23783-23-5","PUBCHEM":"10932172","CHEMSPIDER":"9107408","KEGG":"","HMDB_ID":""},{"Metabolite":"hexadecadienoate (16:2n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"57652","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100009394","RI":"5398","MASS":"251.20165","CAS":"28290-73-5","PUBCHEM":"","CHEMSPIDER":"13628094","KEGG":"","HMDB_ID":"HMDB00477"},{"Metabolite":"hexadecanedioate (C16-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"35678","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001614","RI":"4615","MASS":"285.20713","CAS":"505-54-4","PUBCHEM":"10459","CHEMSPIDER":"10027","KEGG":"C19615","HMDB_ID":"HMDB00672"},{"Metabolite":"hexadecatrienoate (16:3n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"57651","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100009393","RI":"5330","MASS":"249.186","CAS":"7561-64-0","PUBCHEM":"5312428","CHEMSPIDER":"4471853","KEGG":"","HMDB_ID":""},{"Metabolite":"hexadecenedioate (C16:1-DC)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"61862","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019975","RI":"4380","MASS":"283.19148","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"hexanoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"35436","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001527","RI":"2900","MASS":"172.09791","CAS":"24003-67-6","PUBCHEM":"99463","CHEMSPIDER":"89859","KEGG":"","HMDB_ID":"HMDB00701"},{"Metabolite":"hippurate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"15753","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000014","RI":"2106.9","MASS":"178.05096","CAS":"495-69-2","PUBCHEM":"464","CHEMSPIDER":"451","KEGG":"C01586","HMDB_ID":"HMDB00714"},{"Metabolite":"histidine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Histidine Metabolism","COMP_ID":"59","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"355","RI":"755.9","MASS":"154.0622","CAS":"5934-29-2","PUBCHEM":"6274","CHEMSPIDER":"752","KEGG":"C00135","HMDB_ID":"HMDB00177"},{"Metabolite":"homovanillate sulfate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"38349","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002250","RI":"1047","MASS":"261.00744","CAS":"38339-06-9","PUBCHEM":"29981063","CHEMSPIDER":"21896746","KEGG":"","HMDB_ID":"HMDB11719"},{"Metabolite":"hypoxanthine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, (Hypo)Xanthine/Inosine containing","COMP_ID":"3127","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"171","RI":"1291.2","MASS":"135.03123","CAS":"68-94-0","PUBCHEM":"790","CHEMSPIDER":"768","KEGG":"C00262","HMDB_ID":"HMDB00157"},{"Metabolite":"indole-3-carboxylate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"38116","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002185","RI":"1710","MASS":"160.0404","CAS":"771-50-6","PUBCHEM":"69867","CHEMSPIDER":"","KEGG":"C19837","HMDB_ID":"HMDB03320"},{"Metabolite":"indoleacetylglycine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"54730","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006730","RI":"2610","MASS":"231.07751","CAS":"","PUBCHEM":"446640","CHEMSPIDER":"393944","KEGG":"","HMDB_ID":""},{"Metabolite":"indoleacrylate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"22114","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000800","RI":"2511","MASS":"186.05605","CAS":"1204-06-4","PUBCHEM":"15030923","CHEMSPIDER":"4524636","KEGG":"","HMDB_ID":"HMDB00734"},{"Metabolite":"indoxyl glucuronide","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"52749","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008931","RI":"1940","MASS":"308.07757","CAS":"35804-66-1","PUBCHEM":"2733785","CHEMSPIDER":"2015556","KEGG":"","HMDB_ID":"HMDB59804"},{"Metabolite":"inosine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, (Hypo)Xanthine/Inosine containing","COMP_ID":"1123","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"361","RI":"1602.1","MASS":"267.07349","CAS":"58-63-9","PUBCHEM":"6021","CHEMSPIDER":"21241953","KEGG":"C00294","HMDB_ID":"HMDB00195"},{"Metabolite":"isocaproate (i6:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Branched","COMP_ID":"22273","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000806","RI":"2570","MASS":"115.07645","CAS":"646-07-1","PUBCHEM":"12587","CHEMSPIDER":"12067","KEGG":"","HMDB_ID":"HMDB00689"},{"Metabolite":"isocaproylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"61789","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019816","RI":"2820","MASS":"172.09791","CAS":"","PUBCHEM":"28777652","CHEMSPIDER":"24689758","KEGG":"","HMDB_ID":""},{"Metabolite":"isoleucylglycine","SUPER_PATHWAY":"Peptide","SUB_PATHWAY":"Dipeptide","COMP_ID":"40008","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003169","RI":"1992","MASS":"187.10881","CAS":"868-28-0","PUBCHEM":"342532","CHEMSPIDER":"303621","KEGG":"","HMDB_ID":"HMDB28907"},{"Metabolite":"isovalerate (i5:0)","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"44656","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000708","RI":"1564","MASS":"101.0608","CAS":"503-74-2","PUBCHEM":"10430","CHEMSPIDER":"10001","KEGG":"C08262","HMDB_ID":"HMDB00718"},{"Metabolite":"isovalerylglycine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"35107","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001452","RI":"1950","MASS":"158.08226","CAS":"16284-60-9","PUBCHEM":"546304","CHEMSPIDER":"475516","KEGG":"","HMDB_ID":"HMDB00678"},{"Metabolite":"kynurenate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"1417","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"98","RI":"2224","MASS":"188.03531","CAS":"492-27-3","PUBCHEM":"3845","CHEMSPIDER":"3712","KEGG":"C01717","HMDB_ID":"HMDB00715"},{"Metabolite":"laurate (12:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"1645","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"181","RI":"5300","MASS":"199.17035","CAS":"143-07-7","PUBCHEM":"3893","CHEMSPIDER":"3756","KEGG":"C02679","HMDB_ID":"HMDB00638"},{"Metabolite":"linoleate (18:2n6)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"1105","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"180","RI":"5535","MASS":"279.23295","CAS":"60-33-3","PUBCHEM":"5280450","CHEMSPIDER":"4444105","KEGG":"C01595","HMDB_ID":"HMDB00673"},{"Metabolite":"linolenate [alpha or gamma; (18:3n3 or 6)]","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"34035","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001337","RI":"5450","MASS":"277.2173","CAS":"","PUBCHEM":"5280934","CHEMSPIDER":"4444437","KEGG":"C06426","HMDB_ID":"HMDB03073"},{"Metabolite":"linoleoyl ethanolamide","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"52608","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006726","RI":"6150","MASS":"322.27515","CAS":"68171-52-8","PUBCHEM":"5283446","CHEMSPIDER":"4446566","KEGG":"","HMDB_ID":"HMDB12252"},{"Metabolite":"margarate (17:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1121","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"891","RI":"5731","MASS":"269.2486","CAS":"506-12-7","PUBCHEM":"10465","CHEMSPIDER":"10033","KEGG":"","HMDB_ID":"HMDB02259"},{"Metabolite":"mead acid (20:3n9)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"35174","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001472","RI":"5650","MASS":"305.2486","CAS":"20590-32-3","PUBCHEM":"5312531","CHEMSPIDER":"4471956","KEGG":"","HMDB_ID":"HMDB10378"},{"Metabolite":"methyl glucopyranoside (alpha + beta)","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"46144","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005864","RI":"1070","MASS":"193.0718","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"myristate (14:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1365","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"519","RI":"5440","MASS":"227.20165","CAS":"544-63-8","PUBCHEM":"11005","CHEMSPIDER":"10539","KEGG":"C06424","HMDB_ID":"HMDB00806"},{"Metabolite":"myristoleate (14:1n5)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"32418","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001198","RI":"5346.9","MASS":"225.186","CAS":"544-64-9","PUBCHEM":"5281119","CHEMSPIDER":"4444564","KEGG":"C08322","HMDB_ID":"HMDB02000"},{"Metabolite":"N-(2-furoyl)glycine","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"31536","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001086","RI":"1525","MASS":"168.03023","CAS":"5657-19-2;5657-19-2","PUBCHEM":"21863","CHEMSPIDER":"20549","KEGG":"","HMDB_ID":"HMDB00439"},{"Metabolite":"N-acetyl-2-aminooctanoate*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Amino","COMP_ID":"62059","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020204","RI":"3943","MASS":"200.12921","CAS":"","PUBCHEM":"95555","CHEMSPIDER":"86248","KEGG":"","HMDB_ID":"HMDB59745"},{"Metabolite":"N-acetyl-beta-alanine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"37432","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002102","RI":"773","MASS":"130.05096","CAS":"3025-95-4","PUBCHEM":"76406","CHEMSPIDER":"68881","KEGG":"C01073","HMDB_ID":""},{"Metabolite":"N-acetylcitrulline","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Urea