#METABOLOMICS WORKBENCH ngrayson_20240112_105546 DATATRACK_ID:4568 STUDY_ID:ST003178 ANALYSIS_ID:AN005217 PROJECT_ID:PR001977 VERSION 1 CREATED_ON April 23, 2024, 11:25 am #PROJECT PR:PROJECT_TITLE Deep phenotyping of Post-infectious Myalgic Encephalomyelitis/Chronic Fatigue PR:PROJECT_TITLE Syndrome PR:PROJECT_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling PR:PROJECT_SUMMARY disorder that may occur following an infection, yet the clinical phenotype is PR:PROJECT_SUMMARY poorly defined, the pathophysiology is unknown, and no disease-modifying PR:PROJECT_SUMMARY treatments are available. We used rigorous criteria to recruit a cohort of PR:PROJECT_SUMMARY post-infectious ME/CFS (PI-ME/CFS) volunteers (n=17) with matched healthy PR:PROJECT_SUMMARY controls (n=21) to conduct deep clinical and biological phenotyping using an PR:PROJECT_SUMMARY extensive battery of tests. Among the many physical and cognitive complaints, PR:PROJECT_SUMMARY one defining feature of PI-ME/CFS was an alteration of effort preference, rather PR:PROJECT_SUMMARY than physical or central fatigue, due to dysfunction of integrative brain PR:PROJECT_SUMMARY regions potentially associated with central catechol pathway dysregulation, with PR:PROJECT_SUMMARY consequences on autonomic functioning and physical deconditioning. Immune PR:PROJECT_SUMMARY profiling suggested chronic antigenic stimulation with increase in naïve and PR:PROJECT_SUMMARY decrease in switched memory B-cells. Alterations in gene expression profiles of PR:PROJECT_SUMMARY peripheral blood mononuclear cells and metabolic pathways were consistent with PR:PROJECT_SUMMARY cellular phenotypic studies and demonstrated differences according to sex. PR:PROJECT_SUMMARY Together these clinical abnormalities and biomarker differences provide unique PR:PROJECT_SUMMARY insight into the underlying pathophysiology of PI-ME/CFS, which may guide future PR:PROJECT_SUMMARY intervention. PR:INSTITUTE National Institutes of Health PR:DEPARTMENT NINDS PR:LABORATORY National Institute of Neurological Disorders and Stroke PR:LAST_NAME Nath PR:FIRST_NAME Avindra PR:ADDRESS 10 Center Drive, Bethesda, MD 20892 PR:EMAIL Avindra.nath@nih.gov PR:PHONE 301.496.1561 #STUDY ST:STUDY_TITLE Post-Infectious MECFS at the NIH ST:STUDY_SUMMARY In 2016, the National Institutes of Health (NIH) launched an initiative to study ST:STUDY_SUMMARY ME/CFS. The NIH Division of Intramural Research developed an exploratory ST:STUDY_SUMMARY clinical research program to perform deep phenotyping on a cohort of PI-ME/CFS ST:STUDY_SUMMARY volunteers and healthy volunteers (HV) as controls. Prior to the SARS-CoV-2 ST:STUDY_SUMMARY pandemic, this study recruited a cohort of well-characterized PI-ME/CFS patients ST:STUDY_SUMMARY and applied modern broad and deep scientific measures to describe their ST:STUDY_SUMMARY biophenotype compared to HVs. The aim was to identify relevant group differences ST:STUDY_SUMMARY that could generate new hypotheses about the pathogenesis of PI-ME/CFS and ST:STUDY_SUMMARY provide direction for future research. Over 75 scientists and clinicians across ST:STUDY_SUMMARY 15 of the 27 institutes that comprise the NIH contributed to this ST:STUDY_SUMMARY multi-disciplinary work. Importantly, we developed rigorous inclusion criteria ST:STUDY_SUMMARY which comprised detailed medical and psychological evaluations to minimize ST:STUDY_SUMMARY diagnostic misattribution. A relatively homogenous population was recruited in ST:STUDY_SUMMARY whom symptoms were initiated after infection. This study aimed to investigate ST:STUDY_SUMMARY the underlying pathophysiological mechanisms. The volunteers underwent a ST:STUDY_SUMMARY multi-dimensional evaluation that included a wide range of physiological ST:STUDY_SUMMARY measures, physical and cognitive performance testing, and biochemical, ST:STUDY_SUMMARY microbiological, and immunological assays of blood, cerebrospinal fluid, muscle, ST:STUDY_SUMMARY and stool. Novel measurement techniques were developed to query issues such as ST:STUDY_SUMMARY physical capacity, effort preference, and deconditioning that may confound the ST:STUDY_SUMMARY results. Multi-omic measurements of gene expression, proteins, metabolites, and