#METABOLOMICS WORKBENCH jravilap_20180709_140743 DATATRACK_ID:1437 STUDY_ID:ST001000 ANALYSIS_ID:AN001879 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 HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 2.1mm, 3um) #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_AN001879_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-1-methyl-beta-carboline-3-carboxylic acid 210.752 23.7645 359.982 190.391 45.9292 9.97964 37.7002 32.5376 75.2186 82.7138 101.724 192.064 174.756 33.0444 100.998 592.864 99.6607 49.2859 18.231 121.54 245.24 65.6484 76.6127 178.403 30.5471 763.987 225.442 249.915 43.27 277.127 411.318 11.6805 130.804 100.659 175.906 745.407 396.93 310.744 600.25 49.4962 91.017 74.9699 8.92318 55.806 83.0106 77.468 118.231 47.8845 0 15.1896 24.0793 59.0846 41.5517 64.8042 21.3066 241.303 0 232.008 86.1763 74.4084 25.8303 310.351 144.208 10.3398 91.3197 50.2509 298.486 94.2471 27.694 96.1905 132.379 218.336 82.5763 37.043 305.677 0 30.802 69.207 136.377 0 113.645 129.78 106.687 26.264 0 24.5652 28.6131 130.071 139.637 0 31.0141 334.732 98.18 158.547 51.2666 0 158.061 85.8568 174.778 46.3216 67.3489 14.5036 180.805 441.572 149.387 58.4181 6.96508 0 50.9968 66.8732 251.878 22.0876 55.2679 643.751 318.789 8.71072 56.3939 50.8732 129.843 51.7829 53.7234 328.882 74.0934 36.1308 31.3612 19.563 128.904 17.373 33.738 8.82836 0 27.6956 0 0 28.1051 96.756 61.4675 62.2382 22.4909 0 105.397 94.6328 18.237 89.194 0 23.0764 26.4372 252.712 140.535 116.316 10.4345 23.5167 129.167 41.1595 48.3834 38.4206 141.349 119.628 150.16 53.4259 55.0506 159.585 161.529 330.675 223.51 32.2171 74.6972 431.325 69.6111 186.474 209.144 100.345 54.4176 47.9909 25.4764 349.186 298.49 69.1491 68.5173 103.833 180.006 102.033 91.8844 466.678 58.4888 69.3686 95.0217 34.7471 127.718 61.9212 88.5054 142.451 240.106 0 77.551 79.4585 30.2013 55.6471 130.078 52.5842 14.6644 38.2607 503.662 63.9289 30.2118 30.0963 84.7099 172.123 147.691 25.2867 19.1128 74.2413 200.164 42.9478 3.97689 55.5309 27.9643 234.823 120.184 43.251 1-3-7-trimethylurate 873.165 690.634 686.706 348.698 798.689 1182.57 220.943 1232.39 466.765 987.381 471.087 392.733 7288.46 2358.8 55.2227 215.957 372.47 254.563 103.409 342.913 244.263 18.4484 952.639 859.9 327.996 443.386 380.197 453.848 743.955 364.847 992.547 7.69112 11804.7 923.792 765.699 225.271 301.288 45.6177 35.3132 460.403 822.364 14030 348.694 136.764 273.165 161.027 93.1425 857.336 32.2331 686.402 19.3179 2287.46 168.074 0 0 3906.38 227.125 63.3173 18603.7 97.3081 322.311 1107.56 241.88 523.946 128.994 1405.93 1024.42 7192.84 135.579 606.394 2827.73 985.293 238.309 450.396 1031.43 0 817.092 565.389 654.208 105.135 43343.5 576.552 597.287 0 37.6157 648.865 341.608 303.816 311.406 2279.48 260.357 865.414 10835.7 69.5477 1002.28 48.788 910.89 172.946 67.0117 381.457 0 118.034 1585.74 257.758 1352.75 997.95 15.581 706.27 715.357 200.898 31275.8 29.3057 12583.6 2654.56 259.212 284.714 12393.8 543.733 370.527 64.128 1173.08 16709 187.039 188.874 224.001 8088.28 113.465 61.3205 955.475 340.054 244.015 1262.72 348.81 67.2142 329.771 0 0 0 567.767 499.737 252.534 1480.36 45.3423 200.06 999.238 1965.54 115.28 501.2 635.243 784.432 1744.44 26.1289 256.154 123.428 86.8816 11394.3 9.59411 1013.8 16125.4 349.405 646.949 16537.4 14234.3 893.309 2869.24 4053.24 9612.94 2905.01 1114.2 2180.26 10403.7 6035.7 14600.2 158.635 1465.36 9711.67 7341.52 151.353 769.422 46.9596 3244.87 14021.7 413.765 4169.42 221.022 908.112 371.88 26.6232 920.582 9.37302 490.852 4941.19 6875.48 422.368 388.781 142.93 1019.58 92.3264 809.324 181.276 998.137 1442.68 1079.55 769.366 799.558 45.4202 870.76 393.397 1698.6 1009.53 1644.45 869.866 383.265 243.77 395.738 164.168 2186.9 132.754 659.85 685.766 2-Aminobutyric Acid 356.396 12.3401 791.694 19.8677 265.094 7841.86 15.3182 250.658 341.89 4056.1 843.62 65.8817 10.1573 35.3852 86.0906 950.261 2246.22 100.885 989.926 1844.36 4813.04 9038.28 323.352 245.529 1086.07 262.825 297.3 893.65 876.781 612.285 437.812 949.275 622.109 527.577 567.115 696.962 78.974 538.057 895.743 206.618 453.31 360.271 3638.04 177.608 130.138 386.958 1305.16 184.112 1077.34 285.89 781.206 68.9052 1164.73 823.195 1935.62 43.8185 35.2663 1064.06 24.9017 28.4954 191.646 3167.18 441.255 1494.46 243.75 1906.8 1067.79 70.593 52.2122 404.977 326.785 448.974 368.891 365.638 173.658 298.189 247.143 3288.49 780.887 684.013 732.337 654.821 4349.15 138.908 2264.91 456.449 4087.98 116.754 879.409 449.33 259.563 967.826 126.197 1154.79 55.4083 2437.57 1095.98 153.066 130.936 144.498 107.964 492.493 15.357 116.576 21.3496 8.50441 45.1887 105.336 142.593 53.6537 9.69961 5583.68 11.2719 13.2673 53.8397 50.8123 33.9241 46.0675 28.2648 120.448 13.9701 18.061 29.4803 12.0516 62.1021 22.7682 52.3295 2132.41 759.271 802.99 212.459 284.876 93.7563 87.1465 153.611 70.1929 15.4093 387.404 24.7285 255.878 2867.9 46.6631 125.658 13.2783 330.389 20.4962 236.74 18.9814 215.811 33.7866 16.0381 518.01 51.0879 88.0569 103.06 179.557 241.973 122.812 135.153 416.701 626.586 1627.8 111.457 221.081 525.755 387.977 225.176 249.582 83.4654 136.453 64.8038 836.012 162.619 260.304 98.3661 101.962 295.343 717.265 117.967 2096.18 85.7941 80.3255 3084.89 70.8319 20.0608 79.0992 29.8114 12.2099 53.7086 232.796 515.085 892.041 22.0669 194.952 114.619 54.966 1173.06 454.597 94.4172 89.0803 4411.75 195.958 264.003 354.73 1952.86 380.889 517.024 168.758 137.159 309.185 121.682 2127.34 36.5204 368.781 7011.93 102.918 105.317 941.291 84.6731 490.023 2-hydroxy-3-methylpentanoic acid / leucinic acid 295.788 26.1544 5721.94 57.3873 111.748 1461.04 135.227 734.9 1179.57 512.329 809.784 211.586 33.4676 241.494 239.427 884.625 1414.41 1372.27 1046.21 3187.04 763.505 9157.78 1090.19 9659.67 423.51 882.385 202.158 184.773 304.965 489.869 1477.94 7280.36 291.917 1458.05 192.251 420.543 257.838 1153.91 920.691 3750.49 244.853 110.249 504.056 932.247 1014.6 1041.8 1185.3 7208.15 3083.23 1313.57 7584.12 183.988 2511.28 2578.12 10596 79.0152 843.715 433.876 69.4248 19.1761 7176.79 6002.59 911.404 690.472 443.457 957.179 1367.67 628.949 3310.64 1232.79 336.551 943.409 213.43 360.07 802.108 7335.61 188.015 87.9089 511.517 2671.51 418.812 1744.23 386.802 1928.41 6933.18 267.841 649.173 2586.47 244.744 2334.69 266.607 374.546 424.822 1564.4 928.09 6615.11 1058.4 106.415 17992.2 14.1988 830.657 8690.69 39.722 56.5466 160.231 145.371 69.609 1320.29 1354.52 52.8861 31.7746 3494.39 37.0467 45.9907 91.9249 17.7537 117.418 140.351 103.361 299.865 0 100.459 65.3607 119.04 533.07 90.037 34.6668 5841.73 323.02 554.911 3949.55 1543.52 1226.17 350.648 441.744 119.48 163.152 2560.86 146.311 1506.48 5937.4 157.954 503.073 84.4797 8250.28 46.7099 1955.27 20.966 145.648 178.949 11.7223 53.6161 169.091 233.008 56.8216 128.848 216.834 217.183 357.346 2239.61 389.348 1709.8 143.919 121.058 439.029 490.268 428.264 74.4604 492.293 290.199 32.2794 121.513 388.328 227.634 352.274 663.262 576.448 612.824 177.094 2851.5 88.429 23.1404 1656.24 40.2982 39.6975 331.232 61.3876 2719.89 20.4875 67.1397 1087.03 227.716 131.64 1709.1 140.995 875.209 1830.32 478.261 218.77 898.449 9421.53 580.846 192.499 68.5933 338.768 310.282 22.6924 161.138 27.8091 231.038 236.761 167.754 54.2034 1282.48 7057.63 70.1665 56.5223 3050.55 25.0697 1152.23 2-hydroxyglutarate 202.812 134.078 3340.93 409.949 1224.01 1117.62 146.085 882.498 1382.11 645.519 518.777 757.059 259.065 369.582 1093.64 1435.54 1907.53 1773.84 1425.06 194.331 1134.08 8292.87 2538.9 46.5008 1449.58 1102.62 507.629 522.314 1336.05 167.396 779.181 1898.8 581.716 1059.05 386.49 385.78 384.202 3412.52 433.562 731.863 523.85 687.822 981.701 56.8718 214.758 510.577 565.745 6115.06 1654.54 1080.63 23.6465 876.415 219.393 27.6695 348.068 665.351 415.252 334.779 138.725 496.326 2910.35 1192.9 111.517 253.744 292.744 275.855 342.418 232.901 1136.53 393.584 43.2844 1714.19 101.168 1577.41 139.463 4613.85 812.234 146.927 0 783.85 513.315 987.441 625.114 864.573 1690.73 0 2796.49 0.295502 218.58 140.688 963.308 197.928 816.524 90.219 1492.53 2375.19 326.388 536.74 15278.9 146.432 20.1802 202.335 498.636 54.0447 975.468 591.722 38.014 1068.89 198.875 869.413 627.267 541.236 794.053 760.962 471.347 114.855 208.004 455.166 698.23 2728.28 180.097 1376.22 1111.66 654.12 294.66 2667.91 138.166 168.122 179.26 11.9373 3318.66 590.527 250.966 298.517 709.921 122.571 382.461 951.284 783.239 1238.26 1899.85 3252.15 664.011 231.082 553.591 642.658 99.2222 578.321 102.37 1305.38 93.6678 117.828 1016.9 127.07 727.845 363.652 282.211 109.094 52.2563 2653.24 93.1667 175.83 63.7216 260.95 142.367 576.271 523.308 10.6681 1676.65 222.794 1.45337 121.281 143.706 1181.07 174.279 419.605 554.654 521.366 136.845 72.3782 101.135 192.915 62.0885 283.188 839.97 367.029 48.4799 1645 204.755 172.366 115.734 571.659 354.844 1667.88 394.844 670.486 113.547 3258.56 60.9459 11.8099 1341.99 193.076 754.831 141.989 1222.01 704.49 406.797 435.479 225.521 42.7708 383.626 519.211 158.699 103.159 6530.4 1603.43 725.578 961.179 101.083 511.425 2-Methylglutaric acid 119.766 115.556 381.781 43.0961 400.394 48.4604 10.9577 28.8922 998.704 39.6429 106.149 560.365 36.0052 135.64 280.431 542.713 476.602 175.266 78.7093 88.6714 669.773 458.358 301.176 234.367 253.203 323.939 570.048 1091.88 419.493 738.635 580.723 15.7453 716.344 380.068 455.16 739.229 279.712 244.064 1087.56 357.663 153.846 930.029 1073.87 59.3678 66.0576 728.962 366.634 20.0866 13.9448 21.079 7.43636 326.36 22.655 16.1977 8.07486 152.02 8.06733 82.317 181.714 165.189 12.7574 573.975 139.74 425.197 448.517 645.497 1088.34 352.875 29.9746 779.498 334.739 49.5702 1207.83 297.013 80.6011 19.8807 103.628 601.343 215.479 189.284 1076.9 356.598 349.919 532.212 25.0836 15.468 94.8662 14.474 29978.6 47.5906 167.046 5009.87 298.184 111.134 896.73 485.225 535.602 419.696 15.3902 588.16 51.2175 4.98128 57.9663 21.3659 356.808 193.682 11.265 14.3849 8.9943 45.1465 154.554 9.19516 178.498 331.941 187.614 132.907 312.136 40.5803 72.0678 325.054 112.087 232.623 118.273 108.073 87.286 253.077 90.5135 9.16481 13.831 22.5588 21.9068 23.1302 13.3629 19.639 11.2021 5.32874 127.743 18.6966 72.7072 2005.56 60.2991 274.501 29.4165 167.113 34.1213 106.28 55.7367 221.674 10.1851 187.229 19.5919 38.2384 188.852 2537.95 247.346 380.493 862.859 908.599 882.967 438.381 677.11 798.314 1087.43 736.02 541.451 281.209 304.568 1036.71 443.674 492.955 1085.5 848.333 546.057 331.131 289.99 369.122 464.841 149.065 229.705 22.0788 569.458 1018.95 37.0716 215.539 296.832 67.2234 404.574 162.91 419.812 746.012 137.746 387.715 185.097 17.2692 519.633 339.077 10.4149 327.163 914.548 14.5098 1015.25 398.545 714.483 505.036 132.887 203.928 199.517 1365.44 450.9 412.43 173.94 290.636 112.313 508.695 31.4279 281.426 269.126 169.199 255.93 358.69 3-methyladipate-pimelate 0 751.737 0 55.0089 6.99238 1.37894 0 26.2881 0 71.61 396.224 1154.61 0 1425.24 362.339 1023.59 439.309 2.50236 312.103 178.366 168.697 57.829 1940.53 41.7234 1276.97 467.789 3198.85 3968.36 1491.57 1227.93 451.218 0 1274.93 310.401 470.677 1604.49 360.064 428.35 6186.88 690.1 598.727 1852.9 8.35356 8.9687 75.3943 0 592.883 0 0 0 23.9905 1156.18 2.38956 0 7.25361 757.514 0 15.8665 1206.92 1224.03 0 1807.66 98.7768 87.3124 838.783 160.836 2825 59.9464 2.56989 957.91 48.8654 3.03812 378.801 1314.6 10.0451 3.59798 73.3977 13.074 0 0 1765.92 1093.62 221.555 693.116 43.6423 0 94.5445 0 0 0 6.16832 213.371 77.512 1.02162 582.426 5.18051 373.72 830.441 0 1458.22 0 0 670.017 7.78929 1047.58 39.3776 28.735 0 3.08928 210.893 1470.38 0 14.4142 2623.38 728.265 565.217 1790.54 205.215 593.16 1283.34 962.751 739.269 1263.13 352.832 863.008 260.994 5.47026 0 0 0 0 0 10.7909 7.17774 0 0 22.5316 0 100.217 52.5922 368.232 723.107 57.4861 988.118 0 293.857 25.8128 2579.25 58.0097 2.60792 54.6019 35.0416 230.79 336.753 1035.61 673.463 478.46 1187.57 2032.25 398.071 358.977 254.087 1521.95 915.644 118.466 1481.45 12.2739 252.358 495.041 1813 1572.11 152.121 183.592 0 507 748.66 291.113 65.6338 562.293 413.547 107.009 2238.08 346.779 1259.26 1790.66 37.4912 1313.06 171.304 26.5683 3126.55 0 429.922 2774.32 0 780.911 992.487 17.39 2054.86 0 0 367.549 121.06 800.634 194.484 0 19.7871 406.579 164.547 659.648 198.517 830.497 162.531 220.393 438.565 0 1745.58 1189.37 88.5264 444.502 550.495 4-hydroxybenzaldehyde 1492.37 544.207 5126.41 376.044 302.201 647.134 590.192 343.584 602.873 158.012 217.841 2899.41 304.886 528.233 477.562 564.294 4984.54 1230.53 243.654 762.128 5963.39 539.246 505.247 1247.46 1076.89 383.448 888.067 970.925 552.905 1650.35 728.203 307.436 1103.94 1638.02 1006.73 939.095 195.935 102.484 1965.9 861.061 1022.59 357.065 108.654 796.623 210.621 673.755 1530.27 1708.32 201.564 199.577 83.5334 510.437 741.201 392.953 105.155 406.39 49.9297 502.805 346.463 357.67 100.762 8923.29 2150.66 1898.35 345.993 4394.15 2416.46 1067.9 430.213 3839.62 442.053 611.897 610.857 1366.71 439.066 86.0486 387.979 717.803 631.675 918.338 1004.44 5688.75 5182.15 1314.12 1233.69 100.482 2301.62 1364.21 1976.03 193.082 319.19 3519.2 625.473 1590.99 280.5 2067.14 2778.27 859.945 64.5131 1206.88 1466.59 152.692 312.478 409.432 513.429 565.89 230.276 365.3 887.1 548.438 369.334 354.695 466.344 289.099 413.464 598.246 393.263 391.985 308.035 310.648 222.828 419.66 267.328 344.776 487.866 1214.39 666.749 107.907 228.197 261.591 462.407 483.98 463.085 125.318 268.449 964.084 138.299 285.773 272.519 236.795 278.277 1435.08 171.002 445.449 837.937 192.516 195.982 1167.59 361.729 251.12 440.933 390.716 867.792 290.402 1214.62 702.762 213.017 662.259 739.019 731.327 1191.63 2405.16 2234.66 721.028 808.585 1491.96 841.949 326.974 657.936 619.282 837.936 1460.74 905.037 771.703 464.22 912.833 521.684 179.545 553.238 74.8274 366.484 1160.94 903.477 835.423 312.869 440.542 776.361 854.629 403.623 594.048 373.027 1956.27 525.507 189.054 759.78 800.485 164.104 456.05 1263.07 541.409 227.783 858.428 1503.74 550.662 442.38 364.091 1142.65 512.987 258.839 859.498 720.574 155.416 1091.02 219.561 196.951 535.532 924.22 555.129 311.996 201.103 4-methylcatechol 1507.62 145.222 30.3396 1240.3 139.924 5.85767 0 23.6063 137.516 4.36859 45.5056 5.60086 99.705 58.3007 11.6314 609.448 26.9635 10.8206 5.579 10.1014 6.97684 5.46784 15.062 19.5951 6.18548 46.4555 28.591 53.2679 7.77243 321.883 413.006 4.82665 7.51544 40.8653 53.8827 430.61 289.912 7.6604 43.3802 248.579 22.9243 1079.43 17.0116 12.9877 7.51237 19.2353 33.6426 10.6553 6.49709 5.12887 5.16451 601.475 5.56235 6.40795 0 11.68 0 9.29725 96.9982 19.523 5.37433 4.78926 66.8917 21.0403 60.1485 255.355 71.0989 12.0391 6.24376 16.4917 190.67 147.537 22.878 6.66397 1192.33 0 236.136 3.90386 42.7753 2.11103 103.27 4.19806 6.60302 4.20814 0 6.71185 7.14388 3.82926 7.17896 4.54895 30.4519 63.3348 11.4093 101.488 13.4079 2.59994 5.74152 7.40453 3.608 6.08041 9.9754 8.40345 35.873 9.24956 82.2568 414.802 5.05354 0 19.8712 30.9571 247.78 0 50.9797 1406.3 134.036 88.8205 1367.7 69.6235 41.6457 197.093 1029.07 135.093 380.738 31.9998 188.693 4.79239 3.66377 6.60167 2.7186 6.87884 8.25383 8.49445 69.7354 5.0554 0 5.44165 4.92089 5.60167 13.9457 4.383 3.63088 11.9357 16.5968 3.03739 11.193 23.6753 5.79456 7.79893 4.20693 91.425 10.0938 4.20468 7.57616 5.70474 8.60376 210.504 84.8098 266.541 147.105 57.6716 29.9096 58.0117 46.63 100.388 259.307 15.4332 9.21737 75.8467 14.5799 27.7906 1672.26 17.8026 145.135 5.8287 41.5327 27.2163 8.76045 8.41676 50.9091 2.81055 58.9344 109.689 7.74835 20.1881 31.2987 4.79109 7.69681 3.77456 29.4891 10.9047 7.08904 6.56585 106.384 0 8.91471 5.00523 7.36992 4.14884 28.4799 3.34988 7.24784 160.312 10.0395 10.5228 7.73772 6.49266 8.13961 10.5867 58.1342 195.832 5.96446 24.6285 6.09869 88.3107 0 20.9611 9.92831 7.96195 56.2139 116.38 4-nitrophenol 735.922 41.1237 41.2858 36.294 75.1944 147.636 7.77959 628.841 417.287 165.644 270.975 184.754 108.698 993.739 18.2437 13.0217 139.569 467.689 1263.08 108.068 35.6474 35.3322 95.0783 70.7227 23.3119 41.9301 13.8464 5.88837 17.423 489.479 26.2162 133.721 23.5653 226.505 28.5553 410.674 99.298 45.3677 31.153 455.197 116.776 18.6205 266.266 950.11 69.4985 114.108 63.669 193.674 8.8402 223.65 43.7998 1147.33 4449.24 2878.36 33.5382 103.364 15.6341 144.209 4.67549 138.628 0 1566 97.952 69.069 2334.07 45.1487 1.20655 310.116 17.0883 621.753 9.19237 409.921 69.9461 36.4528 28.3886 0 454.598 302.682 347.541 40.6694 24.5069 588.437 19.7614 138.187 114.563 9.7505 92.267 184.94 192.886 12.0225 512.008 15.6372 67.2449 93.5208 109.626 107.972 32.8415 10.6985 99.0745 878.877 339.869 1.52827 59.9738 1758.9 46.2143 1104.51 62.9841 20.4958 51.9057 1547.72 212.089 71.0093 38.0351 185.524 18.7215 34.9125 33.8595 85.122 61.9669 1289.55 32.3172 191.184 124.512 109.114 543.87 47.8163 72.4932 30.8088 54.6609 625.287 72.1677 189.593 67.9014 11.5505 379.759 68.2253 319.009 18.6236 24.2617 61.6112 173.927 36.926 148.478 112.295 1417.83 44.5806 88.2959 131.582 42.0353 296.116 5.73781 307.423 1037.47 27.6002 102.399 3.45992 30.5758 828.926 7.91154 20.4296 21.919 5.57005 0 16.8398 21.3561 1.07548 111.227 22.6554 26.1041 0 56.5293 306.78 10.344 185.766 8.91551 6.22973 0 551.275 5.24441 69.1167 21.0514 16.9373 54.3955 340.993 4.95318 152.384 102.329 72.7511 156.98 831.613 90.9796 21.1406 15.623 0 341.654 229.137 32.1987 79.6929 186.094 114.866 260.43 122.213 24.8524 156.267 195.171 120.173 20.0405 130.887 42.5286 8.35279 18.1818 374.427 299.27 323.247 57.3786 104.388 17.8337 42.3215 23.3584 19.3584 4-pyridoxate 5751.9 1538.6 8604.46 531.664 2312.11 2975.38 173.878 1769.13 15757.4 2085.87 1305.55 4280.19 840.818 1368.55 13778.7 4212.77 5786.46 7939.11 1163.69 4605.84 4669.96 1120.7 6379.78 2108.37 4941.97 2321.16 6495.9 10493.1 8097.24 4867.92 3491.6 730.007 11.9015 6761.62 18408.7 7159.11 5070.06 3647.33 8165.68 4751.52 3882.05 4845.82 876.639 1962.73 1387.36 2411.37 6330.13 4880.99 272.143 2277.37 1442.13 1848.57 3360.62 1279.67 1364.67 1678.46 863.421 3990.91 1285.61 2215.68 1025.78 2716.3 2798.14 3718.89 6346.46 6754.94 27181.3 4405.1 2861.71 6508.47 2682.09 7346.4 5796.88 4718.04 4272.88 56.0495 3571.61 1467.71 5309.04 185.09 16.6859 3200.74 12242.1 3772.43 368.686 1892.73 2541.21 1739.2 4410.17 4096.18 4200.04 2365.04 4947.07 3298.77 2502.61 648.04 3793.39 26349.6 4770.1 2660.39 19671 745.176 1079.58 620.915 33.7435 2578.91 407.992 567.357 360.868 810.004 150.865 557.767 1590.71 3153.17 1601.61 1877.74 1520.03 3549.28 1663.59 1415.2 707.035 3460.55 7646.86 2039.43 1265.61 234.611 3106.05 2399.88 702.943 4172.65 3782.67 1953.86 1678.65 268.275 521.037 1791.36 1360.25 630.859 2870.09 1273.51 2889.16 14.9481 843.967 4602 5058.27 4224.91 814.746 3928.99 335.329 969.088 369.571 1919.61 982.752 1668.94 1068.25 2896.8 1906.85 2077.71 2450.9 2307.03 3186.02 3324.34 1803.2 3295.05 2179.34 3887.5 1622.76 8854.1 2085.08 1456.27 4840.72 6216.63 5358.84 2636.05 2639.79 3120.67 3980.13 1237.66 1731.25 984.256 2780.46 5194.5 1330.86 1633.11 3562.43 517.5 5004.62 1425.56 2340.73 3629.63 2067.51 2244.35 4335.29 384.253 5783.85 1845.03 1362.96 4911.55 2212.7 1524.21 1324.9 2012.33 3688.22 4364.57 1582.17 978.457 3425.74 5170.34 1175.99 3526.42 1846.88 2639.74 1888.81 2611.11 176.672 1672.23 1942.51 632.754 1500.6 2690.02 acesulfame 146.049 557.593 0 291.826 977.104 0 64.2741 73.8307 704.578 1298.26 0 104.779 0 44.9531 349.92 352.162 30.2558 4594.82 578.838 7613.3 147.328 3328.61 4382.29 0 0 67.8345 0 0 235.381 919.88 348.561 0 20.9354 779.999 131.25 0 263.833 48.8546 0 0 0 770.685 0 49.1999 140.648 2833.47 0 1443.26 598.377 182.774 0 2718.93 384.647 0 131.838 0 24823.7 5182.98 0 0 0 4.08194 225.489 0 0 147.408 0 23.2741 0 253.814 0 0 0 0 0 0 7572.64 147.63 0 0 0 0 102.44 0 4751.09 12781.9 7438.28 0 118.005 4.95387 0 0 0 0 1596.42 493.053 670.038 0 0 437.286 272.367 0 28.9185 0 0 115.83 0 15.7702 190.717 0 866.919 0 0 0 0 0 0 0 52.2855 0 0 551.241 436.01 44.6305 1051.76 229.947 0 1744.13 0 5339.2 0 326.314 8246.19 4062.46 0 0 0 0 185.125 2889.88 8982.07 0 734.166 0 39.722 0 2400.92 461.621 0 0 0 0 0 0 15743.5 0 0 91.9243 0 1038.38 22.4425 475.898 0 0 535.862 0 0 0 23.8546 190.303 0 43.2753 0 0 9888.09 87.618 1910.68 2918.31 534.705 5.64396 0 0 0 0 82.2087 35.7427 0 0 275.041 0 1812.38 377.406 40.7376 0 0 0 0 0 35.3773 540.222 4854.8 0 0 451.918 0 124.074 3252.93 169.701 20.8588 116.853 106.125 0 80.019 0 0 4.30012 0 0 0 157.247 acetylalanine 261.271 15.1277 208.689 33.4453 170.086 61.9607 15.0605 135.19 166.184 133.982 104.794 97.4624 24.0949 76.8656 124.774 221.778 181.92 145.424 46.862 495.312 151.44 608.099 314.328 211.528 186.572 158.007 211.493 412.226 197.111 459.559 183.445 655.431 81.2049 229.335 109.708 155.414 171.628 68.7257 238.181 283.796 197.513 126.054 676.797 185.7 48.8994 141.18 102.698 490.227 563.927 115.031 313.966 82.4935 853.68 132.805 353.841 93.3127 298.098 454.687 96.3761 90.4344 703.652 287.84 342.352 301.29 88.9455 282.44 124.088 50.0857 576.85 390.295 222.676 636.487 126.638 282.699 125.819 601.59 153.47 224.009 156.64 951.214 115.472 460.121 167.632 98.6248 671.556 114.299 150.646 155.804 85.71 362.242 47.3845 100.402 233.604 164.456 121.069 1210.49 234.67 41.8068 639.217 25.9397 192.419 300.229 118.901 9.73411 30.6138 37.1698 14.6892 35.6954 17.499 53.2822 9.91929 120.121 26.2111 18.0666 103.428 100.601 14.1083 33.6306 127.122 69.1927 25.095 13.035 35.7751 32.4427 50.1318 119.029 43.0206 755.364 44.3981 389.823 107.045 204.285 381.876 83.9685 56.6004 54.6368 35.9152 306.059 37.6743 498.14 599.496 119.591 66.8797 28.1333 338.649 97.2192 136.837 98.1629 139.283 40.066 1.67813 49.1373 78.2237 202.776 155.292 80.5656 266.521 201.314 91.2262 161.986 100.142 1249.76 141.849 173.653 332.37 378.252 142.794 162.038 76.9075 357.471 135.995 212.896 41.0036 233.495 268.365 98.6985 275.922 126.191 191.788 102.553 19.3958 77.9265 402.967 179.324 100.616 190.868 109.42 134.427 183.16 111.209 164.703 137.941 160.535 632.423 78.2497 20.7729 242.061 194.151 112.891 80.7824 201.088 323.791 316.404 117.669 97.6649 200.321 430.769 98.6794 430.745 85.7343 40.8275 249.412 154.56 216.84 189.79 55.5142 298.31 522.317 151.34 241.096 adenine 57.9458 438.951 296.616 74.7872 89.1398 17.3648 90.6193 58.3023 60.0778 31.9456 54.1447 213.701 258.634 93.5754 99.8843 139.006 588.34 73.1126 42.3664 71.8317 133.074 134.967 49.3702 19.7277 129.042 159.639 1298.63 91.0521 397.419 17.8998 355.124 32.5472 521.528 188.029 98.9113 214.008 50.9833 126.232 407.487 354.29 175.289 783.155 699.325 25.6459 66.3735 300.729 291.702 16.6345 23.3065 604.52 61.4374 623.876 37.471 19.6387 76.5711 435.735 6.03185 41.1401 552.167 151.018 21.228 1209.03 78.6603 103.547 68.9962 48.6702 129.069 60.1523 33.5455 45.2338 52.2157 65.0014 133.106 112.201 145.159 52.6637 40.8613 12.668 10.9106 19.4791 658.423 117.253 217.283 52.768 113.566 38.0348 2329.98 41.7245 61.6975 21.5279 453.196 249.653 77.6704 129.512 30.4002 40.8982 41.9056 62.4129 36.4426 2343.57 150.649 94.1475 342.947 221.937 273.312 261.571 120.693 685.199 501.276 530.038 4836.25 86.4051 149.644 2294.36 126.483 360.743 782.84 58.4143 282.398 311.402 829.375 7448.91 237.091 79.9525 1341.05 1136.05 29.0149 32.2274 323.367 138.655 765.39 59.04 61.6943 51.9339 208.401 24.4217 40.8577 