#METABOLOMICS WORKBENCH jravilap_20180709_140743 DATATRACK_ID:1437 STUDY_ID:ST001000 ANALYSIS_ID:AN001880 PROJECT_ID:PR000677 VERSION 1 CREATED_ON March 4, 2019, 6:40 pm #PROJECT PR:PROJECT_TITLE Gut microbiome structure and metabolic activity in inflammatory bowel disease PR:PROJECT_SUMMARY The inflammatory bowel diseases (IBD), which include Crohn’s disease (CD) and PR:PROJECT_SUMMARY ulcerative colitis (UC), are multifactorial, chronic conditions of the PR:PROJECT_SUMMARY gastrointestinal tract. While IBD has been associated with dramatic changes in PR:PROJECT_SUMMARY the gut microbiota, changes in the gut metabolome -- the molecular interface PR:PROJECT_SUMMARY between host and microbiota -- are less-well understood. To address this gap, we PR:PROJECT_SUMMARY performed untargeted LC-MS metabolomic and shotgun metagenomic profiling of PR:PROJECT_SUMMARY cross-sectional stool samples from discovery (n=155) and validation (n=65) PR:PROJECT_SUMMARY cohorts of CD, UC, and non-IBD control subjects. Metabolomic and metagenomic PR:PROJECT_SUMMARY profiles were broadly correlated with fecal calprotectin levels (a measure of PR:PROJECT_SUMMARY gut inflammation). Across >8,000 measured metabolite features, we identified PR:PROJECT_SUMMARY chemicals and chemical classes that were differentially abundant (DA) in IBD, PR:PROJECT_SUMMARY including enrichments for sphingolipids and bile acids, and depletions for PR:PROJECT_SUMMARY triacylglycerols and tetrapyrroles. While >50% of DA metabolite features were PR:PROJECT_SUMMARY uncharacterized, many could be assigned putative roles through metabolomic PR:PROJECT_SUMMARY “guilt-by-association” (covariation with known metabolites). DA species and PR:PROJECT_SUMMARY functions from the metagenomic profiles reflected adaptation to oxidative stress PR:PROJECT_SUMMARY in the IBD gut, and were individually consistent with previous findings. PR:PROJECT_SUMMARY Integrating these data, however, we identified 122 robust associations between PR:PROJECT_SUMMARY DA species and well-characterized DA metabolites, indicating possible PR:PROJECT_SUMMARY mechanistic relationships that are perturbed in IBD. Finally, we found that PR:PROJECT_SUMMARY metabolome- and metagenome-based classifiers of IBD status were highly accurate PR:PROJECT_SUMMARY and, like the vast majority of individual trends, generalized well to the PR:PROJECT_SUMMARY independent validation cohort. Our findings thus provide an improved PR:PROJECT_SUMMARY understanding of perturbations of the microbiome-metabolome interface in IBD, PR:PROJECT_SUMMARY including identification of many potential diagnostic and therapeutic targets. PR:INSTITUTE Broad Institute of MIT and Harvard PR:DEPARTMENT Metabolomics Platform PR:LAST_NAME Avila-Pacheco PR:FIRST_NAME Julian PR:ADDRESS 415 Main Street, Cambridge MA PR:EMAIL jravilap@broadinstitute.org PR:PHONE 617-714-8264 PR:CONTRIBUTORS Eric A. Franzosa, Alexandra Sirota-Madi, Julian Avila-Pacheco, Nadine Fornelos, PR:CONTRIBUTORS Henry J. Haiser, Stefan Reinker, Tommi Vatanen, A. Brantley Hall, Himel Mallick, PR:CONTRIBUTORS Lauren J. McIver, Jenny S. Sauk, Robin G. Wilson, Betsy W. Stevens, Justin M. PR:CONTRIBUTORS Scott, Kerry Pierce, Amy A. Deik, Kevin Bullock, Floris Imhann, Jeffrey Porter, PR:CONTRIBUTORS Alexandra Zhernakova, Jingyuan Fu,7, Rinse K. Weersma, Cisca Wijmenga, Clary B. PR:CONTRIBUTORS Clish, Hera Vlamakis, Curtis Huttenhower, Ramnik J. Xavier #STUDY ST:STUDY_TITLE Gut microbiome structure and metabolic activity in inflammatory bowel disease ST:STUDY_SUMMARY The inflammatory bowel diseases (IBD), which include Crohn’s disease (CD) and ST:STUDY_SUMMARY ulcerative colitis (UC), are multifactorial, chronic conditions of the ST:STUDY_SUMMARY gastrointestinal tract. While IBD has been associated with dramatic changes in ST:STUDY_SUMMARY the gut microbiota, changes in the gut metabolome -- the molecular interface ST:STUDY_SUMMARY between host and microbiota -- are less-well understood. To address this gap, we ST:STUDY_SUMMARY performed untargeted LC-MS metabolomic and shotgun metagenomic profiling of ST:STUDY_SUMMARY cross-sectional stool samples from discovery (n=155) and validation (n=65) ST:STUDY_SUMMARY cohorts of CD, UC, and non-IBD control subjects. Metabolomic and metagenomic ST:STUDY_SUMMARY profiles were broadly correlated with fecal calprotectin levels (a measure of ST:STUDY_SUMMARY gut inflammation). Across >8,000 measured metabolite features, we identified ST:STUDY_SUMMARY chemicals and chemical classes that were differentially abundant (DA) in IBD, ST:STUDY_SUMMARY including enrichments for sphingolipids and bile acids, and depletions for ST:STUDY_SUMMARY triacylglycerols and tetrapyrroles. While >50% of DA metabolite features were ST:STUDY_SUMMARY uncharacterized, many could be assigned putative roles through metabolomic ST:STUDY_SUMMARY “guilt-by-association” (covariation with known metabolites). DA species and ST:STUDY_SUMMARY functions from the metagenomic profiles reflected adaptation to oxidative stress ST:STUDY_SUMMARY in the IBD gut, and were individually consistent with previous findings. ST:STUDY_SUMMARY Integrating these data, however, we identified 122 robust associations between ST:STUDY_SUMMARY DA species and well-characterized DA metabolites, indicating possible ST:STUDY_SUMMARY mechanistic relationships that are perturbed in IBD. Finally, we found that ST:STUDY_SUMMARY metabolome- and metagenome-based classifiers of IBD status were highly accurate ST:STUDY_SUMMARY and, like the vast majority of individual trends, generalized well to the ST:STUDY_SUMMARY independent validation cohort. Our findings thus provide an improved ST:STUDY_SUMMARY understanding of perturbations of the microbiome-metabolome interface in IBD, ST:STUDY_SUMMARY including identification of many potential diagnostic and therapeutic targets. ST:INSTITUTE Broad Institute of MIT and Harvard ST:DEPARTMENT Metabolomics Platform ST:LAST_NAME Avila-Pacheco ST:FIRST_NAME Julian ST:ADDRESS 415 Main Street ST:EMAIL jravilap@broadinstitute.org ST:PHONE 617-714-8264 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 220 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 7122 Diagnosis:CD Age=38; Fecal Calprotectin=207.4844286; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7147 Diagnosis:CD Age=50; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7150 Diagnosis:CD Age=41; Fecal Calprotectin=218.3345169; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7153 Diagnosis:CD Age=51; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7184 Diagnosis:CD Age=68; Fecal Calprotectin=20.16795055; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7238 Diagnosis:CD Age=67; Fecal Calprotectin=2.586246836; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 7406 Diagnosis:CD Age=59; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7408 Diagnosis:CD Age=52; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7421 Diagnosis:CD Age=58; Fecal Calprotectin=79.33101196; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7445 Diagnosis:CD Age=58; Fecal Calprotectin=31.58757843; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7486 Diagnosis:CD Age=28; Fecal Calprotectin=242.3027889; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7496 Diagnosis:UC Age=24; Fecal Calprotectin=17.8983564; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7506 Diagnosis:UC Age=71; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7547 Diagnosis:CD Age=38; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7658 Diagnosis:CD Age=55; Fecal Calprotectin=99.67269917; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7662 Diagnosis:Control Age=32; Fecal Calprotectin=14.26646106; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7744 Diagnosis:CD Age=49; Fecal Calprotectin=11.53727657; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7759 Diagnosis:CD Age=29; Fecal Calprotectin=40.40057342; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7762 Diagnosis:UC Age=40; Fecal Calprotectin=7.213556298; Antibiotic=NA; Immunosuppresants=No; mesalamine=Yes; steroids=NA SUBJECT_SAMPLE_FACTORS - 7776 Diagnosis:UC Age=29; Fecal Calprotectin=17.99680068; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7791 Diagnosis:CD Age=34; Fecal Calprotectin=177.9509038; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7843 Diagnosis:CD Age=58; Fecal Calprotectin=156.1260396; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7847 Diagnosis:Control Age=23; Fecal Calprotectin=5.255600193; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7852 Diagnosis:UC Age=58; Fecal Calprotectin=68.00804692; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 7855 Diagnosis:Control Age=25; Fecal Calprotectin=86.77507536; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7858 Diagnosis:Control Age=27; Fecal Calprotectin=1.286773261; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7860 Diagnosis:Control Age=23; Fecal Calprotectin=2.237823511; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7861 Diagnosis:Control Age=23; Fecal Calprotectin=4.568271126; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7862 Diagnosis:Control Age=26; Fecal Calprotectin=0.66487987; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7870 Diagnosis:Control Age=26; Fecal Calprotectin=100.7606948; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7874 Diagnosis:Control Age=44; Fecal Calprotectin=1.623623245; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7875 Diagnosis:CD Age=45; Fecal Calprotectin=222.6020783; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7879 Diagnosis:Control Age=30; Fecal Calprotectin=18.58150448; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7897 Diagnosis:UC Age=32; Fecal Calprotectin=53.40255278; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7899 Diagnosis:Control Age=24; Fecal Calprotectin=15.09041659; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7904 Diagnosis:Control Age=24; Fecal Calprotectin=17.08514674; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7906 Diagnosis:Control Age=24; Fecal Calprotectin=2.463272141; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7908 Diagnosis:Control Age=23; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7909 Diagnosis:Control Age=24; Fecal Calprotectin=6.012411533; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7910 Diagnosis:Control Age=24; Fecal Calprotectin=8.443665658; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7911 Diagnosis:Control Age=26; Fecal Calprotectin=39.74572902; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7912 Diagnosis:Control Age=25; Fecal Calprotectin=22.21640374; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7938 Diagnosis:CD Age=64; Fecal Calprotectin=117.600413; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7941 Diagnosis:CD Age=32; Fecal Calprotectin=260.7605383; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7947 Diagnosis:CD Age=58; Fecal Calprotectin=49.10645493; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 7948 Diagnosis:CD Age=61; Fecal Calprotectin=77.86331173; Antibiotic=NA; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7955 Diagnosis:Control Age=43; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 7971 Diagnosis:CD Age=60; Fecal Calprotectin=3.438340599; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 7989 Diagnosis:CD Age=36; Fecal Calprotectin=47.24389197; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8095 Diagnosis:CD Age=60; Fecal Calprotectin=108.7261189; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8096 Diagnosis:UC Age=26; Fecal Calprotectin=277.1280302; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8101 Diagnosis:UC Age=37; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8106 Diagnosis:UC Age=21; Fecal Calprotectin=265.5957403; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8129 Diagnosis:UC Age=22; Fecal Calprotectin=242.4148873; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8226 Diagnosis:CD Age=40; Fecal Calprotectin=260.1442274; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8244 Diagnosis:Control Age=47; Fecal Calprotectin=1.744426082; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8264 Diagnosis:CD Age=42; Fecal Calprotectin=210.6600363; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8275 Diagnosis:UC Age=65; Fecal Calprotectin=209.8254615; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8283 Diagnosis:Control Age=39; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8332 Diagnosis:Control Age=62; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8336 Diagnosis:CD Age=29; Fecal Calprotectin=254.2602042; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8361 Diagnosis:CD Age=47; Fecal Calprotectin=35.34317502; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8374 Diagnosis:CD Age=30; Fecal Calprotectin=230.5809067; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8377 Diagnosis:CD Age=24; Fecal Calprotectin=217.3391678; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8406 Diagnosis:CD Age=24; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8441 Diagnosis:UC Age=25; Fecal Calprotectin=7.645437604; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8444 Diagnosis:UC Age=69; Fecal Calprotectin=31.94173875; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8447 Diagnosis:UC Age=66; Fecal Calprotectin=164.5440314; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8452 Diagnosis:CD Age=26; Fecal Calprotectin=211.3303593; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8458 Diagnosis:UC Age=32; Fecal Calprotectin=10.79060455; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8462 Diagnosis:CD Age=41; Fecal Calprotectin=144.6766125; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8464 Diagnosis:UC Age=28; Fecal Calprotectin=166.3894199; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8466 Diagnosis:CD Age=25; Fecal Calprotectin=8.5889148; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8467 Diagnosis:CD Age=27; Fecal Calprotectin=3.964913895; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8475 Diagnosis:CD Age=66; Fecal Calprotectin=239.1315988; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8480 Diagnosis:UC Age=35; Fecal Calprotectin=235.1431746; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8483 Diagnosis:CD Age=36; Fecal Calprotectin=206.1258351; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8485 Diagnosis:CD Age=51; Fecal Calprotectin=226.3352753; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8496 Diagnosis:CD Age=54; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8502 Diagnosis:UC Age=20; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8503 Diagnosis:UC Age=64; Fecal Calprotectin=12.4149981; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8511 Diagnosis:UC Age=27; Fecal Calprotectin=247.2258883; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8513 Diagnosis:UC Age=72; Fecal Calprotectin=32.01128065; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8515 Diagnosis:UC Age=64; Fecal Calprotectin=153.3174603; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8523 Diagnosis:CD Age=46; Fecal Calprotectin=230.6877896; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8534 Diagnosis:CD Age=57; Fecal Calprotectin=61.8516722; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8537 Diagnosis:CD Age=42; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8550 Diagnosis:CD Age=30; Fecal Calprotectin=241.2056877; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8564 