cycle; Arginine and Proline Metabolism","COMP_ID":"48434","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001577","RI":"940","MASS":"216.09898","CAS":"33965-42-3","PUBCHEM":"656979","CHEMSPIDER":"571213","KEGG":"C15532","HMDB_ID":"HMDB00856"},{"Metabolite":"N-acetylisoleucine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"33967","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001276","RI":"2325","MASS":"172.09791","CAS":"3077-46-1","PUBCHEM":"306109","CHEMSPIDER":"2081100","KEGG":"","HMDB_ID":"HMDB61684"},{"Metabolite":"N-acetylleucine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"1587","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1082","RI":"2400","MASS":"172.09791","CAS":"1188-21-2","PUBCHEM":"70912","CHEMSPIDER":"64075","KEGG":"C02710","HMDB_ID":"HMDB11756"},{"Metabolite":"N-acetylmethionine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Methionine, Cysteine, SAM and Taurine Metabolism","COMP_ID":"1589","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1083","RI":"1787","MASS":"190.05434","CAS":"65-82-7","PUBCHEM":"448580","CHEMSPIDER":"395338","KEGG":"C02712","HMDB_ID":"HMDB11745"},{"Metabolite":"N-acetylphenylalanine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Phenylalanine Metabolism","COMP_ID":"33950","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001256","RI":"2597","MASS":"206.08226","CAS":"2018-61-3","PUBCHEM":"74839","CHEMSPIDER":"67404","KEGG":"C03519","HMDB_ID":"HMDB00512"},{"Metabolite":"N-acetylpyrraline","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"48438","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006120","RI":"2545","MASS":"295.12994","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"N-acetyltaurine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Methionine, Cysteine, SAM and Taurine Metabolism","COMP_ID":"48187","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005466","RI":"800","MASS":"166.01795","CAS":"","PUBCHEM":"159864","CHEMSPIDER":"140553","KEGG":"","HMDB_ID":""},{"Metabolite":"N-acetylthreonine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Glycine, Serine and Threonine Metabolism","COMP_ID":"33939","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001274","RI":"821.6","MASS":"160.06153","CAS":"17093-74-2","PUBCHEM":"152204","CHEMSPIDER":"3841173","KEGG":"","HMDB_ID":"HMDB62557"},{"Metabolite":"N-acetyltryptophan","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tryptophan Metabolism","COMP_ID":"33959","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001254","RI":"2630","MASS":"245.09316","CAS":"1218-34-4","PUBCHEM":"700653","CHEMSPIDER":"610602","KEGG":"C03137","HMDB_ID":"HMDB13713"},{"Metabolite":"N-acetyltyrosine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"32390","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001104","RI":"1680","MASS":"222.07718","CAS":"537-55-3","PUBCHEM":"68310","CHEMSPIDER":"61606","KEGG":"","HMDB_ID":"HMDB00866"},{"Metabolite":"N-acetylvaline","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Leucine, Isoleucine and Valine Metabolism","COMP_ID":"1591","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1084","RI":"1704","MASS":"158.08226","CAS":"96-81-1","PUBCHEM":"66789","CHEMSPIDER":"60154","KEGG":"","HMDB_ID":"HMDB11757"},{"Metabolite":"N-delta-acetylornithine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Urea cycle; Arginine and Proline Metabolism","COMP_ID":"43249","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004523","RI":"858","MASS":"173.09316","CAS":"","PUBCHEM":"9920500","CHEMSPIDER":"8096135","KEGG":"","HMDB_ID":""},{"Metabolite":"N-formylmethionine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Methionine, Cysteine, SAM and Taurine