113.469 324.475 19.9916 270.52 281.238 543.291 61.8191 77.8027 154.317 6034.63 248.797 857.265 208.538 917.912 4414.04 6609.82 9677.52 6909.96 995.069 224.73 249.216 266.992 541.448 403.352 763.11 524.581 952.694 173.692 34.3853 68.9004 207.625 367.164 28.3306 250.879 152.115 195.695 21.6569 123.902 545.802 149.648 90.6891 86.5952 40.6035 272.024 230.21 42.0874 127.679 107.394 178.142 3310.45 59.7473 306.048 120.9 82.5541 39.472 24.2794 22.4993 71.3729 121.111 104.725 30.0179 1062.11 38.9254 43.245 256.411 422.882 157.471 32.5802 146.117 95.8727 83.6277 214.054 282.217 182.675 48.4889 22.0329 100.134 82.9291 379.613 52.5122 155.489 112.529 54.5696 alanine 8191.74 254.605 12880.9 245.939 3437.88 2821.11 182.143 1680.75 4918.23 4792.77 4251.62 6625.84 180.18 499.563 3928.08 3063.38 10508.2 6370.58 3065.13 10530.6 8435.9 15661.3 5328.26 7914.76 5333.96 4760.97 5338.55 8233.6 2157.56 5727.82 9780.31 10977.2 4848.5 7648.92 4392.2 7703.35 1853.87 4146.58 10374.3 6932.74 5288.86 5659.89 10793.9 5360.97 2143.12 4159.95 9127.94 1916.78 8682.97 2164.43 11420.1 1533.82 15755.4 7495.26 5259.09 1162.46 3122.93 8384.71 459.654 1175.2 10349.3 13202.3 7871.51 8009.55 3721.91 10103.7 6794.7 3931.44 13409.6 8913.86 5289.73 4990.92 4055.02 8905.15 8754.5 15206.6 5258.74 8060.34 4658.79 12227 8189.17 10096.2 7960.15 4605.46 12714.4 3961.43 4708.85 3663.11 5347.99 6892.42 4739.6 7033.41 4510.96 6946.89 3445.4 16445.7 8240.32 3847.59 7885.81 2232.91 2890.35 1688.15 289.145 334.552 910.982 461.69 277.254 984.688 539.247 932.736 118.961 5690.38 182.21 410.36 1714.88 254.308 655.849 1751.52 1050.13 1356.11 87.4572 650.957 236.744 354.918 463.678 1995.51 1385.8 8068.25 2219.34 7630.52 1905.83 5429.15 13295.8 2121.25 953.273 2001.22 513.774 6731.32 584.055 9604.7 8230.23 3325.86 326.843 386.727 7201.03 1014.93 1857.22 1307.29 690.075 264.792 9.05315 4407.27 2929.22 5276.35 3770.96 6342.97 9210.02 2744.11 9687.25 6650.56 7784.52 8129.07 7938.2 12080.3 8463.26 9056.93 5500.77 12778.1 4066.84 7561.75 4060.48 9117.96 4993.05 7808.02 10134.1 5882.21 6576.74 3224.91 4009.94 4601.44 5298.62 3349.49 15389 4659.4 3866.89 2402.67 3924.37 6938.19 3686.05 10372.3 5280.88 6825.23 2871.5 2843.05 3934.99 1516.65 5449.23 8321.99 10145 6742.66 6388.89 7677.16 11392.9 2131.98 4552.03 4754.16 10241.7 7614.17 4598 5583.3 3232.88 6498.31 5144.17 2538.19 8118.61 3395.22 7340.09 7322.99 4213.41 2967.16 alpha-hydroxybutyrate 32.7535 31.7497 692.326 64.7021 81.3763 65.193 198.875 56.8318 39.3652 315.049 36.5397 510.767 49.7763 45.3802 159.661 78.0582 65.4554 181.723 168.184 2630.9 62.6553 2312.62 97.3626 1024.46 182.664 261.187 174.769 37.5091 220.379 82.4284 289.554 4146.32 82.5208 121.964 41.9079 72.8588 28.0657 135.675 48.1267 70.5641 77.7021 77.998 224.665 188.716 129.675 110.751 503.366 211.474 2212.82 736.248 225.76 83.9247 2632.24 190.573 7522.6 19.9791 1503.33 509.29 15.8274 56.4614 523.856 781.142 132.97 508.196 637.904 88.3294 19.7606 43.034 2303.44 28.9847 41.8674 259.566 26.5675 82.9941 113.736 8523.93 66.0432 210.314 21.3967 5098.94 73.6175 437.8 367.862 33.2005 8341.25 219.379 143.809 1505.27 113.383 904.006 98.4422 61.2948 186.225 317.555 188.22 5361.74 103.258 21.6741 797.936 351.823 106.83 125.962 90.193 38.1527 63.588 17.3597 35.3156 236.923 122.14 147.318 46.9175 102.056 35.3912 34.0321 301.265 144.302 31.7778 42.1454 8.36082 99.5907 227.725 183.511 75.5179 24.8234 106.441 14.5116 145.139 1915.25 29.4897 48.2602 1434.19 568.91 2466.87 17.9099 34.041 21.0465 88.6843 1743.8 29.0286 2444.12 289.008 67.136 54.0847 9.83568 1148.71 31.9395 573.769 74.0161 17.6797 33.9755 24.2117 35.1848 35.8957 273.722 258.059 20.4951 60.9061 17.5936 59.515 170.542 192.925 280.954 35.0142 71.8149 44.4973 94.9731 100.395 105.684 27.7212 80.7687 19.9217 120.005 30.7226 16.2232 5.92615 115.413 197.606 23.0877 32.5231 80.0562 23.4256 6.20046 412.996 207.307 51.1859 642.358 507.526 164.191 60.1182 45.4553 113.225 152.961 372.63 3249.17 87.0489 167.256 489.352 160.578 31.6356 84.7931 321.107 44.3443 386.77 34.9066 37.0171 23.254 132.663 73.5751 215.391 16.1682 444.412 23.5249 84.2377 25.7406 3311.39 171.747 62.7832 268.555 9.72144 117.028 alpha-ketoglutarate 564.834 0 349.315 0 46.4008 15.5187 0 0 72.0769 13.1273 13.9648 85.8755 0 0 23.9846 67.3023 239.849 62.6193 2.96618 155.667 616.216 28.2922 136.402 332.931 66.6532 69.2479 57.3791 34.448 157.366 24.9573 21.6608 23.563 0 234.644 57.3301 40.5012 110.567 24.8419 50.5679 203.52 116.802 82.1535 28.0739 156.321 61.7298 5.14226 514.096 63.465 113.111 95.7923 9.19732 0 746.893 17.481 63.4611 0 13.242 41.5427 0 0 40.6213 257.048 9.34621 134.124 0 49.5571 64.9555 26.9169 68.0844 107.832 90.6139 314.131 24.5392 118.489 117.373 28.044 126.486 70.7752 28.2164 181.583 114.648 193.383 357.557 27.9143 394.47 36.0605 5.23836 78.8873 20.672 31.1742 7.71274 155.196 72.1732 129.384 40.1532 605.732 309.816 32.5523 25.7604 17.2974 51.4886 8.03704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.43587 0 0 0 0 0 0 0 6.73857 0 35.3808 0 98.1851 23.7545 0 0 0 0 105.99 0 131.619 116.55 0 0 0 271.845 0 36.8461 0 0 0 0 7.41427 49.1939 42.6936 109.41 147.936 44.8261 81.7975 17.3728 59.6451 101.221 70.8954 34.3163 64.9514 18.6544 26.0123 97.6587 25.9715 95.9149 19.5501 13.1424 38.1893 36.3622 70.8602 55.343 54.9913 49.1967 48.5432 2.7016 4.77669 31.9224 74.3079 42.5364 20.2223 7.13819 38.2298 3.92078 17.1561 22.3025 4.58297 5.38919 66.8862 1.90136 12.9182 7.95281 10.104 11.6854 26.4793 55.1444 7.73674 14.6931 84.7407 204.816 12.83 8.27523 22.3415 86.0711 85.779 33.0277 63.9525 8.08375 22.9865 25.5504 6.03905 4.72624 25.0971 28.0833 68.5191 27.5328 17.6202 alpha-ketoisovalerate 1288.08 11.1852 1757.35 7.63654 170.585 168.654 0 59.1738 194.281 72.2438 62.9857 822.653 2.26829 0 334.93 456.433 1258.06 386.922 74.5806 757.936 1845.52 432.174 584.274 902.041 880.309 193.374 477.112 834.057 570.405 404.056 388.609 141.67 703.298 1185.33 314.029 431.684 227.111 30.7706 613.56 1050.23 561.838 146.457 35.8661 529.766 320.235 351.041 1163.29 352.434 334.395 546.841 70.767 51.5274 2100.3 53.807 118.405 58.0239 7.15913 141.611 23.794 31.716 226.916 2042.02 135.902 1067.1 248.733 1315.14 883.553 335.791 68.0262 1107.54 239.038 300.662 279.421 1097.96 399.839 33.4606 203.456 851.816 644.699 199.606 847.902 1609.77 2656.4 686.931 383.336 19.0924 37.3605 356.452 210.069 46.171 48.6648 717.664 330.202 843.147 339.674 1125.11 743.33 388.799 117.406 18.1637 165.696 29.7461 6.12213 11.027 71.6054 17.1197 8.93089 19.9965 0 16.6736 0 16.7792 23.2258 8.86851 24.6539 11.2726 23.7805 88.6968 55.2389 12.8946 7.05843 23.1724 0 15.3801 17.6471 914.886 56.7643 34.775 4.78683 116.361 5.70997 91.3448 72.7555 16.0096 0 17.8422 44.674 141.322 14.2019 329.305 667.95 220.417 13.2144 98.2302 339.263 30.2421 15.8906 36.0066 9.92864 0 0 16.5583 28.1584 62.8241 37.5543 554.694 159.813 186.681 315.439 501.787 592.876 554.061 500.594 143.589 409.765 429.465 416.201 126.024 133.067 211.812 215.117 228.843 465.355 427.465 120.419 326.601 554.506 54.7894 0 23.9188 186.353 290.661 211.541 125.431 85.5571 86.0313 70.8068 49.0664 56.2711 139.904 12.8664 483.467 13.7363 27.4849 47.6578 49.2622 88.8166 260.375 780.502 92.9005 80.5518 208.528 430.438 134.905 127.282 92.5123 222.187 128.085 74.7058 296.018 72.8524 222.309 34.4673 87.5144 109.091 163.205 402.127 209.029 160.089 43.8495 arginine 37.1656 131.121 19.4448 33.2281 12.0549 11.6477 0 17.4549 112.474 71.2511 63.9787 44.1802 128.654 115.161 50.6986 18.3167 9.18967 350.012 88.8036 51.5787 8.26528 4.61517 172.578 45.3891 291.805 143.586 31.4714 30.0949 137.877 13.7722 32.8738 82.378 19.4651 10.9872 127.042 45.8344 63.0741 61.381 13.4297 26.2508 91.3075 31.9046 161.236 35.5739 12.9592 50.6353 37.0531 73.2598 161.965 32.3336 275.12 118.029 885.83 99.797 95.6792 69.2596 927.739 30.5027 27.7051 55.433 24.8533 243.02 61.1009 37.5815 28.3577 19.9381 8.24686 23.5535 306.724 11.1758 50.5799 150.44 17.6934 787.756 17.7036 8.35159 59.0896 10.6148 39.6211 542.489 8.67199 535.283 80.1988 12.7321 208.325 81.342 705.805 73.1213 84.6798 509.864 36.2337 11.6634 100.084 26.612 11.0361 129.383 31.9141 14.4416 36.6303 383.851 81.0419 21.2098 47.8081 76.8672 28.7901 27.2605 38.9505 32.9294 65.3833 78.1467 13.9535 27.9381 50.4855 25.5639 185.46 79.8692 21.0111 93.8322 39.7881 79.0517 16.3452 73.8057 47.2027 25.1377 119.046 143.077 144.275 338.948 60.3524 934.4 40.7188 408.469 14.7841 43.113 16.2419 292.729 28.0022 601.576 92.4383 740.541 85.1756 285.025 46.5243 17.5 127.627 17.9709 317.242 195.403 19.6021 44.6685 5.47192 24.1333 361.848 68.6128 548.201 18.3332 195.094 81.7727 110.541 12.8574 53.0823 24.9234 18.8267 138.394 22.7373 477.517 13.3674 22.4067 29.8257 336.441 45.5812 150.472 24.1187 82.3691 55.1794 113.17 27.964 36.1181 80.1668 68.1966 30.6244 10.9162 282.789 37.8549 179.006 494.704 32.2323 32.3003 167.06 52.3904 37.9196 26.0604 86.2101 187.792 30.6116 16.2698 64.354 383.176 0 293.413 92.9521 24.8623 64.0592 12.5526 19.732 44.0142 1029.21 23.2155 17.9913 6.8125 0 83.2178 26.723 9.00017 7.5467 47.807 115.057 104.669 111.822 91.5077 ascorbate 3794.71 174.147 13469.4 430.133 10343.6 54.6704 0 394.431 6720.12 7830.9 6135.3 5793.36 108.123 1566.93 14257.8 12544 13920.4 5631.19 5244.49 7414.06 7195.98 2178.52 6259.91 9524.02 2299.96 17527 10674.3 7707.32 11807.3 2147.7 15893.3 1151.03 13504.8 8203.75 9719.32 12066.4 5366.44 10195.8 13800.4 12749.3 3709.24 12323.6 1250 9169.71 10319.1 17.9919 9090.83 3470.81 60.6104 2724.28 3863.75 2367.56 122.206 666.163 3045.72 3513.84 4368.07 7683.9 11781.8 483.03 2776.76 8010.61 1394.99 3952.09 20455.6 3920.96 11208 9508.15 1419.91 5065.31 2052.73 15122.6 7243.77 9117.8 4613.4 867.678 2025.07 3111.69 8115.28 541.426 14459.7 2006.22 9479.42 339.876 1121.61 113.029 756.402 71.7049 8362.93 297.385 4691.09 11437.4 9519.82 100.674 6223.46 1840.92 4033.03 7753.8 799.129 11062.5 8044.42 1335.92 391.813 172.131 2164.16 3162.14 70.4198 0 23.6207 944.26 7054.05 0 509.16 3182.06 5575.89 828.047 4671.28 2434.06 367.388 27157.7 178.222 2167.5 867.859 2382.73 4399.22 1335.12 450.805 1300.47 45.5315 32.8452 0 43.9456 4208.35 185.483 12.8455 185.81 427.677 31.2598 166.161 6669.24 9083.73 925.837 82.793 4535.09 483.529 13.8622 14735.1 856.577 147.863 713.746 285.121 4901.03 9149.74 7404.87 4614.18 8069.46 9322.82 15476 12776.4 10794 12109.4 13936.1 16037.4 13688 7390.26 7040.45 9672.46 17525 7419.33 2282.58 12705.9 9665.05 14639.3 858.76 14879.7 10934.8 14181.2 9425.77 1027.31 2580.51 11361.2 46.9151 6230.35 11955.8 4402.68 6817.42 6003.37 1992.6 8105.02 2980.92 5231.3 8387.97 7989.24 49.4928 9535.86 8999.43 11360.4 8113.05 5803.83 136.563 10111.8 6906.9 10229.1 12945.8 4299.81 12360.6 2169.6 11132.4 10823.5 7289.68 11129.9 7863.6 4138.52 8749.02 2449.03 8979.08 2413.34 6051.68 6130.34 9410.18 asparagine 2012.71 7.84123 90.623 0 75.9631 376.678 0 0 630.684 58.6739 226.792 55.4628 0 0 212.458 40.7535 0 136.525 79.6392 612.592 1389.78 10.739 155.618 264.314 15.9001 71.2843 459.727 440.986 28.5975 34.9289 75.641 2081.68 46.9938 89.4982 9.64381 735.801 0 714.152 24.6545 25.773 0 97.4036 0 99.8089 16.4502 24.7333 8.31085 20.3379 0 6.12904 494.649 0 754.836 477.918 23.7199 158.228 1367.18 1028 0 13.7184 4485.94 452.676 29.2964 816.366 1586.08 43.5697 130.678 35.9201 4692.26 51.5418 300.499 136.59 245.75 2193.51 35.0255 322.341 124.145 47.7803 1460.58 21.2328 102.672 271.97 57.305 147.657 34.2168 526.044 28.7376 146.93 75.0102 1183.75 469.32 91.4122 2297.47 66.3747 39.531 2912.3 2318.25 82.2398 4018.26 7.04259 129.591 39.8446 0 0 40.6651 0 0 0 0 0 0 0 0 0 0 0 7.6456 0 0 0 0 0 0 0 0 319.607 64.8896 224.014 4.73792 873.332 35.6122 0 176.059 0 0 245.25 0 2012.96 0 1904.91 26.7589 24.255 0 0 0 7.00344 4.5073 177.26 11.1718 9.59138 0 335.492 133.404 75.7192 0 84.1027 130.372 226.716 99.3776 35.139 87.8058 82.9853 80.8087 183.369 12.1339 2352.97 507.29 31.9815 59.9562 1593.29 43.4415 56.4033 54.4731 33.9926 34.0661 81.3495 33.3046 178.367 224.098 25.6747 65.3599 51.2772 3992.99 45.0139 1225.7 9.21194 6.34114 742.043 172.214 354.292 526.846 1003.96 424.265 838.253 112.335 58.551 62.8522 572.341 160.544 572.553 129.004 183.615 519.25 0 163.449 1056.96 3662.26 297.533 20.7396 29.231 116.965 1249.86 596.901 39.0387 74.7718 48.4272 1112.35 100.35 337.759 461.637 aspartate 13644.5 2257.11 14939.6 1474.72 7435.23 4017.53 181.107 7205.84 11394.8 9707.27 10196.9 19815.1 1311.42 1811.83 13098.4 8465.32 6570.26 20135.9 5087.74 26230.7 18707.4 17311.6 17351.5 10443.9 17786.2 8895.38 15978.5 20749.1 8292.24 6193.03 14653.5 31905.5 10566.3 19013.1 11396.6 22996 7411.31 9886.07 10658.5 11592 15422.2 13239.2 11851 18174 6101.4 12228.9 8378.92 12832.6 12650.2 5609.05 7410.72 9739.51 24308.1 11383 8623.58 5961.56 7809.85 18124 2315.02 8971.63 18842.1 21664 19758.5 17963.9 15252.8 14845.5 10132.5 7850.18 27304.1 18951.4 11052.3 15709.4 16553.2 26288.4 18766.8 27672.9 17927.9 13879.2 11852.6 13791.4 15982.1 17408.3 8801.34 8987.05 25389.6 3575.39 13725.9 12268.3 16301.4 12571.6 14421.5 10662.2 8004.01 13597 11945 27484.1 15907.2 7483.82 20765.4 9937.35 15683.7 3357.43 2790.31 1903.02 5818.55 2635.44 927.048 258.099 474.592 7662.17 1668.06 747.407 3025.42 3798.97 13461.5 2787.31 5533.85 10447.8 6231.9 3914.08 1201.84 6758.17 2923.87 2252.6 4794.2 5571.32 6019.2 12130.1 789.654 16677.4 1399.89 11882.4 2137.52 15608.9 133.073 10539.4 2283.55 19100 3795.91 21117.2 14199.5 15230 1386.39 3861.86 25109.4 6659.77 10351 5831.04 666.914 2272.44 567.172 7474.37 13567.8 25269.4 11620.9 9498.77 19586.9 9383.79 16897.4 12300.6 11452.1 11872 17054.9 20682.5 13429.2 19466.1 12182.1 15588.9 6250.46 23511.7 8029.91 16368.7 8287.09 19395.3 19620.6 11975.3 9814.57 16602.8 6709.86 5489.51 13261.5 7521.83 21054.5 12947.3 7732.17 18923.1 6411.08 13309 9090.91 19763.3 9527.46 18758.2 6705.5 12092.7 11092.8 6160.08 5419.16 25130 12393.5 11143.2 11234.5 19229.3 26389.4 4018.65 9983.02 13938.4 25818.3 16483.5 11340.3 12529 9999.95 15222.8 8971.28 8697.71 11924.5 9063.76 19817.5 11183.4 10409.3 7391.34 azelaic acid 218.768 115.022 467.787 73.1913 143.749 25.7478 32.0783 73.6899 284.636 69.4907 95.6349 234.768 121.762 79.1885 261.43 1047.37 457.882 172.442 57.986 77.6945 342.191 52.3605 209.353 110.054 689.036 311.027 309.688 3395.25 306.017 396.292 418.229 46.6541 2575.79 193.852 328.483 607.396 112.483 298.106 2003.03 1261.6 169.73 373.054 244.731 264.669 99.6228 67.8763 352.406 214.883 34.6559 114.55 30.2202 737.461 113.419 51.4978 25.9765 298.177 29.6617 157.203 63.1327 201.529 32.6191 320.56 99.1667 270.015 173.831 535.904 1742.9 196.832 54.4048 347.869 136.021 142.405 310.542 263.363 190.351 36.8257 127.826 126.091 120.993 13.7305 2897.17 153.526 1504.1 444.981 36.3925 24.962 54.7311 150.993 120.845 105.072 212.409 291.228 345.523 143.158 107.971 14.1782 418.923 614.022 74.0557 125.509 135.569 38.1873 248.014 63.3939 1230.34 286.936 50.9929 33.3357 25.1885 98.001 307.014 15.539 321.148 682.537 141.59 88.7996 743.529 43.8584 414.705 321.92 315.669 608.289 187.463 139.792 225.454 423.356 80.2756 37.5351 29.2158 96.0174 54.2763 56.7489 20.2192 23.0054 32.9079 60.3946 214.638 142.95 62.0653 85.2842 192.729 1116.81 77.8493 1413.6 33.0011 469.315 29.0543 485.911 22.4667 40.2817 48.9397 31.7768 87.6277 101.434 191.388 668.132 526.436 294.673 330.391 644.726 328.579 750.811 2433.91 549.805 223.158 174.475 232.87 292.54 236.983 139.303 941.696 424.553 2493.34 230.446 156.066 998.129 192.147 191.787 44.6519 163.319 54.5823 2805.7 53.3067 115.524 139.056 20.6772 138.113 189.445 176.321 120.535 38.2955 85.7707 91.422 38.3788 154.885 79.6006 15.8886 143.019 117.338 36.7609 74.9509 146.973 834.475 130.455 74.2763 62.9277 81.1786 216.302 108.451 1242.73 60.6765 142.668 134.88 138.891 28.8566 257.397 139.956 76.0397 119.928 150.757 butyrate / isobutytare 7249.56 2739.18 5383.43 2341.12 13305.2 775.591 275.838 3557.14 11734 7835.87 9259.94 5579.89 957.5 4825.2 9451.18 14044.6 7878.57 10740.4 1734.96 11303.7 3002.26 9679.86 9290.13 11353.2 5563.33 15728.5 9356.05 4836.18 6485.48 17485.4 5301.13 12451.4 4050.33 13056 6809.92 9917.81 5343.13 11902.9 23097 13834.7 4842.93 9251.33 19084.4 9529.15 2039.07 3991.61 17096.3 1108.69 628.375 2569.43 12165.4 4779.37 7323.51 8686.86 1935.93 1870.13 163.321 11465.1 1560.1 1419.25 5.81333 2531.11 13181.5 11856.7 8431.54 6113.96 1922.04 2217.74 3.85806 5189.72 10605.2 20135.5 5686.58 9714.37 11984.7 1574.84 7871.52 10784.2 5984.12 454.327 5572.28 6044.78 5270.43 1497.52 6776.88 39.5003 1900.77 4097.85 4471.01 1718.88 2870.44 8067.75 10673.7 3792.17 4883.96 3915.59 3200.89 2017.01 14.983 1562.6 9900.33 14034.5 2520.09 1709.57 670.472 1051.11 1785.04 11.6404 660.682 2440.18 2634.17 434.433 2331.26 1775.39 5242.48 10154.3 1748.69 1298.55 625.094 10162.7 5393.94 2740.27 4225.53 1129.35 8663.98 844.927 583.636 5076.27 921.743 11574.4 2585.88 4835.19 5305.11 1160.18 47.8069 2167.05 451.356 1755.5 1145.29 7873.31 11063.4 741.836 3364.24 459.25 7917.11 819.256 2942.15 1305.52 1699.64 1210.62 448.086 1693.72 2409.27 3332.48 3205.52 3334.64 11950.7 1919.68 4761.26 6787.08 6656.66 2589.79 2825.67 20323.8 5739.41 4860.63 7035.19 8358.7 3553.86 11564.3 5152.95 4763.83 2239.21 6397.53 8286.79 6262.26 8477.04 4903.15 3846.31 9687.2 4780.62 2739.67 8375.39 4616.73 2345.78 1457.68 2496.81 7943.37 1860.27 3923.95 4754.59 5873.78 1730.74 349.08 5177.39 1650.77 2178.96 3001.8 1837.72 2119.43 17218.1 5713.41 6467.93 1742.15 5873.9 4701.4 7055.95 8217.57 4591.75 11706.2 1294.34 7573.73 3279.01 9901.77 2766.62 2978.26 7159.91 12591.7 3598.78 6299.16 caproic acid 372.631 4760.43 2675.13 145.896 338.366 0 14.6226 182.8 25.4089 928.402 611.184 280.116 66.8449 241.333 80.0619 5662.02 300.569 14.7215 12.8472 285.235 123.363 95.8311 157.697 1816.88 3279.52 260.663 287.814 188.343 183.592 16050.1 7189.46 97.1945 1145.85 139.46 8575.57 7212.29 94.5441 381.114 19860.7 10666.8 194.398 11983.9 87.1972 851.653 479.739 407.423 8020.52 53.2909 29.6145 3.92456 28.075 88.757 43.1893 895.512 768.187 150.219 27.4056 2009.18 1095.73 5277.97 12.6599 159.422 187.095 331.398 100.234 6600.91 650.867 1583.95 7.13839 1285.13 679.65 321.705 278.442 242.255 138.014 2978.76 1868.77 823.344 935.489 0 1129.26 637.439 2443.58 142.519 11588.5 8.27591 159.05 2438.05 143.456 8.48991 389.073 9396.56 6609.75 440.1 373.649 111.102 353.688 569.642 27.7516 22.0113 32.2814 5599.2 11271.3 103.533 900.769 83.7701 112.95 12.9674 4945.59 1273.07 7134.8 19.7924 512.435 3914.97 534.638 200.334 846.71 184.978 1576.95 7482.94 6616.48 6323.45 202.366 57.2774 162.528 667.305 65.8067 2965.59 28.1757 11.4212 13.121 0 11.3987 1998.76 61.3798 78.2286 27.5963 34.5229 189.086 71.734 0 271.144 741.593 484.151 2574.76 2277.59 7.57445 1603.78 363.871 115.302 58.3826 709.139 66.8901 68.7891 154.062 1350.25 7083.18 212.719 153.265 345.163 3716.09 87.1549 419.089 16771.7 4655.52 291.773 5690.5 36205 3724.81 437.643 2912.61 2535.18 689.854 145.729 3339.31 5632.9 167.988 58.0117 125.453 57.0926 4045.33 1599.21 0 445.049 147.744 33.7396 55.8534 39.3121 90.624 218.237 4756.54 311.808 413.619 9.11453 212.412 514.335 125.215 35.6372 244.907 11.7166 63.1121 80.3523 6902.72 125.369 269.819 952.251 409.107 7119.56 5559.6 409.528 37.8567 532.953 198.569 768.335 69.9242 88.2808 449.537 468.409 125.097 49.966 caprylic acid 31.5278 487.625 20.4815 47.7683 36.073 10.1261 17.8093 33.7013 92.1223 7.96561 26.4076 77.5946 39.3866 13.1454 200.332 420.66 339.083 24.7032 56.2231 66.3441 87.4174 22.7692 27.9793 162.632 547.407 151.119 82.5464 96.3772 79.7205 2136.79 3065.93 26.2493 153.589 31.2631 4116.05 892.663 794.496 66.305 2610.27 582.009 64.8222 7667.25 46.9101 160.383 336.583 44.0906 551.013 606.583 172.876 8.77237 18.956 47.1884 20.3838 9.96265 16.4903 1243.89 613.899 129.739 320.338 5806.98 66.2826 48.1061 54.4068 75.9869 52.0538 2724.53 79.4445 559.823 666.07 23.276 47.7705 35.832 1823.36 28.5603 46.3383 24.0636 17.173 4817.36 26.4771 27.2689 149.789 181.143 194.455 65.9084 28.516 29.3104 17.9068 9.81575 668.966 25.7157 81.9944 2500.65 561.966 3748.91 141.941 6.28157 50.6833 231.211 308.578 25.6092 35.7063 8823 9544.65 39.0769 153.764 21.1004 338.438 62.763 63004.9 83.1219 1117.09 19.4893 296.084 3026.69 654.762 186.843 158.919 227.639 699.206 315.444 112.006 724.673 27.2448 59.9629 38.9884 466.135 47.398 62.5174 14.4713 45.5495 21.2683 20.7479 79.2188 10328.6 1069.26 149.696 35.51 109.87 61.7202 49.7086 5.32558 117.078 19.5067 174.593 53.9544 908.74 31.1856 418.786 5487.83 54.0323 24.3151 61.8838 20.6666 107.614 534.972 12834.1 10176.6 176.029 145.404 68.3607 529.292 89.5764 91.4405 2609.3 1961.6 119.109 296.64 39262.7 2232.74 113.654 848.233 771.633 166.696 81.6233 115.24 1591.24 45.0582 191.679 980.886 262.082 3857.72 823.282 6.35193 53.2356 942.475 64.2601 674.632 26.3919 63.6734 79.9205 23.3404 7156.04 9081.76 22.2359 58.616 57.6478 302.966 100.258 726.011 49.5381 44.8339 21.2263 2533.91 21.5335 108.625 790.253 90.8836 2329.87 1916.85 51.2457 24.1588 33.1299 66.5769 4113.6 206.765 32.4804 45.2288 79.8256 117.058 820.711 chenodeoxycholate/deoxycholate 28440.3 7860.43 5037.54 34152.8 38985.9 3270.4 1112.26 47021.4 19624.7 19551.9 10192.5 8296.04 5073.81 19399.9 17849.4 23466.5 66516.8 14564 795.592 47018.1 12169.9 14251 1585.65 20973.1 3901.41 17547.4 15651.4 25978.4 8690.36 64986.4 7486.87 2351.52 10901.7 8262.78 11462.1 14312.8 15256.4 17504.3 46610.6 18110.3 29529.8 2223.88 42536.9 29947.1 5905.62 40767.4 27270 2712 17275.3 6257.59 1767.86 7054.65 10153.6 4551.81 1044.58 30821 1468.26 12168.3 40533.9 22680.8 13208.4 24790 56701.1 23174.4 26067.8 2417.76 9144.29 5718.37 464.119 21388.9 36219.2 8972.74 45312.7 4594.61 24539.2 0 43483.6 54230.1 23701.9 398.868 11586.5 36532.3 23716.5 36337.2 169.71 15285.7 5593.14 2985.71 6378.56 15087 6940.69 9173.81 18164.2 50413.5 29494.9 588.853 27545.7 3368.49 6090.97 4449.21 30049.8 12040.1 11997.7 427.139 5309.36 16436.6 1790.6 9.06163 7487.88 8498.13 34239.7 892.095 1055.6 14781 19805.2 12441 15092.3 19420.8 46223 46143.4 40933.8 20473.6 22397.7 10838.7 19493.3 16917.3 4291.84 1851.26 6010.3 9380.71 9544.33 9077.48 20090.8 34475.5 6278.61 8710.18 2787.77 7926.79 31684.8 634.223 9210.09 2978.93 19108.5 8806.6 271.293 9557.97 439.13 12685.5 27071.5 5595.44 4559.5 1358.89 9614.71 22479.4 14991.4 7167.96 10346.4 10251 10759.4 26974.4 27392.8 21126.2 26523.2 17575.6 9623.06 25540.9 24770.5 25675.3 4304.45 6353.01 32452.9 13615.6 8439.62 4780.42 24792.7 3550.85 27108.5 7704.86 6319.8 18060.1 5153.09 10943.4 11226.5 16161.7 5527.37 7457.36 6172.28 308.868 9876.49 3263.63 584.093 5722.01 4278.03 6002.3 12756.1 850.569 11596 15657.7 53343.8 23106.2 11477.3 53703.1 29490.8 19610.8 1307.23 8646.26 21134 15180.5 36245.6 33114.5 381.915 66167.2 27819.8 17316 7094.21 6808.49 12538.8 6195.38 13284.2 10419.8 cholate 268.064 122.987 486.275 3504.61 520.209 23329.6 8065.64 23836.9 4127.12 20836.8 293.272 162.43 693.726 616.866 372.833 122.435 957.255 2420.93 4930.19 46997.2 167.152 30895.4 31.3137 384.273 40.4317 2863.93 634.31 1123.45 87.2727 4074.15 73.3739 3371.26 169.565 309.833 334.857 574.086 245.41 12670.6 384.014 265.259 664.759 23.0929 14462.3 935.922 40698.6 396.589 222.439 5192.72 52562.9 33137.1 4054.08 