Diagnosis:CD Age=31; Fecal Calprotectin=20.65278471; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8565 Diagnosis:CD Age=55; Fecal Calprotectin=250.1612389; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8573 Diagnosis:CD Age=31; Fecal Calprotectin=34.07553177; Antibiotic=NA; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8577 Diagnosis:CD Age=61; Fecal Calprotectin=213.1055049; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8589 Diagnosis:Control Age=58; Fecal Calprotectin=150.8025745; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8591 Diagnosis:CD Age=35; Fecal Calprotectin=237.6202683; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8592 Diagnosis:CD Age=61; Fecal Calprotectin=15.91906369; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8605 Diagnosis:UC Age=27; Fecal Calprotectin=231.3472333; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8624 Diagnosis:CD Age=29; Fecal Calprotectin=200.326318; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8628 Diagnosis:UC Age=71; Fecal Calprotectin=193.8259213; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8629 Diagnosis:CD Age=77; Fecal Calprotectin=1.534476839; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8667 Diagnosis:UC Age=74; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8675 Diagnosis:CD Age=30; Fecal Calprotectin=23.67796344; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8683 Diagnosis:Control Age=82; Fecal Calprotectin=205.3519216; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8692 Diagnosis:UC Age=68; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8696 Diagnosis:UC Age=30; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8728 Diagnosis:UC Age=31; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8734 Diagnosis:UC Age=29; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8735 Diagnosis:UC Age=28; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8746 Diagnosis:CD Age=21; Fecal Calprotectin=NA; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8749 Diagnosis:CD Age=25; Fecal Calprotectin=NA; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8753 Diagnosis:CD Age=30; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8754 Diagnosis:Control Age=30; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8758 Diagnosis:CD Age=51; Fecal Calprotectin=NA; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8764 Diagnosis:Control Age=30; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8765 Diagnosis:Control Age=31; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8774 Diagnosis:Control Age=30; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8776 Diagnosis:Control Age=32; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8778 Diagnosis:UC Age=37; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8783 Diagnosis:CD Age=28; Fecal Calprotectin=NA; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8784 Diagnosis:Control Age=61; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8785 Diagnosis:UC Age=36; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8788 Diagnosis:Control Age=33; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8789 Diagnosis:Control Age=32; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8794 Diagnosis:CD Age=24; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - 8795 Diagnosis:UC Age=31; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8800 Diagnosis:CD Age=29; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8802 Diagnosis:CD Age=73; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=NA; steroids=No SUBJECT_SAMPLE_FACTORS - 8803 Diagnosis:UC Age=74; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8805 Diagnosis:UC Age=23; Fecal Calprotectin=240.0934009; Antibiotic=Yes; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8806 Diagnosis:CD Age=31; Fecal Calprotectin=NA; Antibiotic=Yes; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8807 Diagnosis:CD Age=43; Fecal Calprotectin=209.8115204; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8809 Diagnosis:UC Age=63; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8815 Diagnosis:UC Age=38; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8841 Diagnosis:CD Age=26; Fecal Calprotectin=22.06347476; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8843 Diagnosis:CD Age=28; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8844 Diagnosis:UC Age=27; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8846 Diagnosis:UC Age=55; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8847 Diagnosis:CD Age=22; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8849 Diagnosis:UC Age=33; Fecal Calprotectin=144.814361; Antibiotic=Yes; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8878 Diagnosis:CD Age=24; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8882 Diagnosis:UC Age=62; Fecal Calprotectin=223.9788365; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8892 Diagnosis:CD Age=26; Fecal Calprotectin=56.42716852; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8894 Diagnosis:UC Age=75; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 8898 Diagnosis:UC Age=29; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8924 Diagnosis:UC Age=31; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8932 Diagnosis:UC Age=72; Fecal Calprotectin=256.6085318; Antibiotic=Yes; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 8982 Diagnosis:UC Age=76; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 8998 Diagnosis:UC Age=62; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 9010 Diagnosis:UC Age=41; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 9018 Diagnosis:UC Age=30; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - 9030 Diagnosis:UC Age=59; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 9033 Diagnosis:UC Age=71; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 9074 Diagnosis:UC Age=35; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 9079 Diagnosis:UC Age=68; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - 9126 Diagnosis:Control Age=67; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - 9148 Diagnosis:Control Age=22; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - LLDeep_0001 Diagnosis:Control Age=40; Fecal Calprotectin=10; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0003 Diagnosis:Control Age=41; Fecal Calprotectin=46; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0010 Diagnosis:Control Age=26; Fecal Calprotectin=10; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0011 Diagnosis:Control Age=33; Fecal Calprotectin=91; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0012 Diagnosis:Control Age=32; Fecal Calprotectin=17.8; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0015 Diagnosis:Control Age=35; Fecal Calprotectin=97.5; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0018 Diagnosis:Control Age=28; Fecal Calprotectin=71.2; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0021 Diagnosis:Control Age=35; Fecal Calprotectin=21.5; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0022 Diagnosis:Control Age=35; Fecal Calprotectin=360; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0024 Diagnosis:Control Age=53; Fecal Calprotectin=125.2; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0026 Diagnosis:Control Age=53; Fecal Calprotectin=10; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0027 Diagnosis:Control Age=51; Fecal Calprotectin=20.9; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0028 Diagnosis:Control Age=50; Fecal Calprotectin=107; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0029 Diagnosis:Control Age=49; Fecal Calprotectin=28.9; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0030 Diagnosis:Control Age=48; Fecal Calprotectin=10; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0033 Diagnosis:Control Age=36; Fecal Calprotectin=14.3; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0034 Diagnosis:Control Age=32; Fecal Calprotectin=36.5; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0037 Diagnosis:Control Age=46; Fecal Calprotectin=16.3; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0039 Diagnosis:Control Age=40; Fecal Calprotectin=56.4; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0043 Diagnosis:Control Age=32; Fecal Calprotectin=46.6; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0047 Diagnosis:Control Age=52; Fecal Calprotectin=13.3; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - LLDeep_0052 Diagnosis:Control Age=51; Fecal Calprotectin=10; Antibiotic=No; Immunosuppresants=NA; mesalamine=NA; steroids=NA SUBJECT_SAMPLE_FACTORS - UMCGIBD00072 Diagnosis:CD Age=44; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00122 Diagnosis:UC Age=64; Fecal Calprotectin=64; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00030 Diagnosis:CD Age=61; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00167 Diagnosis:UC Age=63; Fecal Calprotectin=280; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00208 Diagnosis:UC Age=61; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00032 Diagnosis:CD Age=30; Fecal Calprotectin=46; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00529 Diagnosis:UC Age=64; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00371 Diagnosis:UC Age=28; Fecal Calprotectin=41; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00145 Diagnosis:CD Age=43; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00613 Diagnosis:UC Age=29; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00004 Diagnosis:UC Age=28; Fecal Calprotectin=2170; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00053 Diagnosis:UC Age=30; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00269 Diagnosis:UC Age=70; Fecal Calprotectin=510; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00250 Diagnosis:UC Age=80; Fecal Calprotectin=2440; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00327 Diagnosis:UC Age=75; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00249 Diagnosis:UC Age=28; Fecal Calprotectin=130; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00461 Diagnosis:UC Age=67; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00266 Diagnosis:UC Age=23; Fecal Calprotectin=435; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00347 Diagnosis:UC Age=28; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00645 Diagnosis:UC Age=19; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00361 Diagnosis:UC Age=67; Fecal Calprotectin=57; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00485 Diagnosis:CD Age=36; Fecal Calprotectin=175; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00041 Diagnosis:CD Age=59; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=Yes; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00126 Diagnosis:CD Age=52; Fecal Calprotectin=86; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00082 Diagnosis:CD Age=48; Fecal Calprotectin=175; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00442 Diagnosis:CD Age=50; Fecal Calprotectin=340; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00412 Diagnosis:UC Age=28; Fecal Calprotectin=225; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00539 Diagnosis:UC Age=77; Fecal Calprotectin=415; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00077 Diagnosis:CD Age=55; Fecal Calprotectin=160; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00141 Diagnosis:CD Age=45; Fecal Calprotectin=305; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00389 Diagnosis:UC Age=67; Fecal Calprotectin=220; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00112 Diagnosis:CD Age=38; Fecal Calprotectin=625; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00508 Diagnosis:CD Age=21; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=Yes SUBJECT_SAMPLE_FACTORS - UMCGIBD00588 Diagnosis:UC Age=68; Fecal Calprotectin=440; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00106 Diagnosis:CD Age=42; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00393 Diagnosis:UC Age=65; Fecal Calprotectin=130; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00458 Diagnosis:CD Age=44; Fecal Calprotectin=165; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00254 Diagnosis:CD Age=71; Fecal Calprotectin=195; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00593 Diagnosis:UC Age=21; Fecal Calprotectin=40; Antibiotic=No; Immunosuppresants=No; mesalamine=Yes; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00233 Diagnosis:CD Age=32; Fecal Calprotectin=45; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00238 Diagnosis:CD Age=38; Fecal Calprotectin=305; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00027 Diagnosis:CD Age=51; Fecal Calprotectin=44; Antibiotic=No; Immunosuppresants=Yes; mesalamine=No; steroids=No SUBJECT_SAMPLE_FACTORS - UMCGIBD00064 Diagnosis:CD Age=43; Fecal Calprotectin=NA; Antibiotic=No; Immunosuppresants=No; mesalamine=No; steroids=Yes #COLLECTION CO:COLLECTION_SUMMARY PRISM subject stool samples were collected at the MGH gastroenterology clinic CO:COLLECTION_SUMMARY and stored at -80°C prior to DNA extraction. For the Netherlands validation CO:COLLECTION_SUMMARY cohort subjects enrolled collected stool at home and then froze it within 15 min CO:COLLECTION_SUMMARY in a conventional freezer. A research nurse visited all participants at home to CO:COLLECTION_SUMMARY collect home-frozen stool samples, which were then transported and stored at CO:COLLECTION_SUMMARY -80°C. The stool samples were kept frozen at -80°C prior to DNA extraction or CO:COLLECTION_SUMMARY metabolomic profiling. CO:SAMPLE_TYPE Stool CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool samples (weight range 50-5­167.8 mg) were homogenized in 4 µL of water SP:SAMPLEPREP_SUMMARY per milligram stool sample weight using a bead mill (TissueLyser II; Qiagen) SP:SAMPLEPREP_SUMMARY and the aqueous homogenates were aliquoted for metabolite profiling analyses. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters 150 x 2 mm ACQUITY T3 column #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Detailed acquisition and data processing methods available in Fransoza et al. MS:MS_COMMENTS (2019) DOI 10.1038/s41564-018-0306-4 MS:MS_RESULTS_FILE ST001000_AN001880_Results.txt UNITS:abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance MS_METABOLITE_DATA_START Samples 7122 7147 7150 7153 7184 7238 7406 7408 7421 7445 7486 7496 7506 7547 7658 7662 7744 7759 7762 7776 7791 7843 7847 7852 7855 7858 7860 7861 7862 7870 7874 7875 7879 7897 7899 7904 7906 7908 7909 7910 7911 7912 7938 7941 7947 7948 7955 7971 7989 8095 8096 8101 8106 8129 8226 8244 8264 8275 8283 8332 8336 8361 8374 8377 8406 8441 8444 8447 8452 8458 8462 8464 8466 8467 8475 8480 8483 8485 8496 8502 8503 8511 8513 8515 8523 8534 8537 8550 8564 8565 8573 8577 8589 8591 8592 8605 8624 8628 8629 8667 8675 8683 8692 8696 8728 8734 8735 8746 8749 8753 8754 8758 8764 8765 8774 8776 8778 8783 8784 8785 8788 8789 8794 8795 8800 8802 8803 8805 8806 8807 8809 8815 8841 8843 8844 8846 8847 8849 8878 8882 8892 8894 8898 8924 8932 8982 8998 9010 9018 9030 9033 9074 9079 9126 9148 LLDeep_0001 LLDeep_0003 LLDeep_0010 LLDeep_0011 LLDeep_0012 LLDeep_0015 LLDeep_0018 LLDeep_0021 LLDeep_0022 LLDeep_0024 LLDeep_0026 LLDeep_0027 LLDeep_0028 LLDeep_0029 LLDeep_0030 LLDeep_0033 LLDeep_0034 LLDeep_0037 LLDeep_0039 LLDeep_0043 LLDeep_0047 LLDeep_0052 UMCGIBD00072 UMCGIBD00122 UMCGIBD00030 UMCGIBD00167 UMCGIBD00208 UMCGIBD00032 UMCGIBD00529 UMCGIBD00371 UMCGIBD00145 UMCGIBD00613 UMCGIBD00004 UMCGIBD00053 UMCGIBD00269 UMCGIBD00250 UMCGIBD00327 UMCGIBD00249 UMCGIBD00461 UMCGIBD00266 UMCGIBD00347 UMCGIBD00645 UMCGIBD00361 UMCGIBD00485 UMCGIBD00041 UMCGIBD00126 UMCGIBD00082 UMCGIBD00442 UMCGIBD00412 UMCGIBD00539 UMCGIBD00077 UMCGIBD00141 UMCGIBD00389 UMCGIBD00112 UMCGIBD00508 UMCGIBD00588 UMCGIBD00106 UMCGIBD00393 UMCGIBD00458 UMCGIBD00254 UMCGIBD00593 UMCGIBD00233 UMCGIBD00238 UMCGIBD00027 UMCGIBD00064 Factors Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:Control Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:Control Diagnosis:UC Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:CD Diagnosis:Control Diagnosis:UC Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:Control Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:Control Diagnosis:CD Diagnosis:UC Diagnosis:Control Diagnosis:Control Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:Control Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:Control Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:Control Diagnosis:CD Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:UC Diagnosis:CD Diagnosis:Control Diagnosis:UC Diagnosis:Control Diagnosis:Control Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:Control Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:UC Diagnosis:CD Diagnosis:CD Diagnosis:CD Diagnosis:CD 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 63.0097 62.714 308.907 28.3744 50.5728 8.41296 0 66.047 24.8839 19.0402 27.2566 197.964 42.9366 26.284 124.372 56.5733 75.015 55.2298 29.5339 0 116.467 25.9269 207.604 38.1745 103.389 165.607 218.936 153.929 149.403 0 102.904 0 277.747 92.272 156.231 140.251 93.0417 97.8738 129.836 85.6131 40.8567 155.935 13.9859 17.024 21.5924 13.3245 90.3147 58.1956 0 20.0763 0 99.8396 0 19.0002 0 91.9574 0 47.858 78.3617 175.966 32.7725 31.8716 13.4262 9.80975 73.9552 73.3236 170.208 106.498 64.244 97.6011 19.2308 89.9991 51.7742 97.0359 114.013 0 14.1885 12.9684 19.0166 0 0 27.4695 0 0 0 0 22.1016 19.0649 52.27 0 45.3563 138.82 67.812 55.4971 20.8088 0 0 191.841 42.2241 240.424 40.4561 0 30.1931 60.6054 269.786 130.284 24.7556 0 80.3332 21.8356 58.4474 30.7882 105.744 115.717 65.8969 0 0 39.8839 104.755 38.973 37.2878 94.6129 51.3168 123.696 38.7091 0 78.1571 0 0 0 0 35.137 0 0 0 20.657 0 0 31.4336 0 83.284 216.099 23.4179 0 0 154.974 60.1987 254.336 32.4754 59.8809 35.4172 141.294 128.247 75.1501 0 0 210.851 48.5632 95.5001 54.9686 111.19 154.474 0 180.242 51.6111 0 62.5672 361.527 0 29.5933 13.563 148.777 112.816 47.1828 0 10.5158 75.7383 86.9142 30.038 9.7653 252.817 28.6466 25.8502 298.871 39.9513 0 42.7873 115.452 24.7889 194.963 0 58.8531 29.8179 0 62.8283 67.2941 38.3166 83.3242 31.297 0 0 15.1662 103.057 191.588 36.572 21.6215 34.5765 98.1557 17.6314 33.4605 56.9787 9.72163 17.9061 15.7519 0 120.042 25.3383 14.1214 20.7304 0 12.13-diHOME 507.955 162.325 123.417 1027.72 566.753 147.648 4120.85 41.0762 931.189 273.897 2743.15 1342.91 485.21 702.694 904.689 456.799 45.3954 433.5 886.264 655.769 286.362 875.593 1509.47 1152.7 260.575 1491.93 1633.49 221.023 765.166 3161.24 356.969 2091.95 96.0652 2566.18 424.183 135.842 515.256 964.594 127.484 1221.92 919.591 193.994 255.187 392.573 133.254 1008.92 1009.33 1060.17 226.278 544.664 1454.97 845.412 645.43 453.588 358.898 659.263 1301.42 697.1 80.7371 354.434 243.628 2000.35 3459.37 369.122 587.345 294.049 595.671 84.0576 891.985 475.908 1387.24 2180.62 1253.84 1882.82 0 0 1283.45 773.342 1157.82 987.057 182.466 1763.54 320.044 1648.53 244.253 802.304 447.28 423.986 577.656 1555.51 744.081 0 1948.08 2618.35 910.864 286.637 578.391 172.091 167.172 220.054 438.239 1970.06 343.175 1793.45 271.505 151.524 6608.61 742.494 1978.23 1124.6 222.398 155.616 294.695 93.964 360.096 774.065 104.348 303.749 384.707 252.974 589.111 251.194 549.655 181.892 1492.69 207.905 99.6676 654.458 474.014 230.843 107.609 448.107 1265.76 775.657 2797.22 760.887 44.7084 1532.47 481.795 892.487 3024.1 146.296 369.406 69.7476 205.056 69.7883 3702.84 301.148 260.098 1570.53 73.5577 654.015 252.628 91.1345 319.086 380.829 1271.31 301.383 192.299 377.346 1124.2 48.8851 145.798 130.52 255.379 1606.76 740.315 326.2 426.364 1389.62 142.271 400.599 242.191 2510.85 525.337 172.471 269.907 1779.4 224.608 170.915 317.881 144.84 285.949 133.031 616.967 210.579 158.892 272.339 648.288 432.95 70.2397 309.759 137.601 480.001 621.586 85.8585 2551.26 482.585 82.4844 45.0663 760.512 1869.6 275.966 64.816 566.07 558.276 701.292 594.786 249.298 147.704 90.2423 306.986 1032.85 263.892 276.599 774.146 1188.53 2601.85 389.19 753.2 13-docosenoate 311.94 0 31.5585 48.5136 49.7607 43.6943 40.7194 15.2236 0 24.463 0 84.0313 24.9542 18.1762 44.4828 0 15.563 51.2329 0 0 45.5515 28.1787 0 16.3222 35.9519 0 0 0 15.8333 0 0 0 634.523 29.5254 14.5582 0 0 35.2866 0 0 0 20.708 0 29.2893 38.856 26.7408 49.5604 0 0 288.139 0 0 0 0 0 38.2359 0 50.8614 12.8715 19.6776 0 0 0 9.41466 55.7733 10.3777 0 0 0 118.622 48.207 0 0 205.458 10.7156 0 0 9.19694 0 530.563 0 13.7433 0 0 0 27.753 0 0 0 0 0 0 0 195.133 0 0 0 19.0971 0 0 12.061 11.7885 105.152 0 20.7191 0 103.168 48.904 83.6927 15.4742 30.7788 16.9574 123.264 14.6281 16.6442 51.5509 32.3757 0 43.2814 8.04577 17.8822 15.1712 38.9087 11066.1 0 51.0551 148.528 0 0 0 0 0 0 16.9685 17.5812 103.925 26.9716 0 15.8543 0 10.5345 35.3356 15.3167 31.3658 0 19.1125 0 21.8726 89.1291 15.7314 24.9396 0 0 45.2909 0 0 0 19.7337 31.1284 20.2391 0 21.0683 79.2296 65.5017 30.6409 70.56 58.5625 39.0776 160.927 0 15.4294 0 138.314 166.842 0 67.9938 0 69.7612 0 162.377 61.4151 23.0232 0 0 0 0 0 22.5731 77.2682 21.1514 0 74.3747 0 0 13.9126 130.005 10.2023 35.7316 7.73406 6.47951 0 11.5089 0 9.0564 20.9658 51.7434 0 24.416 9.2631 0 0 5.80801 0 163.918 308.373 22.7921 21.6407 0 1066.01 8.01575 2-hydroxyhexadecanoate 22302.4 14313.8 32732.9 18518.8 8320.5 282.857 729.921 25285.3 3150.6 678.141 224.689 13783.4 18990.9 24444.8 3936.23 5346.37 6497.18 7674.86 128.76 3034.15 19856.9 249.868 1241.93 9455.5 19726.6 12465.5 6103.72 8614.88 6746.51 2701.04 6832.54 657.348 1505.03 378.919 12591.4 3731.01 4250.49 1338.74 8327.96 3597.02 6563.78 5224.51 397.925 4273.28 22861 1414.36 9389.77 531.553 4021.83 833.859 457.574 30092 273.779 369.217 361.953 22864.4 326.671 1521.4 31401.4 39500.9 535.002 987.478 3682.99 2769.71 596.404 3733.99 3381.62 5275.52 1442.5 20553.3 1925.65 445.559 19977.2 1955.75 495.361 1751.64 1575.88 570.634 10184.4 625.421 4648.12 7238.89 6688.3 2630.04 5821.5 798.668 512.952 706.007 440.603 1310.48 1457.51 10384.2 2072.22 437.738 3237.66 758.139 8640.15 9350.16 1699.32 697.865 176.712 320.294 14095.6 1330.33 9549.98 48744.8 372.364 9385.47 2340.15 2975.95 29947.7 767.244 20222.3 9636.35 11542 13635.9 23320.2 2496.95 37256.8 12074.2 23385.9 18370.9 1160 11425.5 1859.97 22210 20449.6 299.448 1325.13 665.724 1464.31 859.698 448.255 4515.4 1272.73 948.15 2522.92 1534.59 1165.84 668.741 446.767 33486.9 1283.19 7921.14 13500.1 12445.2 458.224 18516.1 613.44 1605.47 15416.1 26604.8 20591.1 16082.4 570.361 2869.91 20639.8 8461.58 16378.9 7512.67 6609.13 4801.26 3665.66 6655.1 3480.06 8588.06 11653.8 18029 3090.58 3701.85 963.146 6543.62 3528.56 357.542 10306.4 1118.51 3836.76 259.817 6023.93 345.215 5462.28 2251.94 527.261 8449.06 334.61 704.053 2541.95 377.033 154.72 3805.41 289.501 4841.47 3219.52 469.677 9832.12 2765.62 263.573 15816.6 4170.23 481.001 456.874 1306.81 4201.1 8334.62 1896.24 3361.81 2574.58 4811.67 3175.01 4766.14 5572.84 532.496 1000.7 4125.83 179.099 14082.3 3932.04 1319.01 420.037 387.185 2-hydroxymyristic acid 505.271 209.747 511.882 269.578 142.497 19.4416 58.6616 363.353 55.2289 18.7469 15.9691 307.516 231.979 903.345 101.128 267.835 248.713 87.3344 18.8323 66.0991 432.737 23.8313 74.0903 164.155 413.929 327.812 167.974 458.972 180.887 73.2321 342.117 25.2412 205.419 31.4437 366.783 228.566 111.032 48.5215 320.354 116.046 126.79 122.523 29.5309 99.8717 478.778 53.4317 325.766 68.0603 80.9447 19.1955 25.2551 583.212 20.3814 23.4643 31.8854 367.591 17.3051 56.1184 910.335 2191.84 34.9428 27.5613 134.457 123.05 24.1257 170.716 167.374 183.922 77.8982 440.72 65.5099 28.7881 362.994 71.443 29.5602 154.2 45.7452 27.4062 216.595 23.7362 329.601 235.647 564.943 70.7657 99.7202 43.5643 31.7686 26.3251 17.5771 41.1419 50.9475 290.554 79.9291 34.0382 104.493 26.1502 231.357 142.861 95.5999 38.8269 16.6592 35.6521 336.778 59.5945 294.539 541.58 32.3687 635.506 59.1199 47.5009 387.212 43.7053 524.246 524.652 176.546 262.716 536.324 58.8622 724.121 209.239 330.482 293.68 58.8396 99.1293 34.9348 222.624 284.869 25.1884 32.882 25.7009 51.9883 35.3837 29.8509 98.3095 30.2213 23.9932 50.144 42.4662 44.0687 42.245 22.3087 626.534 27.0287 254.964 103.644 390.131 48.1387 360.116 33.8439 44.1897 207.646 297.726 245.344 305.73 46.8403 157.583 306.604 215.07 379.671 151.398 181.393 159.203 135.8 214.003 172.027 312.181 247.918 320.452 88.195 105.672 68.6567 141.125 149.617 27.1015 249.104 60.2258 128.955 23.4932 239.002 14.9445 111.944 145.813 21.4062 162.393 30.1975 26.0613 99.8003 39.4039 17.7264 209.977 30.056 181.212 107.679 46.6956 292.554 84.7464 17.4613 1261.85 98.3047 16.2304 21.6164 52.0449 160.088 150.267 57.7775 117.809 213.655 165.086 127.355 196.831 224.656 25.2019 78.1543 160.639 19.1749 288.235 174.358 53.638 23.0944 17.7816 4-hydroxystyrene 603.603 345.589 32.4742 185.238 801.631 0 0 532.358 1767.87 0 1176.73 0 0 25.9046 2211.46 48.9818 306.247 1511 1421.58 38.6447 349.841 52.2929 151.741 538.659 18.2849 317.372 1908.85 16.4705 27.9442 68.5789 32.0888 19.8462 0 746.444 42.8755 1069.47 1391.55 905.257 26.5629 18.2664 1315.48 37.1544 0 409.575 0 236.535 442.006 0 0 0 301.301 2473.66 0 635.344 0 0 0 308.846 0 0 0 255.724 1618.1 0 1487.45 0 0 0 0 500.174 3064.37 918.432 286.16 2062.41 1984.06 264.033 455.865 442.127 342.015 0 0 1062.68 0 613.01 195.832 0 507.067 18.1951 859.188 0 1151.3 0 33.1672 4.07533 1413.23 28.2307 957.736 37.489 0 1347.19 351.853 141.79 0 352.274 0 130.351 148.523 0 0 228.188 26.5657 0 0 14.5081 9.9657 53.2049 0 107.729 570.263 10.6491 0 24.6307 775.76 435.017 563.419 0 166.96 0 0 0 0 0 27.7454 78.2411 0 182.225 0 0 550.165 1215.84 209.86 0 408.091 178.357 0 0 474.87 21.8715 22.8585 2049.72 0 0 2860.94 156.995 36.8432 0 612.952 147.021 0 25.1811 1206 0 0 43.093 26.8028 0 163.177 58.6743 0 6796.84 11.5015 563.129 844.481 947.748 1687.8 24.9798 0 489.897 33.1708 257.727 374.139 56.6832 1054.88 737.27 1550.25 57.2083 0 525.251 653.156 0 27.9476 1156.66 1433.25 0 16.7607 24.6505 0 1140.85 0 294.755 470.022 2178.22 0 0 3722.72 587.102 0 62.2269 7.90518 0 13.5744 398.82 0 25.4442 0 0 0 941.569 8.39774 1469.01 7-ketodeoxycholate 104.679 58.5466 204.919 22.8219 25.3694 0 0 0 47.1619 0 48.3654 203.213 85.7964 45.5304 106.411 207.72 76.1834 78.5838 0 0 109.671 0 134.437 78.7521 169.589 65.6606 168.973 87.8139 96.6818 153.948 194.618 0 130.619 115.496 188.279 107.529 33.0454 37.5835 119.819 85.5947 83.6354 131.508 0 25.672 0 32.9042 164.841 0 0 0 43.5214 150.765 69.4257 51.6246 0 135.6 0 0 99.8018 215.496 0 96.8921 57.2908 42.8415 93.617 210.886 170.714 113.631 0 166.118 66.6173 39.648 77.059 98.6386 50.2714 0 76.8543 71.7532 23.0589 0 353.903 69.5651 220.761 136.246 0 0 0 0 0 0 55.1578 130.866 65.307 36.771 119.681 0 86.8931 61.8979 0 37.1585 38.1081 0 124.647 65.5844 238.363 67.9214 0 0 0 0 133.9 0 253.601 277.091 62.233 29.3199 36.0216 98.6354 117.493 110.64 189.694 104.388 0 47.5303 83.1999 211.561 25.9244 0 0 0 0 66.9741 0 30.4329 0 35.1106 81.8251 0 41.3881 44.0291 0 204.18 0 117.946 86.5705 61.7488 0 149.959 0 29.4835 0 35.5989 72.5649 66.4494 137.378 121.853 119.606 29.8385 203.986 136.178 181.846 60.635 0 100.796 112.837 81.1248 134.794 186.562 86.0722 93.7574 68.6566 0 142.874 37.478 0 46.3141 120.351 23.7075 49.6125 0 18.6527 107.648 0 26.0335 36.276 0 55.7425 0 51.4329 108.323 35.7247 87.4728 52.454 0 188.61 0 0 63.123 44.2347 0 0 109.366 75.7079 29.2808 69.8303 0 67.3037 86.136 47.9102 283.084 35.8492 16.7334 68.5729 15.7568 0 62.4441 52.7509 38.568 34.4281 55.6986 9.10-diHOME 568.94 614.399 762.135 408.197 485.777 76.7609 1354.4 60.0387 1164.91 280.01 399.088 705.899 140.106 549.65 803.139 132.962 767.908 998.973 490.612 786.063 252.864 1013.86 1383.32 863.073 153.122 1017.12 930.774 12.0025 875.829 1840.2 926.183 1335.26 260.847 1270.46 230.889 161.783 517.854 1123.67 127.036 2611.29 737.237 1284.61 249.923 441.514 285.366 441.549 1665.73 1164.32 454.236 287.989 662.085 651.097 681.359 254.448 0 454.811 540.95 488.086 182.399 193.402 414.65 943.75 2166.21 290.268 463.541 200.189 64.3401 715.327 366.536 226.734 955.645 645.112 1184.84 1852.8 2139.65 0 967.336 477.603 702.997 1066.85 69.5373 1182.89 249.427 2430.62 204.355 304.45 532.537 421.335 476.115 556.136 217.068 430.889 1555.87 1027.99 619.11 128.747 532.471 51.8972 146.648 144.73 1040.12 575.023 1250.91 245.861 3.47394 263.313 4707.05 392.514 1184.19 853.769 451.336 97.6811 437.775 268.079 264.674 1448.04 40.3503 234.493 84.6487 178.198 281.831 384.369 648.772 210.735 1444.75 220.107 498.726 882.329 340.862 265.742 128.14 243.461 1095.74 537.759 906.944 759.306 80.8601 725.509 292.712 1644.74 2613.08 105.669 329.218 83.3908 121.168 92.6047 926.855 86.6767 148.112 666.184 709.779 387.936 57.0758 0 0 382.281 2124.28 278.565 697.57 2076.5 1886.06 546.577 71.7262 2392.66 1186.36 1203.27 764.047 646.175 1383.87 1224.11 222.071 828.834 141.825 640.164 480.476 350.429 3256.83 972.767 437.792 2536.41 539.425 171.393 304.251 36.3949 388.96 149.574 280.56 175.099 810.149 403.14 33.528 383.957 253.134 391.733 328.327 450.138 1477.83 456.497 537.998 53.2773 1111.13 947.852 568.567 311.564 557.14 285.605 695.392 905.72 425.054 982.202 482.88 200.191 1128.24 2166.7 691.333 542.338 597.592 1838.92 560.681 325.674 acesulfame 108.924 299.416 0 67.7737 353.968 0 0 16.2127 186.986 374.032 0 89.5255 0 15.7724 195.029 247.21 9.66965 2313.27 389.118 2185.39 108.496 2007.63 4510.84 0 0 30.3298 0 0 146.574 309.7 214.222 0 0 509.566 53.9701 0 114.142 29.3021 0 0 0 587.067 0 17.1112 49.8232 3035.41 0 598.569 347.278 54.0347 0 1526.26 369.953 0 91.9699 0 26205.1 2662.66 0 0 0 0 114.214 0 0 143.101 0 0 0 156.875 0 0 0 0 0 0 2120.15 69.3832 0 0 0 0 71.6313 0 5055.49 3936.29 2689.83 0 19.6778 0 0 0 0 0 621.578 478.742 340.94 0 0 153.355 85.8689 0 20.4875 0 0 27.0402 0 0 79.898 0 330.595 0 0 0 0 0 0 0 20.1286 0 0 274.867 132.35 14.1911 391.345 100.162 0 845.843 0 1819.74 0 80.6962 3073.83 2866.59 0 0 0 0 60.8638 3009.72 3582.95 0 150.463 0 27.5002 0 1871.1 232.681 0 0 0 0 0 0 15658.7 0 0 32.7479 0 543.892 13.0666 356.543 0 0 432.065 0 0 0 15.8941 154.046 0 27.9297 0 0 6295.89 35.0479 954.348 1700.67 391.285 0 0 0 0 0 50.5455 12.6388 0 0 161.116 0 1882.85 358.577 30.0336 0 0 0 0 0 7.47524 149.144 2939.2 0 0 167.913 0 81.6524 2911.84 115.993 0 97.3157 53.8761 0 42.1804 0 0 0 0 0 0 40.4591 acetytyrosine 32.4396 12.8977 0 0 32.448 349.777 0 49.168 34.7299 640.061 300.3 62.0662 0 17.1514 28.0208 127.958 38.2657 49.2251 26.7142 45.4408 48.2376 450.063 177.639 43.474 140.507 51.5455 95.2103 76.8605 99.8776 436.537 181.236 138.047 114.687 118.936 91.2545 111.48 36.7307 0 228.098 124.076 58.4897 142.402 442.968 36.5991 15.4104 431.136 156.395 93.671 35.1377 21.7698 103.89 67.556 101.892 364.307 23.2065 33.7856 0 150.216 47.5574 26.2702 44.4588 80.8133 684.714 113.014 15.552 289.257 187.7 47.3249 27.9536 93.6819 31.3538 128.753 33.889 157.889 229.819 113.057 28.3106 226.594 34.8732 55.5632 201.37 194.769 301.543 19.9768 205.318 27.0742 375.641 110.656 14.6877 69.4052 73.0117 118.765 257.275 44.1553 11.5995 520.625 52.0706 70.7131 0 61.6378 57.6667 51.6631 30.9405 0 48.5827 14.471 0 0 34.9622 15.0079 19.388 43.6097 80.9372 