ST:STUDY_SUMMARY lipids were performed in parallel on collected samples. ST:INSTITUTE National Institutes of Health ST:LAST_NAME Nath ST:FIRST_NAME Avindra ST:ADDRESS 10 Center Drive, Bethesda, MD 20892 ST:EMAIL Avindra.nath@nih.gov ST:PHONE 3014961561 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - NINR-00417 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=41; BMI=24; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00418 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=34; BMI=23.6; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00419 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=55; BMI=24.2; ETHNICITY=Non-hispanic; RACE=Multi_racial SUBJECT_SAMPLE_FACTORS - NINR-00420 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=54; BMI=26.3; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00421 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=53; BMI=30.6; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00422 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=24; BMI=22.3; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00423 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=19; BMI=27.9; ETHNICITY=Non-hispanic; RACE=Multi_racial SUBJECT_SAMPLE_FACTORS - NINR-00424 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=54; BMI=22.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00425 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=21; BMI=22.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00426 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=56; BMI=22.8; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00427 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=35; BMI=24.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00428 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=0.5; AGE=47; BMI=24.7; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00429 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=0.85; AGE=56; BMI=26; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00430 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=0.8; AGE=46; BMI=32.5; ETHNICITY=Hispanic; RACE=Multi_racial SUBJECT_SAMPLE_FACTORS - NINR-00431 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=55; BMI=34.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00432 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=53; BMI=26.2; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00433 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=0.5; AGE=24; BMI=22.5; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00434 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=39; BMI=28.7; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00435 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=0.7; AGE=36; BMI=24.1; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00436 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=0.5; AGE=26; BMI=25; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00437 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=59; BMI=25.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00438 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=22; BMI=19.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00439 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=48; BMI=25.7; ETHNICITY=Non-hispanic; RACE=Asian SUBJECT_SAMPLE_FACTORS - NINR-00440 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=36; BMI=37.5; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00441 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=45; BMI=28.4; ETHNICITY=Hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00442 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=22; BMI=19.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00443 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=52; BMI=33.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00444 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=60; BMI=28.7; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00445 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=0.75; AGE=59; BMI=24.