176.336 193.189 417.533 4156.34 649.183 6068.57 25998 74.3678 439.316 39054.6 6734.58 1869.41 151.461 5883.59 137.446 28.7891 69.7373 6150 1346.74 5038.14 10412.1 3208.54 1379.74 40.6221 0 17639.2 208.42 482.941 1673.97 97.2176 464.943 133.027 98.5729 15.9193 6053.82 17886.1 16275.1 14197 25772.8 153.488 29.1222 643.685 3999.85 960.943 1597.97 502.665 33.0388 39217.1 492.432 9922.27 1301.08 178.443 170.997 114.064 434.403 1059.7 177.896 21348.3 31167.5 85.3084 12196.3 43.7291 50.0875 218.537 26.048 76.398 22609.3 1055.37 1005.21 35.1387 151.498 325.342 307.79 2722.66 156.928 55.1033 4410.01 14385.7 39050.9 17319.8 37632.3 61082.1 1085.96 28895.6 3860.13 135.941 20779.1 12891.6 2820.27 21581.4 127.243 9400.9 255.477 11081.7 78.1583 266.183 244.03 7988.57 13783.6 107.165 264.328 88.8129 2076.04 704.831 65.9372 284.596 1150.18 51.8324 287.944 278.959 360.877 530.689 285.699 57.4925 374.449 248.035 115.552 309.823 426.078 122.265 479.169 40.4867 16277.3 4340.96 299.477 16.1557 18253.6 129.378 32764.5 22.3702 47.6359 18066.1 115.152 265.686 23352.9 14.5313 2834.89 88.2518 60.546 39.5568 53.6256 99.3081 40970.9 122.125 98.2338 23064.5 909.814 426.031 6602.27 33475.7 7374.72 79.2399 59.6841 17.1757 25408.7 118.434 141.776 980.101 47.5621 10.8855 1791.99 125.939 1196.97 18279.3 75.8899 281.981 14965.6 886.436 3824.43 citrate 222.61 4181.75 741.898 3514.5 142.965 179.297 12531.1 5553.69 1909.14 499.202 812.419 383.209 6527.98 4682.46 243.582 193.709 37.9559 382.681 1421.71 603.123 272.078 236.492 1783.1 494.763 174.803 1101.93 918.054 541.337 1067.35 66.5758 48.8147 375.686 115.581 373.823 1659.71 1114.91 764.48 226.459 112.165 221.871 787.777 130.414 1182.89 161.759 169.09 308.818 494.354 1227.8 1224.77 597.298 347.296 7492.43 423.272 168.294 1999.29 5549.89 10948.4 187.056 7064.53 5345.04 6346.89 2119.98 145.938 150.072 8165.85 337.155 730.291 738.79 2407.55 117.977 250.263 1598.29 128.328 3705.14 194.458 924.832 4324.23 145.485 154.923 3073.99 44.8261 289.783 208.443 406.671 663.055 2781.94 181.204 521.803 280.199 2166.33 225.391 541.301 649.117 260.329 197.994 310.806 307.658 113.32 2600.43 1260.29 196.392 434.168 6333.24 11707.5 8135.33 5119.37 5007.42 15459 6225.12 4883.75 6056.45 5217.1 4640.49 5735.68 6100.46 3053.93 4965.51 3921.55 4106.04 7376.55 4794.84 4067.69 4900.95 6342.25 7535.51 6699.55 4562.11 272.034 5858 710.331 14593.8 2885.3 388.922 6989.15 10603.5 4592.05 10926.3 4976.95 5908.34 11810 3277.65 7179.18 9779.29 6041.67 1196.88 7388.68 281.14 9000.52 8791.21 8519.76 6710.43 105.152 423.766 2063.83 605.8 198.454 298.224 768.763 135.872 451.872 605.158 201.685 332.476 354.576 168.318 153.921 735.799 171.203 344.328 210.004 83.078 670.93 280.903 236.062 315.664 597.388 157.837 820.065 52.5185 669.959 613.426 94.0008 174.358 414.939 108.829 494.184 68.834 75.4902 172.416 42.0217 62.4764 262.492 144.248 972.881 239.209 295.781 582.391 334.09 154.186 124.951 130.978 210.183 209.333 306.035 249.235 310.496 187.541 360.493 510.352 234.749 872.985 112.07 49.3442 768.762 335.314 316.808 310.874 386.866 181.295 275.847 citrulline 3492.83 469.472 2572.63 401.235 1399.92 739.925 0 529.949 1609.75 1307.37 2261.46 2707.96 382.337 630.224 2365.48 3053.79 1316.69 1594.52 2648.32 1973.23 2705.63 921.63 3905.13 2081.42 3579.32 1141.85 3708.3 5395.3 1501.57 2036.78 4200.05 4534.63 2882.21 3849.81 2872.98 2853.13 2024.65 1787.08 2503.66 3483.02 3881.76 3155.36 1569.96 3243.76 923.881 2882.94 2189.23 1066.41 1542.81 493.996 4259.18 490.727 6900.6 2012.44 1140.36 310.73 126.275 3547.84 224.038 661.669 2455.48 5969.84 2739.34 7140.41 2167.85 4489.9 2451.35 2450.07 4220.85 5871.17 2605.52 1601.66 1510.24 2546.96 3986.07 3719.08 2280.55 1692.72 2910.01 3110.63 2112.08 3524.68 3984.42 2812.84 2606.28 747.002 630.505 2158.75 2948.27 752.044 3475.28 2094.94 2783.46 2822.92 2867.38 9854.91 4342.92 1247.5 741.004 255.124 2558.41 306.234 406.111 55.0379 256.254 261.49 182.847 86.7034 7.05036 1037.23 108.933 125.424 115.132 294.67 1051.74 293.531 304.45 686.522 439.482 355.142 149.582 413.314 195.123 288.757 444.807 435.158 617.282 1899.12 139.012 89.0576 116.146 765.926 116.967 1853.29 112.356 556.185 201.769 203.037 735.689 1520.12 907.832 395.831 269.644 197.871 2033.9 830.392 1291.67 387.943 61.7883 217.536 35.6304 2757.04 689.304 4050.37 2556.73 2800.65 5061.85 1695.25 3447.74 3067.09 4411.2 3750.6 4026.7 4327.81 5763.39 4344.3 3754.35 4228.6 1683.29 5056.46 2468.72 6001.83 2371.67 8298.71 5369.29 2951.71 3239.29 3754.45 2144.6 790.826 2123.08 2748.6 4872.77 4592.18 3469.97 101.036 2840.46 4822.54 2352.53 6703.96 3455.39 6556.12 2840.58 863.142 3310.33 1818.84 1377.51 5663.52 4656.24 3864.65 2134.06 5363.63 8605.81 1332.51 3728.12 3531.28 3088.75 4116.65 1616.53 2049.91 2409.65 4692.26 3676.15 1846.25 1541.16 2231.44 5625.41 5939.62 2357.34 2043.85 cystine 30.2932 0 52.1934 0 13.5342 9.68421 15.9491 0 12.7219 10.6561 21.2697 21.2525 0 0 14.2283 5.55428 2.42737 30.3839 5.12127 72.8519 57.3645 15.2152 12.8029 12.48 5.80041 10.3958 16.7867 11.5402 0 9.70516 6.15063 516.389 5.7647 19.1996 10.542 21.1193 4.643 11.7045 0 7.32524 20.7822 3.09652 35.4288 28.7079 9.59474 71.33 0 16.259 606.046 10.6197 113.454 0 319.155 29.6161 163.952 0 448.816 28.8705 0 0 2485.16 14.838 29.8952 50.3446 18.4334 20.3093 12.6158 12.4439 4725.09 15.5423 15.4061 19.3505 35.3014 79.1853 24.6472 448.224 23.281 13.8834 29.3597 980.044 9.58777 44.5427 4.9053 17.8967 92.3748 540.975 8.04698 36.2088 17.239 434.476 18.1422 4.71919 13.2548 102.093 12.9663 520.286 17.4657 6.06031 2044.06 0 8.91644 1.34128 0 0 0 8.64771 0 275.345 0 5.60476 0 805.001 0 0 2.16141 0 0 17.4635 0 0 0 0 0 0 0 0 2.29997 139.914 0 58.0904 0 54.1319 99.4199 27.794 0 11.5789 0 1047.94 2.79056 335.881 88.7031 0 0 0 100.809 0 18.2575 0 0 0 0 7.4885 3.59277 43.1811 8.94461 6.76608 43.1912 2.23443 7.37479 9.16593 20.4397 6.28357 7.36782 21.4155 7.8018 17.5466 12.4657 14.4186 3.35895 14.7119 3.90454 15.1361 4.49826 62.3611 13.6645 7.9449 8.44665 28.7694 0 6.06746 9.70368 0 106.333 8.69931 24.9975 45.6787 2.13605 31.7381 11.5775 44.3628 16.0537 36.4145 5.19846 343.086 9.64526 7.43478 9.56767 105.448 8.28681 38.4479 15.9586 21.1809 29.9618 0 12.388 11.5069 42.1695 12.8493 0 24.4871 8.11195 19.3592 8.72662 6.7125 130.371 4.32015 25.8004 46.8583 10.3999 5.60813 deoxyinosine 4.42134 7.58341 99.0081 7.3636 454.392 28.4307 0 29.228 134.699 442.723 20.4818 648.723 10.7595 19.1679 133.109 356.077 3.24001 229.577 17.5242 145.679 165.29 47.4567 524.789 645.687 1346.26 577.213 515.893 1795.64 85.1676 191.231 1168.56 68.8278 491.463 176.568 922.804 381.782 128.747 959.163 359.599 725.275 910.35 306.233 84.3935 52.6756 228.045 4.95163 540.463 333.205 156.069 3.93656 191.349 84.6552 53.8767 429.351 233.337 129.9 170.234 843.464 7.56926 27.7063 26.2022 1163.11 76.0517 264.825 13.5869 685.809 187.208 604.836 40.5659 68.6484 210.244 526.755 113.549 662.247 188.104 26.7739 228.271 0 171.965 8.3755 65.1631 1283.96 1040.18 125.997 362.857 13.7235 119.655 61.8204 449.852 669.019 266.96 1940.29 443.744 6.80453 203.381 546.771 1032.55 613.557 26.665 39.6598 76.2379 10.3595 18.6938 8.84423 13.8853 16.9391 4.16461 24.8524 0 7.07 15.609 3.61385 9.4348 10.9921 8.15149 16.4436 55.2107 11.3928 14.6302 98.6609 0 60.9722 0 24.4806 0 112.324 5.84411 167.865 11.2903 25.1444 8.49595 90.4571 188.234 23.0219 0 19.1492 16.3408 216.092 13.0923 124.395 63.515 255.765 26.4607 6.18643 290.887 8.63777 18.7827 22.6668 0 7.33173 0 8.36599 22.9839 139.931 92.19 117.547 129.708 130.837 1877.66 701.309 999.079 763.527 318.125 1587.33 1119.01 1260.4 859.694 5768.51 142.779 1430.36 452.946 4137.16 1164.71 576.702 967.464 3573.94 166.411 283.794 652.027 727.621 1180.7 51.5734 1252.78 2306.21 16.5876 850.375 94.1699 1648.82 169.799 715.489 196.968 1276.88 422.325 87.5317 1027.13 186.951 527.605 2373.83 536.558 1082.09 303.899 1147.24 1845.95 111.607 429.52 526.741 2732.07 2812.03 2698.33 168.872 1545.59 1133.08 1659.32 906.605 98.5996 398.9 1146.41 295.167 293.817 378.452 dihydroxybenzoic Acid 155.13 5795.78 369.897 325.144 733.481 97.8884 1349.24 955.209 911.738 337.884 1220.38 773.632 1626.02 2946.1 935.188 889.541 416.852 1922.51 871.639 592.177 159.303 352.779 2233.2 3634.79 231.844 1690.71 1273.35 243.5 1037.01 400.064 189.859 69.6978 190.558 1684.59 965.44 1951.99 425.508 4530.6 137.404 873.525 1811.49 199.791 1056.51 577.362 164.708 185.949 1130.98 230.832 225.201 424.358 746.103 1487.13 641.467 892.235 217.655 684.87 139.967 889.887 118.716 534.619 41.923 342.865 723.574 768.726 1361.06 322.673 135.576 962.117 115.692 119.078 693.227 3014.35 259.98 2217.11 5499.17 0 1588.5 480.081 503.895 124.412 222.112 333.961 343.414 154.5 17.336 140.244 495.095 293.16 871.106 108.101 1411.78 152.466 885.232 393.908 717.243 107.136 620.619 178.838 144.49 716.9 286.323 412.782 221.27 5401.05 172.317 2450.37 1031.9 1185.3 177.809 963.342 756.961 4969.85 69.9397 542.531 1273.61 174.032 59.3153 694.377 250.236 1183.63 1957.15 1252.61 1597.23 422.389 2929.22 1764.7 2711.35 480.855 774.274 1308.5 1525.93 1946.38 975.015 129.771 160.957 2987.23 519.302 96.9984 267.706 640.715 912.047 430.898 1132.54 583.593 924.209 1152.71 625.427 1476.19 1023.18 2072.55 1695.95 309.006 991.31 1072.22 1082.7 176.658 163.55 171.234 106.319 507.824 1261.59 209.791 141.457 446.447 270.781 815.112 1415.69 426.618 252.205 1503.72 142.61 576.364 144.975 184.166 1960.52 373.342 358.076 542.134 610.68 2513.25 326.127 154.242 902.148 673.452 395.653 270.87 393.662 2045.84 262.657 170.986 828.519 446.763 377.048 243.626 335.19 279.376 311.531 254.602 102.062 752.431 1021.43 464.804 1164.25 190.066 455.777 476.782 513.839 409.508 351.8 416.215 128.683 411.251 440.229 97.4153 83.9709 1947.9 1202.26 631.419 135.205 395.601 docosapentaenoate 31802.2 45.2582 484.028 7926.97 654.778 13612 1162.19 5149.94 1283.21 565.497 3535.39 662.656 205.612 1454.65 127.832 56.8181 120.6 1434.89 323.364 757.26 2241.08 1103.21 185.85 3020.3 142.908 230.33 828.898 121.666 102.157 1212.84 110.412 2055.34 26.9496 309.395 510.979 148.387 273.323 425.315 43.8662 63.0282 1438.92 33.9554 1823.96 1348.51 4644.81 3120.65 172.726 134.901 2000.43 15333.8 3073.59 215.117 11042.3 4438.78 945.986 1001.99 294.086 1529.12 189.835 1369.7 1275.28 2239.96 4974.14 2568.21 946.318 81.0558 66.7401 162.274 1721.7 3452.61 7706.73 1622.23 3475.22 1934.55 124.01 2830.35 2431.73 4449.75 3296.35 6536.31 47.541 7190.99 245.755 561.892 5006.44 2453.95 1375.77 4657.29 1624.57 2121.54 457.593 258.066 187.739 3841.15 715.218 3346.01 1102.59 233.999 808.447 821.056 4399.09 2065.78 87.5143 984.705 170.88 420.263 347.757 1243.68 998.933 2390.79 333.836 17904.6 77.5995 129.573 451.605 21.5369 339.083 6763.44 565.654 339.056 574.101 127.571 5787.63 967.375 2217.79 306.201 62.5684 1581.24 3376.33 4644.22 1541.77 3400.94 974.373 12724.9 524.382 1982.66 10954.8 672.708 6477.79 2231.77 487.386 294.222 6985.78 23.3086 1551.32 133.46 819.187 150.21 1256.13 3665.18 112.805 864.011 222.439 845.796 722.191 90.3507 332.489 142.645 241.438 80.3579 88.1465 56.0933 67.5652 188.246 205.756 1551.65 434.311 124.736 100.303 169.48 73.1305 360.327 48.9427 8248.9 141.444 12.1542 225.934 551.93 221.762 270.212 554.505 57.2768 1135.87 1539.3 478.327 2810.25 60.1781 3521.57 423.271 46.1958 1672.79 275.171 71.6259 1509 667.263 7955.6 1019.55 766.2 205.445 3966.12 4315.98 1538.92 18.8516 368.523 130.005 3895.46 84.4477 106.129 182.84 90.2502 431.182 4746.19 308.859 143.366 552.819 755.182 840.612 924.91 317.781 594.959 eicosapentaenoic acid 6560.82 45.2677 162.148 1020.76 172.915 205.988 780.134 35.4565 134.529 110.058 360.832 151.486 337.808 101.179 37.6483 0 112.283 641.728 94.5884 319.039 61.5614 1340.84 142.069 4636.92 59.0209 203.916 11.4542 53.4451 0 62.5142 81.2321 750.088 0 146.751 103.151 42.562 452.879 1109.94 50.141 125.244 90.8624 0 390.098 126.456 458.287 565.388 305.119 103.686 116.903 481.878 1394.67 24.9438 3768.16 1364.12 2118.47 173.438 233.536 1176.36 0 368.579 3393.96 210.278 99.0519 56.5749 175.572 37.3284 174.52 103.743 591.778 129.443 8868.31 111.81 433.611 2064.86 246.652 999.352 239.674 69.8673 444.782 2966.1 0 3521.41 502.668 125.052 1239.52 875.495 112.009 1207.53 41.0344 2745.17 173.678 176.673 172.192 1790.62 157.461 600.138 76.8059 130.891 2596.24 44.2056 204.24 1655.05 0 1047.84 157.278 234.247 185.089 4115.19 62.2713 814.277 149.033 25876.6 101.578 280.952 107.753 0 118.421 715.015 0 177.383 138.156 0 4661.99 65.7278 204.359 251.104 0 3709.04 1261.54 187.995 196.932 655.609 288.569 141.742 604.043 66.2784 493.592 209.368 942.279 567.485 189.305 123.597 841.496 0 769.798 101.256 157.165 112.48 9078.98 239.192 0 120.674 342.552 3766.4 76.4075 163.439 211.077 0 231.305 0 116.092 85.8903 162.333 208.121 70.3889 276.897 109.446 186.074 0 645.643 32.1896 71.2106 0 313.916 88.0838 12.6615 102.009 44.5888 92.0508 707.36 218.621 133.374 235.838 136.405 0 95.2755 39.4604 1761.44 0 93.1597 452.344 205.118 101.423 371.907 74.9617 14078 348.648 475.251 190.748 106.554 1187.64 147.724 0 135.412 0 1684.32 0 93.7254 90.3382 75.8442 154.54 509.338 197.626 186.199 985.701 195.603 498.605 866.809 110.296 135.088 erythronic acid 132.402 58.5786 197.944 78.3484 138.55 875.379 68.8873 117.922 250.491 1059.65 335.654 480.857 131.105 137.43 511.132 86.9453 142.734 763.638 657.667 1210.64 179.569 770.78 268.683 350.72 161.673 338.065 163.669 255.626 1164.71 57.3492 160.333 488.217 124.245 263.046 161.415 180.974 132.875 1434.95 57.0558 81.6544 89.6523 157.728 506.87 2900.38 686.94 577.809 154.104 1405.63 2576.04 961.772 289.596 225.372 331.635 157.316 1466.88 94.8224 723.679 1571.27 62.5711 110.845 7767.53 3041.97 276.716 183.181 663.524 173.837 88.2215 99.6689 1318.65 105.886 81.3511 4499.26 2493.62 282.353 2056.7 2468.66 166.071 637.053 248.274 856.814 246.474 354.128 205.141 54.5687 1473.94 1119.57 492.526 202.446 648.016 4168.96 207.822 194.607 222.808 1219.91 344.633 966.331 272.519 97.7658 2819.93 337.024 1536.44 91.6842 72.842 181.648 131.108 77.72 170.041 255.322 387.125 141.289 64.9049 671.401 85.8607 74.4043 113.266 78.545 75.1974 138.786 65.2086 71.4728 62.5599 76.2178 921.182 74.4477 342.788 251.532 52.7677 414.028 45.2504 304.95 2958.43 1211.18 3237.24 57.3125 921.786 172.045 146.705 3079.9 281.705 422.492 1244.81 245.961 79.7165 283.461 7231.82 75.0936 362.649 179.963 313.946 366.416 57.3698 1237.63 1167.11 521.712 371.351 262.938 317.888 1079.06 363.734 340.729 698.322 383.579 252.739 291.214 550.499 1721.55 1066.98 396.502 572.31 859.868 129.73 2789.77 358.661 1434.41 449.479 171.997 728.458 3048.27 274.65 1173.29 899.658 57.1431 947.872 532.258 392.968 1020.32 168.492 920.911 213.011 622.002 374.425 568.591 286.318 1460.42 337.148 165.201 678.56 2074.37 145.834 1448.39 2651.35 267.169 266.661 236.417 503.534 639.982 212.066 446.934 225.153 710.755 73.1307 469.835 84.283 51.3075 1607.19 851.982 302.211 1225.12 86.794 192.935 ethyl glucuronide 0 5.82079 0 0.928466 0 0 119.615 0 77.9911 0 439.655 198.173 90.3602 0 0 3.88408 0 41.2442 47.6086 1654.32 0 0 0 40.9982 0 0 1720.11 0 0 0 206.943 25.883 0 0 0 2623.11 0 0 0 0 122.393 0 132.766 0 0 480.938 0 54.4848 14.2582 0 1.07167 0 12.3316 3.46733 77.4396 0 13.9422 0 0 0 65.1994 1310.88 0 0 0 18.3924 0 21.5963 0 0 0 0 60.2404 38.1396 282.941 23.4622 0 25.6721 13.3056 13.4938 0 1258.12 0 148.369 6.5475 53.5267 0 121.794 0 113.604 71.2872 0 33.4209 0 111.584 60.8324 85.8043 96.2764 0 0 0 0 0 43.8346 0 1.47616 5.56897 0 33.0286 0 39.1379 1.5172 0 0 0 0 0 22.1065 32.9999 0 0 0 0 10.6245 0 26.561 31.1263 0.675314 26.9007 0 67.8732 204.594 425.956 0 6.04294 0 32.2061 8.83425 0 74.1935 0 21.4409 4.51886 0 0 28.3477 0 91.1257 94.1962 225.72 10.0669 0 0 0 0 0 3.92683 182.142 0 1.36468 108.327 0 0 119.843 0 272.869 0 0 0 100.086 0 0 0 0 0 0 912.752 4.02134 16.5732 3946.69 78.6389 0 80.5519 3519.55 25.7164 12.049 151.14 46.2389 32.0512 100.812 26.8691 176.267 396.014 5.05582 37.9673 47.2565 5.04407 0 340.723 419.529 0 0 89.0243 46.9774 43.5496 63.8489 21.3509 118.04 0 0 55.5169 0 609.095 0 41.5966 130.326 0 11.7199 38.1694 0 fructose/glucose/galactose 608.145 139.316 257.222 193.868 577.017 135.832 301.162 1895.61 766.843 1889.67 998.05 380.793 375.295 428.049 1035.23 161.435 391.406 1265.34 192.714 1043.33 1578.56 385.371 963.448 897.439 290.183 1215.19 640.267 1637.56 290.809 1144.27 208.169 1143.64 124.205 1133.72 449.668 747.539 1416.39 1115.92 229.757 340.582 172.194 243.375 741.877 1072.48 455.619 1206.79 1261.48 261.435 439.556 478.983 579.703 690.988 1125.29 607.348 349.265 250.238 1144.29 602.566 50.0848 209.334 891.835 1959.55 252.486 655.153 287.749 311.59 547.365 769.979 172.653 264.771 1100.79 1132.14 212.872 2563.94 776.202 1547.24 625.543 625.948 733.672 417.563 377.969 299.756 439.334 1328.12 391.469 221.101 263.156 633.32 785.799 993.851 968.99 224.748 648.676 256.789 974.637 577.991 906.087 151.748 204.903 203.128 1100.38 1402.01 341.806 500.455 177.304 1423.12 644.093 449.233 240.029 536.045 119.665 217.198 47.8944 112.068 110.475 268.623 84.6325 679.14 59.7159 975.909 254.418 154.42 828.586 726.005 1366.16 409.977 232.108 430.266 40.8225 755.334 108.661 666.75 0 510.035 282.496 625.743 624.677 2786.46 476.681 2787.56 1447.98 72.7936 747.933 46.8695 728.492 206.61 403.641 250.801 157.092 877.127 44.8158 406.021 431.171 635.069 324.784 421.455 629.25 306.044 432.107 366.209 728.684 237.855 265.295 508.652 392.5 1206.96 2276.95 867.847 469.735 2468.19 150.877 510.96 278.236 2093.28 2767.22 624.851 964.588 2376.18 671.75 1208.87 578.363 232.852 2230.65 444.776 1352.48 382.498 271.391 532.349 1066.93 1688.32 592.882 1449.43 810.532 1449.48 474.495 187.03 1075.52 1827.51 637.019 643.075 1592.89 2301.24 391.321 271.767 625.043 421.269 391.948 1682.95 1660.86 231.295 536.788 2251.06 947.457 490.375 485.394 664.675 1736.97 726.068 471.851 1576.36 fucose 25.6215 9.05772 67.0502 18.2726 20.4126 5.91638 26.7207 27.3625 14.1663 10.5374 52.4331 22.3332 17.9615 24.2502 26.767 7.16158 20.101 25.3438 5.68373 51.444 21.6647 45.8312 185.693 74.8729 13.188 55.3549 14.096 10.4894 12.4858 20.6829 11.8076 77.2065 7.66987 50.5296 63.8504 10.5146 32.4262 20.9046 16.7557 39.533 12.6873 16.8513 125.013 189.54 51.346 14.6425 42.7912 18.9374 32.1529 23.3754 7.77051 46.6172 52.3263 10.9677 30.8913 49.4965 17.4662 14.0723 20.0105 14.9814 22.1678 34.109 17.3662 12.6767 14.217 16.2161 10.4599 6.62868 53.7838 17.0598 20.8647 67.3813 19.5179 53.5561 29.1779 391.56 39.2021 41.0137 26.2941 51.9629 7.21534 17.0426 16.2693 126.138 10.8423 17.1681 32.5033 24.1932 32.927 22.5931 13.641 25.0328 18.5702 20.1863 30.5404 11.2907 18.1099 5.5405 88.3714 18.2637 32.4552 17.361 6.71873 18.5592 12.8313 41.3301 99.0114 10.9958 3.22736 39.1272 8.44969 15.9928 18.7141 36.82 7.94792 12.7673 21.6949 32.0022 15.583 59.7885 10.8076 20.4171 35.6273 395.622 82.9357 10.9898 17.8827 22.3579 59.4233 21.8086 27.1649 111.981 49.4036 20.2044 22.6399 20.6418 89.3304 39.3409 45.2985 30.8189 34.627 15.7059 53.5546 0 100.823 6.67182 25.3664 9.36076 23.5858 39.7288 12.751 9.84331 52.5815 52.8868 13.4259 12.9406 32.5867 53.8417 28.5112 18.6769 29.2056 14.2876 26.4578 20.9526 39.9789 14.1096 50.4847 44.7459 27.2207 32.9246 4.34332 53.4665 10.1102 43.5704 29.2667 24.7899 35.6443 66.5631 19.0832 35.6414 44.4638 21.1924 58.6271 14.0214 33.9342 44.9531 26.9933 14.2005 18.0014 31.4083 17.5369 19.0738 26.1418 64.6556 10.5495 7.83171 28.7967 25.1164 64.7529 65.1681 97.2171 92.1262 23.7359 18.1944 19.9908 43.434 31.0891 26.5582 16.4326 12.3368 27.0465 32.9194 37.0902 18.6606 20.1393 24.8944 29.4583 28.2698 28.0438 32.6716 fumarate/maleate 1156.86 125.779 2013.97 79.9481 2179.02 221.679 208.673 275.842 836.192 907.89 1135.68 841.329 222.585 34.7108 2150.39 1400.78 1147.52 1056.76 345.648 1969.69 1230.27 1483.91 1786.33 2456.7 1139.92 2487.47 1541.62 542.977 1734.85 849.229 1891.61 915.795 1367.57 2195.32 2183.19 1693.21 1676.15 1735.09 1162.08 2185.56 1189.43 1931.39 2275.61 1720.1 1333.11 684.097 2937.61 597.485 927.894 1473.78 1597.07 308.967 2124.64 978.116 711.763 162.423 727.417 1569.63 0 194.823 46.7638 320.923 755.356 1288.37 237.439 1472.43 1149.26 1814.03 376.829 907.309 1537.18 1496.06 1520.33 1796.06 2225.41 3215.14 1570.22 1185.39 1218.47 1693.58 1716.11 857.316 2397.05 205.741 2178.73 94.8487 147.428 1105.84 427.269 176.05 309.083 2027.83 1748.67 1475.21 703.255 2569.08 1066.87 1235.1 1262.55 429.315 675.399 908.169 141.596 305.342 449.854 151.757 262.06 143.032 102.014 282.657 66.79 102.022 127.487 230.174 251.178 161 226.178 284.587 138.141 317.525 305.317 157.819 157.786 160.191 166.186 354.293 112.671 836.056 96.198 1050.38 302.677 773.936 1991.34 476.303 369.888 469.655 127.782 918.539 153.209 1603.2 1672.64 593.697 207.24 167.238 2447.38 192.185 395.659 170.3 89.719 80.7197 80.9102 114.272 198.019 393.256 160.977 1388.33 1726.35 1091.28 1376.31 2122.27 1979.37 1591.96 979.891 1588.78 1743.18 610.841 2596.65 2494.99 1607.2 863.653 751.148 2954.7 1669.78 1485.79 1969.23 1491.38 2146.38 1560.38 438.98 581.261 1495.29 371.302 1095.65 1240.62 917.893 358.767 989.148 848.323 1005.7 273.811 279.346 1579.67 285.399 536.476 1078.77 593.671 1170.9 848.247 561.257 353.662 1092.92 1266.53 1945.47 1514.29 726.071 1488.02 76.8574 2100.71 1583.23 1362.54 370.789 747.528 32.2185 949.169 1374.87 1106.77 1009.55 1977.89 1003.65 950.777 glucurote 515.035 455.48 348.959 64.2846 1062.29 0 0 3558.06 435.657 1127.13 283.043 585.733 558.223 1734.64 1883.28 301.974 130.293 1422.73 701.586 393.485 165.077 1606.59 583.83 4189.25 1006.72 2744.54 351.007 330.734 659.317 281.37 413.66 695.233 334.211 2500.33 403.706 269.568 801.926 1434.63 389.496 1875.15 911.391 504.637 92.4509 1322.9 810.474 62.0474 3371 126.716 0 1318.19 467.115 470.745 579.403 702.248 86.7423 231.578 0 1294.75 34.8112 1594.98 65.7368 155.271 490.34 492.517 977.895 517.157 113.629 414.41 253.422 163.852 684.449 2235.25 334.209 1733.36 816.6 0 789.932 266.99 989.284 0 263.096 188.809 950.091 21.2228 165.319 0 15.2726 334.605 127.711 0 190.295 167.436 1293.8 484.73 460.213 324.762 283.421 437.656 0 18.0683 128.552 736.724 555.988 156.684 342.499 37.4252 0 0 5.73239 246.85 1081.44 26.7185 115.638 979.82 317.226 215.374 249.365 0 378.208 5090.46 2041.62 1840.95 1176.98 198.468 222.064 198.374 279.181 190.139 0 23.8501 191.877 0 0 163.161 0 0 36.4922 594.061 0 112.381 724.505 621.606 981.252 513.719 1010.13 153.028 46.1896 829.79 1235.21 140.672 81.3034 35.5129 28.3944 0 0 1496.14 463.328 439.715 229.454 960.697 1075.87 630.578 378.574 588.473 460.108 83.0082 2937.58 621.226 1501.84 425.484 312.881 428.861 291.274 429.497 2921.92 1701.26 615.203 1844.57 160.957 1619.45 1192.08 135.29 2116.61 463.911 886.842 74.2331 548.314 375.046 370.388 103.728 264.414 753.853 86.1974 62.0141 377.925 312.425 457.942 328.399 100.618 532.128 366.134 340.677 1028.32 387.965 1084.94 1752.74 215.104 1828.58 1837.56 195.139 590.402 431.072 58.774 470.088 86.8536 405.552 716.895 1555.77 638.697 489.618 glutamate 27384.3 3603.1 27757.6 3412.28 21130.8 4169.92 605.045 12232.2 18878 10778.5 12515.2 23164.5 2194.93 3516.11 25029.7 25362.5 29889.3 18473.6 6043 23186.6 25594.4 13069.8 29132.1 24618.9 25224 27457.6 25975.5 32053.6 