26.1308 38.6666 692.378 38.7056 11.7595 13.6546 20.7606 0 57.1382 22.165 14.7791 44.0773 76.659 0 160.237 24.9383 134.447 44.0794 36.5256 75.1684 15.1012 38.0127 17.8599 0 36.7052 22.1646 40.7149 190.37 70.9954 20.7814 16.856 95.2184 21.2505 86.0599 30.2734 34.3358 0 0 42.2355 37.2187 0 66.9816 352.987 641.355 12.3697 213.745 304.4 240.872 401.352 87.2635 350.485 325.904 216.05 200.251 190.099 84.493 307.571 59.4303 252.96 183.679 117.384 90.6384 137.651 321.198 200.078 51.4549 51.1004 43.5391 28.2711 299.176 91.9125 45.5509 25.2528 30.745 991.889 89.4238 111.888 78.1895 159.982 43.8024 28.396 38.4757 13.0156 50.2018 360.334 12.7157 87.0797 481.949 40.3619 207.867 24.5934 259.443 58.3546 167.811 47.1959 47.4471 197.695 35.1913 34.1169 46.219 92.7834 165.372 95.2549 247.149 256.357 39.5552 78.4486 adrenic acid 1564.25 0 326.695 145.656 316.818 1445.87 84.6033 289.225 95.7947 109.97 467.742 110.88 24.279 212.502 32.6908 0 24.3742 226.695 15.497 171.065 286.44 526.212 34.2853 166.048 22.2611 35.357 50.859 0 0 54.4988 21.5183 1495.42 0 79.2839 71.5215 0 9.71701 22.4761 0 0 120.954 0 249.284 634.797 611.521 535.836 4.29822 22.2303 81.1552 709.886 1379.75 30.3622 1265.39 617.039 604.873 100.454 103.58 970.677 30.2519 78.3672 291.915 245.595 518.124 712.425 46.3393 34.0069 0 23.2858 1047.42 169.358 596.669 193.463 614.902 148.704 15.6851 2845.5 324.015 1194.6 146.529 2433.9 0 611.579 23.2329 78.5827 2315.93 212.703 89.1762 931.629 195.637 593.509 73.2643 48.9222 41.7796 322.795 150.635 3564.45 169.389 84.7574 105.519 60.0025 676.154 757.338 15.5894 69.5169 0 91.3611 27.4628 64.1597 142.775 438.491 0 174.152 0 0 133.787 1.35973 138.446 159.006 51.2361 88.3458 36.5674 0 80.0266 110.491 279.192 34.8079 0 1086.81 1450.25 477.651 173.374 401.691 377.642 1577.95 50.5687 281.131 415.863 160.905 898.233 373.048 121.028 16.5367 1292.02 0 456.036 0 212.18 19.6496 72.945 207.013 46.0248 281.95 0 37.521 181.546 0 84.4831 22.1213 36.7187 0 2.17353 0 0 71.2209 39.5395 154.293 58.4796 25.0139 13.8866 13.3556 0 39.871 0 628.167 29.3805 0 43.6465 107.052 28.2518 425.533 152.403 0 180.276 197.931 29.3839 102.358 0 1671.22 133.974 0 700.321 13.3611 12.5052 170.087 128.023 412.638 84.417 21.8982 12.7242 201.454 155.486 136.138 0 54.563 50.9287 231.22 0 34.5309 61.7288 20.9403 182.646 174.743 22.2388 51.8218 633.083 178.886 37.5265 740.226 44.3591 127.831 alpha-linolenic acid 1119.99 537.849 1794.11 322.135 305.804 242.649 202.656 15.4604 557.688 513.069 3339.28 501.132 269.473 214.269 938.553 51525.4 39.4243 306.259 5735.54 181.179 508.908 503.927 490.217 326.938 38286.1 1741.28 452.549 246.276 482.829 1985.25 1406.06 135.067 3107.11 1391.33 419.352 261.583 2292.55 498.06 158.424 512.394 4855.64 582.844 170.151 1290.3 96.8903 344.44 425.118 783.356 584.149 755.868 76.998 657.894 255.833 1957.32 3665.43 808.164 3377.83 4892.77 1965.26 381.714 446.251 51.414 203.621 422.272 2411.3 4604.22 76.7066 23967.7 148.928 156.019 225.584 543.351 4483.87 1262.14 735.116 0 637.708 263.63 762.12 616.862 103.282 267.73 57.8338 1957.37 47.2639 145.397 2191.55 67.0044 76.8339 186.396 571.518 50.8844 2964.47 412.834 214.843 63.0686 6622.93 225.87 81.3782 122.326 434.315 4154.9 1587.17 614.256 236.7 17.2557 2067.74 1442.15 378.196 2027.4 129.114 0 607.299 10002.9 10456.3 414.637 161.083 464.092 560.357 3305.56 63.7526 402.591 3502.56 6826.69 53.8656 256.092 439.175 1424.8 2939.46 924.511 168.034 89.9607 17.3217 65.7269 241.836 429.831 45.9752 1054.16 76.5185 359.75 339.855 166.277 65.2237 1367.44 77.064 38.7991 1825.79 345.535 170.497 252.189 39.2409 58.8586 249.078 135.978 210.048 469.618 1767.81 32084.4 1356 8945.85 5418.18 3363.09 12201.1 13976.5 8461.29 1770.18 754.446 856.645 494.832 12059.5 13753.6 5003.91 4394.51 1444.38 3451.88 129073 110.339 1624.27 9009.3 2087.81 438.184 25036 356.254 7779.66 1626.98 184.614 5118.09 145.349 1988.8 252.23 779.332 4551.13 50929.9 1010.64 151.074 329.493 1294.56 484.696 93.2029 278.267 52.297 774.3 1212.83 212.965 5779.49 1820.63 9883.95 7289.35 235.703 113.955 371.512 294.833 434.876 8177.1 7511.26 549.293 4882.99 1723.49 848.673 15506.2 alpha-muricholate 51.2708 30.878 0 771.302 505.462 14360.8 2203.29 2879.63 3009.6 9042.52 240.09 1833.42 841.508 605.965 131.987 48.8503 1505.09 5213.71 4658.18 11459.5 0 11830.4 573.648 430.456 16.7204 1864.6 389.472 53.0783 48.3129 786.798 0 3928.28 49.6267 112.357 182.74 35.9004 23.5085 9689.91 62.778 1180.06 403.843 0 7305.49 500.836 20600.7 2012.34 362.392 0 26290.6 17341.3 2048.69 36.4571 40.9916 340.502 510.386 81.4965 0 7152.95 28.8178 411.444 0 1571.31 3665.08 563.11 1978.14 51.8982 26.6428 0 0 198.42 3117.34 2536.48 605.253 3267.16 0 0 12141.6 253.912 2287.23 477.925 0 1477.13 30.788 0 271.69 40.8767 13505.5 13183.2 6381.56 475.463 26.2343 0 240.79 1808.36 645.066 761.892 613.597 0 0 2110.88 2811.53 755.537 130.19 157.973 35.4099 42.4869 336.536 0 15391 14194.8 20.3432 12155.4 47.5828 43.6342 0 19.8289 71.644 9499.2 0 458.032 0 24.1992 474.379 567.234 3119.84 36.8944 0 1473.69 0 39741.7 7706.93 21801.3 8488.13 446.353 764.838 2458.84 123.391 3049.08 7890.61 4741.86 18838.2 30.6309 5246.02 47.4969 3180.37 0 278.052 35.302 8167.68 8961.82 35.5195 686.656 386.223 1958 511.58 31.3007 988.302 159.28 20.3489 26.8665 87.2018 37.0432 194.491 26.4747 25.0376 1018.12 217.499 16.9737 158.085 146.392 15.1022 171.122 34.1708 10120 480.476 63.3392 0 18139.6 0 7867.12 14.8467 0 10664 54.9417 2303.85 21189.9 25.9831 3724.1 478.747 771.883 162.667 37.8631 872.083 482.747 305.212 18.7753 3011.15 2717.51 27.0702 7514.81 28630 2863.69 0 51.3209 122.894 19049.5 26.0934 45.2145 2051.13 14.8455 0 1937.43 364.846 323.298 92.1972 27.1466 785.244 6156.79 265.652 2380.87 arachidonic acid 2755.37 237.613 6237.37 692.37 2314.71 2271.73 4525.04 494.67 893.767 660.095 10506.2 2173.1 974.876 958.88 640.39 229.73 429.322 1278.01 818.051 3080.61 408.036 5043.02 2025.24 3757.12 1048.77 1262.07 451.53 300.91 239.269 426.054 654.276 19142.6 197.265 1913.28 458.733 286.517 517.298 704.055 110.765 672.625 412.118 398.127 2715.26 1149.14 3724.39 2421.04 750.988 1228.28 1190.22 425.286 20377.7 1092.59 22746.2 10409.4 14016.7 718.712 2740.15 10948.7 602.722 1631.35 14857.7 773.51 594.809 481.381 455.241 1405.89 1344.53 634.413 18380.4 188.899 13522.6 539.487 4158.73 1926.47 459.443 39954 2059.87 962.814 1598.54 42288.6 235.15 3208.24 330.133 408.826 37695.3 7458.67 648.123 9767.3 156.484 23043.3 1339.09 973.129 703.391 2978.32 1248.43 37495.8 891.214 1500.49 4439.38 210.877 623.532 14139.2 777.53 2870.9 283.539 2092.03 1155.38 4295.52 688.05 6331.7 490.98 4295.46 284.465 1665.75 2126.14 104.255 3058.62 1993.7 603.477 2111.84 737.091 282.65 6544.51 839.455 2192.28 806.797 199.747 10874.8 21330.3 1007.19 1469.38 3004.69 4016.41 2553.8 2380.68 1375.46 826.934 4997.63 9460.76 9529.74 2116.03 1094.85 11254.1 199.893 7163.11 567.14 3344.29 670.435 2164.52 786.921 861.396 2089.94 262.958 2440.72 1002.99 357.6 2061.94 278.841 1787.92 324.931 538.617 323.575 781.983 1310.45 667.869 1915.21 1363.81 1016.3 450.775 747.146 601.371 1031.22 201.058 731.363 1096.68 342.28 1084.46 1208.99 1064.38 5345.41 3032.65 492.403 2113.75 682.072 509.477 558.703 422.561 30983.5 256.99 391.843 12399.8 776.132 545.465 6566.21 1101.11 4209.18 3347.05 441.462 292.346 439.836 5952.06 604.258 162.459 1451.12 833.272 2836.85 350.266 1440.62 1563.28 816.108 5382.36 1931.44 601.839 2033.7 12752.7 2460.53 866.142 11116.3 786.708 1346.12 azelate 1311.24 641.329 3488.51 235.188 667.264 84.0336 134.271 323.453 1203.73 233.181 502.258 1892.69 367.619 329.144 1914.53 6002.34 1828.15 1063.36 411.827 237.795 2160.42 288.487 1810.59 646.665 7929.34 1315.41 1750.66 17593.4 2182.24 1441.75 1906.24 290.06 22213.8 1541.19 1681.11 3010.74 718.032 1155.93 9773.68 8567.89 895.204 3017.88 981.477 1075.03 487.964 196.441 2230.97 1625.32 222.299 603.175 329.737 4657.36 644.012 510.106 171.826 1898.78 151.957 897.679 339.207 1101.22 210.119 1509.8 400.52 936.403 872.719 4531.14 13139.2 1728.44 711.137 1665.91 600.768 521.311 1259.84 1960.4 1320.48 1029.53 414.711 632.169 755.615 98.4243 16613.3 955.771 11846.4 2545.13 391.203 79.4523 253.738 855.205 534.925 641.729 1284.17 2080.18 2381.49 464.497 492.064 215.148 2053.68 4817.57 487.177 968.318 627.556 252.561 1022.97 541.462 8288.3 1313.3 360.542 223.501 216.994 427.532 1127.78 90.1859 2927.04 2973.05 757.841 484.631 2745.67 122.641 1974.48 765.681 1227.87 2581.86 857.675 694.843 995.088 2623.8 516.341 281.736 133.644 504.003 127.479 183.408 154.104 84.7117 151.67 281.67 1032.18 868.557 169.887 983.783 874.082 7200.23 296.275 10898.9 185.922 2591.74 312.399 2567.87 141.363 218.507 326.794 424.342 989.564 388.326 1013.34 7387.63 4230.74 1755.34 2270.27 4697.86 2465.13 5687.84 12298.8 3887.84 2269.59 1132.75 1869.34 2200.67 1568.69 1101.16 4475.43 3259.23 17363 1196.3 1184.03 4823.31 1488.58 1585.25 393.093 594.57 345.578 17410 362.937 435.303 1184.59 111.932 1117.37 1387.18 1106.4 1103.11 359.026 857.781 869.609 220.23 813.347 455.716 139.481 1252.06 325.717 220.57 396.323 631.82 5807.29 820.847 653.731 306.647 928.101 1282.44 534.916 9318.69 571.56 356.072 668.227 747.15 167.078 1773.27 1268.02 565.812 883.979 706.161 carnosol 22.162 274.862 327.807 267.64 0 0 66.4396 0 313.263 14.0662 983.762 21.3156 304.592 392.361 0 634.969 257.077 393.291 116.851 0 0 0 4352.28 37.5575 26.9367 592.622 159.077 62.2224 221.347 361.934 588.955 0 4588.07 32.2532 613.402 515.293 46.234 579.87 77.0088 123.183 142.844 1651.16 0 0 1019.71 27.1361 913.158 12.6811 18.4573 0 0 111.667 0 0 0 90.9964 0 107.887 1972.45 134.672 0 29.4959 0 0 34.1191 76.5739 539.946 60.1721 0 49.2333 155.323 803.133 1364.3 49.9754 55.5959 0 60.4492 0 0 0 366.684 165.045 0 0 0 0 0 17.8088 37.1837 0 917.711 713.953 257.987 8432.74 50.0495 0 0 84.8895 43.3872 0 115.322 12.269 432.074 768.202 77.0028 189.391 9099.66 25.8074 0 272.67 857.954 0 4963.99 183.162 429.216 769.047 195.576 31.3586 119.181 46.8795 2339.77 277.123 280.685 65.0522 66.7575 56.2346 0 0 105.577 93.0734 0 55.9093 34.6981 0 77.3819 0 551.266 0 118.832 56.362 230.881 40.2546 69.6079 42.0142 0 177.57 0 50.7717 0 0 87.3296 155.017 0 122.137 0 1397.51 31.1022 254.205 2505.52 515.998 3318.96 121.716 189.773 649.09 110.58 154.743 384.066 121.877 407.006 153.042 319.275 155.751 55.3015 81.7119 391.089 39.5301 137.282 284.566 1130.7 0 636.499 608.36 203.2 0 649.324 0 69.0591 0 206.664 0 0 226.823 110.562 0 107.256 0 0 42.4515 42.6977 0 42.0358 140.673 1679.31 252.237 818.232 13.8245 0 1100.66 522.395 1343.31 812.342 7.9714 0 0 0 1251.48 22.2666 15.7296 1061.73 770.488 chenodeoxycholate 0 0 0 1662.89 408.363 4134.9 4647.9 2443.67 3053.23 3481.2 1217.13 115.667 2658.16 342.101 1101.49 0 0 1845.93 2465.89 7771.34 0 7925.76 559.303 718.892 0 2119.72 0 0 324.57 2293.57 0 3040.05 0 2759.45 0 0 0 5606.55 0 0 879.313 15.8385 9527.57 919.102 7955.75 0 330.564 8371.41 20293.8 6820.08 5803.47 183.75 65.0602 862.651 4115.51 288.837 5742.28 6315.68 0 0 17018.7 1890.35 1113.31 182.03 1552.19 208.857 0 298.96 3907.73 0 5435.15 3243.17 825.229 2577.95 155.187 0 4619.73 1074.02 1025.67 3478.47 0 290.045 0 0 454.682 6785.22 6602.75 6721.28 4348.33 20695.8 360.852 0 835.16 3377.6 1557.77 4478.1 563.209 0 9130.17 499.871 2712.94 1793.34 350.855 289.054 0 0 2315.75 137.793 13384.8 5215.85 0 2741.94 13.468 0 0 0 0 5005.63 0 812.166 0 0 152.134 0 3671.85 0 0 6722.71 12880.5 10058.9 8047.4 13521.6 14061.9 305.006 6791.64 2761.61 56.0045 18606.3 3877.53 5922.05 7243.04 59.9213 1963.4 0 1294.02 0 1154.04 0 6038.45 9731.21 0 1461.25 468.444 3464.61 895.454 0 224.274 0 0 0 0 0 0 0 0 638.158 1147.01 0 299.561 603.372 0 219.186 0 5106.15 3568.32 205.266 0 9256.57 688.855 4524.76 77.6016 0 5074.26 204.501 124.639 9965.73 0 2231.84 33.667 0 106.685 341.133 0 16631 280.085 0 7244.89 145.451 0 2427.96 10700.8 2270.67 0 190.824 165.38 8392.56 0 0 0 0 81.4113 534.356 102.834 163.765 6238.03 0 171.961 7961.02 115.561 2892.68 cholate 502.463 90.4955 270.203 2467.31 2213.28 26054.2 57455.7 17242.4 16221.8 24456.5 2076.28 1100.27 6275.72 2905.92 4277.45 601.228 428.544 16369.5 28089.7 45175.8 82.672 29541.1 1714.54 4466.97 603.699 15431.6 303.601 1058.11 1208.67 5845.96 194.237 27168.4 290.973 3688.45 160.931 304.041 2712.17 30896 3172.36 420.543 625.674 246.095 48499.4 5015.27 34890.5 911.221 2989.44 39454.2 72626.7 26697.9 32399.5 1178.09 697.796 4819.63 39659.3 663.052 34305.5 30255.4 715.65 3473.46 67391.9 6066.32 7704.32 740.104 8193.25 1056.06 186.76 1124.02 63262.2 703.332 16725.8 17879.1 877.826 11694 950.381 623.26 30420.3 1779.18 1799.37 22917.7 145.862 1182.57 167.589 283.121 3271.44 34331.9 48148.9 49611.8 21740.1 87392.3 2759.66 286.919 8481.79 14857.5 2861.59 27637.2 737.602 276.981 63387.2 3086.37 16221.1 7588.34 1237.57 1579.51 506.196 675.806 12113.1 3378.29 52075.4 26917.7 421.007 47809.6 659.004 421.14 145.446 408.686 339.868 26677.4 270.695 4515.45 195.873 476.486 750.536 323.009 13973.5 827.878 159.991 36145.7 55925 53032.8 80467.8 70130.1 74711.8 2282.14 71821.8 13863.8 1086.64 84989.2 27661.3 54136.5 42195.7 623.467 30888.2 337.488 20072 1240.41 4647.45 1243.34 40869.7 41324.9 65.5645 3861.08 1963.05 20363.9 4931.69 872.869 448.465 292.482 712.298 283.893 2348.06 236.369 868.159 1333.12 192.563 1785.46 2342.64 285.214 363.142 4487.33 321.202 4834.47 384.953 26400.9 25661.9 1608.06 323.67 37974.6 1780.51 19746.8 139.814 105.639 37201.8 579.877 537.477 42428 126.577 27301.7 185.187 130.041 559.641 966.967 135.034 72571.2 1861.91 153.366 38803.3 1713.79 302.918 17764.6 50533.1 9478.39 870.78 1579.34 382.918 42547.8 2044.21 1318.75 1572.52 346.694 288.62 4392.59 424.031 747.723 28388.9 227.092 374.44 33630.5 516.952 13352.4 deoxycholic acid 67599.1 32517.6 44962.8 40411.9 58419.2 90.6133 124.433 55712.6 31893.5 32200.3 33620 50469.2 35301.2 42222.5 69977.9 52197 45022.3 56181.6 16.0039 57798.3 43314.3 95.5533 15155.4 66763.4 27939.6 50384.5 46062.1 44615.1 46310.3 35143.4 41171.2 28871.2 48211.4 48388.9 36725.5 40664.5 44353.6 39129.7 59353.5 50318 48119.3 19402.6 66478.5 44762.2 147.205 39322.6 92330.1 0 231.853 98.4084 3236.54 40581.4 49443.1 30749.9 858.619 73890.7 69.3639 28314.5 71596.1 52931.3 0 45510.9 42200 33469 56048.9 19965.9 42081 36564.2 185.842 38981 41058.3 38256 43954.6 36660.1 58042.5 1372.49 41838.5 59418.9 41638 5988.06 51402.9 65442.5 84016.2 50695.9 4795.35 180.575 79.4496 3268.16 520.7 0 42605.2 47154.3 62261.5 35325.8 37912.3 6936.53 53567.4 26904.8 186.101 33595.7 44747.8 24900.9 31170.5 4776.82 36030.1 58833.6 24854.2 387.475 157.658 20256.8 58320.8 114.71 12781.5 36752.3 55601.4 33181.2 42741.8 35635.6 58996.9 45845.1 85670.1 41972.8 64708 38875.7 52354.3 61627.1 24283 3644.02 59.5232 150.61 114.857 8865.35 40467.9 50241.7 27342.9 28263.1 18391.9 0 45147.9 11489.9 23849.7 23274.9 47807.6 49476.2 57.9639 45574.9 7305.02 56486.9 83704.5 1285.33 26352.3 19803.9 75201.3 102518 80980.8 38013.4 40894.7 28835.7 53070.5 56131.5 56113 77843.5 49330.3 54337 52541.5 75257.1 65946.4 61049.8 21766.9 40311.6 45923.2 59357.8 37219.3 17606.1 63995.1 13226.7 61071.8 1281.58 41543.1 25807.1 25733.9 39547.6 36300 62403.3 35986.5 0 31806.6 100.227 31600.2 27554.2 8242.2 40726.8 23865.8 0 44193.1 6266.06 11455.8 56232.9 34488.4 30021.3 616.441 40402.8 62370.8 50400.8 13985.1 30042 71679.9 41915.2 43278.8 71142.4 3515.94 26581.4 43310.2 28147.2 0 40172.3 51937.6 8223.77 39064.8 24783.3 docosahexaenoic acid 12086.4 234.76 1407.71 5532.83 2165.76 966.892 2348.97 106.216 224.375 169.094 6836.95 1010.3 628.392 373.231 350.912 110.27 166.821 957.008 1150.52 1240.08 1591.28 15456.2 