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00446 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=24; BMI=26.8; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00447 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=43; BMI=20.2; ETHNICITY=Non-hispanic; RACE=Asian SUBJECT_SAMPLE_FACTORS - NINR-00448 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=0.7; AGE=19; BMI=22; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00449 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=36; BMI=31.8; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00450 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=26; BMI=19.6; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00451 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=0.5; AGE=43; BMI=30.5; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00452 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=0.3; AGE=60; BMI=26; ETHNICITY=Hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00453 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=19; BMI=22.1; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00454 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=29; BMI=24.6; ETHNICITY=Non-hispanic; RACE=White #COLLECTION CO:COLLECTION_SUMMARY Metabolomics on cerebrospinal fluid samples was performed using Metabolon’s CO:COLLECTION_SUMMARY Ultrahigh Performance Liquid Chromatography-Tandem Mass Spectroscopy CO:COLLECTION_SUMMARY (UPLC-MS/MS). Samples were prepared using the automated MicroLab STAR® system CO:COLLECTION_SUMMARY from Hamilton Company. Several recovery standards were added prior to the first CO:COLLECTION_SUMMARY step in the extraction process for QC purposes. To remove protein, dissociate CO:COLLECTION_SUMMARY small molecules were bound to protein or trapped in the precipitated protein CO:COLLECTION_SUMMARY matrix, and to recover chemically diverse metabolites, proteins were CO:COLLECTION_SUMMARY precipitated with methanol under vigorous shaking for two minutes (Glen Mills CO:COLLECTION_SUMMARY GenoGrinder 2000) followed by centrifugation. The resulting extract was divided CO:COLLECTION_SUMMARY into five fractions: two for analysis by two separate reverse phase CO:COLLECTION_SUMMARY (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization (ESI), CO:COLLECTION_SUMMARY one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for analysis CO:COLLECTION_SUMMARY by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample was reserved for CO:COLLECTION_SUMMARY backup. Samples were placed briefly on a TurboVap® (Zymark) to remove the CO:COLLECTION_SUMMARY organic solvent. The sample extracts were stored overnight under nitrogen before CO:COLLECTION_SUMMARY preparation for analysis. CO:SAMPLE_TYPE Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All methods utilized a Waters ACQUITY ultra-performance liquid chromatography SP:SAMPLEPREP_SUMMARY (UPLC) and a Thermo Scientific Q-Exactive high resolution/accurate mass SP:SAMPLEPREP_SUMMARY spectrometer interfaced with a heated electrospray ionization (HESI-II) source SP:SAMPLEPREP_SUMMARY and Orbitrap mass analyzer operated at 35,000 mass resolution. The sample SP:SAMPLEPREP_SUMMARY extract was dried then reconstituted in solvents compatible to each of the four SP:SAMPLEPREP_SUMMARY methods. Each reconstitution solvent contained a series of standards at fixed SP:SAMPLEPREP_SUMMARY concentrations to ensure injection and chromatographic consistency. One aliquot SP:SAMPLEPREP_SUMMARY was analyzed using acidic positive ion conditions, chromatographically optimized SP:SAMPLEPREP_SUMMARY for more hydrophilic compounds. In this method, the extract was gradient eluted SP:SAMPLEPREP_SUMMARY from a C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and SP:SAMPLEPREP_SUMMARY methanol, containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid SP:SAMPLEPREP_SUMMARY (FA). Another aliquot was also analyzed using acidic positive ion conditions; SP:SAMPLEPREP_SUMMARY however, it was chromatographically optimized for more hydrophobic compounds. In SP:SAMPLEPREP_SUMMARY this method, the extract was gradient eluted from the same afore-mentioned C18 SP:SAMPLEPREP_SUMMARY column using methanol, acetonitrile, water, 0.05% PFPA and 0.1% FA and was SP:SAMPLEPREP_SUMMARY operated at an overall higher organic content. Another aliquot was analyzed SP:SAMPLEPREP_SUMMARY using basic negative ion optimized conditions using a separate dedicated C18 