25894.9 19534 36850.9 19460.9 25527.3 26388.3 31855.6 33255.9 18732.7 21015.5 37200 34526 25420.7 36022.9 19991.4 21538.2 9057.74 16392 40855.3 11207.8 41234.7 12428.1 9739.12 14218.4 25896.5 11673.5 14464.1 13605.1 16386.9 15979.5 4810.44 11833.4 25618.2 22634.3 20221.4 25819.8 16832.1 28710 27281.4 20414.5 26569.9 30526.3 20561.3 22326.6 20746.5 29291.2 23047.6 37297.9 21885.7 13122.2 20503 26431.4 37396.5 25562.8 36472.4 12506.7 26722.6 7321.39 21634.9 16361.2 16540.3 16552.3 14506.9 34955.6 19218.5 22377.4 16297.8 25409.9 28003 18912.6 25879 9471.99 24865.6 5117.74 4960.26 1492.01 10142.8 4976.76 433.148 2612.39 67.0635 6609.87 7112.03 11403.6 7094.73 10250.5 15810 3500.88 10760.2 9256.11 8294.35 11676.3 3437.24 13785.5 9400.8 2688.98 7611.65 10268 4992.87 4487.12 235.897 15693.2 8556.2 27780.6 2986 8658.69 95.2784 5368.18 3466.15 27066.5 3828.47 20939.1 17024.5 20723.1 2076.49 4187.7 25846.9 12023.7 8068.95 12866.5 1224.28 4086 1451.46 8221.14 21383.5 23705.6 31960.9 25014.5 21879.2 17838.9 31690.1 38124.6 28035.6 26797.3 26574.1 31639.7 32120.5 29800.4 32958 33044.8 28621.1 26885.2 15952.8 34636.5 24208.7 22864.1 27917.1 30034.8 31368.9 16527.9 13159.8 6011.82 23894.8 13461.4 29638.1 21636.8 15327.3 14312.4 14398.3 12792.3 15570.1 17166.8 13641.1 24357.1 12521.2 20602.1 15200.1 7937.69 14746.3 19859 23468.5 14391.2 18930 23764.1 33375.7 13208.6 12798.4 20519.8 24194 25475.3 33364.3 22449.2 13081.1 23332 14068.5 11857.2 15768.4 28172.3 27802.9 20720.7 18881.3 16906.7 glutamine 2314.9 110.673 1944.96 50.8876 1200.1 661.547 38.9332 369.741 1627.87 1213.78 1384.86 523.057 103.607 69.4703 1366.48 1217.21 908.597 1023.76 1356.67 2531.06 2390.42 204.226 2757.46 1706.91 2489.71 1052.22 2002.57 2361.09 993.86 1518.26 1558.27 4900.44 1325.78 1638.95 1497.4 1617.32 1397.77 1306.25 219.092 1045.97 2635.1 1438.81 2524.98 3207.36 1182.47 1146.06 333.796 760.66 2746.04 152.222 2243.86 151.917 6665.75 1933.32 822.317 324.569 5944.29 2625.81 27.7476 43.5653 10593.6 3019.43 2569.95 6646.62 1643.26 1869.16 1193.37 1264.88 9337.74 1778.84 1397.86 763.457 1901.26 5241.32 3344.34 2232.44 2058.78 1409.15 2546.58 6105.53 1698.81 2797.61 1550.32 2813.8 3598.49 2498.91 471.962 1887.25 1912.86 5108.12 2554.3 906.695 2954.81 2666.49 1541.16 6593.27 2348.97 808.418 2933.9 880.535 1370.11 337.635 49.8265 13.901 286.07 28.0627 50.7268 274.725 0 218.75 12.5606 1072.95 52.9567 92.3905 892.867 47.8917 219.169 538.465 298.536 50.9104 0 62.2688 46.2575 25.1038 5.54475 746.335 695.774 1082.42 7.08893 2145.65 58.7939 2491.08 515.892 133.309 0 1074.78 97.5229 5002.54 71.4852 4162.31 708.423 1140.08 13.5567 266.383 1599.99 343.024 1279.63 410.423 26.0447 19.8325 12.6262 820.742 1402.41 1930.72 915.228 1472.61 4247.89 1998.74 1717.86 1145.82 1949.91 1047.16 2134.08 1666.91 991.647 3869.88 2305.88 2681.96 1171.62 3116.49 1540.82 2339.26 1073.98 5122.98 1544.25 965.403 1410.85 2614.26 1168.14 802.777 1151.51 1855.37 5180.4 2170.09 4047.96 1704.44 1274.89 3045.58 1500.37 3922.87 2352.76 3660.89 1205.54 2651.68 1313.98 1002.78 1159.33 5472.86 2833.33 3702.33 1596.65 3571.24 3656.97 674.25 2263.05 2895.59 8119.6 2706.78 1262.67 615.983 1384.22 3727.28 1835.14 685.882 6586.79 796.357 4674.73 2860.34 2379.82 1340.19 glycerate 205.549 170.352 969.514 211.185 552.678 184.076 109.674 1543.03 887.696 325.896 461.474 629.6 358.543 508.832 627.008 283.786 1744.9 490.899 350.74 1680.67 1802.81 484.707 5225.39 849.976 907.057 3057.78 2209.14 457.392 2686.39 328.563 358.228 2268.3 571.124 3393.75 502.677 3342.84 605.256 3160.26 565.441 451.148 1642.63 767.089 272.049 523.103 1070.29 727.957 2546.03 987.866 595.644 818.185 787.643 1583.71 1459.5 265.995 1402.92 889.208 348.876 558.246 212.031 498.292 1000.44 875.022 375.946 957.943 985.785 398.412 327.933 151.547 738.462 619.292 610.31 840.243 838.878 3313.58 486.801 5560.57 659.406 221.562 417.623 4277.3 773.379 1161.14 1000.19 120.786 6353.36 305.351 635.523 424.623 366.707 650.771 119.032 190.807 2719.39 798.13 250.885 2260.04 1540.82 1025.83 483.667 591.186 336.274 547.048 540.134 292.151 477.091 188.299 232.035 206.335 255.681 324.572 635.163 120.241 574.977 1207.39 848.339 1224.28 561.35 310.706 468.175 950.966 210.012 1325.91 1625.32 261.078 1566.94 1122.04 95.568 317.74 42.9364 632.718 443.049 682.118 483.7 572.289 131.467 265.938 312.603 926.301 584.528 2170.7 286.072 1170.87 414.951 159.482 920.476 511.755 3632.66 438.532 83.496 311.763 94.1194 1256.17 1943.99 5558.11 2802.05 1234.35 902.875 457.086 501.988 2749.01 2060.46 1083.98 713.581 1461.3 978.839 1497.96 1678.44 772.89 1428.63 2494.83 465.787 2660.96 1226.13 1480.94 1211.86 1591.34 2241.28 794.002 196.186 991.023 2316.91 307.559 716.409 1319.76 488.867 567.821 584.018 442.275 293.895 232.43 511.125 1547.94 373.994 914.687 457.983 203.586 630.257 785.605 731.553 757.562 927.623 886.6 1388.41 349.236 506.71 2008.74 590.904 547.495 788.138 581.789 385.299 692.709 82.0549 427.202 1828.28 3583.61 1757.02 2072.78 311.504 646.371 glycocholate 1.07903 0 6.91435 13.0822 12.1008 31.0592 31092.8 548.069 11.9579 1150.36 36.453 0 11.9191 210.823 39.2583 2.98014 3.1481 78.7121 19.1392 149.609 2.61846 124.236 45.1709 24.3465 8.50489 17.1866 7.37436 34.5259 8.10857 12.7648 10.5639 8.11141 7.12119 33.4903 9.57506 34.9665 1.48357 29.9475 104.348 22.3986 1.85395 4.39733 47.9868 231.956 276.877 81.7122 5.32904 3653.82 113.494 985.802 10.0692 41.023 76.4123 0 0 3.39839 1186.71 40.1868 5.25233 21.2977 371.9 29.6233 107.156 5.37492 21.8698 3.91143 3.06169 2.37287 2844.19 6.04683 20.9586 12.5867 16.7806 5.15903 44.1699 0 153.123 32.476 10.1295 35.7092 0 55.6969 0 9.11903 0 4992.65 103.161 35.5647 187.96 5679.4 78.2125 0 46.2757 172.713 59.6921 7.5813 40.0617 0 830.063 223.741 331.45 7.94261 52.1928 24.6458 1.67482 3.95991 464.267 47556 907.079 59.7942 151.442 113.115 0 8.18249 2.94392 6.36141 3.38085 44.7511 4.43604 26.4162 13.3305 3.95942 40.4252 8.61681 16.4285 16.8471 1.64931 33.2732 185.074 30.8815 730.517 7.50618 247.062 8.58574 1080.37 11.7517 5.74526 24480.8 39.8655 240.527 29.257 24.1626 49.1345 5.81799 14.9396 62.5641 59.4113 0 20.9058 42.3867 0 0 292.037 145.303 168.603 6.33279 0 4.14758 38.4551 0 6.06063 3.75221 3.96883 79.2761 10.5301 54.9637 2.68319 0 1.7085 77.4409 1.88361 5.73693 27.6719 65.7782 1522.48 30.5691 2.60908 46.4665 12.2587 106.245 2.00966 4.21449 44.2024 19.4743 12.7581 276.63 0 11.852 0 0.945742 0 0 7.2836 21028.4 4.0306 0 188.288 26.3461 69.7904 47.0675 57.9829 1853.58 84.9962 13.2179 0 43.198 97.3069 55.152 46.9695 2.27718 0 31.6674 39.8806 19.5455 26.8337 0 0 22.8633 3.37412 32.965 guanine 47.6517 278.481 110.69 102.981 67.4795 0 0 39.2407 263.767 0 163.173 93.9226 111.111 152.09 0 9.61674 157.793 55.5031 94.9376 0 347.352 88.6045 428.344 16.7679 204.942 547.522 575.062 0 796.638 146.988 298.493 79.1968 50.7326 243.895 87.8324 99.9086 47.6971 271.326 25.3457 88.6478 42.4203 41.3234 18.9714 18.496 10.0045 370.858 98.2739 13.618 0 11.0683 55.9535 218.987 0 73.5053 8.2443 64.6135 0 0 161.458 130.51 0 300.506 14.7259 137.555 11.4944 17.6386 133.965 23.068 0 15.3944 45.2542 7.62738 24.5794 0 152.302 0 0 0 38.4226 0 112.427 48.3097 172.542 3.26069 29.3981 0 0 0 0 0 208.445 28.441 15.3533 36.4 24.5724 35.0106 0 47.8309 0 0 31.9762 46.4344 163.861 191.135 258.304 159.42 5.89557 0 4.01279 66.523 329.619 0 62.195 302.314 62.0416 94.407 398.717 68.5595 166.899 131.935 153.005 1084.01 220.95 214.444 135.976 646.846 108.773 11.9963 22.7323 0 38.5915 25.3796 0 41.9411 0 87.6342 109.47 0 187.472 0 0 381.677 34.9428 95.2913 14.2216 119.629 0 425.629 0 60.6923 70.1149 0 0 0 10.0717 0 24.8917 7.21684 34.6996 57.098 54.0781 55.6799 108.659 98.8962 46.7997 5.2347 33.2678 39.8792 25.6121 122.952 11.7755 19.8731 1.9102 9.485 12.5837 8.1911 21.1415 21.1663 17.9662 28.0802 50.7441 15.8524 14.3619 139.442 8.93163 30.9443 90.6744 89.6069 40.1793 18.6281 0 19.9058 21.1473 0 0 4.69996 0 16.8689 25.9815 0 13.0807 52.6403 185.781 26.5613 90.2624 0 11.8056 22.6522 6.79213 47.4773 22.634 5.0392 30.597 48.0146 17.3326 5.68161 27.6213 12.5265 43.5203 21.841 guanosine 0 57.3642 16.4622 20.0842 25.7757 5.01008 8.39461 29.0387 20.033 189.231 8.45208 3.05106 21.0655 141.339 41.9409 14.7719 2.48508 21.1214 3.1838 110.647 28.0309 0 43.3961 70.8069 177.495 83.0023 32.2183 396.39 15.3072 0 24.7223 19.9357 5.71253 9.08213 139.705 20.1486 30.6854 123.203 0 31.7987 279.557 9.89603 0 14.8486 29.0849 0 35.3535 0 128.087 2.66774 76.5772 15.8275 15.4606 20.5401 9.78934 171.142 86.1102 107.27 9.7912 69.2584 0 34.2265 20.2417 46.9133 135.927 6.9276 4.82506 9.3061 0 15.6299 31.0228 165.755 26.737 229.139 5.10343 15.5719 75.74 0 27.8206 18.6848 9.7646 8.77772 8.96052 19.7531 166.078 12.1129 29.2514 8.41594 123.147 185.69 5.96272 3.87721 187.383 19.7456 8.91201 136.056 617.792 0 11.71 77.749 0 2.64974 69.3597 62.2178 5.93199 0 18.0195 0 0 56.6375 22.0314 0 260.045 8.14693 54.7674 19.2627 27.0431 121.884 53.5381 53.1195 56.465 16.324 78.0487 65.2432 24.9357 32.6818 96.4418 60.695 0 29.8101 0 0 276.371 70.121 22.3197 39.2536 187.841 19.0291 55.7838 155.844 2.00394 49.6899 0 3.01228 13.9268 64.5349 25.2963 25.3317 12.5162 69.3487 3.83725 11.672 20.5401 115.747 114.043 11.7045 38.1893 15.2804 56.0058 34.9537 19.1375 6.2354 45.7854 42.5211 14.5269 649.24 120.415 79.8145 7.91739 372.726 40.2192 155.456 11.6774 415.459 95.9163 289.504 10.4471 25.8044 636.219 79.7694 12.6449 208.523 1090.66 115.649 69.0227 337.556 0 636.182 10.0639 14.4586 13.8655 54.5465 423.58 72.7102 33.4187 17.0789 26.8955 195.596 11.1187 375.285 2.32739 161.86 80.6805 9.96571 0 299.107 1763.84 40.7135 46.0578 0 810.912 228.897 810.845 30.886 1.83811 48.0165 3.22961 32.9415 49.4946 702.445 heptadecanoate 1055.27 248.444 1553.99 3713.86 524.457 958.78 792.769 5364.97 265.722 351.755 229.171 477.625 1215.15 1250.19 383.222 478.863 3042.73 388.463 110.291 434.846 785.907 462.199 428.631 351.321 258.37 443.049 663.385 4009.19 348.118 904.153 1902.88 276.662 1174.17 333.099 594.185 1643.7 131.493 227.924 3780.7 218.075 308.171 601.722 783.052 172.642 2871.25 488.522 1427.24 150.048 734.592 755.987 311.836 2768.84 369.454 134.94 800.141 4901.45 159.105 191.445 2246.11 1129.72 1363.6 1229.14 1464.06 142.54 677.292 238.483 1001.18 465.767 1725.25 9601.92 735.411 672.312 429.643 622.583 644.273 633.193 194.281 488.606 215.51 385.144 3882.09 309.668 693.952 251.277 1077.52 4515.69 841.055 1018.35 726.811 876.023 471.941 1439.97 179.465 529.226 279.783 368.684 330.952 3028.22 487.886 2539.7 199.005 1098.1 495.668 3351.1 4828 3814.05 412.813 2095.06 1316.74 1732.4 2996.02 5236.69 1516.89 5607.76 769.938 406.971 2420.99 3794.77 3401.88 2138.98 1903.59 2263.9 1503.45 2681.71 3172.55 3322.61 869.23 191.992 1461.88 823.562 4300.08 889.934 338.564 3222 1493.19 609.957 3620.96 634.984 3376.85 325.003 370.052 4223.82 3075.08 2341.73 668.553 4746.92 355.501 4909.35 485.751 5067.99 1288.53 1557.06 1689.32 3175.42 774.766 823.269 447.674 646.824 1129.3 303.458 286.771 1366.44 2978.28 350.63 473.949 146.428 381.254 1515.84 255.06 176.947 279.19 421.736 902.256 190.798 577.787 155.041 217.178 0 590.25 211.115 1218.35 744.016 444.312 429.581 157.497 273.717 455.606 664.168 145.403 558.294 329.583 311.432 179.525 289.874 1822.02 157.759 310.065 486.805 776.32 879.609 567.076 494.952 318.34 721.013 41.0354 652.938 95.0747 261.993 463.924 1188.34 299.372 639.139 135.967 98.79 305.035 686.9 184.466 179.054 183.608 77.7116 histidine 216.059 135.477 76.2215 65.3455 130.409 22.6219 369.255 102.406 118.885 63.2438 460.257 115.33 74.369 56.2155 46.4988 139.184 71.6302 100.883 129.372 582.707 80.2993 362.564 302.631 46.7203 208.979 478.948 1075.96 513.285 59.5451 188.935 1058.63 1765.61 182.632 92.887 138.161 887.477 394.366 849.565 429.783 706.23 1054.93 109.788 427.619 210.94 351.603 328.517 127.531 67.2414 1363.01 186.483 1861.46 254.837 1248.24 362.505 796.004 256.506 362.052 1394.27 92.0452 262.235 2918.86 187.445 128.85 489.872 988.363 116.983 124.077 50.3969 980.751 138.498 200.62 114.141 208.278 257.365 189.143 1353.9 532.923 2891.13 90.391 1061.98 32.6387 132.719 47.7432 83.6419 267.327 168.672 188.354 52.8006 58.0101 297.668 356.131 28.2095 54.0213 523.591 87.4535 2083.65 59.546 0 1825.22 519.076 297.881 1406.18 58.8339 163.049 240.409 103.66 335.273 2192.33 48.8356 176.307 76.8226 636.053 114.925 66.6332 263.273 109.687 158.284 473.371 210.33 177.542 50.0967 105.229 72.1423 84.7458 137.33 588.616 372.929 549.924 63.4692 187.613 1419.36 325.406 107.392 567.974 364.188 357.712 114.68 324.897 87.278 1208.5 839.033 832.065 167.38 219.039 138.494 120.927 816.358 355.974 1317.26 82.2801 38.0539 193.667 66.4285 391.127 155.752 57.7646 1360.69 124.365 159.842 68.208 112.149 23.2049 74.7 274.647 628.604 424.702 63.1383 149.004 36.6716 877.569 94.5038 758.765 50.2984 453.154 202.363 127.645 389.877 549.326 81.9323 595.151 29.4459 17.0999 656.84 709.706 143.002 1262.7 44.9416 178.087 431.937 1534.23 269.519 315.762 110.279 667.075 47.3402 235.712 2254.96 2580.04 1081.99 763.757 66.4326 211.546 931.577 91.4607 454.601 510.504 505.611 192.48 970.218 1361.64 117.38 220.173 420.315 194.076 36.8909 284.495 205.728 374.321 197.104 123.955 homovanillate 41.7083 19.4142 536.594 12.6806 137.784 1253.45 15.41 97.2281 174.026 62.8513 0 0 0 0.434576 419.721 653.278 391.399 39.1215 34.5188 246.632 330.304 4190.36 431.3 244.86 820.153 408.028 74.92 502.827 300.717 682.496 732.493 245.314 669.528 323.591 196.143 425.698 115.525 271.753 538.624 381.892 44.4979 163.604 463.995 136.095 287.474 56.6188 1201.11 1793.87 351.395 65.9095 44.0162 240.745 151.908 195.037 490.362 3.66813 26.7931 440.793 0 0 782.638 262.167 600.152 533.321 5.48265 1015.54 2921.97 156.736 377.953 2288.91 57.8123 61.6026 90.7875 291.971 442.096 709.504 446.405 9.77002 75.4154 278.137 541.203 320.307 342.592 62.7094 1200.01 79.0462 165.324 11.6983 32.8244 74.5158 8.55496 320.577 660.077 536.581 22.8846 928.27 288.494 4.40415 318.593 0 22.2388 51.8014 0 19.4772 20.7335 17.8892 15.7042 146.267 213.717 22.016 0 428.027 0 3.75518 5.48658 0 19.8684 0 33.1705 9.9135 0 2.99172 15.5818 3.86135 102.204 0 0 93.1013 250.11 193.101 149.864 372.024 206.024 50.1484 288.985 22.3512 0 181.718 0 96.3553 1944.44 95.1764 37.2947 0 608.547 2.25586 367.316 0 7.74501 94.8096 0 0 0 110.324 19.7948 354.279 554.961 270.879 182.548 1084.51 1042.39 727.823 607.528 263.296 756.58 110.871 453.481 1580.66 1561.48 151.092 94.3117 125.909 1825.05 72.3976 309.755 980.844 847.236 47.4576 36.9381 12.2642 179.185 97.0328 339.888 21.0411 7.41201 41.7703 45.7701 108.243 35.8102 61.361 76.1765 174.891 17.9862 123.626 12.2137 8.89964 579.997 301.918 57.2066 53.9737 2494.78 150.873 352.286 19.3369 140.466 454.22 25.2628 459.843 181.43 103.558 0 40.3357 52.4183 73.3805 4489.4 9.4593 92.763 167.657 24.3963 31.6428 hydrocinnamic acid 134.198 144.214 6853.62 176.001 162.624 0 0 242.451 139.574 1291.34 536.243 2336.06 2830.84 3840.36 260.844 17456 107.885 509.424 31.237 1042.22 39.7341 0 14174.7 10440 2396.18 5092.8 133.276 1628.85 9101.74 10072.2 3636.29 437.389 3862.02 10914 3325.88 266.598 174.319 465.078 12678.2 6483.54 206.97 8814.2 113.511 532.004 8.46034 162.717 9014.84 0 1.77383 32.3056 326.294 85.7133 129.373 191.231 24072.4 760.989 0 270.38 949.687 1051.29 0 165.743 4509.44 4207.63 192.292 3330.18 4514.28 581.378 0 74.6254 432.196 67.0138 75.4105 312.973 1429.35 6251.86 8.17684 1576.4 290.638 26.4185 5809.06 303.383 1599.16 21.8977 18480.4 0 410.806 506.891 476.79 160.714 136.305 1093.81 13342 6.31559 346.909 70.096 148.901 1261.23 5.56528 124.494 462.656 1396.53 4870.52 196.715 671.241 76.2272 131.653 0 63.2251 46.1874 14177.7 0 5509.91 6479.46 13079.2 13584 1424.29 45.3899 45.2389 4295.3 12792.5 23091.4 122.232 84.5079 545.292 2141.73 48.6175 88.406 26.3247 27.6377 101.254 12.1708 154.456 215.919 18.6408 104.878 394.536 0 460.512 46.0177 253.434 309.085 3914.89 32.7095 314.101 1766.08 80.104 2390.84 189.852 0 601.282 23.2005 147.293 1378.43 3894.01 2216.18 779.526 23.1688 1638.44 4033.4 11666.2 4499.91 2755.02 21660.7 6804.99 5484.19 5490.12 6568.42 3293.61 18003.2 5586.77 4924.36 16.7804 157.528 33387.6 8657.02 3988.43 631.289 6473.2 552.093 2457.98 3375.73 312.343 9908.92 50.3239 2850.32 1019.54 835.294 33.8006 421.978 10110.4 4756.93 23.2661 0 1250.32 864.652 6.03759 109.921 1129.78 118.749 0 312.91 6008.5 395.162 593.916 125.992 15393.9 3234.81 2489.58 6787.06 1421.32 28565 1095.28 14407.8 0 1347.09 12616.4 946.996 2088.27 259.455 hydroxyisovaleric acid 187.254 64.6808 4023.77 86.5631 97.6904 335.148 82.3141 579.43 1319.95 289.737 622.882 207.808 111.6 306.047 272.469 586.733 740.908 841.878 804.462 2210.85 436.613 6078.19 661.109 1752.69 271.321 730.252 311.57 162.386 326.274 407.599 833.244 1039.15 210.213 610.158 201.264 378.677 152.508 839.541 469.482 1165.76 189.812 34.9343 778.278 2949.3 372.867 549.306 755.974 4402.56 1347.24 428.31 2035.42 260.422 1046.21 1054.32 8506.4 122.093 310.96 178.706 105.32 62.8541 1190.18 2725.3 392.706 375.447 623.434 952.408 571.875 415.443 666.05 983.932 85.8441 822.206 115.626 194.952 239.921 1913.01 99.1806 72.686 467.99 1195.31 291.744 985.188 360.14 983.075 3703.01 64.1549 546.353 1458.59 234.399 916.719 205.789 400.294 279.346 615.797 438.189 4509.06 682.235 100.017 5826.59 102.271 850.336 2723.71 65.3794 76.736 289.146 171.79 111.154 364.121 642.696 338.373 144.042 642.745 106.806 131.682 188.017 152.311 367.317 89.3682 110.851 269.82 24.5963 123.431 150.385 166.041 650.846 175.515 63.515 1944.35 248.405 549.188 1069.98 1183.1 827.411 176.659 286.835 140.144 131.926 1238.65 156.056 1227.75 3850.46 270.595 276.88 404.947 3977.62 66.4985 1864.96 128.537 256.139 296.219 30.7244 49.2514 133.543 228.873 792.143 111.542 176.252 97.4073 150.343 919.764 424.907 975.779 130.353 130.674 466.91 367.379 299.161 231.39 317.239 336.017 139.583 302.509 331.261 146.553 348.782 516.023 424.654 485.517 165.514 3577.3 98.9981 65.3272 1947.58 416.603 71.4594 386.761 175.626 1449.08 58.9295 88.8905 541.938 189.027 278.698 332.988 235.811 227.88 858.538 278.639 195.004 1021.92 4801.65 456.466 267.485 159.336 247.73 100.764 272.198 181.177 210.041 161.104 207.472 257.483 91.6015 682.862 4098.25 146.214 124.606 1618.32 133.667 824.74 hypoxanthine 1920.48 970.34 6000.43 170.964 5383.29 920.285 73.0215 1910.07 4526.08 3570.92 2245.45 2931.53 1326.6 342.854 5345.66 2515.27 4757.41 3409.01 1151.42 4659.44 8555.21 2438.29 4357.69 6898.17 5592.62 7282.27 5561.01 3561.33 4448.19 2839.3 4267.52 4727.54 3400.15 7236.92 3787.87 4518.9 5119.32 7115.93 2762.74 7542.28 3681.9 5243.14 2031.99 2097.14 2170.18 1336.26 11637 1386.05 2327.45 1748.22 4746.88 2382.44 5345.28 3891.89 2396.55 1903.78 322.913 5772.82 535.486 2168.31 2207.11 2099.62 6158.99 7790.93 1608.42 6900.72 1554.81 6338.31 2111.04 4948.75 5096.77 5218.31 4817.78 5653.21 5563 16741.4 6533.6 1462.07 3516.49 7447.8 6830.47 2359.41 9369.26 873.607 5089.82 0 247.924 2007.98 3892.86 1622.01 2691.25 5406.73 6895.27 4673.39 3975.83 5864.89 2864.82 3036.81 1199.46 115.021 2303.69 4668.82 1000.45 172.532 1236.29 737.042 402.564 1223.69 176.146 1997.35 1371.06 219.362 1403.24 1663.8 2816.16 1436.8 1173.2 828.891 734.653 1670.94 699.155 1173.26 676.838 1287.8 2399.36 1548.89 613.409 2859.01 309.093 5271.01 62.4565 2624.96 1980.55 2314.68 0 728.558 565.282 1038.87 1299.24 2134.4 2980.34 1248.35 1400.34 29.1333 3701.06 546.043 554.588 1318.24 346.83 321.034 569.65 379.669 742.383 1675.15 595.974 7470.6 4462.71 5191.13 4868.7 12006.5 11167.4 8807.05 4017.15 12786.9 9759.23 2766.63 9328.23 9385.35 7039.67 10856.2 2383.36 11197.6 7244.04 10034.5 13743.2 10502.6 9708.94 6149.14 3837.39 2735.5 7686.8 1562.57 10090.7 6018.99 3707.88 1750.65 4153.59 3257.3 3623.45 2926.7 4113.14 8961.48 2054.14 2238.16 3529.08 2091.68 2633.72 8227.45 6700.09 7104.59 4034.21 7778.15 5309.88 3092.03 3763.93 8001.49 4810.44 8878.48 11852.3 4785.78 2373.5 7531.6 2054.26 3488.93 1821.98 5428.4 4258.39 8130.76 5637.78 3454.32 imidazolelactate 22.2161 53.1684 29.0283 11.8511 19.4046 133.631 43.3909 36.2629 45.9429 317.661 218.305 42.7123 24.3943 12.8601 108.825 21.2245 10.1124 88.9802 154.836 1238.15 16.855 64.0796 50.0723 35.8111 72.5225 152.957 53.0038 49.3837 143.622 13.0787 60.9232 289.162 53.9677 61.7321 57.2657 141.174 46.4319 591.179 29.5717 36.9649 45.8804 113.988 100.303 15.8671 1710.07 35.7655 94.6678 73.0174 840.446 553.695 163.47 177.15 4.43231 64.2355 225.642 83.0256 68.183 251.04 32.3322 24.7357 306.96 2113.06 5.50376 10.42 24.8351 12.1192 19.8711 38.7182 182.868 56.0159 100.135 32.6966 16.9779 84.5381 18.1619 958.601 122.922 908.26 22.2143 59.8804 46.7432 72.0929 58.3178 7.74729 104.566 50.1575 103.145 69.1427 128.616 821.719 66.2797 37.8336 21.8182 1067.74 30.3742 532.757 65.3274 40.0778 144.486 71.0767 6.04359 237.806 27.3706 58.498 68.194 43.9148 146.906 216.663 231.116 827.563 42.944 93.7516 43.7485 61.6284 27.8114 29.3903 73.6673 29.4664 40.0447 72.2406 18.1074 68.9506 48.8981 14.7276 46.9779 42.5434 39.936 122.137 98.6284 13.4738 655.039 252.095 209.953 16.8487 464.251 72.6664 71.6064 149.444 17.0028 354.58 512.983 146.017 38.3971 21.6249 2848.88 24.9715 196.412 31.4601 336.732 30.9103 13.7213 161.367 51.9459 46.7768 84.5591 54.4204 83.3945 26.5557 40.7162 71.5552 46.3735 41.9884 61.8155 18.1636 21.4498 19.0912 98.1958 18.8289 72.1499 77.8414 21.7476 64.5784 49.6991 11.0399 70.7362 37.4165 47.8655 679.847 47.5701 731.978 51.6878 38.2698 1193.61 55.5398 18.6652 168.14 51.3602 49.1425 21.9999 49.7462 33.6827 46.4114 48.6947 154.7 42.3218 130.132 212.661 25.6733 32.9657 112.46 344.601 46.7336 43.7677 56.451 35.5579 28.4089 35.3953 50.5732 66.6204 63.2534 66.3867 307.903 28.3044 21.3085 868.849 92.7385 26.74 16.5658 15.3261 427.752 inosine 102.989 175.039 62.5715 48.2679 414.085 0 38.9056 22.9909 67.598 716.378 43.7669 4.77004 23.9777 212.967 53.2878 98.9136 64.8811 27.7578 16.0906 137.648 141.455 4.49971 64.429 174.4 993.13 460.969 41.4188 668.536 132.72 113.051 116.993 48.2461 109.221 36.252 716.185 88.9155 200.76 1138.34 46.5905 163.059 419.294 225.269 0 46.4163 145.618 0 89.0549 0 252.847 3.84934 241.702 47.0554 28.7788 44.6968 0 124.488 103.759 267.694 0 87.6265 2.58249 28.1845 165.641 359.34 131.084 113.652 45.7959 484.862 0 122.585 70.0054 426.997 82.7336 418.835 110.115 1100.73 268.844 11.1816 77.4481 112.845 66.0465 28.3747 715.197 20.337 275.977 7.18619 134.26 122.999 279.698 198.909 0 93.3495 428.748 114.783 90.6903 177.256 677.372 71.4718 38.0932 60.5041 0 0 86.9582 396.453 6.63038 9.44002 107.228 47.1502 0 118.063 64.9541 13.2723 350.16 34.1923 132.357 55.522 31.757 234.113 93.6942 35.8881 356.881 0 294.268 69.9897 25.3789 26.5101 94.9388 181.947 12.1011 74.0351 127.736 93.0689 204.559 118.717 53.9213 89.5564 129.741 10.1377 63.4561 289.982 0 46.2066 12.072 5.89926 0 66.5122 65.1875 30.5617 88.6552 219.875 19.3876 12.355 8.27254 55.2393 463.749 379.876 137.288 156.089 274.027 445.795 267.405 201.762 375.099 400.618 788.368 598.494 907.991 203.358 149.409 1628.1 103.329 441.456 116.47 1421.44 322.486 1202.16 443.727 132.807 1369.04 481.062 302.264 447.455 1512.26 620.936 195.814 414.95 0 1564.06 84.0559 0 73.2492 219.509 1056.36 151.41 261.243 296.396 32.708 527.946 