630.915 4978.79 517.955 941.712 264.137 118.256 258.89 169.153 258.132 4111.51 106.388 678.145 246.795 135.816 1144.62 2577.03 83.8856 472.855 245.647 138.994 1539.3 503.968 1163.39 1841.8 464.421 555.07 729.283 865.429 13048.6 234.492 8431.36 9906.17 18092.3 720.275 763.351 5239.44 131.483 1693.21 9121.63 355.314 432.949 154.326 362.975 281.634 683.699 309.83 4429.1 181.824 33058.8 221.59 2202.63 7312.03 1416.2 7707.93 509.446 277.97 1745.35 14361.9 121.632 6393.07 981.354 682.12 11329.3 1519.83 166.567 3861.15 106.038 9134.05 821.891 353.866 464.223 3374.87 867.448 7250.6 285.717 542.397 4270.58 133.189 345.258 6526.55 132.257 3656.89 191.145 396.988 1767.8 5383.65 253.087 1524.77 637.263 16970.7 329.442 430.983 196.911 103.669 493.28 1293.59 393.732 489.408 412.386 112.907 28843.9 247.985 465.586 540.931 131.491 20179.9 8366.26 577.682 578.439 2265.45 1027.9 1864.89 2659.36 477.65 1947.3 2242.51 2586.13 6024.43 483.473 285.787 3152.63 99.6971 712.777 264.172 1099.91 148.213 10881.2 366.927 258.737 608.291 791.393 4398.04 185.667 743.779 2574.91 164.796 873.784 181.435 369.292 190.982 434.481 1693.89 338.488 1250.29 512.575 565.719 216.958 839.196 171.288 292.56 94.508 2120.53 203.598 164.208 452.068 374.857 301.876 2465.33 875.615 341.493 472.971 1411.94 322.486 383.911 221.951 4501.32 140.253 201.944 4810.74 1066.58 481.113 2255.7 341.78 25918 2068.72 3309.96 274.463 173.719 1154.05 859.023 46.353 526.224 334.158 4704.32 198.415 423.3 334.742 418.608 1281.87 1540.95 223.087 2125.49 4339.77 422.649 1756.95 5911.89 469.483 450.723 docosapentaenoic acid 17900.7 25.2904 256.7 1491.29 1094.9 4877.13 362.575 1333.59 426.543 596.175 612.979 330.106 72.5132 490.183 54.2708 17.7988 43.9018 598.89 181.819 181.405 1722.04 1609.28 68.062 1201.5 82.6253 122.583 341.076 23.5985 20.0888 750.551 52.3194 1858.23 0 151.588 115.799 25.3662 114.74 164.065 0 16.7344 564.236 0 957.509 1348.74 2200.38 2398.82 54.0722 48.5816 675.367 5594.72 1942.01 51.3517 4709.66 2664.33 1701.15 281.357 155.278 1354.54 51.1654 593.664 1031.39 763.062 3917.98 1479.55 257.508 46.7907 45.3954 85.312 1394.77 1198.15 4145.82 786.838 1135.55 1445.91 101.061 1772.69 924.601 2696.03 1201.63 4503.59 0 4091.42 106.874 188.391 2771.76 1009.63 560.118 1920.74 419.547 1019.38 220.056 122.233 67.3394 2173.47 301.241 2164.1 657.787 138.327 218.432 329.67 1432.64 1791.64 43.822 236.201 33.7967 93.3237 73.883 420.15 508.459 693.61 61.5352 3415.26 29.6025 23.567 176.032 32.1304 113.027 1621.97 129.373 95.8818 72.4335 14.8022 2089.4 398.607 465.073 66.0456 21.4563 1609.84 1156.05 2967.87 376.969 1035.42 320.485 4481.34 110.132 587.175 3384.27 163.75 1408.14 534.411 143.866 53.0612 2056.84 0 490.561 27.6614 464.262 39.1824 334.956 1070.38 39.5497 471.836 0 270.073 285.21 35.2856 210.4 47.4571 103.53 33.6286 17.8898 0 29.2946 370.525 109.167 581.199 179.667 88.7749 37.7478 70.0149 28.2164 74.2752 23.3719 4213.07 61.999 35.0323 122.469 354.943 156.09 1227.66 523.979 30.7618 616.385 661.762 279.328 1432.93 27.1303 2038.65 345.599 22.7305 1251.3 122.778 43.0238 1089.07 123.866 6600.13 257.897 392.699 30.3146 994.579 633.807 611.119 19.5198 107.087 78.0848 2090.01 38.6417 82.9999 197.668 37.6947 275.231 1317.96 191.605 261.946 2189.5 379.865 354.02 1438.52 204.94 637.357 dodecanedioic acid 85.4941 68.2156 57.6006 29.4696 69.5616 14.5927 57.2965 35.5413 73.2462 27.6434 35.6173 88.5635 65.3271 34.6497 181.176 200.85 118.688 62.5094 73.5288 32.0646 151.744 58.0839 272.244 63.5677 1073.98 88.9652 260.354 1616.78 224.257 138.313 143.221 56.5316 5316.09 208.884 157.51 166.032 68.2279 77.9663 2834.17 38.2139 85.7479 235.547 34.839 34.0441 25.074 31.2084 135.688 49.7456 47.8074 27.8145 33.8993 795.134 29.6948 26.6596 79.645 324.481 22.4573 36.9627 54.7568 239.451 20.8387 55.2669 31.1023 88.3144 78.678 318.409 1991.37 62.4942 57.1583 92.5329 66.6248 46.7056 45.1942 141.179 250.223 257.01 45.7064 56.2648 47.6766 40.4262 3559.37 120.518 788.428 153.889 116.344 34.3806 30.8837 51.977 28.9481 32.0688 53.5928 224.79 129.862 47.7589 41.0559 36.1506 79.3733 165.695 48.0253 45.0075 30.4118 21.257 234.12 75.0659 1028.2 40.225 61.541 67.265 38.4426 68.1388 48.8455 35.8254 106.499 215.005 104.802 87.8218 454.659 89.5241 346.474 259.672 175.18 166.887 386.171 135.137 59.6585 3932.22 52.1152 41.9249 74.8106 37.5442 36.1836 29.6894 45.582 0 25.4081 66.6633 41.4363 45.4227 50.2144 112.487 29.1183 1315.75 46.3971 1284.66 50.3579 732.872 28.6581 338.189 68.6345 37.9424 16.3257 53.0853 83.4928 36.667 185.044 355.541 157.86 46.33 120.57 487.677 0 638.574 1139.72 313.572 595.799 125.784 163.209 63.8432 104.527 144.872 1335.18 254.344 1103.78 90.5421 44.9628 264.248 206.28 40.9659 119.587 17.6414 46.954 1582.41 41.3342 41.3115 129.753 43.3004 0 44.7055 49.287 71.4159 49.5829 79.6298 36.4788 48.3762 51.7669 112.997 19.6916 103.792 22.1762 31.3191 37.6307 82.2502 213.399 21.3688 53.0029 64.4326 228.457 37.7973 86.4284 182.275 32.7053 18.8865 86.6562 35.8788 25.3497 32.192 186.493 89.1115 84.068 0 eicosapentaenoic acid 3367.09 62.9966 90.27 356.309 179.322 134.089 454.992 16.7903 52.9117 40.8228 297.213 150.982 398.732 51.655 51.7657 14.7532 32.1662 307.274 145.526 128.467 45.6547 1808.32 136.541 3209.47 89.0284 120.748 33.2015 16.3386 38.0949 26.5522 60.203 732.067 26.9679 179.085 56.4123 0 521.041 753.256 17.775 133.831 56.5585 24.0505 265.323 50.6836 219.172 199.446 175.601 144.231 62.2776 336.021 1240.84 39.4792 2996.99 1475.22 4072.39 88.2561 232.849 992.457 47.8321 314.829 3783.93 54.7611 55.1797 22.4684 102.383 53.119 140.251 81.0637 681.312 14.9206 5628.02 42.9537 327.293 2178.46 257.664 1075.7 115.465 27.4001 202.945 3684.89 0 2221.92 605.144 109.407 1141.14 746.939 37.4631 616.665 11.8282 2204.63 131.507 129.332 186.097 1776.17 73.4779 902.818 56.3742 92.6295 1513.39 27.3662 95.5116 2891.32 26.742 682.479 63.5414 82.6984 217.329 2033.62 42.7379 332.15 66.0822 8946.02 76.1433 193.007 84.4532 26.1126 91.8687 309.538 35.1034 67.4534 63.699 12.2638 2492.35 33.6504 71.0502 154.291 17.058 3332.67 981.931 118.728 78.6422 275.823 172.501 65.0506 310.637 44.1543 182.564 151.566 403.515 495.038 69.4758 73.062 475.035 13.2942 250.505 47.1855 174.153 52.1459 4607.83 106.168 32.6919 83.0269 163.578 2559.46 37.8949 191.969 241.079 16.9474 173.701 35.2577 87.9695 42.0951 108.9 279.48 108.804 204.042 103.672 176.973 31.8078 671.775 39.0914 71.5522 26.4108 216.42 72.7052 59.0116 88.3559 82.6906 115.495 919.754 262.244 130.371 122.941 87.8439 53.567 84.0069 59.0079 2926.09 35.5237 76.4534 561.365 264.438 133.099 754.385 48.0754 26952.3 295.498 305.899 24.2516 32.7778 303.624 60.0179 24.2222 92.8142 74.6361 2000.6 33.5359 88.0526 81.6831 51.6967 217.59 149.804 162.198 445.584 3071.77 157.273 580.798 929.372 126.12 110.44 eicosatrienoic acid 1231.91 17.9046 206.869 456.903 397.254 5983.65 1054.61 1480.64 645.386 880.546 2180.99 431.196 148.047 1035.38 62.4855 25.9125 0 231.37 309.309 283.862 1075.15 628.651 91.6793 275.906 74.2044 65.9519 232.878 24.5167 80.425 734.897 72.5307 2127.34 20.9232 163.977 63.6017 18.2252 31.8383 75.1058 0 21.7641 1969.77 0 778.706 4511.67 1922.39 2543.2 0 275.269 696.259 1803.11 880.16 42.4453 3022.42 1134.22 726.297 166.25 1093.53 3923.96 30.1431 296.452 722.77 318.881 2419.66 2858.55 643.699 27.6276 32.2667 56.2224 705.294 561.477 1438.22 705.343 793.841 342.335 23.2161 573.562 1412.41 3878.85 976.588 1654.93 0 2401.08 43.7678 912.511 1443.94 482.939 484.223 1756.69 303.444 1455.67 266.177 50.339 40.2393 1014.52 770.923 1399.53 1308.12 68.24 236.295 386.379 1526.97 1098.93 43.8982 189.907 20.479 50.8272 196.638 326.799 529.354 574.144 21.5361 329.586 0 23.0401 90.0435 0 40.5009 990.916 50.2325 109.693 54.2384 16.2668 91.9799 672.152 697.895 41.5784 61.5704 1125.68 679.627 1854.37 382.127 744.24 208.761 4277.49 127.629 2156.21 1781.19 140.465 1583.35 364.141 366.315 28.4286 1642.34 0 330.974 29.3226 2186.83 55.5652 142.208 800.394 31.9859 562.105 0 237.472 357.079 0 126.623 36.7896 60.1151 20.6384 22.7744 0 0 74.459 52.6081 1757.28 187.405 52.2305 64.1599 47.7507 19.439 66.8788 0 1338.9 58.2286 98.5461 42.8978 1252.82 35.4897 1844.22 338.973 26.9342 406.82 123.84 482.049 3834.31 28.0268 1523.47 1093.86 26.2192 650.515 86.4544 26.5274 1673.94 268.204 376.874 737.126 204.737 30.0504 968.378 177.662 390.777 14.6276 69.9709 133.714 1078.88 38.7944 46.7144 42.4955 0 150.514 1100.74 365.548 214.973 653.729 126.572 95.3037 6649.63 133.167 1263.07 eicosenoate 605.905 441.008 130.968 357.984 472.476 454.084 191.742 72.3717 46.3507 404.29 142.811 74.3788 381.817 139.221 99.8524 103.556 36.5806 46.8814 72.3692 31.4585 297.159 576.973 197.316 52.6042 731.089 97.2386 20.2052 43.8643 218.321 6.15556 94.7062 98.0052 435.437 136.32 90.2016 14.7238 166.335 147.331 19.141 97.3854 62.976 379.349 38.9959 736.237 321.921 74.4375 141.855 56.5748 104.636 600.282 70.0621 285.96 75.8236 107.337 105.558 333.183 171.782 779.205 498.768 225.27 48.3304 23.5646 60.5883 66.73 170.81 243.24 120.268 42.6256 147.74 80.0697 149.601 24.8289 142.66 209.998 82.7944 0 51.2041 144.299 75.8682 280.227 93.7143 72.1778 206.768 42.8847 108.554 497.941 36.935 80.7104 22.0446 65.6904 34.3464 122.651 67.6778 185.808 70.6692 134.384 23.3249 166.716 47.5035 0 86.6609 827.64 1963.31 102.952 422.339 168.986 925.168 76.5549 393.82 369.035 1334.46 240.667 954.23 240.223 992.566 1654.38 981.125 91.161 1549.51 155.098 259.659 285.828 196.309 5085.19 125.665 1344.74 1114.71 74.9408 110.564 167.059 32.7531 22.6495 22.7452 550.011 151.617 224.282 169.074 79.6654 584.133 0 53.0636 850.779 248.555 574.194 45.5331 554.797 83.9286 677.738 53.6071 129.42 555.507 33.2026 0 56.9431 54.0259 122.731 70.027 171.314 153.513 95.106 87.4468 27.7377 221.248 168.988 323.922 174.618 306.386 189.018 2109.49 32.6735 128.223 48.1778 440.657 270.127 65.2204 1625.84 54.4766 881.897 45.1828 6604.49 1509.02 186.214 28.459 38.4939 96.1996 226.273 45.3425 331.168 1257.6 47.2341 232.312 67.4448 41.0573 141.421 84.5524 764.792 53.2223 217.649 54.0939 24.9951 0 39.4218 54.1425 55.8039 306.022 180.104 49.3669 322.573 308.649 62.1584 72.4525 33.9819 34.9108 4921.07 2610.5 334.864 66.9666 246.446 7914.37 113.384 glycodeoxycholic acid 278.776 39.6771 47.9639 31.4756 85.8906 5.88313 0 2002.01 50.2776 227.651 65.8807 123.838 172.497 871.935 334.309 95.558 289.196 127.407 0 2559.3 143.109 0 617.716 382.488 275.496 131.238 108.982 474.08 121.9 543.769 117.394 0 95.1729 160.756 54.7016 87.576 47.7673 56.2475 801.515 380.159 470.962 34.1571 62.3823 587.211 0 712.125 182.622 0 0 0 0 140.223 260.278 29.9317 0 210.202 0 34.3467 81.678 122.567 0 520.674 2560.71 131.083 174.478 58.5763 138.601 109.787 53.2994 274.097 105.43 66.0569 213.298 107.135 205.585 799.862 260.579 1242.98 152.739 95.065 64.9434 3018.55 323.784 555.245 64.719 0 0 25.7607 3.51546 0 392.146 126.903 378.258 10288.6 479.92 24.9834 909.927 44.834 0 2657.86 1425.59 46.5921 144.941 35.5919 71.0151 87.5617 3068.53 0 0 0 1062.19 0 0 35.5825 256.695 183.209 37.6118 358.332 186.267 367.216 0 45.4379 310.91 35.9218 0 473.881 250.47 85.1684 0 0 0 36.2465 157.873 78.289 4500.21 0 0 0 41.9145 1147.01 37.6548 266.46 17.7619 76.6895 0 606.59 521.469 168.417 3275.05 0 0 74.7816 4881.24 6910.83 1580.98 74.5067 79.0068 201.418 128.309 350.802 427.589 331.21 172.223 155.362 273.434 656.73 392.601 249.989 164.904 366.193 377.978 271.977 403.179 74.2404 6642.57 55.923 229.314 0 231.701 704.377 0 145.323 106.003 293.894 214.468 0 72.9419 0 77.7759 116.753 0 246.186 137.075 0 38.2377 0 250.01 1175.03 541.641 218.054 0 6960.07 1376.37 72.5461 97.7799 117.696 1371.26 274.432 493.805 221.642 0 648.19 378.794 32.1876 0 52.8776 357.178 0 112.196 166.499 glycolithocholic acid 33.5143 0 51.6165 0 12.367 0 0 15.8674 10.3162 0 0 73.172 25.3864 0 40.6289 48.9748 69.6655 22.0924 0 109.131 96.3251 0 31.953 88.3706 75.687 0 30.3661 85.9941 24.0784 54.9231 75.9545 0 43.2019 66.9509 25.5615 49.3451 0 0 57.9231 44.97 115.274 0 0 11.6273 0 204.731 33.6591 0 0 0 0 0 90.7395 0 0 22.0071 0 0 12.7621 0 0 106.696 912.359 35.1145 0 78.4677 92.2436 24.3483 0 82.2628 31.5817 0 38.6148 41.1735 127.215 0 17.6522 230.01 51.8919 0 62.1061 211.585 81.0593 197.305 0 0 0 0 0 0 63.2 27.272 35.3799 956.34 72.5543 0 209.587 0 0 0 0 12.1083 0 47.6071 0 0 151.477 0 0 0 42.8912 0 0 24.2748 0 20.9606 0 89.4545 0 14.4844 25.0022 0 47.1559 0 15.1912 56.0771 15.1207 0 0 0 0 0 0 0 70.7698 0 0 0 0 0 0 0 0 0 0 0 0 0 126.656 0 0 0 148.215 207.038 39.5073 73.3147 39.7568 13.619 61.6982 129.247 111.657 152.993 68.3886 69.7905 109.634 162.385 55.4894 37.5084 11.9621 63.4519 38.4529 76.908 70.3485 0 161.072 36.6935 60.217 0 45.1768 141.304 15.3535 48.3154 0 62.2553 24.0804 0 28.2429 0 14.8076 120.382 0 154.273 21.3068 19.9453 28.5138 0 23.5998 210.279 67.6608 178.149 0 216.613 124.018 23.5128 0 0 151.517 137.381 32.768 91.7517 0 64.014 52.8505 0 0 27.2697 58.1905 0 9.52122 21.9895 glycoursodeoxycholic acid 0 0 0 101.769 28.3939 42.3319 5416.6 1131.91 37.4489 393.462 0 16.5327 129.909 224.731 58.2501 0 0 241.403 33.6284 598.221 16.7486 0 57.635 40.3714 10.7802 21.5526 16.3293 25.889 0 42.1097 18.0073 0 0 212.025 21.1668 0 12.0806 37.699 27.9145 20.8329 57.8851 0 0 78.9548 120.925 0 0 519.413 0 8917.46 22.9487 77.8946 65.5695 20.8819 0 20.3695 142.783 27.6275 0 42.5039 18.0263 281.518 21.814 8.51726 92.1341 0 0 36.7874 596.707 0 34.4223 146.494 30.5334 88.034 0 0 65.2196 9.2781 0 188.348 0 266.238 0 14.06 0 135777 417.279 61.6606 568.492 168.468 167.846 76.9984 42.6346 382.456 170.884 54.417 134.046 0 36.7426 2161.68 1205.5 0 22.5723 0 0 111.737 280.973 204.76 1448.31 162.405 27.1508 227.99 0 17.7171 0 12.3897 0 80.1937 10.4395 40.2225 0 0 27.263 0 65.5408 22.0365 17.3656 36.4343 63.6636 17.6016 7306.73 38.7436 148.032 9.21278 3997.11 63.2823 0 713.763 28.2768 1660.09 37.2834 0 28.3183 0 59.3416 0 64.7241 17.3861 20.1385 97.5133 0 144.927 996.345 267.399 362.788 0 16.0414 20.7513 0 17.6651 31.2906 13.3576 10.3973 25.2873 0 24.9979 17.9022 57.7441 16.8864 29.2648 21.5602 18.0424 27.0011 376.81 2076.15 18.5768 23.8101 644.276 20.3598 1202.01 0 0 103.231 74.5566 35.1901 2139.84 0 0 0 0 0 125.502 13.2113 187.201 0 0 6972.29 50.6505 704.968 46.1261 61.6918 3569.03 0 0 0 19.2164 89.2405 1242.43 56.0117 0 0 7.45024 56.9974 24.2981 0 20.605 26.9964 14.677 11.7751 50.3206 hexadecanedioic acid 82.9523 149.366 259.745 38.2441 91.3083 41.0556 241.552 57.7097 48.5998 30.569 75.3817 99.8362 153.335 76.0518 115.917 135.526 42.4314 127.436 87.0714 37.0263 91.8969 67.3994 346.716 106.626 178.725 112.918 321.227 195.752 209.188 23.9201 279.68 129.495 242.092 198.007 114.487 142.851 130.155 53.6036 83.2914 174.958 83.1647 190.387 73.946 42.0916 67.8221 8.81254 238.91 119.676 102.24 58.6023 145.365 209.99 141.586 177.157 128.052 102.822 79.0519 60.8328 119.333 136.033 95.8718 146.768 0 80.1727 80.2561 196.72 354.386 204.153 161.482 72.3985 47.3828 157.895 43.2591 231.066 106.407 607.601 31.6419 27.1286 37.9441 126.418 356.474 58.9002 219.451 110.68 223.684 78.1706 80.9002 87.7428 43.9308 140.887 116.502 184.475 167.006 0 34.6601 141.571 77.3323 148.375 104.461 166.079 50.4323 59.2286 97.0656 217.254 307.325 148.596 133.563 206.377 94.2012 67.5988 124.631 124.964 200.63 290.24 110.386 94.6566 203.944 55.451 177.497 67.4918 109.42 172.481 188.017 98.8698 91.5923 111.36 139.029 128.311 112.369 92.0806 212.036 113.736 108.722 42.0485 137.638 92.8459 105.176 183.286 63.1254 210.075 103.148 234.107 99.8216 176.092 142.539 208.771 241.307 146.294 145.522 102.138 96.3637 242.641 234.14 179.078 231.401 142.124 185.852 123.755 192.658 95.9087 74.3137 133.657 148.826 153.28 