Metabolism","COMP_ID":"2829","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"194","RI":"1543.8","MASS":"176.03869","CAS":"4289-98-9","PUBCHEM":"439750","CHEMSPIDER":"388809","KEGG":"C03145","HMDB_ID":"HMDB01015"},{"Metabolite":"N-linoleoyltaurine*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"61826","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005814","RI":"5505","MASS":"386.23705","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"N-octanoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"43502","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003940","RI":"4335.4","MASS":"200.12921","CAS":"14246-53-8","PUBCHEM":"84290","CHEMSPIDER":"76040","KEGG":"","HMDB_ID":"HMDB00832"},{"Metabolite":"N-oleoyltaurine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"39732","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003119","RI":"5610","MASS":"388.2527","CAS":"52514-04-2","PUBCHEM":"6437033","CHEMSPIDER":"4941625","KEGG":"","HMDB_ID":""},{"Metabolite":"N-palmitoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"42092","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003686","RI":"5580","MASS":"312.25441","CAS":"2441-41-0","PUBCHEM":"151008","CHEMSPIDER":"133100","KEGG":"","HMDB_ID":"HMDB13034"},{"Metabolite":"N-palmitoyltaurine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"39835","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003239","RI":"5560","MASS":"362.23705","CAS":"83982-06-3","PUBCHEM":"","CHEMSPIDER":"14435932","KEGG":"","HMDB_ID":""},{"Metabolite":"N-stearoyltaurine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"39730","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003240","RI":"5782","MASS":"390.26835","CAS":"63155-80-6","PUBCHEM":"168274","CHEMSPIDER":"147194","KEGG":"","HMDB_ID":""},{"Metabolite":"N2,N6-diacetyllysine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Lysine Metabolism","COMP_ID":"48455","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006124","RI":"1604","MASS":"229.11938","CAS":"499-86-5","PUBCHEM":"91827","CHEMSPIDER":"82921","KEGG":"","HMDB_ID":""},{"Metabolite":"N6-carbamoylthreonyladenosine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, Adenine containing","COMP_ID":"35157","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001415","RI":"2164","MASS":"411.12698","CAS":"24719-82-2","PUBCHEM":"161466","CHEMSPIDER":"141829","KEGG":"","HMDB_ID":"HMDB41623"},{"Metabolite":"N6-succinyladenosine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, Adenine containing","COMP_ID":"48130","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001664","RI":"940","MASS":"382.10043","CAS":"4542-23-8","PUBCHEM":"165243","CHEMSPIDER":"","KEGG":"","HMDB_ID":"HMDB00912"},{"Metabolite":"nisinate (24:6n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"57810","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100015785","RI":"5657","MASS":"355.26425","CAS":"68378-49-4","PUBCHEM":"11792612","CHEMSPIDER":"9967286","KEGG":"","HMDB_ID":"HMDB02007"},{"Metabolite":"nonadecanedioate (C19-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"62867","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019970","RI":"5130","MASS":"327.25408","CAS":"6250-70-0","PUBCHEM":"","CHEMSPIDER":"11395055","KEGG":"","HMDB_ID":""},{"Metabolite":"nonadecanoate (19:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1356","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"892","RI":"6068","MASS":"297.2799","CAS":"646-30-0","PUBCHEM":"12591","CHEMSPIDER":"12071","KEGG":"C16535","HMDB_ID":"HMDB00772"},{"Metabolite":"o-cresol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"36845","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001806","RI":"2796","MASS":"187.00705","CAS":"","PUBCHEM":"11615528","CHEMSPIDER":"9790277","KEGG":"","HMDB_ID":""},{"Metabolite":"O-sulfo-L-tyrosine","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"45413","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100005384","RI":"990","MASS":"260.02343","CAS":"","PUBCHEM":"514186","CHEMSPIDER":"448617","KEGG":"","HMDB_ID":""},{"Metabolite":"octadecadienedioate (C18:2-DC)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"61860","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019982","RI":"4676","MASS":"309.20714","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"octadecanedioate (C18-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"36754","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001615","RI":"5043","MASS":"313.23843","CAS":"871-70-5","PUBCHEM":"70095","CHEMSPIDER":"63283","KEGG":"","HMDB_ID":"HMDB00782"},{"Metabolite":"octadecenedioate (C18:1-DC)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"61861","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019978","RI":"4875","MASS":"311.22279","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"oleate/vaccenate (18:1)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"52285","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008930","RI":"5655","MASS":"281.2486","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"oleoyl ethanolamide","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"38102","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1137","RI":"6450","MASS":"324.2908","CAS":"11-58-0;111-58-0","PUBCHEM":"5283454","CHEMSPIDER":"4446574","KEGG":"","HMDB_ID":"HMDB02088"},{"Metabolite":"oxalate (ethanedioate)","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Ascorbate and Aldarate Metabolism","COMP_ID":"20694","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000841","RI":"603","MASS":"88.98803","CAS":"144-62-7","PUBCHEM":"971","CHEMSPIDER":"946","KEGG":"C00209","HMDB_ID":"HMDB02329"},{"Metabolite":"p-cresol glucuronide*","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"48841","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100006191","RI":"2420","MASS":"283.08232","CAS":"17680-99-8","PUBCHEM":"154035","CHEMSPIDER":"135751","KEGG":"","HMDB_ID":"HMDB11686"},{"Metabolite":"p-cresol sulfate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"36103","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001315","RI":"2890","MASS":"187.00705","CAS":"3233-57-7","PUBCHEM":"4615423","CHEMSPIDER":"3806480","KEGG":"","HMDB_ID":"HMDB11635"},{"Metabolite":"p-hydroxybenzaldehyde","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"17665","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1276","RI":"2040","MASS":"121.0295","CAS":"123-08-0","PUBCHEM":"126","CHEMSPIDER":"123","KEGG":"C00633","HMDB_ID":"HMDB11718"},{"Metabolite":"palmitate (16:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1336","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"424","RI":"5618","MASS":"255.23295","CAS":"57-10-3","PUBCHEM":"985","CHEMSPIDER":"960","KEGG":"C00249","HMDB_ID":"HMDB00220"},{"Metabolite":"palmitoleate (16:1n7)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Monounsaturated Fatty Acid","COMP_ID":"33447","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"452","RI":"5475","MASS":"253.2173","CAS":"373-49-9","PUBCHEM":"445638","CHEMSPIDER":"393216","KEGG":"C08362","HMDB_ID":"HMDB03229"},{"Metabolite":"palmitoyl ethanolamide","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Endocannabinoid","COMP_ID":"38165","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1489","RI":"6300","MASS":"298.27515","CAS":"544-31-0","PUBCHEM":"4671","CHEMSPIDER":"4509","KEGG":"C16512","HMDB_ID":"HMDB02100"},{"Metabolite":"pelargonate (9:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"12035","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"437","RI":"4798","MASS":"157.1234","CAS":"112-05-0","PUBCHEM":"8158","CHEMSPIDER":"4574394","KEGG":"C01601","HMDB_ID":"HMDB00847"},{"Metabolite":"pentadecanoate (15:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1361","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"980","RI":"5521","MASS":"241.2173","CAS":"1002-84-2;10002-84-2","PUBCHEM":"13849","CHEMSPIDER":"13249","KEGG":"C16537","HMDB_ID":"HMDB00826"},{"Metabolite":"phenol sulfate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"32553","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001510","RI":"2156","MASS":"172.9914","CAS":"937-34-8","PUBCHEM":"74426","CHEMSPIDER":"67018","KEGG":"C02180","HMDB_ID":"HMDB60015"},{"Metabolite":"phenylacetate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Phenylalanine Metabolism","COMP_ID":"57745","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000011","RI":"2150","MASS":"91.05535","CAS":"103-82-2","PUBCHEM":"999","CHEMSPIDER":"10181341","KEGG":"C07086","HMDB_ID":"HMDB00209"},{"Metabolite":"phenylacetyltaurine","SUPER_PATHWAY":"Peptide","SUB_PATHWAY":"Acetylated Peptides","COMP_ID":"63154","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100008932","RI":"2494","MASS":"242.04925","CAS":"33953-90-1","PUBCHEM":"2179693","CHEMSPIDER":"1627903","KEGG":"","HMDB_ID":""},{"Metabolite":"phenylalanylhydroxyproline*","SUPER_PATHWAY":"Peptide","SUB_PATHWAY":"Dipeptide","COMP_ID":"63039","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021238","RI":"2225","MASS":"277.11938","CAS":"","PUBCHEM":"","CHEMSPIDER":"35032073","KEGG":"","HMDB_ID":"HMDB28996,HMDB11176"},{"Metabolite":"phenyllactate (PLA)","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Phenylalanine Metabolism","COMP_ID":"22130","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000774","RI":"2208","MASS":"165.05571","CAS":"828-01-3","PUBCHEM":"3848","CHEMSPIDER":"3715","KEGG":"C05607","HMDB_ID":"HMDB00779"},{"Metabolite":"phenylpropionylglycine","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Benzoate Metabolism","COMP_ID":"35434","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001591","RI":"2945","MASS":"206.08226","CAS":"56613-60-6","PUBCHEM":"152323","CHEMSPIDER":"134261","KEGG":"","HMDB_ID":"HMDB00860"},{"Metabolite":"phenylpyruvate","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Phenylalanine Metabolism","COMP_ID":"566","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"241","RI":"2515","MASS":"163.04007","CAS":"156-06-9","PUBCHEM":"997","CHEMSPIDER":"972","KEGG":"C00166","HMDB_ID":"HMDB00205"},{"Metabolite":"phosphoenolpyruvate (PEP)","SUPER_PATHWAY":"Carbohydrate","SUB_PATHWAY":"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism","COMP_ID":"597","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"463","RI":"587.3","MASS":"166.9751","CAS":"10526-80-4","PUBCHEM":"1005","CHEMSPIDER":"980","KEGG":"C00074","HMDB_ID":"HMDB00263"},{"Metabolite":"phosphoethanolamine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Phospholipid Metabolism","COMP_ID":"1600","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1026","RI":"638","MASS":"140.01182","CAS":"1071-23-4","PUBCHEM":"1015","CHEMSPIDER":"990","KEGG":"C00346","HMDB_ID":"HMDB00224"},{"Metabolite":"propionylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (also BCAA Metabolism)","COMP_ID":"31932","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001150","RI":"960","MASS":"130.05096","CAS":"21709-90-0","PUBCHEM":"98681","CHEMSPIDER":"89122","KEGG":"","HMDB_ID":"HMDB00783"},{"Metabolite":"pseudouridine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"33442","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"821","RI":"1100","MASS":"243.06226","CAS":"1445-07-4","PUBCHEM":"15047","CHEMSPIDER":"21403010","KEGG":"C02067","HMDB_ID":"HMDB00767"},{"Metabolite":"pyridoxate","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Vitamin B6 Metabolism","COMP_ID":"31555","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001121","RI":"2185","MASS":"182.04588","CAS":"82-82-6","PUBCHEM":"6723","CHEMSPIDER":"6467","KEGG":"C00847","HMDB_ID":"HMDB00017"},{"Metabolite":"riboflavin (Vitamin B2)","SUPER_PATHWAY":"Cofactors and Vitamins","SUB_PATHWAY":"Riboflavin Metabolism","COMP_ID":"1827","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"500","RI":"3160","MASS":"255.08873","CAS":"83-88-5","PUBCHEM":"493570","CHEMSPIDER":"431981","KEGG":"C00255","HMDB_ID":"HMDB00244"},{"Metabolite":"S-(3-hydroxypropyl)mercapturic acid (HPMA)","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"44552","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100004568","RI":"1576","MASS":"220.0649","CAS":"23127-40-4","PUBCHEM":"3371179","CHEMSPIDER":"2616726","KEGG":"","HMDB_ID":""},{"Metabolite":"S-adenosylhomocysteine (SAH)","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Methionine, Cysteine, SAM and Taurine Metabolism","COMP_ID":"42382","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"197","RI":"1832.4","MASS":"383.11431","CAS":"979-92-0","PUBCHEM":"439155","CHEMSPIDER":"16788012","KEGG":"C00021","HMDB_ID":"HMDB00939"},{"Metabolite":"S-methylglutathione","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Glutathione Metabolism","COMP_ID":"33944","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001259","RI":"1075","MASS":"320.09218","CAS":"2922-56-7","PUBCHEM":"3605667","CHEMSPIDER":"2841309","KEGG":"C11347","HMDB_ID":""},{"Metabolite":"sebacate (C10-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"32398","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001211","RI":"1788","MASS":"201.11323","CAS":"111-20-6","PUBCHEM":"5192","CHEMSPIDER":"5004","KEGG":"C08277","HMDB_ID":"HMDB00792"},{"Metabolite":"sedoheptulose-7-phosphate","SUPER_PATHWAY":"Carbohydrate","SUB_PATHWAY":"Pentose Phosphate