47.0681 1240.19 62.3216 177.794 82.1292 72.5229 206.801 869.823 2497.08 135.309 301.565 73.7887 1965.31 1240.89 1077.34 169.387 4.0113 107.035 0 197.789 432.833 963.867 lactate 289.984 642.96 4611.32 116.765 462.173 424.034 20340.4 375.717 215.782 531.503 95.2509 132.802 684.545 1002.82 497.194 217.507 579.911 554.697 412.859 6822.11 228.703 8060.44 579.682 5738.16 1173.9 317.319 324.842 158.978 270.555 201.32 69.1334 21101.9 265.703 1113.68 486.979 397.82 515.142 841.752 600.68 6449.53 721.466 215.526 713.977 106.784 1465.92 1220 1474.36 3012.31 21255.2 2118.24 1378.7 303.337 24390.8 626.367 34653.7 293.135 16339.6 562.845 136.167 221.318 74532.4 969.006 1021.62 1267.67 425.88 229.913 921.938 222.934 42966.3 434.899 799.261 557.076 113.782 786.812 4156.45 106322 138.541 93.2565 223.799 59209.2 145.766 3377.19 1952.17 870.48 53349.8 9067.9 502.753 8104.85 864.14 20523 249.155 93.8764 417.692 1309.56 684.192 17180.3 598.754 106.135 20056.4 2152.85 407.229 438.758 1432.48 507.243 212.379 992.039 4745.89 3139.14 416.349 845.414 1229.76 467.2 257.552 316.553 149.316 313.092 259.871 131.521 748.04 278.438 503.524 343.377 522.022 169.727 5471.48 238.258 363.6 16658.4 612.125 1445.96 10072.8 4695.06 54063.7 121.741 1363.48 142.228 414.003 26636.9 459.265 29817.1 2340.1 279.828 573.898 218.173 7633.23 141.482 5443.31 205.785 112.925 490.141 345.786 4084.01 577.114 3819.65 555.474 246.253 213.145 153.916 293.798 403.342 496.545 670.426 275.758 585.764 1797.37 4618.9 412.338 196.396 322.291 740.602 555.85 602.593 130.53 306.246 616.133 1144.29 387.743 463.11 241.937 84.7396 263.329 382.129 529.026 317.26 416.882 2203.21 150.62 665.363 207.076 337.349 1116.01 283.316 1076.37 9279.94 350.914 677.37 1008.44 219.917 1737.85 213.646 585.392 486.616 130.962 233.633 251.624 141.4 274.793 1103 221.529 111.646 2029.4 110.992 760.107 464.812 8116.94 189.581 352.483 1521.38 114.364 886.266 lactose 614.656 23.2725 67.4919 9.56054 110.929 155.258 13.5861 161.053 111.937 330.801 70.3185 23.1805 13.0409 19.1839 148.566 43.2407 129.545 214.151 13.4311 91.8147 207.847 102.667 119.127 119.678 72.0739 141.198 212.713 971.932 46.1098 152.458 51.8575 581.371 15.6222 120.372 14.527 58.7247 35.6109 138.794 45.2102 133.105 11.5388 41.6847 213.232 389.387 49.6874 1625.35 161.757 242.8 57.4416 57.2782 133.617 74.516 692.639 27.2522 365.115 19.3319 84.854 553.353 8.54944 57.1863 487.699 511.133 761.456 158.302 351.837 162.82 37.6366 187.498 405.631 116.521 168.084 104.938 143.993 2419.87 133.137 39.5297 138.124 1694.06 117.288 109.012 44.6197 325.871 32.8972 0 27.0457 146.785 158.578 16.3702 316.717 104.515 0 69.3691 85.4115 71.8567 111.156 156.582 1188.69 30.0583 319.596 0 86.7975 86.2203 16.9084 72.0474 10.2006 55.1373 20.5307 21.5017 65.6651 84.4808 69.9712 31.1782 5.89017 80.9259 55.0871 47.3053 9.98607 203.556 13.5902 216.395 17.9176 87.1303 129.528 76.7721 231.689 90.9721 20.7795 39.3699 72.0102 143.385 16.7086 219.01 0 22.1136 76.111 57.135 26.087 306.212 47.7925 3171.37 200.824 37.0502 64.138 5.81885 1349.23 6.0906 18.8071 12.1947 85.6373 114.894 15.0601 527.947 65.8012 0 539.483 50.2782 822.017 468.112 207.481 123.463 276.948 130.595 113.263 51.4512 99.127 966.879 120.199 209.167 138.378 462.417 82.8309 72.9102 55.7401 730.117 612.668 195.035 172.364 452.982 79.7202 133.275 72.8759 53.2992 207.339 69.7949 163.518 84.1049 43.7905 59.9729 207.45 158.483 83.7739 144.52 5.57493 162.321 76.2955 23.343 152.056 372.751 49.9671 429.482 574.649 285.879 141.006 40.1579 133.333 38.7603 174.065 165.862 75.9212 40.9466 82.8775 404.685 110.164 237.922 139.666 46.928 241.952 66.4322 75.9148 128.656 leucine 36008.2 2017.01 46864.9 2025.51 19265.1 42331.5 1026.32 6703.08 23948.8 30793 34661.1 30121.9 896.385 2602.87 25818.3 19547.3 26102.4 27719.1 25106.9 29302.8 34174.1 25113 28832.2 27780.5 34282.5 19244.6 31864.8 30573.2 17542 20164.4 40808 72560.6 24789.6 30269.8 22616.7 34293.5 15343.8 20747.4 29977.2 26970.6 29609.6 24006.5 45684.2 30274.4 12965.9 23294.9 25223.8 11879.4 45828.2 15732.8 68559.8 4888.87 55856.5 39559.1 27003.6 6576.36 34022.3 39637 2345.63 7588.68 44143.7 42282.2 33934.4 48147.5 19548.8 39915.4 30210.6 17538 72200.9 40744.3 27998.5 15060.9 27370 23804.4 39910.2 72830 29364.6 53647.4 40332.4 71122.2 35377.9 42290.9 31702.5 24091.6 46415.3 30764.7 17163.8 21139.6 23229.9 46560.9 25584.2 26536 25453.7 32125 19004.5 75593.6 38418 20001.1 21619.2 15438.9 18129.7 10261.3 1842.08 779.521 5037.69 1970.17 1360.09 8188.75 839.86 5547.61 369.587 19679.4 1434.26 2303.03 8962.75 1751.57 5059.65 9137.57 5812.05 6531.94 210.286 2837.37 909.89 2297.1 1535.01 7557.85 8958.86 37520.8 8605.6 49632.3 4476.45 19124.9 36533.4 13982.7 3956.55 11250.5 2748.99 34631.2 4403.87 41027.6 24533.8 13989.7 4173.69 3667.08 29662.8 4771.3 17914.3 6639.88 3192.45 803.983 122.37 41132.6 17610.1 39552.4 31569.8 26351.3 44809 25950.4 45591.1 31093 43165.4 38243.1 37394.6 48282.4 46403.8 42411 30061.3 41184.1 22316.4 53129.9 24475.8 48750 22638.6 42088.9 41849.3 33231.6 30170.8 29635.7 18685.7 15597.3 26322.3 20661.6 56517.5 31184.2 35014.1 30588.2 23356.3 39465.1 21447.9 44184.5 46996.2 37103.5 19555.7 29782.2 21700 18747.8 40491 45152.7 47283.6 39981.6 56704.8 38623.4 52652.9 12625.7 61418.7 27763.1 65707.4 38086.4 30313.1 26864.9 25562.3 31570.6 34596.9 23312.6 41100.1 13521.6 42095.5 48987.4 33383.6 20621.3 levoglucosan 186.473 166.283 402.919 202.288 253.373 93.9984 500.475 421.749 3955.88 3095.12 1828.71 2114.08 129.509 203.133 2702.66 243.31 554.984 21.8107 547.979 3591.52 647.355 1465.33 2246.21 2287.8 4560.97 1865 654.32 630.386 723.823 496.171 538.215 794.533 1996.6 1858.6 387.139 631.165 883.217 699.839 761.277 1426.06 422.509 512.724 443.931 1503.38 403.391 121.725 710.174 3922.25 5943.61 4527.63 2072.85 559.654 574.408 2662.3 640.628 257.923 136.668 5746.16 132.58 265.714 1897.04 687.145 690.369 906.584 1456.75 425.369 284.06 5542.52 1806.52 805.753 300.374 542.113 79.8148 614.199 936.668 55.6809 685.888 890.917 771.676 304.304 170.684 1017.17 458.58 436.897 71.3649 353.451 1105.22 350.534 1135.18 559.76 628.477 835.134 1121.79 727.073 872.418 615.048 389.865 108.897 7121.15 762.595 336.615 54.7776 290.958 142.57 236.923 168.351 1291.74 142.499 2482.48 5027.29 188.386 87.3516 346.419 352.531 609.833 130.365 155.593 140.473 191.81 411.022 174.134 478.542 723.635 194.509 443.953 107.73 521.712 1368.43 294.687 1445.14 1249.93 3536.83 18277.6 71.5313 3731.3 176.01 303.712 274.238 564.057 143.145 4108.52 270.774 359.044 146.388 17197.8 208.542 409.584 250.443 71.5953 0 54.9203 362.933 213.239 0 242.72 335.015 670.109 2095.85 1197.33 2122.46 1541.19 1773.61 327.89 534.431 265.459 656.097 1975.27 1439.01 659.026 429.941 286.152 2343.57 157.633 2252.2 317.92 3758.71 699.172 6368.49 398.504 512.552 448.079 363.786 290.085 266.464 432.658 0 2777.96 484.673 513.097 464.125 871.442 1477.13 176.916 153.689 303.563 240.452 9240.41 0 3043.18 464.072 830.921 504.625 716.426 684.862 851.633 570.727 1310.3 1759.57 959.389 125.776 213.738 386.912 423.077 592.431 1220.73 195.771 285.322 536.39 388.398 0 linoleoyl ethanolamide 85.6486 21.7682 16.0664 32.983 603.631 102.32 83.1964 86.6676 105.893 3786.84 842.954 168.044 12.999 96.9039 136.058 33.6593 23.2555 236.811 66.1057 670.461 123.19 2876.74 48.3205 280.23 28.7726 158.444 107.959 20.0451 136.338 42.8842 15.3548 293.869 17.715 220.623 39.5216 19.9304 95.1893 369.632 15.8069 84.7614 450.941 54.1638 1001.63 1321.43 2625.9 1792.05 138.701 115.29 303.511 1856.03 310.754 57.6228 262.246 159.241 427.19 88.4992 99.8468 1211.18 22.523 14.8981 423.432 330.305 2998.02 246.462 84.8642 48.8431 11.7358 13.8832 810.772 569.976 3216.06 252.055 66.4761 89.0227 96.5072 0 906.744 307.041 1544.34 84.9204 13.0455 22.8768 24.4118 20.3888 18.42 1246.5 693.341 187.346 1037.83 459.404 231.14 15.2622 117.803 1118.34 225.278 24.512 989.292 11.0674 1617.49 258.896 1441.08 383.308 137.867 10.8475 173.174 34.0839 26.8756 156.219 423.825 1565.2 30.4456 595.247 14.9603 49.3162 55.4718 99.8887 33.2046 1377.5 21.7544 17.528 12.4957 40.5126 10.7778 111.554 87.0544 133.595 24.5043 31.1042 68.9826 327.796 349.43 2300.13 851.624 653.79 279.519 405.481 301.737 1621.17 269.296 53.5767 1141.01 31.4068 249.013 4.931 141.903 10.1933 0 15.2416 0 1287.08 16.8818 35.9628 22.2453 69.7609 24.0741 33.72 16.373 42.3757 40.4009 109.033 109.323 46.8677 33.9691 54.1871 51.0609 368.385 208.459 39.0019 81.1847 135.668 77.4864 61.1318 29.0342 884.083 119.557 109.632 63.5381 131.969 30.9696 341.896 41.3459 25.7197 307.479 34.6212 56.2347 111.109 111.857 33.3862 82.0852 31.8882 178.651 51.9748 21.6775 85.1168 84.3819 8.28856 445.351 70.4532 70.5163 465.373 1174.08 320.289 38.1742 41.8993 16.0245 542.648 34.592 205.811 24.1384 18.9097 20.1745 3454.53 62.9938 24.4964 2000.96 190.82 135.374 349.46 223.959 368.29 lithocholate 17732.1 5349.94 11069.7 25275.4 22733.7 20.5055 0 12103.5 12640.8 3643.5 8426.76 10630 5378.32 9310.37 12097.7 19890.4 30945.1 7177.52 3.52792 7698.78 14874.8 10.2503 4130.08 11522.1 12004.2 9899.24 11329 15919 9808.9 24885 18172.4 718.643 10981.1 11159.9 14222.2 14418.5 7366.66 6751.41 23713.3 12671.3 17995.2 9453.07 13130.4 15939.3 18.7795 25287.6 14327.9 0 0 23.3617 69.1579 9046.02 8919.09 3102.74 22.363 24063.9 0 1840.35 27743.8 16763.7 0 10178.1 39151.3 11632.6 9305.35 8873.15 15351.5 8890.76 0 11472.2 21665 1519.55 20842 4615.35 27567.3 0 10794 42769.8 18665 58.1734 21574.9 13992.4 19253.4 25477.4 199.475 0 21.071 23.9246 129.972 0 6985.42 15884 10991.9 30018 20230.2 150.674 21760.6 6829.05 0 4430.48 8751.71 5899.8 11404.5 3270.47 6694.46 16813.4 597.267 0 0 368.697 10619.2 14.6795 1807.42 15654.5 12543.8 4947.8 10823.3 14389.2 18111.4 17557.1 27033.2 16572.6 10416.9 9561.62 7537.58 15793.2 4651.27 8.18328 0 0 13.2535 259.339 78.4623 16884.5 69.0287 6083.57 4503.96 0 16030.1 71.7359 460.928 6977.38 2871.96 11027.8 0 15154.9 214.113 9459.55 4940.34 51.7457 4612.66 1813.3 8108.13 5692.14 6187.78 10682.1 11483.7 5601.61 18641.8 21573.7 17826.5 21417.2 30968.2 18537.2 9375.34 18916.8 16187.8 23494.1 5664.35 7988.78 21889.4 11001.4 14411.2 733.986 17769.1 9030.36 21320.8 61.671 5663.04 3545 10993.4 20067.8 2394.42 12480.2 6817.25 7.1506 8542.43 18.1979 10390.5 8146.83 644.352 10441.4 4426.67 0 12983.7 2524.21 126.532 8903.39 49162.2 11800 46.3718 28425.8 22692.9 12894.3 1443.99 999.734 13628.2 24999.8 16545.1 23920.3 2326.65 27958.8 18761.4 9689.04 0 9717.09 10862.4 278.939 10708 8588.11 L-phenyllactic Acid 466.811 8.75268 1415.57 20.07 322.676 663.512 35.1146 233.356 744.051 289.51 168.339 124.068 6.96212 24.461 1250.83 1522.39 964.275 468.875 457.847 1239.54 777.502 3686.62 271.49 578.078 913.337 176.17 143.127 504.021 150.086 508.623 1350.38 483.308 1407.47 1000.63 583.833 1853.24 787.027 191.56 586.624 1643.96 185.595 405.711 404.822 1148.84 283.903 985.392 1764.72 6504.61 858.245 514.831 523.551 59.5452 1015.4 4117.38 780.832 14.7431 67.7525 389.661 0 12.8875 7699.49 1659.57 1191.79 688.536 127.489 1865.69 2244.89 1680.93 3227.19 1963.29 172.349 270.103 515.635 1253.74 1473.28 2481.18 249.299 39.3892 78.3608 927.879 784.534 871.547 1269.47 477.723 2228.38 108.845 382.747 26.3849 298.612 136.322 204.988 1414.56 900.508 3658.9 239.549 5752.98 614.729 35.8595 1152.54 92.8908 128.076 724.761 9.60371 39.0891 39.9749 23.2352 23.4885 448.026 426.265 18.2773 0 1684.82 0 6.10431 0 27.5542 41.8223 18.1472 11.7186 32.8869 8.04131 5.61676 30.5722 30.8658 383.018 34.0182 6.81915 1398.99 397.698 161.076 289.277 540.46 354.148 92.7402 413.019 92.5144 6.60932 731.558 326.752 386.503 5638.24 68.2286 217.44 20.3436 1135.23 11.5369 966.707 8.80545 20.3377 95.0872 0 36.992 80.7753 136.484 24.7931 1919.07 1850.93 571.194 287.504 3598.72 1095.05 1295.49 366.305 520.663 1150.64 116.801 1395.56 1745.22 1434.03 415.843 334.444 256.42 2390.46 1114.76 648.733 866.934 2952.6 116.815 220.361 68.2358 593.865 114.298 514.602 67.7819 147.944 26.3819 251.535 2774.45 379.45 216.797 219.611 486.438 37.6531 435.292 195.743 218.004 2013.25 832.828 513.341 166.008 6438.95 374.74 2278.45 268.166 716.961 383.742 0 620.288 700.214 311.425 50.7815 121.739 20.094 436.512 15504.9 74.4525 334.747 1199.15 92.5249 394.599 malate 9547.11 1043 18768.2 759.124 17977.4 1986.35 1862.62 2995.72 7158.84 7899.34 10407.4 7103.79 1959.64 1024.32 18002.3 13234.3 10332.8 9632.27 3471.29 16257.5 10760.4 12659.7 15549.2 20739.4 9416.37 20582.7 14061.7 5221.87 16275.4 7686.12 17386.6 7839.04 12101.7 18017.4 19540.2 15776.3 15004.9 14411.8 9652.79 19256.3 10755.5 15890 20249.1 15102.3 11135.1 5991.2 25126.9 5270.77 10195.4 12934 15163.7 3924.18 17664 8310.89 6940.54 1632.86 6980.88 14075.3 572.689 1810.87 2325.54 3174.8 6162.34 12221.3 2295.81 12752 10886.1 15287 3324.27 8708.92 13246.4 13381.2 12513.9 14387.9 19255.9 26123.3 12582.1 10598.4 11522.4 14181.9 15343.9 7611.79 19708.6 1739.77 19310 1734.66 1689.43 9138.08 4128.41 5341.33 2904.05 17936.3 15383 11887.3 6447.27 22933.9 9041.11 10108.1 11686.3 3929.83 6468.36 8990.75 1228.49 2568.43 4165.9 1305.17 2223.45 1523.58 954.047 2592.97 996.496 846.808 1730.53 2230.73 2089.81 1543.3 2070.87 2307.27 1170.59 2733.17 2958.98 1895.04 1369.73 1556.62 1479.48 3115.93 1115.43 7955.9 931.246 9511.72 2985.36 12720.4 16943.6 4122.19 3707.79 4224.65 1264.4 8498.26 1441.63 15081.3 16061.3 4888.19 1933.72 1368.07 22101.7 1858.12 3819.94 1710.51 905.554 1240.13 710.851 1170.19 2384.49 3612.66 1500.99 12450.8 15924.4 9210.23 12217.7 18550.9 18443.1 14413.7 8478.04 14017.4 16228.9 5551.25 22093.6 22499.2 14763.4 8457.18 6847.03 25797.6 15239.8 13964.1 16467.4 13169.4 18049 13667.3 5208.84 5342.52 13972.5 3416.22 10875.2 11268.1 8196.61 3252.23 8577.95 7396.75 9216.39 2407.65 2695.02 14604.9 2818.38 5092.24 9629.41 5339.9 11299.5 7327.6 5281.71 3557.04 10610.2 11163.9 17026.4 13009.3 6643.05 12538.9 2406.83 18852.2 13843.3 12403.9 4087.43 6661.7 838.361 8203.66 12082.8 9723.87 9404.3 16819 9185.78 8023.7 malonate 174.406 82.2969 154.547 87.201 73.0385 31.9592 265.957 81.0969 311.906 1598.33 72.4507 233.588 615.267 47.9396 466.346 86.8752 40.4927 742.179 415.391 415.201 290.797 209.131 135.852 239.714 68.1723 387.209 67.8009 167.635 119.2 68.2163 361.247 489.558 87.3235 154.678 1266.77 113.53 345.263 102 80.0313 90.8778 336.728 71.511 1319.2 109.893 96.8375 183.279 373.267 938.439 193.492 611.075 1144.97 388.103 1225.41 615.096 126.863 162.513 236.013 305.642 77.6038 80.5936 348.517 166.043 65.7352 18.3678 457.364 92.7776 64.6461 55.0972 426.583 36.1245 58.0243 3369.49 122.011 308.369 1851.52 42.5267 65.2756 757.698 1051.88 165.868 55.7463 343.186 234.711 50.1352 82.552 321.485 489.064 909.076 478.056 69.9323 329.842 111.371 175.94 88.6208 79.5076 284.216 90.1311 42.8346 1134.22 173.23 874.84 238.74 76.5325 439.995 220.579 109.71 164.979 511.679 212.975 454.06 117.638 119.426 103.817 161.909 109.658 92.3298 84.5598 39.5691 72.1218 76.1368 143.864 136.621 139.061 58.8593 179.691 239.765 171.987 2108.86 1364.58 806.291 2014.03 1063.83 597.571 22.8993 90.1943 669.901 75.43 412.49 73.5427 296.968 621.178 223.779 112.273 82.5208 1143.54 80.2729 1125.21 219.262 1319.94 755.807 70.4462 640.829 380.049 2241.96 133.865 114.123 78.6888 40.4725 50.3707 86.2536 159.643 59.4257 83.1845 100.466 191.292 249.598 807.643 173.633 59.8428 497.084 70.9886 381.624 84.6933 606.674 219.534 82.9972 351.429 412.465 41.5312 722.56 54.6221 68.4203 1015.8 507.654 133.102 1155.6 40.6649 123.023 41.5636 36.2087 221.25 694.454 123.807 439.449 119.358 34.9688 191.846 1339.62 34.6898 1174.61 1100.23 163.231 285.094 64.5172 333.463 260.004 1132.1 109.776 59.4595 47.4681 45.123 29.0174 21.0085 101.628 106.592 69.2117 224.241 256.669 54.9555 873.038 methionine 9396.75 1138.61 7012.95 699.965 4512.82 10314.6 0 2272.06 5727.05 5453.48 4726.15 6244.44 312.527 722.6 5470.3 4450.74 5805.35 6796.12 1862.4 6949.39 11610.6 8904.63 7949.66 6931.96 8313.5 5754.51 7619.66 9843.96 3757.76 5046.88 9673.71 3816.26 5446.99 7477.21 5921.67 9594.76 4237.97 5004.79 6872.73 7549.77 7257.66 7096.34 4326.01 5269.53 3529.57 6619.18 6126.08 2036.42 6734.36 2837.43 9289.12 2279.74 12956.1 3998.64 1682.91 2049.13 2643.2 6838.44 857.409 2864.98 10663.1 10663.7 9520.61 11129.1 5120.75 10257.6 4511.75 4722.83 9866.02 8061.87 5120.62 5893.33 6031.43 10880.3 8872.3 10332.9 6759.66 5257.41 5747.89 11331 6567.48 9276.15 7944.84 5378.32 11595.9 3211.86 4796.15 4381.22 4729.06 4190.31 5548.63 7401.02 6142.54 7912.78 4641.7 16015.8 8461.39 3461.88 2820.11 2863.64 4532.79 677.012 829.924 213.847 1680.85 433.138 121.471 0 86.8021 1910.8 140.894 1718.6 794.792 731.439 3488.66 363.572 1158.11 3553.46 2118.42 1018.29 60.7911 1160.96 260.877 920.015 713.142 2722.93 2502.81 7330.02 186.363 6037.9 497.118 4253.43 5518.99 3880.89 58.168 2906.15 826.662 6414.49 867.323 5572.84 5336.69 4095.62 303.792 1140.09 4397.76 2249.36 2446.25 2263.71 71.3782 362.765 25.0873 2157.74 3316.29 7004.09 5495.17 6082.66 13549.1 4397.23 8730.88 6166.84 8376.36 5561.53 6352.29 11393.5 10329.5 9378.56 6374.71 10525.2 4201.18 11285.7 3831.04 9179.43 3480.36 13011.9 8974.35 6853.89 7452.17 8969.48 4136.36 3046.55 5640.02 3865.09 15674.3 7611.73 8525.31 6710.4 5458.99 9717.78 6656.16 11968.1 5130.53 10425.5 4552.27 2799.93 4879.68 3295.97 5613.1 15594.2 9297.43 10540.7 7573.51 8237.76 12856.9 2108.44 5564.95 7320.39 15169.1 10793.1 6866.48 6252.73 5073.45 8633.27 7275.22 4413.7 9155.19 3663.81 10953.6 6811.02 8232.68 4692.96 Methylbutyric aid / Valeric / Isovaleric 12632.7 3377.95 9039.04 1696.21 9414.49 976.355 0 4527.2 2045.86 4617.45 1698.67 2256.73 844.345 2977.79 1398.57 17076.4 11906.5 2458.93 1616.17 2030.87 5079.58 8032.07 5543.76 5010.94 6587.19 2884.22 11690.9 6023.22 5262.85 20572.6 7460.71 134.125 6547.86 6476.49 9514.09 8849.6 2312.29 1105.37 30682 9553.81 5405.13 10377.3 8252.94 8305.86 6213.62 5114.16 5955.7 1669.39 1096.11 4253.61 640.792 2402.97 4347.7 1342.46 1983.77 1735.67 4.8794 10420.1 3156 2584.39 10.1714 3819.22 17555.1 17365.9 4659.94 7818.34 4456.84 2883.88 0 11825.4 14246 3674.98 5871.71 4954.12 9302.5 903.399 16222.3 14133 5734.54 131.56 11438.8 5332.58 4821.15 3422.46 5391.6 49.0253 2452.84 2376.68 3035.31 745.42 966.058 9427.3 8532.74 4767.6 4787.91 3204.3 5099.52 2612.93 13.0817 1397.34 5819.84 756.661 4082 260.822 1719.81 1157.83 91.6419 13.4189 737.404 5424.12 4184.98 26.274 3366.28 3328.34 7599.7 8003.23 4897.54 2094.21 1364.8 6239.75 6459.54 4133.07 1381.03 1337.55 1740 714.413 917.141 1098.6 1216.52 4618.84 964.31 6190.39 46.3944 4053.96 405.481 464.929 714.984 560.955 2415.24 307.109 1085.86 1410.44 5604.69 1184.77 3917.33 1912.8 1637.7 1570.34 90.9777 1443.58 684.108 258.257 2310.04 1100.94 2577.6 4217.15 10743.4 3105.25 5424.76 7399.69 6053.32 4292.7 7150.95 19517.8 6606.15 5771.61 3993.71 10559 2333.42 5809.61 7728.07 5548.68 4237.5 3581.74 5880.82 6062.1 5209.41 1361.84 3987.52 2487.85 5082.93 6988.72 2667.07 2649.54 2886.72 1266.2 2218.16 6860.94 3601.16 4036.14 5974.55 2894.18 1275.17 48.5266 4116.81 1464.09 259.692 2358.16 3067.71 2318.95 4820.96 6707.95 7259.21 2473.43 5681.84 7943.04 4042.87 3834.26 6584.44 12899.3 1359.26 9906.42 3833.49 7096.02 1455.96 2004.86 6119.16 3614.76 2593.08 2188.22 N-acetylglutamate 965.789 846.722 326.911 435.35 619.097 578.953 331.174 854.201 1371.44 186.312 390.188 1382.58 605.833 342.341 1374.02 2875.63 2581.27 668.863 244.115 784.441 881.207 2281.77 3000.14 793.132 3546.15 1479.47 1469.05 3276.51 2969.23 876.867 2621.58 294.338 2917.95 1332.96 3432.69 2856.79 1342.24 732.439 3629.75 2478.08 1225.13 3946.23 1008.2 1192.62 905.141 543.133 3981.99 371.319 1110.94 780.003 112.025 2098.42 1869.66 303.959 951.824 1844.42 388.913 312.684 1218.07 1415.4 1307.37 975 479.277 772.281 850.544 1582.54 2672.04 1251.28 891.918 1028.74 537.75 917.144 522.763 1490.24 742.539 513.794 453.513 273.376 1179.96 265.047 4759.53 1144.87 3578.58 478.092 587.886 466.982 910.823 419.964 780.638 419.344 852.52 3483.24 1635.35 601.169 523.471 354.799 1534.58 901.362 2186.67 930.303 1771.88 179.809 486.361 185.169 2390.27 710.325 119.737 2554.38 12.9652 373.467 1638.6 356.256 1613.09 3464.11 2258.82 856.631 3203.71 371.653 956.517 2907.98 800.91 2439.18 1800.82 401.226 1287.36 1067.04 306.176 81.2314 67.658 1780.73 2382.51 2592.24 542.506 141.062 163.443 221.716 378.329 638.956 245.351 283.148 917.34 3096.92 309.053 860.897 883.031 3786.66 507.362 2043.8 283.355 370.431 558.88 151.142 1558.14 1815.52 3833.13 3267.77 1358.98 526.442 2894.31 2511.59 1731.29 2765.09 3784.02 2674.54 3383.5 2200.5 1907.38 3621.04 1819.17 1953.44 1576.67 2088.79 2958.86 1698.66 955.684 2906.33 2264.68 746.91 649.1 274.407 1408.53 2367.97 1407.72 2374.69 748.403 443.209 1216.75 1620.44 688.724 471.957 541.186 2035.18 729.669 1203.98 752.729 532.894 403.162 1818.57 1583.67 1947.24 2391.13 1133.26 3396.68 581.608 716.181 811.487 1631.9 1120.08 1881.22 649.441 649.072 1871.43 502.728 264.372 2052.6 1706.16 2161.8 418.256 1063.46 3897.88 nicotinate 1674.25 384.634 304.723 309.057 1050.75 140.15 17.7549 1462.44 1230.26 1027.49 1096.19 974.836 301.79 595.992 3891.11 968.908 1019.58 1204.4 368.578 599.478 889.901 434.535 1557.57 1128.64 812.187 2809 1271.51 1110.92 1933.67 1163.71 1116.11 360.947 549.018 1983.36 2116.84 1690.28 1285.47 2019.85 1660 3378.47 1290.12 1699.05 573.364 2566.52 399.713 1021.41 2487.12 334.332 247.474 464.239 370.571 1734.97 942.698 582.071 107.64 1485.98 30.4827 1476.62 298.043 1213.79 78.8029 1092.23 941.712 1743.9 1114.35 816.007 612.517 584.569 167.908 887.618 1418.9 1465.29 821.758 1562.88 1906.16 358.611 1270.06 238.544 920.897 260.814 1305.67 674.486 1234.21 63.132 280.559 86.9249 243.616 363.103 1164.38 90.5374 634.126 1518.5 898.523 878.668 689.409 282.123 1415.93 334.613 236.467 196.191 1268.03 574.025 808.948 484.803 656.119 320.245 189.019 127.549 57.8595 815.072 716.661 60.6247 567.386 1090.4 1401.35 1200.95 658.802 528.707 569.067 2643.29 1114.81 1865.58 1210.16 241.454 1577.29 616.168 204.468 205.864 85.037 386.591 93.7476 557.392 475.35 422.842 93.5422 301.508 252.021 77.2209 701.299 218.745 1357.66 1107.7 833.356 139.233 1403.1 283.999 349.702 592.917 506.468 358.251 62.75 481.386 838.872 754.97 1371.07 700.244 1221 426.956 964.832 2500.23 1218.52 570.617 734.892 1427.27 1014.42 1500.58 2043.28 2205.59 1588.12 1360.18 566.676 1460.92 620.201 1115.21 2084.71 1883.89 1892.99 1030.01 609.991 621.571 916.587 233.954 1386.57 477.231 329.697 275.381 311.496 527.62 350.381 115.169 365.057 846.376 245.986 33.2037 385.715 122.887 674.618 1503 473.723 547.857 786.881 2010.17 1878.73 226.341 562.981 898.338 1116.13 1140.69 1545.8 419.527 236.531 1847.4 156.843 594.654 97.0989 947.968 1330.51 844.383 773.086 911.846 orotate 4720.99 33.5933 2671.97 76.122 4470.46 1913.13 54.9082 912.006 2594.58 401.372 3403.35 1364.31 46.0653 237.904 3413.89 5421.05 6499.11 1400.09 580.763 1050.24 4329.83 4353.85 2516.44 622.118 2337.5 2231.64 4201.36 4520.56 1492.53 2367.25 5496.64 1129.34 3457.01 4138.55 5429.45 5828.33 4042.55 1736.63 7098.19 8132.23 855.141 6158.85 1355.81 5280.75 352.319 1190.09 4150.93 389.051 1654.11 2926.5 273.405 449.296 731.356 988.083 8447.66 287.047 1267.89 3212.25 167.681 212.143 2483.32 762.255 2517.14 3238.78 