192.249 112.299 99.6703 93.8192 107.259 230.154 81.9714 183.769 170.516 90.1593 85.6732 154.169 87.3703 67.2439 204.294 27.0118 117.325 369.411 68.8099 107.492 127.889 64.3434 116.019 108.011 59.6394 187.123 127.464 143.523 100.106 99.3997 102.508 66.7413 74.4143 99.3869 55.4645 26.101 83.663 35.4761 75.5057 52.6697 123.256 105.771 178.599 59.8112 36.2155 146.053 105.83 0 84.0495 29.9924 45.0297 99.4859 176.488 125.827 78.43 71.1035 hyodeoxycholate/ursodeoxycholate 2333.79 1625.37 1472.94 4317.17 2086.11 2063.19 3881.1 4849.28 2784.49 6553.9 107.864 796.785 575.048 496.88 1128.18 3506.6 3889.97 2153.11 686.419 6367.8 576.204 402.88 584.049 1860.53 880.414 1390.94 776.749 1686.86 1029.39 5943.4 1159.9 2000.11 3380.12 2656.1 635.808 1031.35 2477.39 3882.33 3596.76 2666.82 982.234 795.917 378.477 1483.27 2194.32 2893.34 1995.25 40.0633 679.93 5593.35 1110.05 1408.66 923.221 781.504 362.74 843.514 0 3895.09 6723.97 2613.56 40.1518 4113.96 5405.61 85.6833 4058.19 1129.01 4636.94 1183.08 0 1749.17 3717.35 5961.49 3050.18 2255.72 1569.71 0 6067.9 1490.87 435.895 480.622 3491.78 1712.7 5741.44 2586.54 0 17794.6 7329.66 394.875 5621.67 61.4896 666.36 1303.76 3591.82 5636.99 3018.93 1607.08 1574.54 708.672 23.0272 1139.96 4828.62 424.204 1879.77 53.2636 2133.79 1075.68 722.239 0 6158.75 8343.79 3148.92 1468.56 1447.27 3371.28 2170.66 1348.96 6623.55 8396.91 3657.99 5716.98 4236.71 1978.71 194.829 161.547 2431.83 7120.01 610.24 307.789 56.7559 1076.72 19988.2 1347.92 7171.49 2057.41 1267.92 2645.52 84.0534 52.2307 3325.26 2325.55 4145.33 567.311 2789.84 1630.18 1048.98 3060.16 41.915 3998.88 2211.37 694.662 328.55 1911.45 737.33 1218.04 1480.33 3206.22 181.553 378.855 2139.17 3985.36 3983.5 3282.79 11972.8 2749.9 2498.77 552.899 1537.96 3059.27 232.18 1177.79 3669.78 1503.84 5740.07 6503.11 1527.37 464.126 3815.45 4304.76 1075.17 4350.46 666.432 4533.46 5644.37 2466.67 331.595 5762.09 618.593 641.153 136.948 504.021 82.1838 1323.62 222.366 110.119 955.515 126.62 11772.5 122.677 1013.22 3384.33 6950.09 4063.12 2020.37 723.82 121.961 2006.77 5779.54 1959.01 2495.08 6080.57 154.946 867.158 1122.89 789.188 286.351 1332.39 359.48 3823.11 458.381 853.826 ketodeoxycholate 99.5042 35.0661 53.1215 1195.91 486.149 19094.9 2504.31 13366.1 5173.93 19371.4 234.938 249.149 545.761 657.176 147.907 68.625 95.3785 5875.03 7028.88 31719.3 38.5698 3168.66 210.043 652.442 62.7363 3351.3 230.323 233.892 81.864 2727.73 43.0503 4342.03 93.1913 869.874 112.405 35.232 266.259 5020.84 68.0801 44.8789 179.666 34.2347 16126.2 973.167 49002.2 242.743 1147.26 740.165 41127.5 27916.6 1020.88 118.318 103.838 705.005 1383.4 409.316 1143.24 17176.4 55.9658 218.548 390.197 4099.81 505.301 40.573 5370.95 35.3348 36.6604 45.189 89.2199 143.027 8285.18 3053.29 242.877 2441.11 49.114 0 21754.6 279.236 507.616 3940.18 48.4909 200.821 42.3837 77.3042 0 79.4208 35685.2 22562.8 17829.3 1273.67 117.783 56.5244 760.474 1196.2 1156.11 8307.26 69.2788 1371 966.321 824.216 6435.44 590.317 47.908 76.6044 352.486 132.21 894.34 0 16006.8 24360.6 54.2683 32499.7 81.3176 18.7665 40.8353 22.2538 45.5365 20219 88.318 2057.56 21.9358 56.1218 138.4 156.674 1888.48 552.738 40.7988 884.507 568.478 30580.5 11284.9 22762.4 39884 944.831 24596.7 2662.57 163.026 5835.61 11410.6 4879.39 14272.2 0 14294 114.95 16168 24.2711 1200.21 294.612 12061.8 19664.9 0 687 213.637 7201.34 2261.82 282.4 63.4985 32.3155 67.8214 46.168 554.059 61.317 332.851 111.734 71.9022 138.027 801.829 30.7895 28.6989 454.647 23.9265 3203.45 33.2052 22707 1546.3 73.3295 37.3383 3935.1 85.969 10570.8 81.2897 49.4218 27742.4 203.827 42.2992 35120.3 30.8716 6588.21 15.0562 136.08 317.875 190.825 26.2104 6384.9 205.844 87.5707 635.219 313.202 51.0905 19119.5 38686.8 1890.15 65.3125 134.144 34.1755 43205.7 119.935 145.153 122.65 48.9311 40.163 1014.01 95.4509 114.537 16623.6 61.4504 55.3787 6420.74 131.753 3264.63 linoleic acid 7051.67 32288.5 7165.41 5086.04 33900.6 8312.41 3828.14 429.494 5847.39 12360.7 7629.06 6368.85 29102 11829.4 44957.8 31236.6 419.529 5107.07 55950.2 3991.23 24779.5 18252.1 28333 5668.16 17069.6 22608.7 10779.1 3156.23 66235.5 4776.24 3988.64 12361.7 12482.9 9839.92 25047.4 1790.37 93135.5 29609.4 521.034 33750.6 9655.47 13008.2 2208.15 46013.1 4290.18 9519.92 3791.26 24755.2 5014.99 3412.53 2572.57 7487.46 2673.3 5368.2 78762.2 5427.13 42054.3 29939.5 10289.1 38562.9 5232.31 1001.41 3905.59 47900.2 11728.5 27758.1 4648.01 10804 3240.68 1203.23 6536.78 3919.02 12532.7 15933.6 9553.76 2053.25 27874.2 5539.94 5302.18 7336.42 891.343 5915.25 29896.5 19003.8 3685.71 4061.84 1894.63 847.673 963.079 6127.45 7143.77 4374.67 27340.5 16724 21643.9 3682.71 27599.3 2011.48 2143.39 1716.84 11184.1 58984.4 86492 3062.06 16185.4 347.861 48723.7 10033.4 3247.99 9061.1 13437.7 129.154 36143.7 5602.08 60363 43090.1 3881.18 3559.73 12500.3 4020.29 9448.64 6244.2 3206.75 12370.2 1868.45 3166.51 29745.7 12078.6 4070.31 14099.7 1341.22 1523.25 1106.1 2822.2 4271.5 19695.3 1115.86 4401.36 5137.66 7453.15 4730.19 5079.64 3850.71 1902.24 256.509 1433.86 48080.9 952.086 3457.06 771.375 9445.57 1526.43 1961.63 3571.94 5081.29 8960.06 42533.7 21839.2 6235.53 38003.7 47859.1 1392.21 7614.73 12544.3 32770.7 33995.4 23672 4364.98 11408.5 28278.1 12209.8 19892.5 16923.5 19632.4 10336.8 72405.6 13104.8 62155.4 16330.2 45696.6 15989.5 16162 2423.79 13106.6 59056.1 40354.3 23047.5 4692.11 51721 3651.6 8494.08 21452.5 21314.8 20578.6 8752.13 78071 19644.4 20755.6 2113.28 1295.68 744.795 7061.93 13797 12959.3 65049.6 6698.59 22336.2 49853.6 68230.3 1432.79 77322.6 7940.22 29867 57773.3 46125.1 2504.38 47453.2 24965.5 49235.4 67270.8 lithocholic acid 10719 2298.38 9323.26 7920.26 10481.8 16.2067 0 5879.86 4716.66 1992.89 4910.32 7773.91 5064.26 4849.66 8927.44 10078.6 8506.14 5135.56 0 4875.52 7441.56 14.483 5001.76 8052.08 7325.53 6125.63 7913.98 5737.49 7259.87 7560.23 10721 1111.71 6644.61 8982.47 7308.22 6229.21 4407.04 3590.66 9121 7995.8 7235.64 6713.5 7737.51 6843.42 18.2031 9478.59 9181.46 0 57.914 13.6383 120.597 6898.03 6064.52 3040.63 34.644 13564.4 11.0574 1528.46 14132.6 8798.5 18.0934 4483.51 13487 4673.26 5524.68 6405.46 8227.94 6962.39 27.5764 4790.48 8314.27 1248.04 7834.26 5103.26 13424 0 4727.06 16856.4 7945.84 174.896 11709.8 7790.69 12663.8 9015.19 418.119 44.0863 0 38.2858 66.043 28.1954 5325.11 9769.05 7463.8 10604.9 6911.29 460.497 10214.1 5558.7 29.5144 5317.96 3995.38 3333.34 3598.83 3988.59 5905.84 9262.66 1280.76 49.6359 26.1743 345.963 5711.95 15.5107 2310.64 6104.43 7747.48 1316.94 5922.14 5780.11 8452.28 6396.8 13106.9 6295.71 7422.26 6150.95 5106.25 8703.37 4631.39 111.252 0 25.3252 39.8724 304.895 106.826 8612.67 94.1916 3336.06 3561.85 0 6150.56 226.42 431.02 5717 2416.38 8775.01 17.7649 9810.2 532.013 7455.24 5278.23 66.404 2922.59 3551.71 8654.45 7135.81 5810.56 8163.16 7876.45 3164.94 11609.2 10018.8 9060.28 10199.1 11534.9 12143.6 7626.57 12311.8 9813.78 11936.1 4008.98 6798.59 8149.37 8328.59 8313.11 692.197 10125.6 3933.58 9657.33 90.7491 5711.33 2015.58 6901.54 10049.4 2066.65 8901.89 5987.25 11.5018 5562.97 42.846 5484.54 7119.63 1232.95 8508.64 3634.22 0 6822.31 2532.21 195.851 7021.24 9217.96 3853.09 29.484 9402.6 10981.9 7369.37 2311.86 1249.07 9573.77 10558.4 5864.9 14280.8 2477.83 6320.1 7213.47 4445.43 9.29291 7212.59 8355.22 281.586 5887.3 3320.53 lysoPC(O-18:0) 22.9004 0 979.131 10.4078 0 15.4411 113.864 0 7.87893 14.1638 173.216 0 28.9321 0 0 0 0 0 9.87034 156.854 0 255.466 44.0029 85.8552 17.9064 23.4137 0 0 0 0 0 5247.35 0 30.2343 0 0 0 0 0 0 15.9712 0 244.275 238.524 0 9.07355 0 32.7729 26.3411 0 4904.95 0 6732.55 1368.15 2488.64 0 383.861 1590.28 0 0 614.192 26.1949 0 74.8088 0 0 31.7325 35.326 3235.06 0 179.89 164.126 0 64.169 22.6726 5236.7 13.9443 0 0 7774.81 0 890.378 0 10.6776 7153.72 225.973 19.2716 1908.98 6.97552 1531.87 37.2441 15.0829 43.2065 59.2794 0 12346.5 55.8412 88.0354 55.0621 0 31.0561 87.2727 0 62.4419 0 123.952 147.681 329.679 58.5171 53.5095 0 183.427 0 14.027 158.364 0 228.537 37.3275 0 204.917 0 0 0 160.738 45.6007 0 0 2426.14 4072.73 495.119 104.779 737.071 261.63 600.107 21.0384 62.4615 43.3385 238.626 1421.88 2059.74 55.9314 0 2487.31 19.393 1061.3 17.99 657.262 0 105.052 88.2221 97.9126 70.2138 0 61.0698 0 0 15.1651 0 54.2657 0 0 11.8688 30.6822 200.815 0 0 37.5871 13.472 0 24.8545 8.45464 0 0 0 18.0327 6.93509 0 87.2209 22.5882 70.5499 65.2245 31.3828 66.0279 0 0 24.8786 23.848 6049.04 10.0335 11.3993 1917.05 0 31.0913 287.48 80.5769 844.779 274.793 0 32.0359 100.571 72.3871 16.3705 0 216.509 101.919 58.9556 0 75.8581 16.2285 52.2359 866.579 12.7188 17.7878 28.7396 621.908 44.4028 100.67 1293.38 0 65.9779 maslinic acid 62.4388 1053.42 58.4696 34.1667 648.341 43.1086 150.103 24.8254 23.2059 5.92204 232.436 17.7135 58.4182 14.5423 80.9272 51.4698 180.496 83.2925 467.447 31.4649 0 96.0828 49.5058 55.0183 54.9233 490.274 1515.98 13.9761 29.4444 10.9992 97.9227 65.4258 326.624 425.58 314.873 66.6002 16.6044 125.291 835.792 0 2629.27 770.241 49.525 9.45352 0 19.8444 1367.56 0 0 12.4556 18.5963 67.8283 19.1212 34.9878 0 30.4156 66.1052 21.9399 46.8047 140.149 0 15.565 14.6736 19.2149 0 87.3674 223.859 140.948 0 76.1788 8.92231 285.997 114.875 378.21 22.6413 0 36.0162 0 26.5301 0 161.242 1049.31 543.497 97.7172 0 0 0 48.6371 5.7776 0 172.53 77.3444 1262.5 113.013 33.4729 0 34.3241 637.29 26.0744 174.989 45.4828 6.20802 30.7672 103.657 106.341 0 28.346 83.7294 48.6138 40.4777 109.172 0 143.204 1311.58 172.453 0 278.812 13.1701 104.038 0 1070.04 3185.19 278.159 199.215 31.2802 53.3086 1739.17 79.1444 0 0 0 0 246.502 14.6365 41.7887 0 0 84.8504 9.67398 0 10.8304 49.3334 0 21.9344 0 90.4067 0 101.021 178.496 151.406 0 0 0 76.6482 49.7617 3319.04 275.016 1844.59 227.101 195.188 200.325 155.575 135.361 1128.45 0 27.1314 35.3575 64.0724 82.6056 416.043 36.6685 0 925.565 14.6087 40.4711 247.081 250.918 134.2 132.918 118.819 15.0962 914.78 404.727 460.846 170.961 159.669 492.461 0 69.1025 33.4158 156.322 75.4829 38.4779 0 71.8798 27.9611 23.4771 401.099 21.7067 0 50.4736 8.83801 402.992 93.115 18.0805 2938.52 1150.26 103.037 222.445 6945.71 16.9436 13.6262 15.4686 127.831 11.4075 164.417 35.94 1449.99 323.008 53.4481 myristic acid 90.7895 38.2314 67.5632 414.545 52.7557 83.6998 87.1946 22.8744 15.0712 35.2854 22.6705 30.7474 65.3963 21.4595 36.9947 35.5479 39.765 22.6862 216.917 16.0875 29.696 212.942 52.4721 43.7809 314.791 42.2617 28.6132 35.869 28.6644 23.0548 71.2201 21.6767 76.7142 40.2911 35.1657 34.3442 39.422 19.2857 41.4752 28.5629 20.801 48.8888 44.8968 19.2777 284.717 121.548 61.1846 42.6316 107.416 27.4486 29.851 73.7232 21.7477 33.6259 394.761 225.996 56.2118 24.1345 247.206 451.176 121.763 15.7217 43.7857 30.1809 27.4556 15.2214 67.0807 58.0443 138.699 13.1571 91.5032 20.4315 37.0102 51.7121 133.044 0 21.8572 98.6311 14.8988 40.2521 94.8792 66.9571 78.1981 21.921 55.5349 438.761 57.2609 20.6307 14.6141 58.4188 47.555 124.205 36.9813 231.869 38.0156 46.3858 29.6578 726.642 53.9982 40.5658 15.1207 2170.08 209.049 280.808 99.5613 22.9092 287.316 78.2363 3036.17 132.77 62.9059 157.84 125.687 134.647 354.872 552.398 96.8118 150.404 119.991 194.96 25.6997 22.0918 41.6537 148.195 31.5346 99.6595 100.14 54.2785 56.1152 61.0213 77.6405 31.2968 28.4986 561.428 178.145 31.7591 36.3789 40.1732 288.472 39.136 22.7463 186.434 25.6385 1012.96 44.9985 216.967 52.4297 71.4692 1189.74 161.895 21.1671 164.045 0 106.685 84.2834 1539.75 282.499 48.8461 101.145 36.669 29.9951 33.9379 58.0921 75.7585 90.1104 72.8141 46.8291 57.6862 50.143 39.7525 56.5845 62.196 60.4697 30.6275 33.7555 61.3163 52.7557 24.1441 250.921 242.849 397.2 78.4135 24.5491 39.2575 80.2061 23.9051 105.898 87.8426 30.8304 122.224 81.0966 203.191 179.317 45.1658 47.0287 33.3351 28.0552 53.4657 20.8299 31.394 9.88129 72.8947 149.893 42.4572 31.405 595.344 40.4887 90.9737 109.387 46.462 51.1064 40.8483 91.6586 414.829 430.866 46.6359 51.8313 58.4393 35.7021 36.1039 nervonic acid 177.954 0 31.4151 79.5839 33.3968 11.3391 0 72.6215 0 0 10.4441 16.8145 48.2542 49.7551 0 0 0 16.5463 0 9.54886 53.3461 9.38479 0 0 47.3873 23.5089 0 0 0 0 0 0 35.9037 0 25.3174 11.1396 0 16.2319 10.0238 0 0 42.8485 0 15.4093 60.1545 0 0 0 29.4738 62.809 0 65.279 11.7649 0 0 80.1434 0 23.6949 33.1323 45.0889 0 0 11.4003 17.6706 23.3489 0 0 0 0 31.7861 12.632 0 58.5681 60.5408 10.9388 319.199 30.8143 13.0291 16.2981 43.4874 20.7487 0 0 0 0 0 0 39.0898 0 24.0951 0 19.9205 0 13.1269 0 0 0 47.9469 0 0 19.3 6.59764 34.7777 0 40.4824 46.5678 0 69.1946 34.5443 42.8082 56.4092 42.8075 63.2333 17.5916 28.3303 14.533 35.1195 26.7186 73.0715 43.3195 55.4189 22.1611 85.4743 369.866 28.1881 119.163 46.4575 0 29.6788 31.6362 0 27.6737 0 132.319 34.367 22.5315 82.4861 27.2613 59.7545 0 0 77.3844 22.8382 25.6184 30.8306 36.8914 0 145.523 40.7951 17.7327 18.9427 107.747 0 37.7355 0 0 23.529 13.16 47.459 0 0 0 12.305 16.0081 0 31.6183 27.2324 43.8664 17.7379 0 0 0 15.3633 9.23385 23.6434 7.78678 0 0 0 28.6851 54.0118 0 0 0 0 0 0 15.3106 0 0 0 13.7462 0 0 31.9708 36.7364 0 44.5434 10.6825 7.83848 0 0 0 23.8187 0 16.4495 0 10.4126 7.56015 0 0 5.51302 0 25.6721 36.2748 76.9343 0 0 45.2921 0 oleanolic acid 102.253 205.356 267.748 40.6278 208.849 12.8464 32.2321 26.8298 235.454 212.813 39.9494 31.2776 176.729 87.887 416.783 253.863 57.0619 69.6194 283.313 13.624 13.8177 35.9683 277.38 332.956 154.858 131.627 371.846 20.4837 293.067 136.209 242.331 0 321.457 197.232 151.31 83.0916 143.471 42.8755 332.984 135.511 273.612 547.401 0 303.337 49.9318 17.0048 393.558 733.442 0 0 0 499.864 0 0 0 78.0744 0 255.262 87.432 368.853 144.4 69.8191 0 21.4203 0 409.142 403.89 168.127 0 105.43 0 167.597 201.402 381.983 147.105 0 13.0683 0 50.9499 0 243.312 375.505 260.172 1127.9 0 0 26.9911 25.8578 99.7615 0 139.889 94.7521 530.368 227.583 23.2184 0 11.31 105.922 158.616 275.467 222.616 95.749 36.7011 82.0508 292.936 21.5461 1524.73 729.615 149.142 31.9625 217.545 0 354.018 309.122 73.5556 0 275.57 77.1098 216.634 277.935 491.466 334.304 116.864 191.044 16.5534 37.9598 253.083 47.5968 20.1542 0 0 0 0 27.2414 88.6146 439.477 122.335 0 0 0 24.0472 68.187 0 176.271 0 349.048 2146.66 215.287 66.9544 29.258 57.6019 0 0 0 1011.33 467.798 256.327 304.123 453.893 304.173 341.383 297.421 350.48 187.837 371.035 285.151 63.791 304.655 336.831 292.162 93.7457 16.4612 392.444 35.6678 36.6297 568.747 443.955 355.057 423.499 133.428 81.2215 336.838 241.172 402.253 205.627 1011.83 420.939 157.794 392.151 525.805 197.791 227.825 178.336 0 66.1908 342.033 17.5883 387.344 22.2839 101.218 43.4219 246.757 316.46 94.8554 59.6999 311.484 428.444 239.599 178.28 391.619 509.205 12.2763 17.8612 227.837 268.373 145.208 451.706 206.38 206.468 34.5551 oleic acid 10711.4 65958.3 5691.99 5892.4 51430.9 16767.7 13799.9 834.895 5511.65 10568.9 32645.2 8492.94 70113.2 18586.4 15190.8 13923.1 1059.17 2900.07 24470 2079.02 31640.6 14819.3 25159.9 3087.5 25227.6 20425.1 19611.3 1908.13 34293.5 2257.88 8058.95 28922.2 14621.8 81785.8 11896.9 1403.96 79303.9 38008.6 337.887 44447 27494.4 11221.7 2415.87 42137.1 11019.1 8968.67 5889.25 32361.4 3271.55 8505.97 2710.03 18055.4 4077.39 29790.4 37178.6 12250.5 76506.6 35489.1 13062.5 35477 3682.51 757.895 7087.34 28351.1 17367.1 16339.1 16883.8 16834.4 2574.66 541.422 3974.93 744.289 14880 8189.55 13836.7 1245.09 8289.81 3258.29 4134.58 7038.57 1316.48 10208.7 17533.4 30066.4 3530.44 18303 2567.71 804.489 863.317 3953.28 9735.62 26249.7 64320 11871.4 27813.2 6940.51 3154.17 2141.21 1061.46 645.581 4244.95 61270.7 77198.2 5802.21 43199.8 172.89 71590.9 2393.33 6213.32 9605.53 35982.5 289.36 73092.9 9642.11 24904.6 51107.9 