Pathway","COMP_ID":"35649","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001628","RI":"599.6","MASS":"289.033","CAS":"2646-35-7","PUBCHEM":"616","CHEMSPIDER":"596","KEGG":"C05382","HMDB_ID":"HMDB01068"},{"Metabolite":"stearate (18:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Saturated Fatty Acid","COMP_ID":"1358","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"439","RI":"5872","MASS":"283.26425","CAS":"57-11-4","PUBCHEM":"5281","CHEMSPIDER":"5091","KEGG":"C01530","HMDB_ID":"HMDB00827"},{"Metabolite":"stearidonate (18:4n3)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"33969","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001229","RI":"5395","MASS":"275.20165","CAS":"111174-40-4","PUBCHEM":"5312508","CHEMSPIDER":"4471933","KEGG":"C16300","HMDB_ID":"HMDB06547"},{"Metabolite":"suberate (C8-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"15730","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000016","RI":"804.3","MASS":"173.08193","CAS":"505-48-6","PUBCHEM":"10457","CHEMSPIDER":"10025","KEGG":"C08278","HMDB_ID":"HMDB00893"},{"Metabolite":"sulfate*","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Chemical","COMP_ID":"46960","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002528","RI":"616","MASS":"96.9601","CAS":"14808-79-8","PUBCHEM":"1118","CHEMSPIDER":"1086","KEGG":"C00059","HMDB_ID":"HMDB01448"},{"Metabolite":"tartarate","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"15336","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000295","RI":"615.3","MASS":"149.00916","CAS":"87-69-4;6106-24-7","PUBCHEM":"444305","CHEMSPIDER":"852","KEGG":"C00898","HMDB_ID":"HMDB00956"},{"Metabolite":"tartronate (hydroxymalonate)","SUPER_PATHWAY":"Xenobiotics","SUB_PATHWAY":"Food Component/Plant","COMP_ID":"20693","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000840","RI":"610","MASS":"118.99859","CAS":"80-69-3","PUBCHEM":"45","CHEMSPIDER":"44","KEGG":"C02287","HMDB_ID":"HMDB35227"},{"Metabolite":"tauro-beta-muricholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"33983","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001250","RI":"4774","MASS":"514.28439","CAS":"25696-60-0","PUBCHEM":"168408","CHEMSPIDER":"147312","KEGG":"","HMDB_ID":"HMDB00932"},{"Metabolite":"taurochenodeoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"18494","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1629","RI":"5250","MASS":"498.28948","CAS":"6009-98-9","PUBCHEM":"387316","CHEMSPIDER":"343282","KEGG":"C05465","HMDB_ID":"HMDB00951"},{"Metabolite":"taurocholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Primary Bile Acid Metabolism","COMP_ID":"18497","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1648","RI":"5150","MASS":"514.28439","CAS":"145-42-6","PUBCHEM":"6675","CHEMSPIDER":"","KEGG":"C05122","HMDB_ID":"HMDB00036"},{"Metabolite":"taurodeoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"12261","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1668","RI":"5257.4","MASS":"498.28948","CAS":"207737-97-1","PUBCHEM":"2733768","CHEMSPIDER":"2015539","KEGG":"C05463","HMDB_ID":"HMDB00896"},{"Metabolite":"taurohyodeoxycholic acid","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"43588","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100003869","RI":"5073","MASS":"498.28948","CAS":"38411-85-7","PUBCHEM":"119046","CHEMSPIDER":"106373","KEGG":"","HMDB_ID":""},{"Metabolite":"tauroursodeoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"39378","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100002912","RI":"5025","MASS":"498.28948","CAS":"14605-22-2","PUBCHEM":"9848818","CHEMSPIDER":"24539842","KEGG":"","HMDB_ID":"HMDB00874"},{"Metabolite":"tetradecadienedioate (C14:2-DC)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"62918","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100021100","RI":"3148","MASS":"253.14453","CAS":"","PUBCHEM":"","CHEMSPIDER":"","KEGG":"","HMDB_ID":""},{"Metabolite":"tetradecadienoate (14:2)*","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Long Chain Polyunsaturated Fatty Acid (n3 and n6)","COMP_ID":"62850","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100020343","RI":"5292","MASS":"223.17035","CAS":"39039-37-7","PUBCHEM":"5312409","CHEMSPIDER":"4471834","KEGG":"","HMDB_ID":"HMDB00560"},{"Metabolite":"tetradecanedioate (C14-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"35669","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001613","RI":"3985","MASS":"257.17583","CAS":"821-38-5","PUBCHEM":"13185","CHEMSPIDER":"12630","KEGG":"","HMDB_ID":"HMDB00872"},{"Metabolite":"thromboxane