826.694 4585.41 6790.7 3422.09 4210.25 5174.05 1988.49 1999.15 4465.73 1963.96 5896.98 567.784 2493.41 3907.92 2631.93 67.3422 8204.57 541.992 2654.19 774.054 291.254 5728.86 100.546 431.924 859.665 5090.9 364.618 7258.9 1011.61 2532.45 3025.2 182.595 432.039 3591.21 158.304 51.5503 2650.02 181.052 147.143 54.2464 265.687 110.065 42.5957 5077.15 2.72484 43.4864 199.135 980.757 106.43 126.291 193.28 112.963 250.749 73.1516 78.9567 52.5908 37.0813 322.878 298.344 77.9728 210.815 347.306 32.1361 91.7741 3227.16 373.438 1054.31 4433.44 145.61 394.909 869.122 39.4699 116.781 1228.51 117.086 317.192 2297.07 614.052 131.493 180.217 695.543 493.334 154.227 148.737 10.772 47.1743 32.1053 63.045 171.335 423.587 120.863 2890.04 2613.34 930.272 4556.68 5816.67 3217.98 4044.04 3847.23 5696.62 4654.52 402.448 3109.57 7277.5 3614.41 885.276 1101.79 1164.37 3512.65 1020.07 3237.76 5183.11 5003.48 3358.51 473.752 118.659 5031.37 658.518 1160.93 1397.05 910.573 47.9685 603.375 136.002 888.785 919.273 154.08 2238.85 461.481 199.013 1205.18 416.09 139.565 575.022 2620.92 232.636 835.22 1446.19 2760.39 285.843 1416.72 854.045 268.904 3958.5 5190.01 4534.06 868.974 1036.35 206.448 2322.26 6020.29 1504.88 1793.62 1324.65 3616.8 2068.91 oxalate 812.05 22.8656 270.038 27.9785 2769.11 600.942 43.715 11.6181 514.681 1324 397.081 151.609 16.6817 48.7262 350.855 120.798 109.997 214.557 282.765 594.557 375.273 1261.92 442.424 804.536 82.2851 1396.33 212.446 84.9523 272.751 77.4511 138.723 3546.36 60.9813 481.013 475.086 203.742 913.118 544.912 75.6809 140.594 152.904 1351.46 1425.42 1685.32 1611.91 108.581 718.844 418.287 1376.6 3378.8 231.111 25.3117 367.8 697.997 631.214 32.2509 884.943 992.93 32.7391 21.5134 299.809 176.176 100.163 79.48 9.36749 76.9727 94.8611 144.439 2548.31 72.3712 997.704 779.296 1169.48 378.218 442.505 633.112 792.801 402.971 193.393 680.052 108.815 104.488 166.236 88.966 1521.36 1207.36 139.412 2823.43 155.093 835.367 180.585 230.718 465.153 509.854 139.889 670.613 619.797 69.1797 96.9305 314.551 243.132 889.606 48.3998 139.211 0 60.6254 71.441 51.9132 92.811 45.9716 66.6859 26.6943 19.1422 0 11.9722 22.9519 0 33.5867 0 0 275.678 38.5542 96.3187 38.2651 186.77 0 22.6664 317.85 41.5958 1316.2 102.729 472.553 4057.04 8.50805 266.506 15.7757 61.4891 539.561 93.8114 2784.74 541.242 26.6723 185.196 13.4472 1792.22 20.2921 1727.05 0 139.81 31.8956 118.732 199.002 2619.51 1963.73 2027.76 195.691 199.103 602.351 66.9164 81.9206 124.279 56.2775 47.4389 319.479 47.0709 74.5158 501.894 194.334 691.708 105.77 64.8761 187.8 72.3499 47.2218 426.683 136.442 70.3082 735.318 85.8544 1088.66 1593.45 28.6143 293.002 129.337 61.5832 1177.69 36.4715 248.07 157.217 40.5439 124.833 96.3903 68.0181 102.8 189.885 146.623 272.421 156.082 48.5276 53.5932 107.206 77.3023 942.488 97.9273 48.305 235.103 283.44 548.036 612.1 102.799 111.044 111.797 35.3718 1072.34 650.828 211.251 172.89 1362.13 765.571 102.432 pantothete 5165.85 4778.97 1410.28 1788.74 4537.87 2979.21 464.117 4616.2 5208.33 14685.1 2812.88 5511.2 3402.3 4724.98 43279.3 3682.14 3503.51 21484.1 835.637 4157.09 4919.07 2449.15 11837.1 9948.58 11645.9 11929.4 5340.19 6195.17 11151.2 1604.75 4094.69 7404.38 3175.01 9897.87 6736.3 8221.82 5633.35 11116 7028 9014.48 5415.24 8348.57 3899.22 7770.57 2505.43 4467.38 18286.7 3025.93 4459.3 2058.61 3583.44 13648.7 6603.19 4215.58 3660.76 6437.09 8527.3 6076.33 1022.77 3852.45 1673.62 5532.92 1499.22 7467.02 7022.27 3288.3 1347.62 1488.1 3400.52 4570.1 4741.43 10635.7 3150.83 13786.5 3186.39 1677.67 4075.46 595.59 3728.44 2769.73 4905.74 2363.21 9132.47 456.658 7517.43 791.155 1930.76 9007.67 2099.7 1756.46 2234.94 5141.65 7159.54 1459.68 3212.86 6775.9 5476.48 1815.79 2416.01 501.25 3341.73 2572.83 6902.67 4054.69 4287.59 4201.7 993.333 1791.65 2288.68 5553.14 6212.03 943.562 8885.47 8780.16 12425 9183.76 3102.93 4173.65 3762.53 7217.7 4332.31 9859.52 12058.4 4539.04 7203.14 7266.6 3988.26 1433.4 1912.29 6535.49 6281.39 12062.4 2534.29 2331.54 4257.96 3881.22 4105.66 1103.66 4468.62 6555.3 5407.88 13718.7 4912.98 1159.35 18348.3 1434.72 1888.45 9006.76 344.491 4229.07 2169.54 1204.98 2502.2 6080.92 7507.73 5706.73 4491.88 1495.46 2652.41 11390.1 6541.68 3676.28 2309.83 7553.82 7195.85 7669.46 6952.76 5849.58 10298.2 15056.8 1349.05 9841.28 4470.38 9742.88 7942.43 6483.68 8523.89 8088.31 1681.32 3833.31 4509.51 973.721 11896.7 4332.19 2011.29 4810.56 947.744 5586.31 1832.13 883.294 4134.68 7466.1 1093.11 1394.36 1336.75 242.209 1771.78 4089.01 1538.92 4222.41 9701.4 3783.29 8967.97 1332.04 1889.25 3788.14 6232.33 4388.67 6102.13 1941.66 743.667 4025.02 823.575 1176.86 317.997 3006.31 7880.2 8186.58 3578.48 2596.3 pentadecanoate 18344.7 3070.72 25506 12292.7 3954.14 2710.35 329.261 45786 6158.24 6868.25 1727.32 9397.67 9179.33 20939.2 7067.65 9363.74 36249.3 6554.26 688.092 5602.18 18998 1001.36 12405.8 8312.47 11835.7 7001.24 19115.1 47657.4 5954.35 20764.5 38389.6 202.376 17292.7 7770.12 19571.1 24316.9 1627.03 10494.4 68806.8 6238.02 10758.3 9806.35 1443.66 306.517 25598.1 5066.79 22258.1 852.537 4089.54 7703.81 1889.91 30583.8 388.628 2632.48 3574.24 25421 183.726 4268.47 18759.6 14008.9 1196.54 24783.3 18506.4 6627.61 7920.32 9398.89 11690 10876.4 1465.32 69482.6 5269.42 418.756 15004.7 8545.94 6438.25 417.848 11562.5 11649.7 3808.51 787.511 30706.7 4562.29 23531.1 5858.47 4724.89 7611.98 4157.91 347.84 7609.38 2292.98 7309.53 15167.7 5877.96 8567.45 5456.73 1551.45 12088.2 18411.3 431.405 7302.76 538.5 5820.1 5332.73 10263.8 34181.9 20183.5 972.743 1804.13 7399.63 15293.1 28360.6 5994.91 7798.3 44152.8 5913.97 2871.45 20926.4 26375.8 27522.9 16798 27224.8 37186 4785.99 15372.1 12531.6 20097.3 10623.1 261.569 2393.93 2411.04 2130.46 421.332 1427.09 22440.4 13386.1 3051.12 19942.2 548.02 18614.4 878.322 3783.33 33493.8 29282.1 11906.1 4486.49 29956.9 1376.5 27839.5 1672.3 17217.9 4953.06 2036.69 14900.5 8211.46 6056.96 7460.55 11257.7 12228.1 15696.6 12031.1 8052.05 20587.6 39456.7 6931.01 13630.3 4236.71 9394.15 12045.8 5019.52 7005.06 9373.08 15875.6 9898.23 3780.06 15240.4 3271.6 4590.45 2309.76 8433.97 358.586 12621.2 9376.67 8704.86 9816.17 2573.55 4499.66 11239.2 6570.03 4587.32 9281.26 1854.3 5448.4 3395.27 451.335 20431.5 1301.55 10837.4 7915.1 10699.5 8521.72 4743.59 11265 4880.41 5287.77 697.654 8224.32 4593.39 6491.45 9046.43 10432.7 6732.84 11656.8 2903.91 3219.68 668.798 8250.76 3556.32 1676.33 1441.73 2135.49 phenylacetate 743.538 348.924 649.08 246.533 559.341 20.7311 0 400.381 150.371 250.265 195.879 90.0502 79.7228 228.392 67.6498 948.713 664.415 169.874 44.3807 131.313 363.726 570.089 342.011 168.343 340.842 85.7157 649.869 448.466 298.894 710.208 442.397 7.52963 429.373 406.652 544.208 585.081 215.381 4.39604 1503.21 509.753 341.497 510.551 1066.46 916.248 223.682 330.919 159.709 108.304 28.9592 456.845 29.5878 206.101 248.716 24.5863 27.8042 182.043 0 539.284 324.69 197.745 0 287.608 814.458 1319.06 280.918 422.28 322.836 171.732 7.70369 577.269 784.572 305.785 372.693 162.841 954.902 0 522.914 569.131 323.503 4.65777 722.077 349.628 231.63 240.615 78.5833 4.83953 158.183 304.838 289.591 34.4693 57.0602 429.229 533.781 315.742 233.574 89.5801 308.541 116.797 7.80248 177.295 574.992 16.6959 400.603 11.9397 220.727 184.415 29.895 0 102.271 378.466 322.768 0 335.119 394.414 662.175 488.419 469.764 212.597 176.767 218.576 394.572 252.105 247.876 220.09 163.528 41.9626 113.23 15.1038 352.777 503.481 132.127 484.549 17.1352 304.784 130.206 40.323 93.0398 23.6858 463.399 3.5352 36.1516 173.23 849.887 176.677 612.213 274.237 155.702 161.211 0 89.973 73.579 38.1834 132.203 62.9854 198.1 228.986 594.983 148.153 322.212 396.276 376.297 301.085 448.709 946.551 266.309 342.334 105.099 482.286 76.0987 212.218 427.553 300.811 243.923 250.847 94.7066 302.628 174.826 109.091 183.959 139.974 251.624 449.968 162.616 138.824 146.378 102.403 139.253 439.725 208.601 172.407 324.786 160.756 70.2818 6.83464 339.447 67.5299 7.40344 191.481 156.388 220.743 303.696 417.373 331.925 130.375 112.978 370.363 228.946 139.003 314.217 739.92 72.4941 58.1282 198.41 589.497 58.4575 90.4468 305.007 186.46 124.629 178.873 phenylalanine 25213 2123.06 26444.5 1566.16 11626.1 45655.9 686.972 6567.03 18585.7 45877.6 28832.3 17763.8 1128.33 3063.13 16094.9 14316.1 15961.2 20548.4 29433.3 22934.4 27486.2 12796 22073.9 17129.4 29263.8 12941.3 21253.2 29569 11613.2 17595.2 24174.9 47190.5 14297.2 21310 14568.3 23805.4 11481.8 14448.8 16902.7 19116.3 21843.4 15154.2 31179.8 22127.6 8355.04 15800.4 16033.8 7811.79 39715 10370.8 51532.6 4912.2 46767.7 31529 10888.5 6366.54 24140.6 33430.6 1781.92 6581.16 41593.2 37151.6 42570.6 33781.1 15816 31530.4 17956.3 10853.3 58365.9 27203 15255.6 14468.4 18358 27835.5 25960.8 43946.7 18158.2 41294.1 17845.4 45930.3 20410.7 34886.1 21258.3 16908.5 31154.1 19848 21154.5 13451.9 19717.2 30386.8 23487.3 16981.5 20019.8 20904.9 14213.2 68862.5 30038.7 9902.82 14940.2 16794.5 10690.2 7260.72 1613.39 1663.98 4280.07 1791.36 1438.73 6482.52 1963.21 6126.48 428.272 15680.6 1677.05 1544.39 9771.98 8675.4 4424.98 8844.1 5489.03 3507.31 194.356 2718.38 833.097 2591.47 2960.44 7515.23 7114.83 36908.1 5412.72 25290.4 3637.27 14282.2 31649.2 12329.2 4463.21 10195.4 2109.83 28997 7781.48 41211.3 29599.5 10948.1 8118.64 3534.92 20456.2 4581.55 13313.8 5005.89 3269.99 2135.44 93.535 26545.5 9228 24624.7 19233.8 15828.2 34884.2 15955.6 28226.8 18685.1 26827.6 23076.3 23200.4 30714.1 29788.8 36508.5 17943.8 23933.9 12976.6 29870.7 16000.2 31555.6 13202.6 35895.8 28422.1 19666.9 17471.5 25649.6 10566.8 22314 13883.4 13048.4 47828.5 16611.2 22983.3 16661 13882.3 58195.3 15577.8 37150.6 18100.2 26416.2 13716.4 15243 13406.5 7729.58 32008.5 38616.1 25508.3 28417.2 42952.7 25618.5 33488.9 5883.79 53484.5 21707.9 48780.7 23624 13606.5 17308.3 13599.4 23394.6 20065.9 12450.2 39459.9 7913.87 31855.9 38877.7 20226.3 13074.3 proline 4887.87 137.489 4990.57 179.975 1720.89 796.063 15.8799 698.658 1799.42 1338.42 1057.5 3092.66 124.538 174.346 2672.15 2450.99 4267.22 2764.54 532.523 2841.6 4971.6 1464.41 2969.68 3077.22 4408.94 1193.6 2870.9 5007.27 1347.92 1761.82 4282.63 2382.47 2857.07 4248.38 3099.41 4252.23 1101.26 656.28 3847.15 2143.95 2953.82 2296.9 1466.81 1490.83 670.153 2212.27 3174.84 1227.05 9153.1 1671.69 2226.14 561.452 6721.84 1497.07 1227.17 636.794 3304.3 3067.2 251.796 420.478 9912.4 6632.63 5049.05 5640.07 1867.04 7652.24 4611.33 1884.94 15032.1 5455.19 2348.68 1450.62 2939.23 4623.35 4135.56 10819.1 4980.66 4262.85 3085.55 9474.25 4177.32 4622.48 4874.24 2302.45 6822.68 3204.31 191.813 2427.26 2345.35 5269.51 1813.64 4295.41 2788.28 3826.62 1640.89 11064.3 4832.03 1887.9 5435 135.111 1186.93 409.684 221.642 103.262 356.183 319.573 62.4339 1334.94 204.058 803.174 115.041 2972.08 252.722 299.163 860.92 74.9073 533.556 1375.63 502.135 628.086 55.7357 269.711 115.689 215.883 243.099 614.223 695.23 869.009 44.8114 3241.99 160.462 2100.49 2318.77 1648.52 1348.11 1158.56 418.748 5544.2 373.525 6510.61 12973.4 1501.44 100.94 278.435 2860.48 408.208 328.266 683.783 101.06 204.784 40.5376 278.646 247.579 369.907 446.808 3057.46 3039.49 1765.85 2704.12 4281.38 4560.48 4388.43 4221.82 3452.92 5671.16 3486.03 2972.62 3747.8 2264.46 3987.43 1959.37 6197.38 2886.33 5369.21 3303.29 3095.27 3230.59 2066.36 864.007 552.94 2988.72 2034.85 5095.44 2083.68 1825.09 1264.03 1440.04 3088.83 1170.78 3022.61 1877.93 3561.74 1123.14 4845.82 1509.33 591.603 852.605 5982.6 3285.62 3324.4 4555.18 3184.24 4036.62 751.124 1371.41 2710.47 5367.15 2866.17 1725.12 3544.59 1488.05 2592.76 2005.13 1095.43 7031.79 1142.76 2807.81 1891.95 1811.38 679.51 propionate 2007.78 236.264 1484.12 350.573 3417.04 360.706 82.2737 1521.32 1754.01 3602 1235.8 1049.1 199.069 714.75 2375.9 2879.63 2112.72 2163.24 558.424 1654.01 1159.57 1425.66 2720.55 2983.68 1973.84 3065.69 4449.13 1617.01 1516.82 2867.83 1661.24 816.437 713.789 3154.57 2030.36 1810.99 913.463 4193.85 3374.04 2630.32 1768.4 1446.12 1868.22 1423.82 1221.7 669.8 4542.18 638.579 965.505 1453.77 334.388 880.433 767.1 1460.19 378.365 398.949 32.4214 2520.96 308.565 158.981 0 831.913 1531.26 3814.66 1671.7 1410.5 547.856 569.293 9.94008 1649.77 2765.82 963.079 1111.81 2097.98 3270.91 15.6084 2962.4 2915.5 1359.03 90.5157 1348.85 890.913 1333.36 367.709 2018 218.688 751.183 237.957 1487.81 953.364 880.532 1399.57 2270.71 734.313 1295.12 1208.63 1270.25 533.5 0 610.291 1057.51 1994.41 240.845 264.656 189.585 223.355 229.294 168.906 597.636 770.977 531.575 55.8157 405.723 296.071 1273.82 983.44 320.405 542.594 76.0505 2454.89 813.359 574.832 525.886 330.7 747.983 305.266 101.792 180.772 168.547 947.477 223.066 458.216 204.813 171.339 108.927 222.4 219.28 16.7427 361.74 839.364 1990.4 185.77 1078.29 46.9364 4103.64 89.6565 825.934 319.969 148.023 964.801 66.8942 119.195 983.842 525.185 1334.6 713.104 1773.47 768.221 1285.08 1912.53 1020.06 688.436 717.727 3991.87 999.769 964.359 1675.31 871.861 731.895 3278.57 1129.72 1709.64 538.169 1338.42 2788.71 1160.7 1538.37 1788.62 1028.13 1302.3 1018.18 586.515 2414.25 947.37 755.631 549.422 480.954 1999.52 755.123 460.432 1037.99 935.135 284.351 134.283 1634.08 312.139 2594.32 1116.71 432.925 800.13 3779.62 1785.44 1306.25 429.517 812.379 1492.88 1637.79 1524.88 857.65 975.527 216.319 1631.83 296.65 2575.29 679.519 918.009 858.132 2534.44 634.179 1606.8 pseudouridine 131.853 0 192.618 0 465.838 0 11.3023 349.92 479.638 475.295 198.205 44.9378 5.02552 31.2703 498.641 1107.98 445.044 321.953 45.0094 200.385 603.349 378.947 356.561 635.234 1772.52 877.824 238.456 1661.83 664.204 648.179 862.483 242.05 541.826 480.011 1968.78 519.316 595.13 576.854 547.126 679.934 171.885 1055.55 54.3801 130.813 228.042 87.1886 1047.58 0 265.932 107.768 154.781 76.356 270.053 370.618 72.3558 21.3868 273.083 127.818 14.1006 32.5232 483.56 2077.58 266.543 465.311 63.0496 1062.25 742.824 3481.28 25.8724 465.207 345.105 0 192.303 2149.69 461.868 507.64 259.108 74.0076 110.858 460.991 743.974 229.021 1569.84 105.95 439.3 308.828 9.07527 132.667 240.939 2004.91 168.677 1221.78 343.44 350.63 308.927 260.453 254.405 341.146 630.195 15.1243 49.7964 380.886 7.37662 1.36398 11.6862 13.3236 3.5409 318.45 37.4381 13.2216 9.35146 2.72864 77.5653 32.5217 19.5204 17.4119 25.4842 5.02286 17.4752 143.227 12.9395 10.7158 5.59278 10.593 8.22818 45.4704 16.4928 32.1997 0 3.14835 7.34586 8.18964 0 49.8605 7.76782 6.6122 18.2602 210.093 13.1807 622.977 0 113.587 11.9514 6.33779 8.92661 38.3355 19.647 15.0133 179.149 20.8164 0 12.3038 10.2508 17.0806 11.0455 592.121 431.717 124.862 325.019 1092.39 773.61 945.188 712.303 1043.05 1109.5 111.213 1206.43 1027.1 334.105 1449.92 113.493 663.544 647.275 1162.63 1173.85 1681.09 1078.72 43.9779 124.621 3.5788 731.553 741.48 1079.44 440.471 110.914 16.9266 225.239 350.444 151.165 42.7122 94.4456 994.353 210.814 277.133 220.065 87.2091 779.451 1282.63 243.61 268.117 3.17108 691.907 347.903 34.7485 62.3186 201.673 124.629 1616.22 1234.83 581.849 829.934 732.288 171.604 191.928 105.437 283.954 64.9338 461.539 202.549 110.161 pyrocatechol 23.5702 42.4987 13.9084 23.0509 234.976 3.56562 0 12.4725 210.903 67.5122 86.2992 64.2385 79.9179 47.4746 37.875 234.586 32.6063 4.75074 38.4279 236.528 5.39033 2.07247 172.897 196.463 28.2489 679.034 24.0933 28.9496 116.457 18.21 137.535 3.52272 20.3337 77.3859 38.7931 61.6017 52.6008 119.791 99.4404 135.563 47.3099 209.426 466.058 22.6332 43.2389 21.233 113.768 7.84189 0 7.7004 155.253 165.936 19.2221 11.0305 4.05146 40.1066 0 24.8812 32.7642 24.4913 0 13.6633 132.576 25.5361 31.9872 36.9114 22.5428 45.0486 0 20.3732 158.047 1058.07 30.7624 87.3517 128.242 0 189.799 68.6694 69.3817 4.11497 153.649 12.08 21.1467 14.2529 0 9.40648 32.5385 69.2239 76.6831 11.0088 65.3624 38.1904 76.5905 109.087 42.91 7.17213 43.239 40.3442 12.1843 9.42985 42.6784 91.0897 33.2599 134.887 43.6792 49.3611 31.036 135.87 65.5866 55.469 315.505 2.22633 40.5715 65.8384 96.2161 162.025 22.4977 178.156 20.8146 55.2831 118.229 350.091 76.4116 36.1671 131.799 17.9023 12.9157 83.0895 95.48 50.4005 31.8475 299.558 119.233 11.2749 38.9962 109.873 10.0646 0 70.475 6.17234 146.6 22.0514 157.024 28.571 76.5858 6.39642 9.17121 29.5241 148.988 98.4685 12.0638 11.4652 16.9625 13.8199 9.60915 13.7465 41.4979 17.1095 33.8365 98.3507 43.9377 11.5936 21.1622 71.2185 39.474 31.0265 68.9775 140.415 50.5973 118.089 10.662 341.568 103.662 32.462 20.8376 34.4058 35.6063 109.273 69.0574 40.7468 148.602 60.7323 98.8654 16.2321 14.6692 6.18253 10.6365 14.222 17.7344 22.5351 18.1743 4.40617 35.5575 0 45.1714 5.62709 45.8973 22.1456 16.2575 102.195 91.5193 29.1499 64.3548 18.0187 76.9108 6.92692 18.8387 19.8466 8.89574 109.528 17.6632 64.2837 24.7939 10.1316 4.66278 75.48 42.4564 25.3214 36.8165 167.805 quinic acid 10412.9 40.4478 11473.9 452.397 243.026 722.796 50.2249 5479.4 10613.6 566.3 623.96 465.343 92.8828 1424.22 609.344 655.812 103.357 1719.94 1492.9 203.175 181.168 163.78 1232.92 189.58 137.066 141.567 207.411 37.5472 760.427 50.8419 387.237 562.154 582.523 933.011 138.46 288.367 1183.84 391.772 115.113 608.223 9168.95 953.923 11241 1091.1 2264.45 142.291 60.9384 2322.95 1917.9 5353.43 461.583 1471.65 301.344 237.948 586.218 940.009 1267.4 529.921 1337.74 135.426 38269.9 12596.2 6121.86 345.7 132.911 326.103 316.319 758.409 3578.72 247.494 13867 3447.12 287.657 495.682 4556.87 11.0531 8416.61 184.242 315.382 1275.62 315.623 6675.84 514.774 1243.14 2441.64 29093.7 13868.5 3106.16 5123.4 28739.1 634.338 378.609 291.616 100.349 8727.07 350.951 9095.99 298.899 97626.2 9844.46 781.489 5870.85 579.575 311.543 135.376 91.9698 73.3118 8401.54 1972.05 650.63 1012.85 610.065 479.038 691.34 46.1429 694.196 329.155 30.4848 1055.2 394.079 22.401 8289.9 429.122 5121.61 712.101 561.738 1216.65 400.916 1439.46 1562.36 3086.03 41200.4 55.6556 296.585 356.094 35.9743 54.0921 15913.9 3513.36 7044.81 1266.05 282.046 163.437 13.189 1058.9 146.131 1628.75 20.9598 1995.98 1408.79 56.4682 138.673 1586.96 19034.8 150.595 785.971 139.216 5603.68 816.998 898.945 285.622 647.53 456.756 177.233 7768.43 1488.54 1117.43 1016.28 1044.83 5187.05 693.319 3819.22 889.556 2777.37 1606.89 1338.67 841.633 280.745 44786.9 718.486 2516.94 925.107 7050.83 4859.6 3448.08 8999.93 655.898 75.8354 201.439 50.7164 546.097 1303.03 542.057 19410.9 33.9208 108.283 2084.99 1643 22163.7 2510.23 408.029 1253.84 920.877 584.209 5928.94 190.27 2636.58 384.499 1156.74 70.7846 1078.7 1103.14 124.164 2715.05 5074.26 399.024 1195.97 1912.92 6896.31 18738.6 ribitol 17.7946 18.3749 52.3568 8.49972 8.94483 3.23761 137.765 35.9041 50.3719 10.8773 35.2095 15.8839 14.304 23.6773 31.7111 27.0856 36.4772 91.9871 10.2365 79.0376 12.6278 61.5417 68.351 21.2475 74.9866 61.986 11.2776 34.4497 88.7256 29.6742 27.0323 61.3007 36.4441 30.048 18.3343 29.082 25.1272 23.1071 51.1377 34.0478 22.0887 54.1194 19.5201 21.7578 19.3157 24.8427 79.0784 51.0601 118.653 19.3834 45.6858 40.1184 11.8379 31.6369 24.2352 26.2644 80.5825 126.973 15.6007 12.8146 73.5318 127.764 34.4321 50.0375 15.8333 27.5593 21.4476 51.7447 556.538 27.2181 7.83048 30.4414 9.10783 29.8158 16.6926 92.505 8.70539 3.11743 5.97892 90.7679 59.1218 18.0298 83.2327 5.28677 7.18565 237.81 13.2093 14.8627 7.34006 258.714 28.9398 37.1135 28.6621 24.5193 13.1671 10.2925 13.3811 19.9044 262.038 6.2128 21.4263 2.72359 10.8289 21.428 21.7654 15.8879 22.0457 134.279 20.8076 15.4138 22.7988 14.7804 14.3807 41.1112 14.8524 14.9915 12.4686 8.6345 16.1868 23.4806 5.31245 31.7739 17.1335 8.11989 13.6183 44.008 11.6698 32.2273 173.855 1410.4 270.912 68.0547 250.106 11.5622 167.069 12.1747 6.0926 34.4092 8.39788 74.0779 190.6 33.388 10.4923 8.20106 46.9635 13.5183 6.33276 33.4084 11.5663 14.1537 12.2518 12.723 19.6193 77.9728 32.038 50.4645 106.992 36.2455 78.7014 216.852 61.0352 86.6316 27.5449 71.2284 97.4463 30.6814 40.7649 151.269 46.802 66.7966 39.1962 85.5416 90.3717 23.8905 34.3431 35.5296 45.0735 19.2177 16.462 27.4427 30.8496 35.2188 18.9434 45.3218 12.4803 9.56909 19.0502 10.0618 16.299 19.7988 10.1884 33.3515 21.9263 209.131 17.2442 0 165.773 22.8261 49.22 11.3927 48.7061 30.1708 86.2566 20.0215 12.3839 23.8608 31.2881 33.4553 29.674 101.492 8.03717 20.1256 11.2504 3.85326 154.961 23.2095 22.3396 11.8967 42.1433 5.30399 riboflavin 7.48121 15.0843 6.60221 6.42076 6.94303 0 0 7.23457 8.06273 4.85848 24.6561 10.5771 6.75534 4.39778 7.19908 10.2903 14.4155 26.0164 11.1027 6.76655 13.6245 6.1012 7.38917 27.4035 10.3675 12.1563 4.42364 6.55862 6.62517 9.17339 15.5078 13.8642 6.93186 28.4641 18.4902 7.68208 8.52163 5.94662 20.0472 14.0291 3.93163 12.267 7.54388 4.65998 13.8976 6.41301 11.6475 13.747 5.42899 7.57391 16.3317 8.12313 4.3633 6.96644 0 16.2082 0 14.0538 0 4.87955 0 15.1495 11.9904 8.27865 3.08472 8.35836 7.24498 5.67102 0 12.2051 5.02618 8.42776 10.2003 7.78473 9.43284 3.79544 10.9369 5.86517 4.96835 2.71027 17.4094 6.59588 7.87666 0 8.98262 0 32.9449 6.77166 4.90527 0 8.96103 33.6394 12.6655 9.38602 5.63304 5.18991 9.46679 10.3994 0 5.41178 30.4753 4.74983 21.5821 4.46961 5.42067 12.0962 0 0 2.93007 7.18894 8.19119 0 6.00289 12.4325 5.67797 11.1731 5.3217 13.3816 22.0902 11.662 11.2953 13.1475 8.87528 10.6393 7.36924 8.47439 5.09536 0 5.95794 6.17232 17.2876 7.86698 7.01147 14.1824 12.6839 5.60067 8.36434 0 21.4021 0 6.30027 17.9015 8.30187 3.15827 10.3336 8.17795 3.50775 18.5256 0 9.89938 3.64522 7.76549 8.24306 12.1367 17.5731 8.54916 38.5208 5.36265 13.2015 23.5141 14.1442 4.91076 9.50836 30.5234 7.30189 11.874 9.15273 24.7877 16.4289 17.2872 11.8856 15.4275 8.66601 18.4995 15.452 14.5883 19.4578 24.666 6.29779 4.86738 13.8147 3.56773 11.2738 13.7845 10.2995 8.9178 5.13107 8.34341 9.64185 0 4.22486 5.5952 4.3206 0 6.10977 3.01972 2.48272 66.4488 8.12846 12.3039 22.8988 12.5407 22.3781 5.28175 5.96014 7.21172 12.4095 12.9936 12.5268 12.646 8.75928 10.4055 5.69894 8.59184 25.3853 11.4842 16.3793 49.4992 14.5786 9.38818 saccharin 838.432 6125.06 197.122 126.677 0 0 45.4201 1128.27 305.604 28.6614 36.3755 10463.8 61.951 0 389.631 1018.52 70.9544 41.0539 16.8721 101.944 3052.1 60.0275 17603.9 511.133 68.5253 857.411 76.4151 85.2726 0 14460.6 34.2367 65.814 0 50.3011 22.9497 16.7183 416.571 56.4064 36.6488 32.3386 1131.71 349.331 112.232 174.415 9298.36 322.054 132.246 126.039 370.744 488.477 0 26.3088 517.238 150.754 0 61.0939 1777.12 397.952 0 0 0 0 716.451 0 104.694 16248.7 0 139.937 0 5950.88 32.3323 15.2974 47.8796 208.956 0 0 0 2123.91 58.2133 203.413 0 123.722 0 22.38 34.4465 0 267.984 66.0542 66.18 48.5171 46.6282 18.6764 83.8532 69.1789 30.357 49.5634 738.964 37.3225 0 156.39 9.61363 0 45.8147 98.5712 32.6924 75.1559 4.29732 0 0 34.3041 27.6955 0 0 36.5353 211.03 12535.7 0 0 75.9342 2441.22 64.5721 0 1161.49 374.729 86.0013 151.532 146.092 0 23.4496 0 0 171.104 60.774 9159.23 27.3781 0 57.0509 299.539 97.5264 0 1.87276 88.5096 8.98794 68.4173 114.578 27.254 245.421 127.648 0 80.8038 246.391 0 0 14.3177 61.9265 0 0 73.0591 13.4255 2833.51 103.763 516.736 26.1788 391.372 92.2469 378.729 565.608 0 5305.67 253.016 40.2646 44.6392 0 34.532 2155.94 26.6466 52.2864 1801.1 17.0255 0 0 0 21.3702 32.5791 2026.59 5808.25 47.345 9.70359 2550.61 11.1429 12412.2 1632.32 2743.76 4701.11 1173.83 54.8412 