23482 2697.63 31910.9 3847.51 14301.3 19002.6 6005.61 10203.1 1331.44 14078.1 56439.2 19928.1 6246.68 7144.13 420.423 819.024 623.014 5140.81 6450.19 9901.62 1802.71 9587.31 7389.13 4946.29 4537.12 6553.2 4682.73 18409.3 513.207 4774.12 97109.8 1526.22 732.795 1761.82 61993.2 888.291 1670.27 2807.45 10971.1 32052.3 18811.4 16924.4 23174.2 29702.9 30709.8 1807.23 2998.22 15891.3 37077.6 27494.5 20037.2 10423.7 57153.7 5205.67 30999.2 10038.1 37206.1 26213.9 27427.7 61477.9 43690.2 56743.5 14383.5 53638.7 66525.4 29808.4 708.809 11882 58455 19305 25882.1 6869.18 42411.6 3815.8 11816.6 39343.7 6313.3 94609 4153.1 70652.7 16055.3 18152.3 1745.37 603.061 227.449 2349.98 9024.49 1334.38 56967.8 43904.3 35665.8 33612.1 50704.9 15967.3 35037.8 3437.59 15212.6 51014.2 48072.4 8968.56 42633.1 77056.4 81465.6 31745.4 oxymetazoline 20.4309 49.0339 115.706 0 0 0 0 0 0 0 0 16.7896 83.8371 10.6778 0 332.701 131.163 20.968 0 0 31.3662 0 279.891 98.3754 103.083 0 0 351.021 183.563 58.6052 60.78 0 347.577 0 199.114 99.1973 15.1731 0 235.586 106.983 0 220.025 0 0 0 0 402.472 0 0 0 0 86.5799 0 0 0 153.331 0 0 78.1372 187.097 0 31.2424 0 5.852 0 82.729 173.632 77.8056 0 30.2627 0 0 7.49458 0 0 0 0 0 0 0 352.754 33.5549 295.627 181.475 0 0 0 0 0 0 0 332.379 65.3338 0 0 0 0 125.185 0 0 0 0 97.0144 31.0949 274.515 58.3577 0 0 0 0 96.9372 0 113.665 133.314 93.1344 0 132.322 21.4207 75.3601 155.407 112.804 132.361 0 36.5982 18.184 256.434 53.2242 0 0 0 0 0 0 0 0 0 15.5608 0 0 0 0 141.1 23.5875 384.969 0 284.691 0 152.759 0 0 0 0 0 0 26.5319 39.5684 56.0171 0 109.046 73.5496 95.4505 59.8801 61.2786 24.9359 33.3057 0 64.6436 93.868 0 27.0673 36.2296 111.561 34.1327 0 27.797 29.718 48.7399 0 19.3513 0 35.229 62.9202 0 0 0 0 17.0024 49.1293 0 142.843 96.3139 30.2223 0 0 18.2921 0 0 0 0 0 0 0 20.9549 83.7835 25.4933 0 13.8303 86.2117 0 119.559 31.3689 0 0 0 0 45.1996 0 0 0 0 palmitic acid 3874.95 3593.28 1623.7 12529.5 2175.52 1758.2 506.447 1132.61 351.149 1359.78 1075.41 424.132 5813.66 924.898 1754.36 1022.88 446.323 293.001 1066.71 319.523 2027.29 2429.92 1562.49 397.238 9333.61 1045.1 384.05 555.468 1324.3 167.15 527.856 1466.52 905.959 950.542 800.004 226.794 4902.07 1007.88 234.205 580.773 1104.9 2084.26 819.913 1702.26 5700.08 628.395 859.229 928.634 543.715 1479.69 370.369 3180.89 350.835 1009.38 1983.08 8755.06 2931.05 1393.65 5124.58 4530.19 1369.41 195.959 404.157 1643.5 1683 691.611 973.417 1055.02 3580.43 509.667 1359.43 371.51 1291.49 880.23 1928.03 237.768 754.27 910.623 437.624 639.486 1869.51 724.292 1001.83 324.627 1187.99 9674.47 1283.57 795.26 188.746 1098.98 573.023 1861.91 839.066 1490.41 1325.2 599.623 762.843 3482.89 482.345 706.061 744.677 10784.6 8492.33 6384.37 5404.65 1898.4 6253.29 1304.65 9644.6 6660.03 6137.43 2417.66 8293.7 3722.2 9759.14 7218.53 4153.05 2379.71 7847.23 4315.2 1031.57 1358.83 1040.18 4373.71 2257.04 7533.48 8136.04 1061.34 2247.34 1985.17 1499.37 789.194 134.923 7940.59 3727.9 2641.21 1522.12 574.345 11806.6 612.995 652.159 6644.78 2162.41 4828.03 1467 7380.91 2163.09 2134.47 1012.24 4587.63 6813.22 1373.63 103.31 2678.13 971.861 3486.45 1361.2 1301.54 1869.96 1136.94 1314.45 392.287 947.684 1079.19 909.616 2787.29 1278.18 1441.81 1911.92 547.877 625.726 737.159 2041.19 673.739 599.954 3724.79 991.391 1690.8 1711.26 9842.88 5792.63 990.077 219.745 900.339 1911.9 679.521 1229.12 1845.59 1681.72 1053.55 1734.57 1101.84 994.647 1559.99 801.22 3199.74 480.236 1887.56 301.357 580.021 44.2908 1202.42 934.737 943.231 1721.27 3945.23 570.143 1341.69 2551.36 1628.94 2011.47 633.719 359.153 5600.06 8024.67 1891.44 1410.93 3083.21 3521.4 1632.31 palmitoleic acid 111.672 105.316 25.4388 120.333 156.4 545.272 0 49.7691 34.1384 52.814 316.344 40.8009 161.515 49.415 27.4559 16.883 0 0 43.125 21.9966 69.4689 341.814 96.3901 65.9954 64.947 40.4245 68.6345 17.6576 30.3321 78.7898 44.7666 75.2499 37.311 82.7225 36.244 31.8675 978.483 70.0341 0 82.982 292.955 59.7782 44.3717 44.8644 127.778 199.438 29.8704 79.4966 0 193.933 39.9773 126.518 126.179 1551.03 290.06 96.3533 526.726 58.2919 22.3267 104.91 199.453 49.3564 315.209 170.359 34.8476 45.7884 28.5721 37.0946 44.4585 14.9564 531.052 0 85.1127 52.9352 100.298 0 50.2637 122.152 33.282 56.6505 20.7346 176.61 24.1909 34.9606 33.9423 231.403 52.2518 0 15.1722 72.8486 29.2883 89.814 52.2075 143.761 117.11 29.435 24.3298 0 28.0919 0 30.6609 1243.85 130.068 189.022 137.853 0 51.8629 72.9647 56.0806 259.117 23.1685 45.6949 328.045 1003.07 73.2523 411.967 169.795 63.3695 54.7876 266.39 0 30.7631 21.5943 109.551 46.2179 59.823 141.754 49.8212 229.385 25.2708 0 68.5608 0 174.673 132.717 40.6219 31.3904 85.8465 58.7549 0 27.5617 23.7505 51.4504 0 0 0 156.5 44.6059 0 79.6245 78.0441 0 0 0 58.8677 65.6748 70.7854 88.5911 54.1588 64.1905 56.4374 22.6542 28.1985 75.0058 66.1452 45.4488 72.1632 22.9155 57.7908 33.9293 326.985 52.0022 60.2975 67.67 26.1704 77.4199 140.994 77.3507 30.6314 548.264 210.188 39.412 52.9661 120.547 108.868 77.232 49.7856 60.6704 92.9219 15.6065 205.817 49.3935 20.1875 159.748 34.3879 137.346 94.229 45.8045 12.5218 30.1843 15.9164 72.7357 25.9672 19.2154 34.0902 783.107 40.6109 44.0924 134.402 129.664 85.4631 118.749 92.2256 4552.42 670.399 246.24 116.735 1723.46 133.54 127.172 palmitoylethanolamide 97.9045 0 0 17.3871 145.036 82.7692 0 17.4063 22.0459 126.464 129.18 44.6029 0 40.2543 66.8146 0 0 26.318 47.4182 45.0515 21.2302 86.0962 0 25.2671 15.7905 31.22 62.1749 0 23.556 12.8981 0 28.4455 0 39.6795 10.0632 0 22.705 61.5635 0 59.3041 120.657 0 15.1728 67.9121 185.515 190.789 30.1095 0 22.2705 117.689 31.0689 0 57.853 19.2181 33.128 57.9591 0 57.8515 0 0 19.54 35.0303 241.802 132.65 31.7015 0 0 0 57.119 99.1826 230.177 32.2099 87.7728 37.6491 14.3951 0 112.552 140.57 291.625 19.3219 0 0 0 10.498 0 15.0879 44.8652 49.4884 52.459 31.2201 86.2186 0 13.8436 116.029 103.862 0 659.58 0 103.685 79.0444 119.737 24.539 114.05 0 29.6261 0 0 0 45.3605 207.206 0 34.46 0 0 25.866 29.5595 0 62.2339 0 22.1821 0 0 0 169.645 24.1001 0 0 26.0784 27.4606 65.2354 0 78.8498 0 127.54 45.2473 28.3725 133.339 0 47.8453 41.4065 133.445 0 82.5375 0 0 0 0 0 0 67.3638 0 0 0 0 0 0 15.2673 25.669 0 29.3891 18.9759 16.0895 0 35.8765 0 16.7215 47.0882 0 16.6213 49.0392 17.3989 0 0 181.459 27.8216 0 11.6074 56.599 19.943 10.0737 0 0 23.627 0 0 14.7466 0 0 20.5141 0 0 0 0 0 19.6747 0 108.826 49.4403 19.3423 15.3284 59.508 38.0358 0 0 0 47.563 0 71.7721 0 0 0 180.657 0 95.3844 35.121 105.178 25.8887 66.6661 10.8293 38.0278 PGE2-d4 510.501 522.567 377.795 290.373 447.188 265.217 1458.62 453.4 271.688 269.799 390.499 478.977 553.81 340.453 557.215 524.111 332.917 644.798 372.417 420.197 418.526 277.164 930.605 646.993 331.317 550.22 557.856 330.633 594.441 157.29 630.321 649.794 658.423 621.838 400.056 441.508 368.508 378.55 345.088 382.625 383.524 840.755 594.495 370.099 425.355 292.427 853.944 680.155 731.013 274.315 643.538 615.058 561.454 545.34 853.649 564.651 546.014 367.453 484.953 404.993 677.159 395.193 216.917 254.303 477.535 458.1 582.103 495.72 1165.68 390.986 344.602 587.389 331.348 718.905 428.287 5130.17 304.764 371.303 349.255 801.283 717.794 455.832 686.896 395.641 1444.75 560.97 498.397 567.083 101.264 892.072 524.535 536.895 672.194 272.797 261.905 928.723 431.839 659.448 633.257 1052.08 382.047 264.823 338.488 796.662 622.673 633.702 892.555 1341.24 588.965 323.421 567.378 724.576 795.278 438.565 518.18 471.6 413.743 277.437 370.8 355.86 675.669 377.38 730.3 480.819 550.996 602.236 417.537 752.662 737.735 609.149 1356.1 764.055 672.084 187.24 736.494 196.316 531.929 1026.1 379.786 1234.04 436.189 694.309 559.093 480.782 941.354 695.245 1503.7 641.856 912.73 515.195 599.717 1498.33 1249.94 1203.66 1085.78 524.626 362.162 280.119 622.878 433.586 412.992 575.754 415.646 457.095 514.738 649.824 557.666 488.453 391.933 623.116 307.044 572.973 494.113 258.544 527.579 307.807 501.657 358.676 558.341 219.876 548.614 288.025 450.391 581.331 461.526 364.003 455.592 678.755 316.554 526.157 601.791 617.852 366.765 714.736 355.085 372.075 366.243 440.9 276.544 219.285 392.405 271.64 582.041 471.98 572.605 410.51 615.518 381.622 241.519 477.716 641.705 181.883 310.272 236.431 290.45 589.828 552.617 369.528 346.579 298.886 phenyllactate 12571.7 7455.51 576.981 3786.68 16835.2 0 0 11054.8 33334.1 20.7759 24343.1 59.8011 140.803 521.237 43162.4 1023.25 6267.55 31800.5 29283.6 749.602 7458.02 1081.62 3438.34 11406.7 287.704 6896.02 34872 394.144 528.295 1284.93 627.451 266.25 78.6168 14037.7 855.597 22127.3 26844.8 18389.9 548.473 293.547 26425.6 790.861 25.1806 8541.49 0 4762.47 9000.6 0 8.95072 3.66189 6726.19 49617.4 0.338775 13303 8.4765 103.791 15.108 5929.06 120.205 78.5605 8.35391 5403.56 32928.7 50.5601 32007.2 137.48 77.4129 4.80672 19.2609 9979.62 60850.7 17681 6202.97 41949 38527.3 8555.43 9218.83 9719.87 6810.23 6.95844 136.663 22100.2 35.8118 12560.2 4087.29 18.7419 10371.8 351.08 16580.3 0 23115.5 126.216 664.48 32.9939 26251.9 349.064 18902.2 862.253 0 28780.7 8088.85 2858.96 148.53 7300.5 66.4266 2943.84 3036.32 0 21.797 4861.18 618.664 21.3213 150.52 322.332 175.554 1091.19 58.5211 2313.17 11993.7 210.53 211.948 606.142 17400.9 8564.24 11519.7 104.269 3148.19 0 18.0676 1.0549 0 0 0 1553.83 4.32029 4051.38 42.9422 39.2193 11277.1 22993.4 4224.75 65.8967 8943.66 3733.94 7.05378 205.569 9189.23 445.227 468.202 41736.2 84.0886 0 56390.6 3329.78 782.846 67.2997 13265.4 3480.84 30.2266 516.259 24619.5 87.5231 76.6642 899.251 526.99 63.0936 3543.25 1247.26 122.571 136906 232.184 12731.6 18222.7 19984 36364 582.258 0 11002.8 740.107 5591.55 8849.81 1260.97 21609.8 16823 31513.1 1245.11 52.4171 11170.9 13899.1 26.1375 583.264 26487.6 32216.8 0 334.628 578.003 45.8579 24339.9 16.4493 6682.51 9961.13 44569.9 283.011 57.6435 72929.3 12904.6 143.248 1378 170.446 71.3596 307.703 8430.24 56.4205 573.554 0 85.4604 235.167 20651.3 180.993 30589.5 p-hydroxyphenylacetate 70.2521 18.3243 73.1743 0 0 46.5213 0 142.781 147.105 253.882 562.644 48.0573 19.8324 15.0686 136.45 37.3038 43.5131 164.459 400.156 156.867 13.1313 3029.77 142.796 362.632 25.5816 73.7794 72.5932 41.7594 48.868 55.6976 53.609 0 23.0886 129.121 112.465 40.1692 31.5396 0 32.3274 132.352 115.567 67.0646 786.712 20.1984 1339.96 151.027 21.5616 1340.52 258.45 965.27 116.41 37.761 568.296 153.623 162.296 0 0 1379.9 0 0 107.607 0 31.2933 17.113 50.5812 20.1701 56.0371 27.8083 75.0294 0 151.226 189.568 31.593 249.655 130.656 0 80.8211 1235.71 836.505 51.8001 0 19.1824 83.5897 905.61 85.9702 0 825.638 1614.37 2141.52 95.8195 81.5116 17.5818 33.8823 792.247 51.7086 461.138 96.1534 29.4066 78.0714 1746.79 3082.14 0 0 0 0 34.9486 0 0 100.237 747.362 0 0 599.055 0 0 192.173 0 0 0 0 18.8206 0 134.168 15.0929 85.3294 0 126.914 51.4283 648.72 665.089 61.137 970.455 0 20.069 49.5032 170.19 265.664 0 22.128 26.0209 56.0331 0 149.271 0 810.226 150.814 1253.68 26.1767 0 40.2974 104.474 112.827 278.081 107.662 37.1024 37.2546 82.9462 24.9233 39.2837 77.0645 99.7607 46.6764 21.9548 57.6897 103.246 129.953 72.4715 104.559 63.1975 317.159 0 116.598 0 2453.35 21.5315 19.5543 66.1887 116.97 158.057 63.1236 49.1343 18.8728 334.84 76.4058 68.7235 1194.14 114.402 824.459 28.464 160.99 555.357 425.779 105.404 0 192.633 162.517 0 2930.24 27.9763 2259.89 751.974 123.993 96.16 152.882 503.935 1014.73 179.787 68.2956 0 23.5272 202.319 16.165 18.3514 18.6551 110.303 93.7707 477.748 274.305 31.108 64.7326 sebacate 522.999 105.984 1345.28 75.2027 267.374 10.2746 39.7222 198.322 438.091 85.9976 91.5308 492.906 155.363 64.1162 436.112 1651.48 778.249 168.163 107.537 76.9934 699.312 110.444 1113.38 427.229 2198.85 238.39 509.614 3827.87 673.591 701.408 1362.96 89.4881 7201.69 759.259 1252.25 1542.82 351.5 165.505 2682.5 1092.89 803.43 1346.49 858.178 366.431 105.003 2744.77 2202.66 215.449 50.1914 194.294 141.352 361.196 258.338 174.082 68.2706 856.411 27.5536 137.551 122.307 1326.78 45.6897 360.796 91.7896 421.213 426.609 1679.83 2463.25 253.121 1686.71 561.904 321.761 226.124 298.643 617.45 628.816 0 151.169 209.918 264.458 29.6482 4181.54 333.45 2665.04 622.098 156.65 19.4883 55.9247 100.353 144.877 30.0141 311.227 1147.66 1674.18 151.017 183.439 38.9673 1546.16 895.463 70.3513 174.448 1168.4 65.3167 465.487 214.562 2625.53 496.835 141.38 46.592 59.4092 190.239 1440.08 19.6068 246.235 1503.8 379.312 94.1937 485.496 293.628 406.652 637.014 278.824 1540.79 266.667 586.768 621.753 1097.6 129.196 47.0546 39.8918 163.487 35.507 43.9711 42.7718 45.2267 23.9241 5079.56 449.244 146.621 105.886 728.733 80.4023 2828.66 177.118 3113.01 64.6751 684.697 109.728 9274.09 90.1151 73.0102 140.356 121.397 225.831 139.387 581.549 1429.36 1061.07 802.913 617.287 1292.79 1136.49 1912.17 1501.29 1476.39 1534.81 383.428 461.844 818.874 824.389 283.347 845.725 1619.62 2590.15 365.871 139.817 926.27 460.948 167.358 133.34 189.743 138.498 2732.33 98.063 150.741 380.463 109.584 149.197 191.37 447.284 211.601 107.702 190.802 209.28 49.7501 255.121 45.3565 46.9213 420.452 64.0819 36.6223 420.702 206.554 543.136 101.252 154.646 364.128 435.355 492.534 226.941 471.441 0 85.6806 1546.47 197.632 62.6491 430.5 974.272 252.174 776.683 187.956 stearic acid 3378.47 8989.03 1999.75 6824.79 990.142 1693.3 264.907 1302.67 131.892 651.701 223.754 169.065 12977.3 1650.2 426.906 593.782 380.258 76.9657 453.889 90.9399 705.421 1315.6 264.633 140.096 11305.1 300.761 152.84 435.486 1011.06 35.0869 387.478 853.137 1215.21 340.013 274.951 151.31 1668.8 621.799 194.002 37.7201 171.59 7618.2 369.489 288.265 4461.26 103.42 514.287 248.002 512.369 905.599 188.207 12121.4 281.271 111.48 421.371 9375.61 1264.19 313.471 10213.7 2791.53 916.562 79.9895 71.9998 346.574 3244.64 190.52 1006.58 805.265 5891.39 173.605 524.639 348.607 1292.97 433.674 1289.06 337.187 426.969 299.01 115.552 463.63 2653.7 81.9054 870.9 41.0164 2404.57 12469.2 468.597 4657.17 56.7348 374.812 146.612 2257.58 237.29 441.548 354.462 985.302 160.946 6208.7 253.603 356.618 84.6163 4371.62 5810.07 6675.38 15608.5 9733.21 2626.16 564.085 16081.3 7415.4 14884.8 5184.08 17011.5 8185.6 21061.5 8875.83 15324 2577.52 13798.1 6051.79 3194.53 7723.01 1741.51 4552.57 6653.93 19975.5 13971.2 398.565 1397.67 1391.27 2243.37 452.158 195.863 11384.4 12463.1 3523.18 3617.63 323.73 17015.6 79.8688 151.971 17796.5 4286.74 17296 1775.62 25137.6 426.028 14472.5 1004.62 7863.01 9666.92 1126.78 42.1714 2321.62 396.183 5615.52 333.801 1165.98 1456.59 827.668 1797.38 330.819 1731.38 1407.82 282.428 788.592 553.639 831.263 584.915 84.0794 116.239 208.76 3685.28 82.6941 235.644 2088.94 524.712 330.812 840.717 5330.87 7027.37 469.493 74.6964 158.463 530.287 149.925 419.013 1079.84 290.912 244.758 759.625 246.288 294.221 190.311 255.357 1780.62 173.239 248.08 193.965 231.662 10.7926 139.045 521.576 1022.91 348.902 870.799 118.925 1232.34 702.564 698.007 1054.06 265.506 43.9099 1506.62 2001.11 2401.26 204.801 410.809 456.48 501.627 taurochenodesoxycholic acid 26.4609 20.8145 0 29.9669 15.5281 376.405 130397 261.148 91.9393 202.929 123.494 149.971 584.385 178.571 150.424 31.2756 0 131.533 93.1832 1626.11 0 509.143 202.919 115.171 68.3103 32.7139 70.6824 16.5282 89.3371 18.974 37.3464 163.846 0 36.6919 15.717 50.8802 21.6152 52.3079 37.2278 29.3374 71.9926 60.7821 58.4818 739.248 204.895 0 27.1923 20860.8 65100.1 939.205 139.654 40.6672 49.1636 0 377.256 42.3918 55044.4 164.867 20.2384 52.7074 475.699 28.6895 1951.86 0 27.1708 184.307 0 27.7644 166.994 0 131.717 1835.42 16.8457 1105.28 66.1125 0 0 0 12.5177 495.758 37.9162 179.822 19.7923 20.6415 45.7509 28288.2 177.932 8420.89 406.631 84196.5 554.103 29.6278 73.1243 34673.4 