SP:SAMPLEPREP_SUMMARY column. The basic extracts were gradient eluted from the column using methanol SP:SAMPLEPREP_SUMMARY and water, however, with 6.5mM Ammonium Bicarbonate at pH 8. The fourth aliquot SP:SAMPLEPREP_SUMMARY was analyzed via negative ionization following elution from a HILIC column SP:SAMPLEPREP_SUMMARY (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient consisting of water SP:SAMPLEPREP_SUMMARY and acetonitrile with 10mM Ammonium Formate, pH 10.8. The MS analysis alternated SP:SAMPLEPREP_SUMMARY between MS and data-dependent MSn scans using dynamic exclusion. The scan range SP:SAMPLEPREP_SUMMARY varied slightly between methods but covered 70-1000 m/z. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar (LC/MS Pos early) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 5% B to 80% B over 3.35 minutes CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos early) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples NINR-00417 NINR-00418 NINR-00419 NINR-00420 NINR-00421 NINR-00422 NINR-00423 NINR-00424 NINR-00425 NINR-00426 NINR-00427 NINR-00428 NINR-00429 NINR-00430 NINR-00431 NINR-00432 NINR-00433 NINR-00434 NINR-00435 NINR-00436 NINR-00437 NINR-00438 NINR-00439 NINR-00440 NINR-00441 NINR-00442 NINR-00443 NINR-00444 NINR-00445 NINR-00446 NINR-00447 NINR-00448 NINR-00449 NINR-00450 NINR-00451 NINR-00452 NINR-00453 NINR-00454 Factors Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M S-1-pyrroline-5-carboxylate 3158068 10270365 3514803 2418965 2697785 2766399 2159095 2041246 3924318 3007623 4392288 2840434 3444757 4140682 4307660 2702993 1044876 3077490 4635111 3178847 4481145 3149375 2049559 2083643 2995465 1879899 3941767 2214747 3835421 2496929 1593840 2468043 2588666 1419637 2076937 3004254 2336290 2091334 homocarnosine 13148453 52089637 7244541 6207741 8265808 11236053 50326829 11109816 35486685 4044936 15535109 15669652 4887445 16873548 14088158 8887685 33243318 9753493 23338880 13560853 9136837 19360062 7198938 7524110 15174035 32524221 34767058 4752851 1072222 28103137 17022445 16839411 18682370 16705807 14537954 2160098 42294560 9466894 spermidine 417146 416272 495516 428933 420267 483221 203704 271857 318379 380352 655384 521633 353316 302549 228217 577006 241398 486260 525659 540045 587710 660742 193925 471024 323923 290004 469161 316373 757381 278507 233175 410725 257785 204831 344045 384243 64761 140348 1-methylnicotinamide 411702 841911 300421 347921 1190524 700202 533924 953979 614562 665119 390538 497074 711144 526432 1253996 363174 290259 619475 370255 344815 389997 237883 276501 549669 546304 801694 2238906 460834 399939 902914 333995 580908 1049662 294413 732382 284580 318082 634141 kynurenate 81482 70010 50519 119880 42430 52543 18544 91580 59579 46787 117110 71939 109401 82593 101676 86656 73458 54068 141190 108420 51639 83169 68909 50523 45785 5,6-dihydrothymine 3622743 2579770 3579495 2773628 2602378 2827843 2729576 2024054 3227033 2230981 2350453 4009074 2527280 2549886 2242753 2769301 1698679 2254034 4148107 2798765 2664432 2543671 2357840 1707316 2490488 1603413 1542952 1916957 3745280 2345105 3489063 2347681 2238233 1777087 2593591 2754835 2105330 1963645 hypoxanthine 14376804 20045219 11121193 21896062 15115555 11688516 16043164 20079003 18524875 19275996 15452483 20173831 22343735 24264854 21608139 19154776 16514858 30741693 14996878 12565892 21731522 19043529 11384723 13504572 24028252 15358756 23140626 14119820 12830454 22747317 15925450 15597058 12794923 10163094 11915220 16082911 20127224 19057847 N6,N6,N6-trimethyllysine 17314695 19949932 18880508 11587823 12120920 13790287 10719178 20183233 17529116 15840736 12603307 13360732 12553521 15903494 13074448 10616172 6465176 13530364 15700614 18216563 12384045 14506392 13108731 9194727 12427812 12416343 14508332 8204184 17290080 13863973 8159077 9207117 9051395 10373449 8152683 8782718 6856066 7899130 N-acetylputrescine 3737006 5071677 3867035 2662075 2871240 3421493 2272029 2346896 3433595 3447505 4459535 3558201 3022583 3533926 2837513 3094808 2213292 2893924 3481847 2421231 2815594 2791296 2696676 2401609 2603687 2479132 3438411 1880629 3681371 3510087 1905969 2055319 2086452 1918246 2711463 3263294 1441248 1356016 5-methylthioadenosine (MTA) 2740813 