41.7511 455.457 0 52.1082 6049.72 255.637 32.3776 283.219 52.2297 251.023 204.19 657.337 12.2873 70.0968 1033.66 8.68263 124.711 0 11.5457 13.9017 13.7675 1343.37 184.485 2444.94 salicylate 19.5119 307.444 23.4939 28.2053 321.344 250.63 284.822 157.649 54.9032 122.768 249.931 150.515 161.474 91.311 176.147 38.3333 18.0912 116.667 115.305 529.079 0 110.171 164.173 4741.76 73.7698 113.925 45.1212 23.0627 196.357 22.7688 37.3788 95.5363 31.3019 304.525 65.2144 58.4628 200.644 210.756 17.5519 106.3 127.498 23.0208 95.3766 88.5758 21.1468 389.623 235.619 40.5384 59.8322 216.883 357.05 132.806 144.813 1849.07 91.1021 4.54078 34.8389 468.08 10.2775 317.099 46.0196 81.9906 29.7863 53.9555 257.263 21.261 139.328 39.0931 31.0478 56.0828 139.148 564.103 15.2775 41.0028 58.18 22.4902 425.63 674.259 216.46 637.44 48.164 25.7554 72.3712 3.27098 59.2298 49.3117 303.639 824.086 871.822 75.632 639.123 0 375.734 17.4013 88.786 284.7 61.3813 181.589 72.7195 394.768 268.753 236.288 93.3233 736.069 27.1289 37.3487 129.902 165.05 73.6645 58.0757 67.8788 139.85 32.463 52.3311 42.7029 68.1534 44.6752 41.1931 50.5093 59.8614 116.954 113.338 398.085 26.714 97.0178 845.46 69.5518 457.632 986.172 524.643 933.915 296.782 255.768 32.1595 208.004 1237.14 99.1998 266.34 57.2072 216.118 485.159 679.612 162.251 70.9388 430.942 58.4691 625.557 352.039 143.423 2825.43 43.1078 498.851 1125.83 83.3437 29.6016 53.1298 402.579 63.7253 0 14.6352 483.429 11.1113 19.3742 47.9639 13.6103 36.3925 82.0065 21.8151 41.9542 223.721 0 13.4201 114.089 146.019 284.937 53.2044 0 89.1699 93.6887 92.2771 24.1019 146.263 41.8142 116.67 30.7476 17.6124 39.4221 76.3335 30.6781 178.847 71.6116 112.066 117.196 94.5501 42.1685 48.9101 49.8642 40.5623 92.8928 20.6191 79.4903 4.29201 55.2485 17.577 44.3234 40.5151 44.4304 261.605 0 0 38.8132 28.3119 22.6968 9.01633 17.9747 36.8087 109.601 224.529 22.6765 20.969 sebacate 85.6156 64.9505 320.96 15.1069 38.4974 6.46664 8.36293 22.7269 98.6156 18.3031 15.0415 36.4261 52.1373 66.7343 50.5554 650.035 206.995 20.5304 10.7071 14.3533 92.3614 12.6809 304.85 111.194 273.429 198.336 424.069 618.753 299.162 212.998 642.386 7.51726 988.53 127.781 484.945 312.92 38.629 124.423 711.557 362.222 88.3048 218.109 105.055 41.369 15.2405 475.719 361.916 16.795 9.80768 20.2581 10.2237 283.793 25.8814 10.7638 8.23523 104.76 4.32301 15.0278 36.0732 167.544 3.78027 49.2537 37.7254 64.8145 43.657 539.585 430.623 136.999 90.9107 74.0884 50.4724 74.7555 55.5656 58.9158 87.6885 6.77017 34.7751 34.6137 59.8959 3.80317 531.78 35.889 214.518 182.974 10.8171 0 10.2909 14.2782 26.4279 10.1552 28.4809 195.261 250.483 27.4338 33.7723 4.00897 165.958 146.523 9.76344 50.2808 125.994 7.76877 160.92 65.8475 319.25 69.8527 10.5052 6.95584 8.70051 33.7837 274.655 3.6594 112.124 356.042 108.604 61.5705 167.72 53.5318 73.4869 885.149 203.694 326.281 100.384 70.6622 171.867 122.849 25.5342 5.94719 8.14015 19.551 7.07396 18.2495 0 7.32015 0 520.027 49.9031 17.5154 24.403 33.1299 14.816 319.062 24.7337 453.335 18.3245 133.614 8.15555 837.422 18.6199 27.1103 35.7865 10.847 15.7722 69.452 65.3161 343.483 95.2404 93.1004 150.888 237.907 212.138 491.224 549.989 369.007 213.764 78.1085 196.2 172.162 137.828 79.6237 338.427 219.543 429.499 100.548 94.1522 291.872 115 21.1234 99.1733 24.0236 17.7908 622.682 17.5503 92.7606 97.0584 16.8804 154.147 15.4123 52.6397 56.7672 11.6778 75.6092 107.928 10.0234 222.981 50.2964 18.7243 38.2369 13.571 10.7443 44.4808 90.6683 92.0551 52.8094 22.2585 43.6983 99.1429 139.806 45.1282 258.678 63.6721 23.2498 203.659 39.0732 9.47391 132.736 207.312 47.1939 109.248 56.4701 serine 2143.75 67.8587 1475.64 61.5749 1108.46 573.069 0 255.538 1473.54 1215.18 1366.43 1465.69 44.7584 60.8604 1175.81 1260.25 1107.95 1919.56 812.367 1542.35 2150.4 945.359 2439.06 1761.6 1598.15 1054.36 2050.41 2485.28 836.651 966.932 1574.48 2781.58 1332.82 1321.04 1370.6 2520.66 874.66 1293.57 1488.71 1422.32 1558.24 1319.14 1480.61 2023.45 707.595 1011.16 952.68 547.608 1058.63 576.611 2263.23 185.236 3814.79 1027.52 1919.77 182.545 1020.3 2407.81 69.2834 211.482 5328.99 2253.14 1517.68 2782.86 1027.01 2164.3 1810.8 1127.76 4624.55 2419.89 1583.7 870.78 1886.9 2497.81 2674.31 3846.83 1602.62 2082.5 1592.77 1879.18 1891.38 2287.79 1133.71 851.356 2108.76 913.724 380.458 1128.71 1170.82 2238.33 1639.35 1429.14 1910.17 1213.62 1236.42 4883.54 1711.37 895.333 530.552 651.084 1012.12 460.304 77.9773 33.8564 171.773 69.6777 45.108 56.8659 23.0089 146.276 20.4267 87.0128 73.4327 95.2416 383.884 34.3453 127.553 478.215 260.425 243.883 13.5732 122.38 30.565 77.1336 50.289 385.467 308.576 502.721 36.1448 1485.56 32.9975 961.53 936.003 426.226 18.9822 352.649 124.833 1985.12 101.193 3137.46 1075.81 490.361 29.5994 133.068 2014.72 180.1 648.986 246.508 16.5853 49.6196 0 624.301 793.493 1270.42 523.668 1522.8 3260.4 1554.7 2571.35 1525.92 2472.31 1992.49 2185.5 3964.66 2656.07 2123.48 1355.65 2879.46 945.917 1962.57 1417.3 2313.99 1129.15 3267.6 2496.54 2141.1 1854.16 1991.47 995.632 489.267 1606.34 952.749 2898.05 1483.5 1867.34 993.299 1122.43 1715.69 1267.14 2889.26 1263.44 2360.16 1224.49 978.172 1228.49 847.288 796.702 3695.67 2258.98 2190.87 1164.02 2170.33 2816.48 574.339 1692.92 1608.92 3141.87 2700.28 1483.41 1679.66 1265.93 1779.8 1567.3 1563.3 1230.48 753.077 2428.88 2273.31 1930.07 1024.14 shikimate 70.2232 15.6617 24.6546 4.95989 0 79.6537 6.3943 0 189.713 13.9005 44.0239 2.8124 5.11058 79.5412 0 0 0 6.21758 4.86341 6.43565 0 9.62401 94.2114 27.6409 53.7661 0 0 43.6624 43.2974 0 272.568 19.0398 137.136 0 93.8115 0 21.815 0 2.66386 361.958 47.1903 56.4229 0 7.05223 16.2581 0 0 0 15.5835 22.8326 10.3912 37.4637 5.02088 11.4171 9.51561 32.3168 7.8265 0 182.947 0 39.2403 29.2773 7.8924 2.72262 0 4.34916 21.019 176.884 10.6902 161.412 123.301 32.2606 0 0 32.9165 0 9.55105 1.4269 0 3.35947 288.906 34.4877 39.3771 3.19572 0 47.8171 155.52 26.3566 32.0177 44.7949 15.0029 190.12 0 1.74379 87.4054 2.70153 110.18 94.2939 637.404 34.3822 23.5832 29.2556 16.6953 0 45.4811 0 2.22596 0 19.528 0 18.5409 0 13.6285 15.2392 0 0 76.2202 0 7.08417 0 0 43.5298 0 8.24339 0 20.1466 0 7.85878 30.8863 12.5704 42.8087 91.3236 0 0 21.0172 0 0 70.7523 0 41.1135 3.68977 93.0069 0 0 0 0 0 4.1709 0 20.2566 16.9854 7.55004 74.9416 4.30342 0 123.993 3.23655 247.859 349.183 0 13.9618 188.534 160.917 6.11016 251.964 198.037 78.5004 284.127 208.506 241.729 525.262 221 230.259 6.28771 207.919 174.061 103.038 0 540.639 0 209.776 489.718 30.8607 21.2007 31.8354 92.9251 86.1174 3.86809 126.939 9.37394 77.7558 39.7443 78.1723 270.181 1.76919 4.28326 33.8508 0 309.412 10.1367 16.0319 295.666 196.858 229.466 59.335 2.67756 184.414 50.7261 291.009 12.736 145.977 21.8232 515.809 27.1075 34.7809 10.8901 254.524 0 107.184 131.062 sorbitol 31.6747 40.874 100.49 44.718 35.6774 114.5 78.4124 24.2478 146.019 87.599 55.3609 67.2519 39.7963 38.1939 31.4453 49.875 23.3865 1186.54 28.7115 2538.55 12.3126 89.6839 152.924 203.705 61.3889 157.592 25.0225 12.6104 63.3103 21.4388 85.474 862.789 74.5139 61.8654 129.423 35.073 101.84 27.3515 50.3924 78.4358 23.9995 105.643 68.3644 339.771 80.6602 50.1445 50.4848 258.366 92.901 234.62 388.868 67.2223 50.6384 132.769 1005.7 55.0877 309.775 245.596 38.0883 29.2918 6191.93 163.028 37.1374 13.4917 24.1006 120.889 45.5247 113.291 4159.84 43.4312 15.7942 330.513 25.985 150.844 60.0819 22.7212 34.5431 20.9703 26.7684 36.1573 29.2572 96.9892 100.633 20.0639 21.1356 8645.4 66.5523 50.4101 27.9624 391.308 71.7323 80.2762 127.842 42.2524 74.6321 24.5658 79.5594 37.1223 1625.31 23.9345 90.1948 60.9008 25.638 110.874 39.0858 29.031 72.5112 68.6112 117.746 53.6364 46.4147 29.7488 26.3443 43.0979 57.5217 39.0964 60.7321 25.6734 63.8075 47.5405 40.9805 49.6122 95.4261 29.2685 45.2685 63.5385 48.2161 24.2522 154.492 67.4789 159.049 200.365 155.409 391.647 223.103 16.2141 32.2113 208.683 21.5783 1814.92 333.013 51.0213 14.5226 41.9796 1145.42 40.1533 30.9083 34.6764 44.6223 84.7411 36.2567 61.9626 49.7261 4382.02 77.3341 59.2288 47.2455 136.245 70.8151 168.39 104.262 31.1361 93.1965 161.325 73.568 81.6847 65.6117 140.921 92.0266 149.401 29.983 76.8413 55.0024 102.295 39.7629 48.1492 124.347 54.5834 50.7827 278.124 56.8263 52.3632 105.707 46.162 56.6937 194.284 52.7336 40.5582 28.7164 124.002 54.4595 141.366 311.361 663.05 22.8183 12.3764 1181.06 49.9785 80.8026 71.8087 1362.21 85.8978 185.628 32.976 57.5489 158.645 125.076 179.054 153.293 954.413 32.3742 47.3741 40.9358 56.7148 2747.84 126.138 80.3429 60.3479 56.241 32.6327 suberate 78.2271 42.5463 235.723 16.833 59.3884 12.5557 3.79424 42.1342 84.0037 21.3694 33.071 60.6407 24.6681 48.1515 75.3855 257.443 214.185 50.6963 30.6531 20.278 151.849 22.2639 99.6068 43.7509 83.2367 112.309 161.116 271.683 99.5418 206.2 217.672 11.7342 578.237 96.2947 263.413 380.722 43.2383 81.6449 354.527 450.997 99.4232 211.671 191.766 95.4684 38.8731 26.9064 121.135 37.2686 9.46961 37.1665 16.0792 96.8534 92.8874 51.4765 9.54359 55.5076 7.91841 32.0238 48.3789 86.8174 13.87 84.2933 34.2346 120.071 64.3346 367.16 276.735 65.9853 89.6955 136.552 62.1531 147.248 91.5707 104.573 81.65 8.11342 57.7445 37.7944 23.3556 6.04815 519.452 62.4114 205.708 95.21 14.4629 9.68422 20.7284 25.832 37.4036 23.91 61.0208 146.366 103.909 28.9259 47.3074 6.57387 83.885 178.053 22.0494 70.2725 59.1712 25.7923 51.9283 26.2818 140.282 119.413 10.2069 0 7.22309 50.9675 76.0088 6.09957 34.6572 238.493 71.4627 21.0151 168.732 21.1053 38.7564 192.002 46.8561 191.982 27.0274 40.5972 64.7752 57.0641 22.2259 20.8774 15.6742 49.0206 20.9678 194.893 8.85477 4.83033 15.5216 13.9301 114.583 67.0828 17.3301 20.2305 48.1449 195.154 19.912 142.192 16.0357 93.2033 17.8705 103.179 12.8923 18.6479 13.721 20.0453 38.6092 79.9151 88.7362 219.166 236.062 265.022 182.704 163.985 166.532 317.089 564.253 202.469 131.98 38.0352 105.16 178.673 117.263 46.6987 416.226 166.146 286.515 48.3908 33.5589 143.97 72.4233 47.4841 37.0954 34.9863 46.9105 408.438 23.8354 74.0948 71.6906 16.0912 42.9813 34.0544 80.1838 48.6709 29.3564 43.7339 32.3117 15.4343 73.0948 33.0116 9.54785 80.5129 59.7177 20.3878 24.7951 52.2287 106.777 36.9815 24.3551 30.8046 45.7601 123.07 44.8004 164.777 54.7137 41.5672 66.292 43.8401 10.7768 93.3422 72.4466 49.7987 49.4495 46.8917 succite 3971.72 304.615 5562.84 859.569 1778.24 248.211 4121.43 1426.52 2239.85 15081.4 2998.37 2217.08 820.505 1223.72 2877.48 4202.48 180.429 5546.67 3049.63 15634.4 3438.02 5535.41 4656.12 2040.36 4478.29 2696.6 1120.4 3098.5 1524.13 445.694 5978.28 5048.98 1077.01 3708.8 1835.26 2974.02 2693.88 5720.1 1767.83 3256.02 2923.68 1696.12 10887.7 1017.58 6670.95 942.66 14980.4 3475.31 39550.7 3835.46 35038.1 2716.95 4270.8 19535.4 26468.2 1850.73 10683.3 8847.56 796.466 905.573 11565.2 4871.24 1398.01 3007.19 3323.35 1231.33 1196.55 194.41 4981.07 1238.4 976.124 987.509 1139.92 7076.16 3453.2 2549.79 1255.63 395.6 29539.4 12511.7 2374.07 3394.78 2552.96 1111.09 12520.6 13602.9 6572.41 16431.6 2202.17 16897.2 5738.34 2008.22 1758.51 1676.98 2930.25 19371.3 2818.19 334.827 4512.09 3121.41 33226.2 23868 890.085 9633.36 1246.65 895.738 7351.18 17412.9 5492.9 3688.79 1029.27 238.57 1173.9 1623.13 2663.66 611.476 904.765 557.589 609.632 3762.61 1351.3 765.755 1847.85 461.796 3219.03 1997.51 592.113 16929.2 450.67 16389.7 31370.9 35178.1 33565 643.947 12752.7 15839.3 653.842 19034 1850.49 18160.8 2212.8 996.397 6062.46 458.774 32209.3 549.406 24949.8 823.08 18918.8 3047.65 172.61 41870.8 4917.11 28493.5 8649.51 1367.44 772.434 773.036 1558.46 7507.75 984.991 1288.44 1518.85 1489.68 793.995 6388.06 8244.96 883.232 2261.18 2943.99 1238.01 1170.97 1950.77 1147.83 1276.76 1560.87 3026.13 2539.29 562.669 23898.8 583.522 1930.41 28755 5150.47 2093.6 8998.6 92.0481 2386.7 808.922 450.903 3505.1 1929.07 2036.08 6479.3 614.511 4130.87 22529.5 2849.56 2212.55 28088.6 1350.65 2073.24 1656.13 582.006 1153.66 1575.61 4887.89 1118.83 1319.52 527.136 372.737 2641.87 809.103 456.633 549.885 1513.02 1718.21 1580.64 397.453 872.404 tartarate 8.16617 19.6743 4.07029 24.172 7.76224 6.35739 166.857 15.4275 27.8963 52.2205 144.844 10.7891 986.043 47.2604 4.43757 13.2248 0 23.5929 75.4116 92.9801 8.4266 113.505 15.872 16.309 8.30445 7.51414 10.1281 0 12.5062 5.76998 0 2985.79 6.56763 108.963 3.22391 10.0107 47.1097 46.8914 0 13.1388 8.84928 9.44574 11.49 14.345 16.3597 5.52829 5.09346 117.564 31.2416 165.057 5.73054 895.277 2.91617 3.86598 113.737 186.462 17352.5 4.50058 14.8911 217.27 446.784 33.3066 6.13641 11.1088 35.623 16.1903 2.80175 228.688 734.887 0 10.1554 17.4554 18.1417 11.8459 5.42145 9.6814 23.4911 2.54268 6.96241 947.353 15.3044 10.949 10.0496 7.44549 7.46417 465.482 28.0242 392.89 39.2614 93.2184 18.4833 22.3407 138.905 23.44 5.54458 26.9489 29.3452 9.98355 52750.3 74.298 2.39721 8.13724 60.5985 117.589 113.955 40.2632 4010.72 39.6671 141.816 20.2431 90.2613 83.9418 24.6309 175.724 57.3049 12.643 171.069 30.2184 437.171 324.072 599.685 341.187 63.0768 9.66739 381.517 192.657 40.112 663.9 325.506 9.27292 420.734 224.745 875.771 30.4207 25.2288 254.192 14.0064 99.9991 4.64426 112.844 189.491 90.4518 156.238 75.6418 112.415 522.552 672.505 88.5106 124.824 1832.63 16.1927 31.4828 71.4446 25.4322 171.308 7.37483 0 40.598 0 16.9607 12.6783 11.2282 3.53361 10.1298 14.617 14.1247 25.0932 0 111.477 89.2806 3.31917 9.54542 14.3632 18.7182 20.4079 33.2977 69.4596 56.972 15.9501 205.426 27.9672 0 39.7296 55.4636 8.50542 32.3002 29.4756 31.0404 54.9608 9.62741 14.9364 18.3444 58.8415 86.2975 65.6546 162.639 27.6283 54.3432 0 34.9266 79.7131 97.4125 8.6211 15.3428 107.375 134.992 18.3812 40.5534 28.9765 0 91.1176 11.0163 4.98676 12.473 102.829 731.722 439.927 519.033 27.4103 25.4886 taurine 20885.2 105.458 4765.4 2368.36 31.8027 11354.2 408.301 6287.32 11026.9 7840.14 8302.74 12048.7 1201.11 80.4196 3733.41 46.924 135.045 6229.68 3116.58 16863.4 13263.5 2063.41 635.293 1090.22 69.3066 1297.91 124.977 125.485 7084.44 112.598 114.143 13505.2 15.1796 859.555 134.301 19405.9 4845.26 290.171 112.831 259.374 10617.1 128.415 5937.69 13287.5 6078.86 25.7937 1169.65 3531.65 4809.17 8048.65 12871.4 260.809 19783.5 8327.47 4873.62 74.2651 11093.3 9182.28 61.1395 46.112 4598.59 1121.27 12203.3 290.511 96.9675 160.504 60.3461 695.548 6816.19 60.8231 11889.3 12358.4 15019.9 9069.56 6999.28 39104 38.9965 33.8806 6310.13 27743.4 80.1545 10763.3 59.0525 545.964 10859.4 1374.48 113.245 14718.8 12422.4 6318.64 4889.99 121.947 521.436 15084.7 14203.3 24572.3 10344.6 785.245 5582.39 10172.8 12874.9 576.865 90.4623 1267.63 56.9521 614.986 759.087 206.879 2317.58 163.35 37.289 2632.91 2294.37 177.616 56.7427 111.211 159.791 461.166 17.8554 452.783 63.0131 72.11 3910.9 2423.04 333.32 48.403 2484.24 6844.31 274.388 6865.23 3522.54 6119.64 11928.3 57.4073 3706.74 1108.42 128.47 2130.76 700.595 6599.34 6836.9 40.3553 420.005 4.37315 8479.25 257.118 1569.33 123.851 1459.95 5482.45 98.9259 6782.21 949.895 1176.03 145.62 127.201 150.461 24.5925 220.389 151.343 259.343 61.6485 83.2673 235.492 79.4178 10346.8 994.663 170.588 193.701 330.929 71.1204 170.672 57.5135 222.685 2653.15 159.192 165.561 7019.44 4348.15 1869.53 156.736 102.321 9702.57 198.655 139.896 7821.65 6097.53 15588.8 109.379 13343.3 4633.87 3171.87 13624.5 1740.74 3448.09 7175.12 7509.26 17564.6 211.911 7911.72 15276.4 331.062 88.7758 415.384 987.717 228.299 129.285 974.4 54.0646 578.264 12345.1 56.7462 10784.8 17.3887 3228.38 899.301 286.125 14931.7 11811.1 6744.97 taurodeoxycholate/taurochenodeoxycholate 142.87 26.8873 105.003 69.274 8.67092 63.6734 6922.54 66.1754 102.486 54.3087 41.816 79.7691 63.6585 51.1173 49.0418 38.2808 0 32.3821 14.2236 347.748 40.1265 44.7621 24.5965 35.5694 12.1487 9.49147 16.1809 7.89419 76.6362 13.6282 14.5791 19.6005 26.6236 6.6123 20.3308 71.0829 63.222 11.553 28.3604 23.296 206.981 46.8161 31.4333 172.364 14.5486 10.0649 50.1596 1130.98 2690.3 126.323 39.7456 48.2577 63.4382 5.29281 22.1547 24.6195 2701.95 12.9666 31.3743 44.3354 22.8365 0 2048.52 8.93042 26.6756 41.4511 15.1843 7.3312 10.754 1.45831 120.841 340.075 112.235 138.057 81.7359 15.6533 47.2695 0 41.4924 21.5167 20.8055 188.633 1.12126 19.5727 7.29355 5444.22 21.8227 626.641 115.483 2949.38 48.3724 26.6515 24.3682 5795.19 294.602 16.63 186.81 29.774 9757.75 122.833 175.938 0 67.8505 61.4605 27.7818 49.285 500.832 12643.4 15.1336 20.0897 247.912 48.0485 39.7077 91.9923 52.7566 27.034 28.2876 16.5569 27.1158 35.4852 88.385 44.9211 138.934 36.5243 26.3462 49.7535 40.8127 97.2594 65.0392 38.9646 2829.16 179.94 151.693 15.7583 593.218 12.0348 76.2067 4706.6 43.2437 229.993 27.0546 35.0117 77.9349 17.9993 0 58.9877 21.913 49.6711 445.646 267.259 7.4282 21.0111 28.2334 103.263 24.1956 12.2581 41.4638 20.1238 24.1956 34.8345 25.3112 100.17 32.821 42.1552 16.5642 270.786 115.517 28.7569 28.24 32.7243 28.9406 19.9766 0 18.1282 141.288 25.011 29.3753 229.107 24.3204 218.024 16.6663 120.301 197.242 36.1779 16.0049 2006.27 74.8822 14.5835 24.0844 17.9003 16.631 32.9112 61.3423 1895.14 11.442 11.5238 512.254 154.112 0 159.9 191.426 144.972 31.6617 17.248 26.1569 8.59072 68.9496 24.4885 37.8896 48.4596 32.1328 38.6072 172.021 17.2819 41.3704 44.5023 15.4171 20.6962 62.2252 52.8249 threonine 5052.04 122.235 5117.71 92.9119 3468.78 894.149 49.7467 1117.05 2681.03 2590.69 3387.81 3424.42 59.4125 245.539 3844.39 2537.72 2024.84 4181.1 1478.51 5011.92 2963.62 2128.2 4902.25 4987.44 4203.04 3370.75 4674.34 5441.9 1766 2583.65 4383.16 8598.1 2811.9 5554.72 2916.25 4628.12 2337.51 2891.1 2547.28 3572.75 3380.73 3188.93 4573.46 5028.98 1620.34 3176.66 3329.48 1062.3 4130.23 2087.32 6364.42 343.034 8779.66 3304.82 2987.32 678.293 4170.37 4438.16 142.805 457.274 12236.4 4555.76 4295.32 8285.24 4006.29 4127.08 2984.19 2874.97 15268.4 5669.42 2877.22 2447.71 3959.46 7048.95 6727.94 7441.78 3807.79 3409.06 4219.12 7332.88 3643.84 4545.06 2692.52 3667.84 5684.83 3268.37 714.407 3821.73 3341.58 6441.06 3964.34 2492.73 4939.21 3214.31 3138.88 10765.1 3943.63 2491.39 12389.7 1226.85 2321.61 728.463 150.953 19.1102 410.983 170.655 68.8651 141.515 31.9289 462.091 27.8445 147.74 126.228 210.094 1335.71 102.387 391.958 1045.32 683.793 213.593 39.485 187.914 60.7152 216.896 131.107 1180.65 995.926 5724.04 53.3499 4015.5 129.885 3035.45 2242.24 2246.85 23.8498 1355.85 436.253 7477.48 362.844 8287.63 2761.2 1740.26 78.5646 497.98 4599.81 778.634 2175.28 514.526 71.3808 126.914 12.4525 1438.83 1914.18 2683.32 1629.89 3169.37 6115.17 2911.07 4782.78 3239.39 4708.46 3071.89 4837.22 6911.49 5097.94 4444.07 4513.6 5125.71 2458.64 5248.93 2596.56 6404.33 2602.38 7654.39 5616.46 3630.28 3590.64 2994.04 1733.04 889.04 3475.45 2406.59 7345.71 3310.19 4997.29 2632.61 2888.28 4051 2457.04 6679.74 3660.01 5847.88 2291 3276.21 3337.82 2625.22 2271.23 8677.82 5292.99 4874.81 2221.6 4350.26 7224.37 1343.92 3126.04 3434.02 6353.84 5488.58 2608.48 4863.9 2721.24 6051.92 2615.03 2663.49 3393.38 1984.68 5924.87 4790.12 3536.11 1849.83 thymine 249.132 34.5946 2389.58 78.6808 3736.01 459.872 189.921 625.624 2869.27 973.146 232.574 1535.33 47.5144 123.545 1763.29 2894.72 2807.03 1552.49 212.737 1305.44 3043.83 709.834 1152.19 1649.72 1970.7 2228.27 1047.29 1667.75 615.841 2131.59 4113.47 550.739 1512.58 2028.57 1824.25 2338.07 1279.81 1493.66 4240.31 2430.82 1144.6 2958.34 162.155 460.447 1104.85 446.546 4687.35 331.694 873.884 71.2041 604.047 214.063 455.389 2768.36 2136.11 218.781 510.921 1173.98 51.5886 102.249 801.45 935.161 2124.91 1399.12 125.069 3446.57 1134.04 2286.41 673.841 2226.76 920.198 392.126 1591 2041.47 1406.51 36.4413 1568.85 760.258 649.247 203.178 2772.61 1064.28 4472.58 875.829 939.894 102.86 197.967 2754.78 489.05 896.931 545.374 2279.89 947.377 2935.84 736.746 534.023 1230.79 1981.34 62.9895 179.891 284.355 1235.31 54.7559 47.6426 70.0244 91.0717 20.7676 610.8 26.6872 49.3577 27.4748 14.0914 37.8798 96.8102 97.9088 78.3451 163.646 201.349 62.7809 398.391 60.0106 145.153 17.9039 99.2135 42.8191 259.249 83.7352 688.7 599.235 822.725 123.33 128.857 333.092 215.747 32.5538 106.042 85.5179 326.042 62.3148 247.811 570.584 913.412 228.678 51.2071 1030.25 133.527 152.054 186.337 13.3071 311.402 13.865 60.9547 251.931 477.61 364.047 471.462 1366.01 1192.67 1827.74 2764.04 2444.65 1980.72 982.805 4936.81 4235.13 807.514 852.868 4721.39 1576.2 1152.56 364.899 1353.42 2029.62 1435.96 1447.23 3624.6 1308.32 1189.68 649.512 366.115 3027.44 180.431 1913.6 1173.62 240.473 300.119 371.696 665.338 295.276 804.084 914.752 1435.58 203.314 707.359 793.381 439.458 354.51 1028.73 2464.61 712.654 389.749 940.585 1215.68 603.997 445.683 617.215 822.109 898.837 2232.96 2290.64 738.865 522.772 768.876 595 450.304 659.639 888.075 613.339 706.34 227.216 tryptophan 2939.98 172.269 2775.83 117.995 1350.27 645.641 156.658 525.49 1717.76 7770.21 1764.74 2000.03 158.351 254.886 1798.13 1400.64 1009.22 2770.63 1212.4 2946.18 3152.66 1120.97 2166.32 2153.18 2369 1464.57 2538.98 2369.66 1068.5 1505.69 2196.67 6301.56 851.147 2480.35 1405.11 2471.92 1268.91 1451.95 1487.39 1780.31 2462.24 1566.39 1936.86 2887.11 1059.16 1971.99 1399.35 902.293 4506.09 1905.93 4166.77 355.56 5577.06 3621.95 2425.31 441.878 2445.95 3918.82 158.915 569.48 7496.55 2951.46 3858.62 3783.02 1676.51 3208.76 1613.86 1315.42 12255.1 3419.44 2069.79 2388.11 2742.4 3737.86 3066.29 5634.81 2485.52 3906.73 1924.82 5173.83 1504.01 3068.2 1248.61 2130.72 4118.18 2432.65 4812.95 1301.31 1832.85 3695.05 2019.77 1387.06 2392.82 3335.52 1718.74 4765.59 2999.45 1376.68 14376.8 1065.87 2245.55 314.543 138.462 66.0912 324.027 256.035 81.2573 977.374 545.452 527.844 57.4607 3614.56 108.847 159.814 833.179 180.227 283.998 770.422 404.571 334.714 58.2405 246.248 128.661 267.84 1099.65 499.274 746.606 5291.92 140.864 3331.43 151.562 1655.45 5694.14 1324.02 89.6532 2377.17 187.388 4752.4 351.623 5055.51 7574.82 819.735 367.334 254.129 2534.69 317.466 956.767 415.407 55.5155 127.685 57.7219 2201.66 1080.6 2774.89 2314.83 2185.04 4704.06 1908.55 2820.76 2133.08 2924.35 2038.27 1873.32 3552.22 2714.94 3731.74 1843.28 2554.58 1320.89 3223.72 1695.13 3170.47 1159.34 4806.52 3748.1 2016.72 2051.9 3360.35 1179.8 729.697 1533.54 971.515 3906.09 1866.47 3348.4 2023.1 1407.27 2881.49 1900.38 4696.81 2247.3 3590.49 1767.23 2371 1551.38 1074.53 1432.54 5411.61 2418.67 4773.9 5904.11 3269.48 4634.69 634.794 2889.82 2875.17 5358.68 2742.64 1499.75 1876.33 1363.16 2805.17 1755.1 821.627 1155.76 838.995 3552.59 3030.57 1561.81 1373.01 tyrosine 7143.14 764.318 6681.02 517.431 3879.2 11748.6 88.3169 2094.59 5114.65 6394.72 8720.71 5086.46 339.943 978.202 4801.92 4364.59 4425.29 6295.27 9410.35 5887.16 8359.6 1575.27 6800.19 5185.95 8063.99 4263.18 6530.65 8618.21 3256.16 6465.28 8100.43 9210.9 4348.56 6084.87 4927.97 7104.35 3631.76 3989.83 5854.44 6454.02 6478.97 5377.99 7059.63 5418.83 1069.63 4592.31 4591.63 2278.95 8150.58 1084.15 13567.8 1296.83 9931.64 9289.42 2640.64 1503.43 4740.1 8836.48 512.873 1787.36 354.892 9769.31 10768.8 10305.8 4001.61 9973.02 5879.21 3570.75 9175 8170.53 5204.64 4123.54 4787.86 11012.3 8373.3 9338.97 5800.38 5246.54 5361.47 11099.3 6134.22 8731.21 6645.49 5121.05 9401.99 2076.12 10051.6 3486.84 7662.53 6634.46 8122.89 5270.45 5614.87 5768.88 4382.09 19857 