178.244 356.553 241.02 0 150809 1141.02 697.606 44.1168 108.14 884.606 31.8386 0 9553.17 236557 209.678 53.3965 180.273 542.217 101.592 91.0789 36.3048 21.4885 94.1651 93.2099 0 177.296 24.836 66.5419 357.984 13.9689 0 24.095 54.4845 2298.4 1318.85 319.275 7631.24 2561.21 1381.25 0 433.549 72.9537 32.0122 104656 52.1535 8567.38 340.896 33.6716 13.6723 0 48.9518 52.0839 452.268 77.0067 2080.02 4287.57 0 0 616.761 2042.71 64.8091 32.0073 0 0 70.0808 27.3962 42.3243 0 21.8228 18.8499 14.3603 251.728 26.3047 14.8322 40.4979 114.784 0 24.2947 0 14.448 1216.67 37.4382 38.6362 5017.18 63.0922 2257.11 0 26.854 355.252 23.1751 21.0857 34432.1 18.8643 71.5307 22.2601 41.121 0 75.9854 87.5874 49578.7 33.1869 0 3035.32 27.8285 0 63.3378 1961.13 750.072 164.137 5.13547 51.7179 31.7017 1664.31 23.6884 0 38.8657 46.6366 0 232.711 0 43.1335 43.763 42.7467 140.772 15.5502 327.071 taurodeoxycholic acid 1478.14 33.0416 62.0994 319.145 0 7.54341 0 316.531 603.874 240.357 238.364 775.277 192.823 206.642 638.932 0 30.674 409.761 0 1628.67 524.579 0 55.5742 101.254 37.0204 26.4848 41.3952 23.1923 914.056 31.7154 23.8118 102.284 0 0 12.4796 707.566 523.115 16.3144 101.499 19.9142 1947.66 0 156.973 1194.4 53.945 12.3052 41.2812 0 0 0 0 0 813.537 124.557 0 136.237 0 62.4306 37.4108 19.4645 0 27.1085 26252.5 8.03531 0 22.1381 18.5752 22.976 0 12.2354 1221.73 2339.87 953.622 361.938 328.32 0 14.4929 28.9786 441.895 60.6728 0 3491.39 26.3264 29.8376 0 0 0 277.813 7.67695 0 354.726 0 57.5739 52130.4 2869.75 72.4105 2556.88 0 0 882.913 868.615 22.5602 86.7636 115.972 22.468 0 2691.18 0 0 8.6506 305.028 0 25.7898 265.938 35.2 85.0243 10.1529 23.7649 24.4969 97.894 0 26.4011 773.152 41.2141 0 18.2981 218.761 315.244 0 0 0 78.0025 229.998 9.02505 4271.78 20.9375 13.6209 0 23.6642 837.726 107.145 32.7128 9.18287 0 0 61.2177 59.3565 552.598 4815.27 39.8697 0 0 228.62 777.653 0 0 0 13.8649 0 21.0162 19.3876 15.8623 17.9227 0 21.9834 3311.38 55.6228 0 32.992 51.7966 0 20.7691 0 9.05722 827.875 26.7701 45.2837 0 177.136 217.014 0 23.8139 1937.94 49.996 0 0 133.356 0 26.0677 278.991 11.4253 158.296 676.594 0 63.0132 0 298.243 2693.67 16.8362 1049.9 0 348.929 67.9274 18.7194 43.0061 8.49394 600.934 38.8286 66.0734 43.8093 30.4203 63.8418 2194.81 6.36106 0 24.5715 38.1051 30.4399 529.103 530.02 taurohyodeoxycholate/ tauroursodeoxycholate 0 0 0 43.2676 10.3106 208.045 1619.48 52.8553 40.7437 84.702 0 46.3606 173.001 30.4079 0 0 0 133.039 17.0693 251.194 0 0 0 0 0 0 0 0 0 0 0 45.7379 0 0 0 0 0 0 0 0 0 0 0 59.3137 40.0793 0 0 526.134 343.418 345.336 25.3988 0 16.3705 0 0 0 90.6023 25.9558 0 126.306 0 12.9183 103.331 0 0 0 0 0 0 0 37.1029 1889.76 44.2663 255.455 0 0 21.9955 0 0 103.391 0 59.1962 0 0 0 74187 0 2769.13 591.32 115.682 92.1869 0 0 2637.15 170.343 110.799 66.8612 0 379.557 303.067 725.915 0 0 0 0 0 238.49 177.542 34.1596 16.0999 0 77.6304 0 0 0 0 0 26.2782 0 0 0 0 0 0 0 0 0 185.931 0 27.9765 28777.4 87.6274 371.014 0 63.1676 20.4783 0 592.666 0 988.265 75.2567 0 0 0 0 0 0 0 210.049 601.329 0 80.6608 0 81.4036 22.5056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.88 0 0 493.18 0 177.883 0 0 260.848 0 0 8604.1 0 28.2903 0 0 0 0 0 31.1133 0 0 8754.17 0 7.44427 48.1241 544.41 148.017 0 0 0 0 52.434 44.9989 0 0 0 5.15502 32.6319 0 0 0 0 27.9479 0 30.9087 taurolithocholic acid 445.112 0 0 365.399 0 0 54.9822 31.5552 63.5703 0 121.654 471.959 145.828 0 130.549 20.8361 0 68.4143 0 649.574 241.333 0 48.8765 41.287 0 0 0 52.5784 226.498 0 5.32481 15.4304 0 0 0 479.131 38.9755 0 15.2206 0 192.155 0 21.1146 239.106 10.1332 38.1879 0 0 18.8362 0 0 0 350.079 26.2352 0 27.3134 0 0 0 0 0 0 3854.64 0 0 0 0 0 0 25.109 200.252 114.092 192.758 214.531 295.226 0 0 0 137.912 0 0 543.294 0 0 0 0 0 0 0 71.5344 125.12 0 0 13013.7 652.837 19.804 720.864 0 20.0895 1005.45 98.093 6.24727 16.474 170.768 0 0 189.501 47.1657 0 0 44.0048 0 25.2914 70.7391 0 0 0 0 0 30.5514 0 0 394.525 0 0 0 25.8486 0 0 0 0 0 53.0129 0 0 17.6612 0 0 0 65.2369 0 0 0 0 0 0 0 217.408 619.199 0 0 50.3939 47.4554 130.129 0 54.6458 54.374 0 33.3386 0 0 0 0 23.0041 22.5686 937.403 0 15.6734 48.9583 0 0 0 0 28.1574 96.51 0 0 0 65.9455 38.2885 0 0 83.3602 0 0 11.7426 88.9963 0 0 181.614 0 54.8895 233.988 0 65.0697 0 35.6173 326.482 53.5138 82.473 0 27.0107 47.6188 0 0 0 93.5184 22.7896 0 0 35.2589 0 903.381 0 0 0 0 0 124.505 82.3536 tetradecanedioate 200.958 241.183 323.626 95.25 162.599 72.4836 446.093 157.929 88.3851 85.4319 138.245 167.76 211.255 122.633 208.661 172.513 112.825 229.836 97.9043 173.413 161.898 111.815 498.308 217.843 204.838 186.85 269.497 214.324 258.804 124.833 273.927 250.607 272.606 260.089 134.575 193.528 152.198 99.3449 202.524 148.799 138.45 359.387 239.672 127.194 147.678 63.5666 293.807 207.696 289.132 104.873 169.813 304.288 221.684 180.115 322.37 219.842 204.078 121.504 248.773 144.568 246.454 173.226 90.721 107.023 150.769 219.783 252.129 211.089 399.537 153.495 142.228 222.892 110.025 262.693 182.577 1630.43 119.697 165.037 110.376 305.762 346.194 191.838 317.33 162.095 567.832 207.311 135.223 113.341 21.4066 341.134 222.126 261.443 250.327 110.071 107.946 339.508 170.009 283.091 245.152 362.194 153.201 93.4668 159.097 347.115 308.445 220.204 297.882 497.097 225.354 133.806 177.652 170.457 287.544 202.062 184.286 195.888 190.519 152.399 167.215 145.248 229.675 180.833 292.523 160.986 149.171 232.258 186.943 153.118 235.957 196.428 553.477 296.332 267.003 138.082 295.173 64.5743 213.823 382.655 147.518 482.594 163.583 253.971 199.015 207.084 324.173 289.718 525.091 258.909 308.528 128.337 200.136 569.586 440.189 457.624 453.98 219.402 154.692 114.082 274.521 240.906 173.66 209.946 175.739 192.321 250.17 238.556 237.224 199.125 123.083 278.588 126.175 305.812 202.472 114.499 189.893 146.701 200.763 129.166 315.725 77.7465 217.828 199.683 151.508 220.969 166.416 154.778 175.084 218.649 116.506 242.752 241.581 206.454 161.376 283.069 139.775 176.193 135.462 166.012 96.7011 36.5404 157.546 133.364 228.076 149.309 237.292 151.424 328.459 123.238 125.131 182.198 212.276 64.8569 148.844 82.7963 111.459 183.129 225.776 153.542 133.041 89.8154 undecanedicarboxylic acid 409.336 464.372 630.353 215.753 378.137 175.058 869.697 278.336 333.922 234.488 266.883 484.421 452.069 274.043 472.147 421.632 282.589 486.434 292.111 306.457 329.755 221.433 822.566 438.186 664.891 433.76 617.47 482.624 567.793 270.241 547.687 491.748 627.287 476.38 379.018 489.808 308.222 255.234 419.709 327.376 360.176 964.476 442.003 236.784 310.739 186.914 628.632 435.846 550.814 190.334 471.207 634.585 363.641 431.898 567.553 414.087 358.862 240.418 416.923 432.993 416.597 316.189 269.725 239.085 349.392 604.5 484.856 431.107 788.243 278.796 273.448 383.081 263.785 707.858 591.202 3235.48 249.479 305.301 329.812 611.561 511.856 350.136 629.752 371.218 976.115 411.951 416.539 395.033 140.885 566.26 432.83 536.836 572.757 221.54 209.7 630.768 308.79 545.511 399.775 723.734 242.058 181.389 750.467 607.26 585.969 414.825 621.507 954.056 390.857 223.989 337.146 467.569 600.825 393.347 408.605 401.874 319.394 236.274 489.829 309.033 502.571 421.375 685.231 305.891 420.71 602.283 318.537 461.074 501.165 386.139 998.68 511.086 565.174 267.858 508.481 269.649 372.616 685.175 261.886 792.416 293.796 856.037 359.881 525.148 558.764 482.586 984.782 465.179 592.124 337.911 347.753 1059.42 929.984 908.176 935.548 609.172 405.669 252.773 604.027 611.27 414.767 473.567 350.23 567.724 726.713 595.768 523.405 439.652 366.771 556.7 346.703 586.558 538.859 239.052 409.704 696.353 569.774 350.051 543.83 193.867 438.958 512.098 336.45 520.736 454.18 318.871 417.221 606.093 269.428 533.957 494.122 540.934 339.817 580.799 301.022 353.478 279.652 512.932 221.284 154.513 318.702 270.993 636.815 311.53 535.392 325.332 771.528 316.808 274.758 411.063 448.527 144.138 286.833 210.492 220.884 459.396 516.165 366.445 304.555 234.278 undecanedionate 203.581 167.526 737.486 84.4193 274.743 9.06466 0 89.2059 349.51 80.2691 58.1033 498.067 302.621 81.1163 273.195 661.914 281.029 203.395 89.9327 35.2824 442.49 120.058 527.617 281.268 1464.89 257.706 617.69 1501.83 746.974 486.443 475.818 58.0269 2026.53 318.073 613.731 675.529 207.145 194.498 873.807 1879.68 304.265 601.766 238.263 132.51 42.8383 69.2913 707.422 125.372 33.7498 93.8346 57.3427 764.662 114.597 140.886 93.4924 587.333 13.4008 112.485 79.3319 644.389 23.6276 174.072 99.0657 205.034 199.25 816.109 613.278 193.268 54.6917 250.308 139.73 66.6532 137.877 560.375 485.988 297.748 100.111 154.765 254.517 0 1496.8 228.443 1025.8 482.635 100.272 0 45.7284 44.4567 121.688 18.7916 134.692 705.499 513.179 73.7168 136.836 36.7158 233.004 164.516 0 164.446 44.2253 53.4892 244.587 138.843 886.61 171.79 92.6509 48.5027 35.1465 136.032 614.364 0 246.736 709.93 452.303 135.11 196.348 68.5381 506.075 509.326 340.239 663.301 379.345 354.786 370.463 741.219 115.849 31.5709 43.8842 84.7431 0 23.9648 34.7462 29.3588 0 89.4761 255.868 84.9491 64.4211 108.528 47.5025 1243.47 86.0588 1267.96 44.0704 168.768 74.6924 585.366 44.0269 98.5796 38.9722 46.0999 270.303 86.3367 269.471 728.251 679.936 155.967 233.77 1105.84 359.035 608.81 330.876 928.927 566.165 332.562 278.386 241.587 352.286 238.087 360.635 575.487 1014.08 153.96 239.601 404.496 418.702 122.864 83.2045 74.3547 59.6417 1070.35 76.3589 237.73 468.738 16.5802 178.122 284.651 152.744 104.877 57.0192 341.808 130.703 40.5111 115.3 85.8889 19.2417 340.446 25.629 37.8473 69.5473 137.601 636.393 54.2204 148.39 90.1393 374.953 229.394 176.799 312.209 34.2306 53.1959 163.258 248.144 42.6277 294.572 198.137 145.208 220.865 169.277 urobilin 708.803 1459.86 1817.8 56.7944 21.1268 0 0 0 16.6691 0 57.4142 102.871 7355.77 122.169 25.4827 35002.6 19057 659.382 0 46.4585 1029.74 0 36594.8 19876.6 22590.5 55.1233 442.88 35114.6 33903.7 1149.56 18471.9 15.3428 24270.7 80.2181 32706.8 7372.44 16544.3 11.404 20708.1 42023.8 14.4177 17153.9 0 45.8509 0 0 40872 0 0 0 28.576 15496.1 0 701.438 0 8164.28 0 11.7039 14185 27445.2 0 490.199 10.8507 2273.09 27.7355 37319.8 30776.1 5618.66 0 2943.53 21.9031 21.3444 140.946 57.1988 10.8415 0 0 0 18.9602 0 57559.5 3117.6 29121.6 1293.39 0 0 0 0 0 0 318.297 21937.2 25803.1 0 20.7599 90.8406 29.2815 2073.35 16.9202 0 27.2124 0 13309.6 354.342 35438 105.628 69.5733 0 0 17.0005 37404.1 0 25174.3 40477.6 22991.5 18399.4 18644.2 201.142 21107.6 22349.5 35108 21991.7 463.918 1987.34 138.845 26143.4 3709.68 0 0 0 0 0 0 19.3513 118.212 52.4669 110.295 0 168.528 10.7791 20.7598 34517.4 3768.32 27483.7 0 2808.3 0 10006.8 21.4188 24.7115 62.1721 0 40.6764 1074.79 5819.66 39893.2 27403.1 389.933 38012.5 38603.1 34483 27546.4 27862.4 31289.5 25809.8 1255.61 39852.8 38160.9 101.267 23117.9 24199.4 33251.2 17906.7 22.5861 22038.9 21078 34438.4 15.2068 2027.86 0 2978.8 17990.2 24.8226 3194.67 141.029 0 655.31 4309.61 141.051 5062.15 3837.01 16261.8 12.8173 0 573.929 25.3475 18.696 23.1844 39.3197 0 13.6917 13.2809 1801.51 3702.5 4758.76 12.9103 977.933 19897.4 3170.71 28405 2670.18 0 96.2444 5598.01 0 463.048 15.767 33.6532 521.085 14.0498 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name FeatureID Method rtimes quantified m/z HMDB Adduct 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid C18-neg_Cluster_0183 C18-neg 1.28 259.0722 HMDB32102 [M-H]- 12.13-diHOME C18-neg_Cluster_0393 C18-neg 10.16 313.2383 HMDB04705 [M-H]- 13-docosenoate C18-neg_Cluster_0530 C18-neg 16.99 337.3109 HMDB02068 [M-H]- 2-hydroxyhexadecanoate C18-neg_Cluster_0219 C18-neg 13.93 271.2281 HMDB62548 [M-H]- 2-hydroxymyristic acid C18-neg_Cluster_0144 C18-neg 12.52 243.1961 HMDB02261 [M-H]- 4-hydroxystyrene C18-neg_Cluster_0004 C18-neg 2.55 119.0489 HMDB04072 [M-H]- 7-ketodeoxycholate C18-neg_Cluster_0901 C18-neg 8.6 405.2644 HMDB00391 [M-H]- 9.10-diHOME C18-neg_Cluster_0394 C18-neg 10.36 313.2385 HMDB04704 [M-H]- acesulfame C18-neg_Cluster_0025 C18-neg 1.02 161.9854 HMDB33585 [M-H]- acetytyrosine C18-neg_Cluster_0090 C18-neg 1.13 222.0765 HMDB00866 [M+H]+ adrenic acid C18-neg_Cluster_0506 C18-neg 15.06 331.2641 HMDB02226 [M-H]- alpha-linolenic acid C18-neg_Cluster_0244 C18-neg 13.76 277.2172 HMDB01388 [M-H]- alpha-muricholate C18-neg_Cluster_0927 C18-neg 8.12 407.2798 HMDB00506 [M-H]- arachidonic acid C18-neg_Cluster_0354 C18-neg 14.31 303.2329 HMDB01043 [M-H]- azelate C18-neg_Cluster_0045 C18-neg 4.48 187.0965 HMDB00784 [M-H]- carnosol C18-neg_Cluster_0486 C18-neg 10.79 329.1757 HMDB02121 [M-H]- chenodeoxycholate C18-neg_Cluster_0832 C18-neg 10.56 391.285 HMDB00518 [M-H]- cholate C18-neg_Cluster_0930 C18-neg 9.13 407.2801 HMDB00619 [M-H]- deoxycholic acid C18-neg_Cluster_0833 C18-neg 10.77 391.2855 HMDB00626 [M-H]- docosahexaenoic acid C18-neg_Cluster_0472 C18-neg 14.09 327.2326 HMDB02183 [M-H]- docosapentaenoic acid C18-neg_Cluster_0490 C18-neg 14.45 329.2486 HMDB06528 [M-H]- dodecanedioic acid C18-neg_Cluster_0111 C18-neg 8.01 229.1439 HMDB00623 [M-H]- eicosapentaenoic acid C18-neg_Cluster_0351 C18-neg 13.62 301.2172 HMDB01999 [M-H]- eicosatrienoic acid C18-neg_Cluster_0361 C18-neg 14.78 305.2485 HMDB02925 [M-H]- eicosenoate C18-neg_Cluster_0373 C18-neg 16.12 309.28 HMDB02231 [M-H]- glycodeoxycholic acid C18-neg_Cluster_1196 C18-neg 9.52 448.3067 HMDB00631 [M-H]- glycolithocholic acid C18-neg_Cluster_1081 C18-neg 10.9 432.3118 HMDB00698 [M-H]- glycoursodeoxycholic acid C18-neg_Cluster_1197 C18-neg 8.1 448.3069 HMDB00708 [M-H]- hexadecanedioic acid C18-neg_Cluster_0268 C18-neg 10.78 285.2067 HMDB00672 [M-H]- hyodeoxycholate/ursodeoxycholate C18-neg_Cluster_0830 C18-neg 9.25 391.2851 HMDB00733* [M-H]- ketodeoxycholate C18-neg_Cluster_0900 C18-neg 8.35 405.2644 HMDB00391 [M-H]- linoleic acid C18-neg_Cluster_0246 C18-neg 14.48 279.2329 HMDB00673 [M-H]- lithocholic acid C18-neg_Cluster_0731 C18-neg 12.43 375.2901 HMDB00761 [M-H]- lysoPC(O-18:0) C18-neg_Cluster_1871 C18-neg 13.94 554.3816 HMDB11149 [M+FA-H]- maslinic acid C18-neg_Cluster_1385 C18-neg 11.82 471.3475 HMDB02392 [M-H]- myristic acid C18-neg_Cluster_0107 C18-neg 14.01 227.2008 HMDB00806 [M-H]- nervonic acid C18-neg_Cluster_0672 C18-neg 17.96 365.3421 HMDB02368 [M-H]- oleanolic acid C18-neg_Cluster_1275 C18-neg 13.87 455.3528 HMDB02364 [M-H]- oleic acid C18-neg_Cluster_0250 C18-neg 15.27 281.2486 HMDB00207 [M-H]- oxymetazoline C18-neg_Cluster_0187 C18-neg 6.2 259.1813 HMDB15070 [M-H]- palmitic acid C18-neg_Cluster_0171 C18-neg 15.16 255.2326 HMDB00220 [M-H]- palmitoleic acid C18-neg_Cluster_0164 C18-neg 14.21 253.217 HMDB03229 [M-H]- palmitoylethanolamide C18-neg_Cluster_0515 C18-neg 13.73 334.2518 HMDB02100 [M+Cl]- PGE2-d4 C18-neg_Cluster_0610 C18-neg 8.07 355.2428 Internal Standard [M-H]- phenyllactate C18-neg_Cluster_0031 C18-neg 2.55 165.0545 HMDB00779 [M-H]- p-hydroxyphenylacetate C18-neg_Cluster_0019 C18-neg 1.47 151.0388 HMDB00020 [M-H]- sebacate C18-neg_Cluster_0064 C18-neg 6.18 201.1123 HMDB00792 [M-H]- stearic acid C18-neg_Cluster_0256 C18-neg 16.09 283.2639 HMDB00827 [M-H]- taurochenodesoxycholic acid C18-neg_Cluster_1574 C18-neg 8.29 498.2891 HMDB00951 [M-H]- taurodeoxycholic acid C18-neg_Cluster_1575 C18-neg 8.55 498.2895 HMDB00896 [M-H]- taurohyodeoxycholate/ tauroursodeoxycholate C18-neg_Cluster_1576 C18-neg 7.26 498.2896 HMDB00874 [M-H]- taurolithocholic acid C18-neg_Cluster_1465 C18-neg 9.71 482.2942 HMDB00722 [M-H]- tetradecanedioate C18-neg_Cluster_0177 C18-neg 9.44 257.1756 HMDB00872 [M-H]- undecanedicarboxylic acid C18-neg_Cluster_0138 C18-neg 8.74 243.1598 HMDB02327 [M-H]- undecanedionate C18-neg_Cluster_0079 C18-neg 7.19 215.1281 HMDB00888 [M-H]- urobilin C18-neg_Cluster_2021 C18-neg 6.51 593.3345 HMDB04159 [M-H]- METABOLITES_END #END