B2","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Eicosanoid","COMP_ID":"17807","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1308","RI":"4526","MASS":"369.22826","CAS":"54397-85-2","PUBCHEM":"5283137","CHEMSPIDER":"4446261","KEGG":"C05963","HMDB_ID":"HMDB03252"},{"Metabolite":"thymidine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Thymine containing","COMP_ID":"2183","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"872","RI":"1963.7","MASS":"241.08299","CAS":"50-89-5","PUBCHEM":"5789","CHEMSPIDER":"5585","KEGG":"C00214","HMDB_ID":"HMDB00273"},{"Metabolite":"thymine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Thymine containing","COMP_ID":"604","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"882","RI":"1654","MASS":"125.03565","CAS":"65-71-4","PUBCHEM":"1135","CHEMSPIDER":"1103","KEGG":"C00178","HMDB_ID":"HMDB00262"},{"Metabolite":"thyroxine","SUPER_PATHWAY":"Amino Acid","SUB_PATHWAY":"Tyrosine Metabolism","COMP_ID":"2761","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1094","RI":"4808","MASS":"775.67944","CAS":"51-48-9","PUBCHEM":"5819","CHEMSPIDER":"5614","KEGG":"C01829","HMDB_ID":"HMDB01918"},{"Metabolite":"trans-2-hexenoylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"61798","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100019884","RI":"2707","MASS":"170.08226","CAS":"","PUBCHEM":"","CHEMSPIDER":"25033670","KEGG":"","HMDB_ID":""},{"Metabolite":"undecanedioate (C11-DC)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid, Dicarboxylate","COMP_ID":"42395","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001617","RI":"2440","MASS":"215.12888","CAS":"1852-04-6","PUBCHEM":"15816","CHEMSPIDER":"15037","KEGG":"","HMDB_ID":"HMDB00888"},{"Metabolite":"undecanoate (11:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Medium Chain Fatty Acid","COMP_ID":"12067","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"889","RI":"5219.2","MASS":"185.1547","CAS":"334-48-5","PUBCHEM":"8180","CHEMSPIDER":"7888","KEGG":"C17715","HMDB_ID":"HMDB00947"},{"Metabolite":"urate","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, (Hypo)Xanthine/Inosine containing","COMP_ID":"1604","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1134","RI":"757.1","MASS":"167.02106","CAS":"69-93-2;120K5305","PUBCHEM":"1175","CHEMSPIDER":"","KEGG":"C00366","HMDB_ID":"HMDB00289"},{"Metabolite":"uridine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Pyrimidine Metabolism, Uracil containing","COMP_ID":"606","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"535","RI":"1457.6","MASS":"243.06226","CAS":"58-96-8","PUBCHEM":"6029","CHEMSPIDER":"5807","KEGG":"C00299","HMDB_ID":"HMDB00296"},{"Metabolite":"ursodeoxycholate","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Secondary Bile Acid Metabolism","COMP_ID":"1605","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1135","RI":"5055","MASS":"391.28538","CAS":"128-13-2","PUBCHEM":"31401","CHEMSPIDER":"29131","KEGG":"C07880","HMDB_ID":"HMDB00946"},{"Metabolite":"valerate (5:0)","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Short Chain Fatty Acid","COMP_ID":"33443","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1136","RI":"1718","MASS":"101.0608","CAS":"109-52-4","PUBCHEM":"7991","CHEMSPIDER":"7701","KEGG":"C00803","HMDB_ID":"HMDB00892"},{"Metabolite":"valerylglycine","SUPER_PATHWAY":"Lipid","SUB_PATHWAY":"Fatty Acid Metabolism (Acyl Glycine)","COMP_ID":"36768","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100001451","RI":"2071","MASS":"158.08226","CAS":"24003-66-5","PUBCHEM":"4737557","CHEMSPIDER":"3924818","KEGG":"","HMDB_ID":"HMDB00927"},{"Metabolite":"xanthine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, (Hypo)Xanthine/Inosine containing","COMP_ID":"3147","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"1004","RI":"910","MASS":"151.02615","CAS":"69-89-6","PUBCHEM":"1188","CHEMSPIDER":"1151","KEGG":"C00385","HMDB_ID":"HMDB00292"},{"Metabolite":"xanthosine","SUPER_PATHWAY":"Nucleotide","SUB_PATHWAY":"Purine Metabolism, (Hypo)Xanthine/Inosine containing","COMP_ID":"15136","PLATFORM":"LC/MS Neg","CHEMICAL_ID":"100000299","RI":"1075","MASS":"283.0684","CAS":"146-80-5","PUBCHEM":"64959","CHEMSPIDER":"58484","KEGG":"C01762","HMDB_ID":"HMDB00299"}]
}

}