8245.52 2794.26 343.398 8597.29 3807.23 860.171 513.255 402.512 1051.23 420.181 259.671 1203.08 656.76 2065.66 130.013 554.71 542.922 484.6 2585.19 3359.31 1030.55 2320.49 1309.6 888.968 93.8562 692.187 474.224 641.634 1096.96 1819.22 1718.26 9979.32 1072.6 7224.92 943.199 3908.72 7405.12 3086 466.796 2570.84 456.597 7605.29 1180.58 7628.09 5491.81 2643.59 166.962 695.15 4126.55 932.854 3629.52 1481.12 226.28 704.796 23.9522 7879.18 3697.89 6986.68 6387.17 6046.22 11476.8 4586.93 8892.05 6396.1 7713.87 7266.28 7024.17 10218.9 9182.8 9664.46 5553.46 8019.85 3753.52 8621.61 5052.77 9966.99 4167.61 11935.5 8937.97 6565.8 6257.42 6790.39 3723.18 1608.54 4165 3676.96 12045.5 5223.09 7160.69 4429.72 4079.49 28360.9 5159.92 10750.8 4332.2 8086.08 3350.25 3343.99 3948.32 2531.03 2906.82 10978.7 7631.65 7004.19 7455.89 7453.36 11872.6 1787.03 13430.4 6688.3 12210.8 6979.56 5216.07 5324.25 3407.14 7596.19 5438.75 3797.56 3310.62 2879.46 9225.53 10678.9 5422.44 3993.68 uracil 1143.26 65.0007 5492.72 167.95 7881.59 655.398 148.735 4016.22 7455.36 3543.5 3169.11 4959.81 635.196 746.786 2900.83 4899.07 7962.2 4946.62 2233.76 6936.22 7426.95 2738.2 5329.09 9142.31 7730.33 9616.45 4192.55 6145.34 4473.22 1882.39 6889.63 2266.75 3569.47 5426.5 2335.69 5687.56 3964.07 6826.36 9221.53 6370.23 2493.71 9214.37 2402.23 2481.8 3613.92 1380.64 14667.7 740.969 3371.91 1780.86 4451.65 1233.03 2665 7621.36 1631.66 1385.36 22.9687 4207.16 206.208 961.965 954.133 6069.32 9471.42 6471.91 2428.82 7171.86 2892.6 9339.21 1875.67 4018.97 2914.57 2658.56 3122.06 11520.9 8870.09 3123.54 6028.34 2811.08 2202.31 2469.8 8419.39 2489.92 7415.88 2583.87 5370.21 318.891 828.185 4159.03 3455.08 1555.16 3817.55 8109.91 6251.72 8841.57 2636.3 3708.24 4956.3 6690.27 523.932 484.402 1396.55 4175.85 207.261 33.4154 331.119 414.466 0 1304.38 140.151 997.782 48.4828 80.5567 752.029 592.906 1074.44 1083.33 847.623 1006.47 234.106 3557.4 1009.81 592.875 66.1236 495.735 371.195 1114.05 808.939 2529.44 548.965 3931.13 49.0632 775.858 1475.19 2663.35 0 915.308 677.135 1248.83 1121.73 2335.38 3679.9 2319.98 583.711 378.993 2993.85 611.893 374.175 1262.75 13.2516 668.203 88.907 895.194 1185.57 1564.19 86.3907 5696.61 6239.59 1782.89 5552.46 11678.6 6767.56 5403.99 5957.08 17456.5 4559.7 3334.62 7197.89 7006.57 4547.93 9168.33 1391.97 12148.5 8387.19 7986.08 10415.1 8609.18 5684.54 3182.2 5942.31 2070.98 6875.65 2066.09 4897.71 2818.46 2554.75 755.281 3095.85 6038.03 2236.87 1632.93 2534.53 4106.42 1918.92 571.633 5312.53 1859.65 942.998 5619.07 3561.18 5634.71 2178.09 7537 6918.3 4469.57 2336.92 5641.21 2601.88 6738.93 7232.83 5793.15 3269.23 7346.62 717.205 2622.76 2291.12 7059.78 2972.49 6973.97 4201.74 2831.2 urate 983.554 479.314 3666.58 640.691 458.678 74.7262 447.372 2648.04 2479.52 338.52 408.145 1149.04 266.491 1096.66 3096.43 2521.13 5859.94 2065.02 223.156 2519.37 2381.98 398.118 1504.4 731.286 5169.83 944.392 1289.83 3796.36 1894.99 3133.41 4220.82 977.749 1489.39 1366.89 4995.15 4379.94 453.469 149.814 3635.39 1635.98 1370.54 839.503 144.969 765.477 1339.85 4305.58 3246.3 473.849 217.744 151.463 148.98 1727.47 1162.5 443.319 3322.63 2000.24 8003.6 457.546 622.471 1370.51 16830 29251.9 1848.83 3957.4 2666.56 4011.41 1435.3 1699.76 34473 5230.62 778.992 787.064 1672.03 1305.49 1571.81 227.772 421.391 2004.92 421.351 4908.34 3192.04 4914.59 3441.71 2165.48 68.0148 10366.8 1933.46 228.658 472.3 7310.3 557.206 1623.44 1091.23 1581.07 687.261 589.514 9686.47 805.822 39312.4 708.669 246.241 551.343 1062.81 140.748 1113.89 876.241 648.878 3075.9 20.2472 455.139 347.384 72.2686 536.88 883.586 1834.51 394.252 1447.21 1932.81 1860.19 589.526 412.684 2041.76 531.569 816.421 86.1389 2887.07 1190.15 241.739 51.1347 766.097 136.129 699.039 7439.47 8464.23 15.4059 1513.95 612.051 15209.5 830.794 4271.12 450.435 5390.61 203.014 1053.48 1191.57 1383.1 909.818 1459.87 13.1911 50.5201 61.3293 118.823 432.492 814.871 1845.19 210.602 652.114 251.129 1596.4 1414.62 348.163 589.278 948.567 826.084 954.27 4237.38 299.845 759.042 772.746 1394.4 157.592 954.424 424.494 888.131 610.312 486.212 360.152 175.286 88.1696 41.6046 466.063 184.623 718.733 419.917 148.992 772.817 98.3387 2888.12 665.387 301.894 435.681 294.356 112.44 21159 468.845 106 463.423 502.771 694.739 36.9777 224.751 1365.03 1467.32 363.476 55.1901 273.771 813.53 76.6186 761.277 2849.17 100.361 447.191 1203.98 124.311 88.2542 130.799 1368.87 129.487 195.544 198.629 uridine 43.4791 779.622 99.0469 271.17 611.721 0 135.413 732.926 534.184 1569 138.306 418.379 308.309 1470.24 464.672 409.121 89.4734 680.11 48.4732 1223.84 448.412 0 538.923 804.273 2426.21 821.444 226.726 1720.77 353.532 164.686 784.358 193.935 181.405 378.537 565.872 449.901 240.765 1896.39 84.3872 506.004 1247.69 416.241 382.829 166.346 710.928 82.3456 228.89 0 1970 110.844 414.522 424.622 278.833 353.721 287.169 1588.05 1171.2 864.584 188.609 388.708 0 2192.94 772.496 973.283 846.047 285.534 72.3407 522.689 23.9744 277.483 517.242 2541.98 277.324 2574.85 151.272 1716.45 958.849 42.6035 253.399 127.591 231.503 61.125 561.593 210.669 1441.29 94.7447 137.184 314.095 1219.57 2272.42 300.604 199.829 2428.03 113.543 1274.9 1779.02 2936.97 110.199 150.312 308.79 120.936 91.8392 713.333 685.683 171.136 1319.49 234.719 125.959 52.7243 1122.22 694.294 62.6045 1781.77 254.19 830.913 433.428 407.277 1485.43 607.242 817.041 280.449 413.182 630.858 1726.76 508.828 889.92 927.165 1054.28 99.2557 602.08 207.495 422.681 2508.07 2694.15 170.898 870.826 1350.83 763.534 401.753 1162.43 102.998 181.979 267.807 140.133 193.089 633.52 645.537 675.91 73.386 694.408 390.273 395.023 390.246 677.827 1046.68 192.244 307.907 233.791 535.159 841.481 325.634 139.876 348.529 1514.4 551.132 1796.71 1077.13 393.667 173.613 3459.88 284.184 3435.11 606.441 2607.68 1901.27 1672.78 353.091 758.206 2503.05 752.928 174.899 300.086 1408.67 380.21 596.197 940.972 38.206 3559.82 927.474 199.375 434.308 803.245 1178.55 685.22 1255.88 351.226 824.193 699.401 14.9671 4263.27 260.794 1707.97 2235.69 392.559 378.58 3166.47 3864.07 1377.89 2260.81 95.8586 1723.95 2766.31 1264.63 214.307 44.0957 1089.35 453.455 979.284 493.04 2558.83 valine 29184.9 894.347 30172 1047.39 15037.5 62285.6 482.521 5880.17 18435.7 37952.8 32306.4 22303.4 447.625 1474.28 17276.4 16159.8 19206.6 22976.5 24168.8 26579.1 35447.5 34451.9 21922.1 21634.2 29806.5 14780.2 23529.6 32037.8 11395.5 19444.3 32238.4 46340 17549.2 26938 16549.8 26911.7 10585.2 13942.7 24444.5 20403.3 22142.1 19311.9 31235.5 22370.6 9532.26 18840.9 20445 7798.12 34447.6 10507.4 41624.8 3048.45 47512.1 35527.2 16081.7 3848.34 16701.4 27813.7 1503.18 3177.78 38713.8 44274.7 35503.4 37860.3 15022 46004.2 26738.5 17395.8 58239 34858.3 18953.1 10371.8 21952.5 38087.5 32305.3 38831.2 22011.3 34856.1 60435.4 43917.7 27768.8 34338.6 26977.7 17767.8 35358.7 16459.9 22406.8 14959.5 18793 25993.2 21139.1 24230.9 19897.3 28820 15051.2 64054.2 33112.5 15196.7 28055.9 5892.2 10238.4 7567.31 908.075 1172.16 3158.94 1242 756.012 4062.71 724.037 2814.81 264.523 16445.4 709.916 1390.89 6750.28 906.007 2586.05 7474.6 3862.14 3732.1 176.218 1699.27 609.082 1495.09 1276.36 5427.84 5441.79 29660.4 8347.03 30719.8 3537.94 14550.5 20492.9 10336.4 6121.97 7238.13 1844.48 27707.4 2528.93 45286.8 29978.6 11641.4 3578.1 2460.98 22155.5 3559.44 8729.87 3799.86 2943.86 533.884 75.5781 29488.7 6848.72 18719.1 10990.2 25505.8 47615.2 21145 39393.5 30740.5 38491.2 32747.1 33685.2 44233 42244.7 37415.7 25877.1 41184.5 18756.9 39100.7 21512.9 41913.8 20566.6 52471.5 37406.5 26733.4 29156.5 26315.8 13903.8 14112.6 22860.5 18241.6 49151.9 21985.9 26551 20616.6 19530.6 26075.4 18182.8 42248.7 31166.1 34381.9 16625.9 18361.1 19027.1 11696.2 32194.4 50512.8 35571.7 27796 73419.7 33423 44055.6 9350.75 50622.9 23978.3 56115.8 35117.5 20014.2 24766.4 19992.8 40106.9 23097 22750.3 45817.6 11624.7 34269.1 41904.4 26241.4 15240.7 xanthine 10964.2 1056.03 12451.7 404.082 14820.1 1825.25 678.229 4830.47 12405.8 10970.4 3719.1 11838.9 806.404 2239.23 13373.7 11639.5 16147.6 10229.4 2852.71 13426.8 12729.6 6950.34 15707.4 13925.1 13477.6 17286.1 11390.1 10754.5 10435.5 13209.6 15411 12099.9 9110.86 16045.3 12365.5 13794.4 9466.66 10251.3 20301.5 15131 9745.96 15373.9 7465.61 10908.9 6624.54 6298.09 20120.6 2943.44 4077.12 6305.87 10455.2 3082.44 12511 10995.7 9462.84 1453.6 660.247 10989.5 444.458 2051.63 5680.6 10665.2 17874.4 13809.6 4004.9 9755.83 7585.92 9827.18 7508.25 11373.8 12810.3 15252.2 9613.13 17027.2 11814.6 12435.8 15764.8 9086.02 6740.13 13690.3 12565.3 9719.49 15849.7 6281.51 12276.2 0 1432.07 7775.11 7443.41 7747.42 5751.52 15266.6 13904.2 13528.5 7899.3 11620.4 12435 8306.59 883.016 388.022 10134.8 8406.69 2291.19 231.766 777.399 1408.52 138.584 3763.44 172.735 1815.49 1309.51 46.1998 1321.21 2093.28 2534.4 2597.02 1592.3 1695.87 1321.32 15574.1 1024.49 3287.85 895.406 1746.68 2300.59 2446.73 1773.47 7091.95 304.858 9298.48 177.534 4923.45 9991.34 2037.17 87.1721 946.667 1511.56 2648.73 2333.17 6095.8 8932.64 1305.91 2763.66 247.867 12662.8 1981.61 485.282 1507.62 29.694 245.817 296.094 510.385 2008.58 1770.39 1691.58 10108.6 16342.7 12428.1 13306.3 12291 14158 13309.4 11190 19362.5 16559.5 8346.14 16230.9 19514.5 13309.3 21782.7 8127.26 19776.3 10663.6 17672.6 20438.9 15874.1 17389 13383.4 11014.2 5711.83 13080.9 4874.09 17645.9 16269.1 9092.89 2635.88 10670.6 10936.1 9913.58 10920.7 13612.8 15660.3 7382.44 3938.95 12649.6 8182.45 5043.58 18804.7 12982.6 17007.7 8845.72 17132.4 17412.4 10517.7 8721.26 13735.8 9314.4 16976.5 14100.5 12475.9 10358.1 16197.7 7052.39 9630.22 2425.97 12105.4 11389.5 18839.4 12298 8949.59 xylose 85.3097 0.870127 105.129 0 116.503 0 0 182.364 35.3891 104.348 5.40224 14.59 0 6.88211 154.726 107.766 194.592 70.1681 0 64.8925 134.447 4.75274 198.425 59.807 122.214 59.6933 92.1152 175.269 100.57 34.4565 192.104 73.0319 104.081 134.642 9.88187 199.114 87.0379 166.861 184.838 209.723 147.051 228.962 91.5149 123.057 244.66 15.2827 352.201 4.55579 102.321 34.1389 115.979 40.4009 110.55 12.1867 47.5691 63.3852 3.34528 90.7214 17.7531 21.5485 35.6377 340.678 141.63 339.99 26.9439 231.704 99.4936 114.476 42.5672 92.8701 186.071 44.8221 52.6485 334.275 227.972 17.9975 249.426 51.4666 75.354 45.5701 271.232 28.6141 255.951 26.4321 138.655 10.7922 44.3549 67.752 165.576 62.1136 62.8364 323.363 239.739 174.63 147.334 163.758 142.427 154.185 0 18.2351 23.1368 145.247 0 0 19.7872 22.9542 3.59907 28.2493 0 37.2981 12.0163 8.0756 61.8206 77.5968 96.9899 56.3219 43.0363 6.71303 48.5097 112.699 0 91.2588 37.911 31.0801 9.05651 82.6102 44.4264 28.1771 15.0326 97.0547 0 59.5849 0 176.426 0 0 0 50.8222 13.4588 77.0863 0 32.099 6.4319 0 106.779 51.3311 40.4676 26.3414 0 0.912737 17.9502 42.4271 70.4502 120.307 55.1693 332.699 102.487 143.976 235.946 555.266 313.22 283.005 245.527 660.252 192.946 103.113 248.079 351.614 168.562 357.073 58.818 528.667 319.709 279.214 683.697 453.088 220.763 113.754 243.293 10.8056 172.024 86.0742 232.728 300.854 114.966 50.9138 304.151 250.214 139.81 87.5268 169.668 172.431 147.886 29.1002 256.928 136.483 40.9903 192.047 122.841 192.101 42.4131 416.445 408.396 179.265 119.679 410.864 136.153 322.693 593.53 154.164 86.5334 389.715 67.1728 115.427 105.911 350.944 133.586 443.126 122.966 55.9739 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name featureID Method rtimes quantified m/z HMDB Adduct Compound featureID 1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid HILIC-neg_Cluster_0622 HILIC-neg 3.81 229.098 HMDB37942 [M-H]- 229.098_3.81 HILIC-neg_Cluster_0622 1-3-7-trimethylurate HILIC-neg_Cluster_0480 HILIC-neg 3.83 209.0679 HMDB02123 [M-H]- 209.0679_3.83 HILIC-neg_Cluster_0480 2-Aminobutyric Acid HILIC-neg_Cluster_0032 HILIC-neg 3.04 102.056 HMDB00452 [M-H]- 102.056_3.04 HILIC-neg_Cluster_0032 2-hydroxy-3-methylpentanoic acid / leucinic acid HILIC-neg_Cluster_0113 HILIC-neg 3.66 131.0712 HMDB00317 / HMDB00729 [M-H]- 131.0712_3.66 HILIC-neg_Cluster_0113 2-hydroxyglutarate HILIC-neg_Cluster_0169 HILIC-neg 7.21 147.0297 HMDB00694 [M-H]- 147.0297_7.21 HILIC-neg_Cluster_0169 2-Methylglutaric acid HILIC-neg_Cluster_0161 HILIC-neg 7.17 145.0503 HMDB00422 [M-H]- 145.0503_7.17 HILIC-neg_Cluster_0161 3-methyladipate-pimelate HILIC-neg_Cluster_0220 HILIC-neg 7.31 159.066 HMDB00555 [M-H]- 159.066_7.31 HILIC-neg_Cluster_0220 4-hydroxybenzaldehyde HILIC-neg_Cluster_0079 HILIC-neg 2.53 121.0295 HMDB11718 [M-H]- 121.0295_2.53 HILIC-neg_Cluster_0079 4-methylcatechol HILIC-neg_Cluster_0084 HILIC-neg 1.37 123.045 HMDB00873 [M-H]- 123.045_1.37 HILIC-neg_Cluster_0084 4-nitrophenol HILIC-neg_Cluster_0133 HILIC-neg 4.08 138.0195 HMDB01232 [M-H]- 138.0195_4.08 HILIC-neg_Cluster_0133 4-pyridoxate HILIC-neg_Cluster_0335 HILIC-neg 3.84 182.0459 HMDB00017 [M-H]- 182.0459_3.84 HILIC-neg_Cluster_0335 acesulfame HILIC-neg_Cluster_0232 HILIC-neg 3.48 161.9863 HMDB33585 [M-H]- 161.9863_3.48 HILIC-neg_Cluster_0232 acetylalanine HILIC-neg_Cluster_0103 HILIC-neg 3.92 130.0508 HMDB00766 [M-H]- 130.0508_3.92 HILIC-neg_Cluster_0103 adenine HILIC-neg_Cluster_0120 HILIC-neg 2.27 134.0472 HMDB00034 [M-H]- 134.0472_2.27 HILIC-neg_Cluster_0120 alanine HILIC-neg_Cluster_0015 HILIC-neg 3.3 88.0403 HMDB00161 [M-H]- 88.0403_3.3 HILIC-neg_Cluster_0015 alpha-hydroxybutyrate HILIC-neg_Cluster_0034 HILIC-neg 3.87 103.0399 HMDB00008 [M-H]- 103.0399_3.87 HILIC-neg_Cluster_0034 alpha-ketoglutarate HILIC-neg_Cluster_0159 HILIC-neg 7.76 145.0141 HMDB00208 [M-H]- 145.0141_7.76 HILIC-neg_Cluster_0159 alpha-ketoisovalerate HILIC-neg_Cluster_0062 HILIC-neg 3.52 115.0399 HMDB00019 [M-H]- 115.0399_3.52 HILIC-neg_Cluster_0062 arginine HILIC-neg_Cluster_0290 HILIC-neg 4.26 173.1041 HMDB00517 [M-H]- 173.1041_4.26 HILIC-neg_Cluster_0290 ascorbate HILIC-neg_Cluster_0299 HILIC-neg 9.5 175.0245 HMDB00044 [M-H]- 175.0245_9.5 HILIC-neg_Cluster_0299 asparagine HILIC-neg_Cluster_0112 HILIC-neg 3.96 131.0461 HMDB00168 [M-H]- 131.0461_3.96 HILIC-neg_Cluster_0112 aspartate HILIC-neg_Cluster_0117 HILIC-neg 5.35 132.0302 HMDB00191 [M-H]- 132.0302_5.35 HILIC-neg_Cluster_0117 azelaic acid HILIC-neg_Cluster_0365 HILIC-neg 7.13 187.0972 HMDB00784 [M-H]- 187.0972_7.13 HILIC-neg_Cluster_0365 butyrate / isobutytare HILIC-neg_Cluster_0013 HILIC-neg 3.91 87.0451 HMDB00039* [M-H]- 87.0451_3.91 HILIC-neg_Cluster_0013 caproic acid HILIC-neg_Cluster_0064 HILIC-neg 3.73 115.0765 HMDB00535 [M-H]- 115.0765_3.73 HILIC-neg_Cluster_0064 caprylic acid HILIC-neg_Cluster_0156 HILIC-neg 3.6 143.1074 HMDB00482 [M-H]- 143.1074_3.6 HILIC-neg_Cluster_0156 chenodeoxycholate/deoxycholate HILIC-neg_Cluster_1360 HILIC-neg 4.05 391.2852 HMDB00626* [M-H]- 391.2852_4.05 HILIC-neg_Cluster_1360 cholate HILIC-neg_Cluster_1403 HILIC-neg 4.21 407.2798 HMDB00619 [M-H]- 407.2798_4.21 HILIC-neg_Cluster_1403 citrate HILIC-neg_Cluster_0392 HILIC-neg 9.42 191.0195 HMDB00094 [M-H]- 191.0195_9.42 HILIC-neg_Cluster_0392 citrulline HILIC-neg_Cluster_0296 HILIC-neg 3.64 174.0881 HMDB00904 [M-H]- 174.0881_3.64 HILIC-neg_Cluster_0296 cystine HILIC-neg_Cluster_0677 HILIC-neg 6.29 239.0164 HMDB00192 [M-H]- 239.0164_6.29 HILIC-neg_Cluster_0677 deoxyinosine HILIC-neg_Cluster_0740 HILIC-neg 2.79 251.078 HMDB29956 [M-H]- 251.078_2.79 HILIC-neg_Cluster_0740 dihydroxybenzoic Acid HILIC-neg_Cluster_0199 HILIC-neg 4.82 153.019 HMDB00397 [M-H]- 153.019_4.82 HILIC-neg_Cluster_0199 docosapentaenoate HILIC-neg_Cluster_1126 HILIC-neg 3.19 329.2483 HMDB01976 [M-H]- 329.2483_3.19 HILIC-neg_Cluster_1126 eicosapentaenoic acid HILIC-neg_Cluster_1002 HILIC-neg 3.24 301.2169 HMDB01999 [M-H]- 301.2169_3.24 HILIC-neg_Cluster_1002 erythronic acid HILIC-neg_Cluster_0122 HILIC-neg 4.43 135.0298 HMDB00613 [M-H]- 135.0298_4.43 HILIC-neg_Cluster_0122 ethyl glucuronide HILIC-neg_Cluster_0562 HILIC-neg 4.03 221.0663 HMDB10325 [M-H]- 221.0663_4.03 HILIC-neg_Cluster_0562 fructose/glucose/galactose HILIC-neg_Cluster_0321 HILIC-neg 2.16 179.0559 HMDB00122* [M-H]- 179.0559_2.16 HILIC-neg_Cluster_0321 fucose HILIC-neg_Cluster_0237 HILIC-neg 1.59 163.061 HMDB00174 [M-H]- 163.061_1.59 HILIC-neg_Cluster_0237 fumarate/maleate HILIC-neg_Cluster_0061 HILIC-neg 7.33 115.0035 HMDB00134* [M-H]- 115.0035_7.33 HILIC-neg_Cluster_0061 glucurote HILIC-neg_Cluster_0401 HILIC-neg 5.45 193.0351 HMDB00127 [M-H]- 193.0351_5.45 HILIC-neg_Cluster_0401 glutamate HILIC-neg_Cluster_0166 HILIC-neg 5.32 146.0457 HMDB03339 [M-H]- 146.0457_5.32 HILIC-neg_Cluster_0166 glutamine HILIC-neg_Cluster_0162 HILIC-neg 3.7 145.0618 HMDB00641 [M-H]- 145.0618_3.7 HILIC-neg_Cluster_0162 glycerate HILIC-neg_Cluster_0036 HILIC-neg 4.39 105.0192 HMDB00139 [M-H]- 105.0192_4.39 HILIC-neg_Cluster_0036 glycocholate HILIC-neg_Cluster_1571 HILIC-neg 4.04 464.3012 HMDB00138 [M-H]- 464.3012_4.04 HILIC-neg_Cluster_1571 guanine HILIC-neg_Cluster_0182 HILIC-neg 2.65 150.0418 HMDB00132 [M-H]- 150.0418_2.65 HILIC-neg_Cluster_0182 guanosine HILIC-neg_Cluster_0909 HILIC-neg 3.06 282.0841 HMDB00133 [M-H]- 282.0841_3.06 HILIC-neg_Cluster_0909 heptadecanoate HILIC-neg_Cluster_0841 HILIC-neg 3.28 269.2485 HMDB02259 [M-H]- 269.2485_3.28 HILIC-neg_Cluster_0841 histidine HILIC-neg_Cluster_0201 HILIC-neg 4.04 154.0618 HMDB00177 [M-H]- 154.0618_4.04 HILIC-neg_Cluster_0201 homovanillate HILIC-neg_Cluster_0328 HILIC-neg 4.57 181.0505 HMDB00118 [M-H]- 181.0505_4.57 HILIC-neg_Cluster_0328 hydrocinnamic acid HILIC-neg_Cluster_0181 HILIC-neg 3.88 149.0607 HMDB00764 [M-H]- 149.0607_3.88 HILIC-neg_Cluster_0181 hydroxyisovaleric acid HILIC-neg_Cluster_0070 HILIC-neg 3.71 117.0556 HMDB00754 [M-H]- 117.0556_3.71 HILIC-neg_Cluster_0070 hypoxanthine HILIC-neg_Cluster_0123 HILIC-neg 3.25 135.0311 HMDB00157 [M-H]- 135.0311_3.25 HILIC-neg_Cluster_0123 imidazolelactate HILIC-neg_Cluster_0204 HILIC-neg 4.57 155.0459 HMDB02320 [M-H]- 155.0459_4.57 HILIC-neg_Cluster_0204 inosine HILIC-neg_Cluster_0824 HILIC-neg 3.4 267.0726 HMDB00195 [M-H]- 267.0726_3.4 HILIC-neg_Cluster_0824 lactate HILIC-neg_Cluster_0020 HILIC-neg 4.03 89.0243 HMDB00190 [M-H]- 89.0243_4.03 HILIC-neg_Cluster_0020 lactose HILIC-neg_Cluster_1170 HILIC-neg 2.61 341.1086 HMDB00186 [M-H]- 341.1086_2.61 HILIC-neg_Cluster_1170 leucine HILIC-neg_Cluster_0105 HILIC-neg 2.62 130.0871 HMDB00687 [M-H]- 130.0871_2.62 HILIC-neg_Cluster_0105 levoglucosan HILIC-neg_Cluster_0230 HILIC-neg 7.13 161.0454 HMDB00640 [M-H]- 161.0454_7.13 HILIC-neg_Cluster_0230 linoleoyl ethanolamide HILIC-neg_Cluster_1088 HILIC-neg 1.07 322.2749 HMDB12252 [M-H]- 322.2749_1.07 HILIC-neg_Cluster_1088 lithocholate HILIC-neg_Cluster_1303 HILIC-neg 3.95 375.2902 HMDB00761 [M-H]- 375.2902_3.95 HILIC-neg_Cluster_1303 L-phenyllactic Acid HILIC-neg_Cluster_0247 HILIC-neg 3.82 165.0554 HMDB00748 [M-H]- 165.0554_3.82 HILIC-neg_Cluster_0247 malate HILIC-neg_Cluster_0118 HILIC-neg 7.32 133.0141 HMDB00156 [M-H]- 133.0141_7.32 HILIC-neg_Cluster_0118 malonate HILIC-neg_Cluster_0033 HILIC-neg 7.48 103.0036 HMDB00691 [M-H]- 103.0036_7.48 HILIC-neg_Cluster_0033 methionine HILIC-neg_Cluster_0173 HILIC-neg 3.16 148.0437 HMDB00696 [M-H]- 148.0437_3.16 HILIC-neg_Cluster_0173 Methylbutyric aid / Valeric / Isovaleric HILIC-neg_Cluster_0030 HILIC-neg 3.8 101.0607 HMDB02176* [M-H]- 101.0607_3.8 HILIC-neg_Cluster_0030 N-acetylglutamate HILIC-neg_Cluster_0372 HILIC-neg 7.02 188.0563 HMDB01138 [M-H]- 188.0563_7.02 HILIC-neg_Cluster_0372 nicotinate HILIC-neg_Cluster_0082 HILIC-neg 4.2 122.0247 HMDB01488 [M-H]- 122.0247_4.2 HILIC-neg_Cluster_0082 orotate HILIC-neg_Cluster_0203 HILIC-neg 4.71 155.0096 HMDB00226 [M-H]- 155.0096_4.71 HILIC-neg_Cluster_0203 oxalate HILIC-neg_Cluster_0016 HILIC-neg 7.77 88.988 HMDB02329 [M-H]- 88.988_7.77 HILIC-neg_Cluster_0016 pantothete HILIC-neg_Cluster_0552 HILIC-neg 4.07 218.103 HMDB00210 [M-H]- 218.103_4.07 HILIC-neg_Cluster_0552 pentadecanoate HILIC-neg_Cluster_0697 HILIC-neg 3.34 241.2171 HMDB00826 [M-H]- 241.2171_3.34 HILIC-neg_Cluster_0697 phenylacetate HILIC-neg_Cluster_0125 HILIC-neg 3.97 135.0451 HMDB00209 [M-H]- 135.0451_3.97 HILIC-neg_Cluster_0125 phenylalanine HILIC-neg_Cluster_0242 HILIC-neg 3.24 164.0715 HMDB00779 [M-H]- 164.0715_3.24 HILIC-neg_Cluster_0242 proline HILIC-neg_Cluster_0059 HILIC-neg 3.06 114.056 HMDB00162 [M-H]- 114.056_3.06 HILIC-neg_Cluster_0059 propionate HILIC-neg_Cluster_0003 HILIC-neg 4.05 73.0293 HMDB00237 [M-H]- 73.0293_4.05 HILIC-neg_Cluster_0003 pseudouridine HILIC-neg_Cluster_0707 HILIC-neg 2.34 243.0619 HMDB00767 [M-H]- 243.0619_2.34 HILIC-neg_Cluster_0707 pyrocatechol HILIC-neg_Cluster_0040 HILIC-neg 1.46 109.0294 HMDB00957 [M-H]- 109.0294_1.46 HILIC-neg_Cluster_0040 quinic acid HILIC-neg_Cluster_0395 HILIC-neg 4.43 191.0561 HMDB03072 [M-H]- 191.0561_4.43 HILIC-neg_Cluster_0395 ribitol HILIC-neg_Cluster_0192 HILIC-neg 1.76 151.0609 HMDB00508 [M-H]- 151.0609_1.76 HILIC-neg_Cluster_0192 riboflavin HILIC-neg_Cluster_1300 HILIC-neg 1.61 375.13 HMDB00244 [M-H]- 375.13_1.61 HILIC-neg_Cluster_1300 saccharin HILIC-neg_Cluster_0332 HILIC-neg 3.81 181.9916 HMDB29723 [M-H]- 181.9916_3.81 HILIC-neg_Cluster_0332 salicylate HILIC-neg_Cluster_0129 HILIC-neg 3.96 137.0242 HMDB01895 [M-H]- 137.0242_3.96 HILIC-neg_Cluster_0129 sebacate HILIC-neg_Cluster_0441 HILIC-neg 7.09 201.1131 HMDB00792 [M-H]- 201.1131_7.09 HILIC-neg_Cluster_0441 serine HILIC-neg_Cluster_0035 HILIC-neg 4.04 104.0353 HMDB00187 [M-H]- 104.0353_4.04 HILIC-neg_Cluster_0035 shikimate HILIC-neg_Cluster_0283 HILIC-neg 4.74 173.0449 HMDB03070 [M-H]- 173.0449_4.74 HILIC-neg_Cluster_0283 sorbitol HILIC-neg_Cluster_0331 HILIC-neg 2.01 181.0716 HMDB00247 [M-H]- 181.0716_2.01 HILIC-neg_Cluster_0331 suberate HILIC-neg_Cluster_0288 HILIC-neg 7.14 173.0816 HMDB00893 [M-H]- 173.0816_7.14 HILIC-neg_Cluster_0288 succite HILIC-neg_Cluster_0069 HILIC-neg 7.27 117.0192 HMDB00254 [M-H]- 117.0192_7.27 HILIC-neg_Cluster_0069 tartarate HILIC-neg_Cluster_0174 HILIC-neg 7.41 149.0087 HMDB00956 [M-H]- 149.0087_7.41 HILIC-neg_Cluster_0174 taurine HILIC-neg_Cluster_0085 HILIC-neg 3.72 124.0072 HMDB00251 [M-H]- 124.0072_3.72 HILIC-neg_Cluster_0085 taurodeoxycholate/taurochenodeoxycholate HILIC-neg_Cluster_1675 HILIC-neg 3.56 498.2895 HMDB00896* [M-H]- 498.2895_3.56 HILIC-neg_Cluster_1675 threonine HILIC-neg_Cluster_0073 HILIC-neg 3.67 118.0508 HMDB00167 [M-H]- 118.0508_3.67 HILIC-neg_Cluster_0073 thymine HILIC-neg_Cluster_0087 HILIC-neg 1.35 125.0355 HMDB00262 [M-H]- 125.0355_1.35 HILIC-neg_Cluster_0087 tryptophan HILIC-neg_Cluster_0452 HILIC-neg 3.46 203.0825 HMDB00929 [M-H]- 203.0825_3.46 HILIC-neg_Cluster_0452 tyrosine HILIC-neg_Cluster_0324 HILIC-neg 3.77 180.0665 HMDB00158 [M-H]- 180.0665_3.77 HILIC-neg_Cluster_0324 uracil HILIC-neg_Cluster_0049 HILIC-neg 1.55 111.0199 HMDB00300 [M-H]- 111.0199_1.55 HILIC-neg_Cluster_0049 urate HILIC-neg_Cluster_0254 HILIC-neg 5.35 167.0207 HMDB00289 [M-H]- 167.0207_5.35 HILIC-neg_Cluster_0254 uridine HILIC-neg_Cluster_0706 HILIC-neg 1.8 243.0619 HMDB00296 [M-H]- 243.0619_1.8 HILIC-neg_Cluster_0706 valine HILIC-neg_Cluster_0066 HILIC-neg 2.88 116.0716 HMDB00883 [M-H]- 116.0716_2.88 HILIC-neg_Cluster_0066 xanthine HILIC-neg_Cluster_0187 HILIC-neg 5.12 151.0258 HMDB00292 [M-H]- 151.0258_5.12 HILIC-neg_Cluster_0187 xylose HILIC-neg_Cluster_0176 HILIC-neg 1.63 149.0453 HMDB00098 [M-H]- 149.0453_1.63 HILIC-neg_Cluster_0176 METABOLITES_END #END