5162520 2345208 2441068 1757949 2170689 2266536 2131277 3112378 2510687 3103098 2131061 3687621 4281794 2773037 2262463 2584368 3365201 2606671 2694023 2639873 2392109 1597291 2200156 2421862 2523854 3197368 1130644 1847711 2726910 1172300 2461877 2051147 1754696 1940265 1768372 1896368 1102932 N6-methyladenosine 130159 133520 74720 25963 72102 27701 70475 61020 44675 69620 100060 67989 59378 46338 35790 100054 29636 85260 79935 67662 34099 47057 67923 55914 38682 76987 33624 55111 39152 40074 76431 23925 arginine 414770468 614888204 445066513 351521539 414082017 384902828 346166470 332991139 464361933 383548043 360571068 407051475 439611617 397238360 298980847 304784774 264887957 400231419 514451053 464547544 448259031 488912700 358574759 249860308 346499589 361049977 440492510 257982135 456151813 450992774 316523725 314770570 351442646 305647641 269098449 396801009 263637327 261081468 argininosuccinate 1273772 1269450 1245601 891856 1260390 1059398 1135911 838562 1575270 1124030 736400 1090391 1386092 1253811 1011638 725504 774014 1558233 1286998 1228822 926740 1195318 885774 660593 586235 1090886 1134087 528589 1159530 1089322 773430 832732 813101 739661 656388 891348 389649 616056 ascorbate (Vitamin C) 29894637 125303324 37766109 75321281 88288175 38449549 71186748 79615921 108508499 60113819 67629991 54484371 76526207 56576123 32321796 5873111 57187786 73177427 77089447 66819498 61736793 47779311 77497544 56596505 54806495 99045410 58958712 60413303 52967485 2104752 44319635 54507880 43007980 18235068 30406140 47366332 66722400 66133485 aspartate 1019409 1079772 582676 507345 444359 468089 496613 650204 815921 552149 970278 523159 626648 571739 837789 708139 435261 650706 621217 895358 548343 677104 717087 474764 602267 656255 703358 549726 737294 635146 544254 560148 457790 571055 502408 699047 523672 528844 beta-alanine 3007792 2195257 4866905 3099793 1635449 2817415 4352024 546439 4048347 4498594 1790995 5016081 3551257 4849003 7973593 2262810 4873079 2782427 5061770 4682740 4208552 6220892 2839905 4207100 5726835 4269726 2106166 1181967 2068463 2480886 3889292 1845576 2085361 1953806 3843364 3206119 3763096 choline phosphate 15883120 22637314 14275109 7736624 10561808 13021310 13014167 15900898 16646136 13989245 17404293 12748353 10931720 9826961 7604510 11687705 18623688 16061472 18738803 22837882 12400155 15508886 16442357 7459466 18598854 11049937 6954028 8752008 13139510 14186666 9150776 6487535 14881061 9429364 8755425 9382737 8818347 7544048 creatinine 1210853129 1148275211 1241656813 1024178687 1136063326 1015606944 909755190 1069632845 1333385785 1220163437 969641873 1057753947 1071043712 1201177463 1045783455 1143290710 774370554 1270042824 989418463 1114866113 1137755043 980752486 918675484 844986267 931189269 875187534 1309210422 985774410 1278122568 1167808956 749974490 851891071 973469778 815450525 881816130 924408160 621812803 725485999 cysteinylglycine 615807 692328 988607 417800 999393 555468 681259 522562 837844 463874 511045 742841 580681 809056 652141 762789 837589 838714 871177 552900 643455 622412 1092536 848917 578560 1239707 710883 785571 727921 753017 643194 383391 609651 717499 755897 584050 493134 336857 cystathionine 69673 382281 272944 155056 104326 57769 102115 172115 117476 50000 125696 184382 28891 187237 43269 62327 131220 55350 75227 138840 57953 22437 264077 167588 116273 63578 100074 264873 glycine 6162235 14312615 8054264 5893446 4702180 6599294 6633563 4734225 6715090 6858488 6993195 7128548 6792113 5881829 3703831 5799644 4741531 5876165 6003213 7881810 11882376 9706015 5144087 5410108 4165105 5954082 6639418 5829492 8595241 4773837 3791991 7916502 5626957 4921578 4980701 6417378 3671308 3902061 histidine 220887991 328296843 215400324 179649421 182050681 205228905 204060718 152912034 236144933 155267756 192173918 197437838 156750850 201904037 164150997 177275858 159425802 201039350 382880724 234964453 184699422 232546371 171631397 169994636 156300180 259532743 182139811 143393567 214844939 203254034 143625976 152175216 151771209 149392475 152850465 167303952 162638438 128297653 hypotaurine 125845 41742 71576 54722 25206 80529 52768 99618 59029 87257 52934 43048 106204 33570 142845 82230 38445 170817 30025 isoleucine 185470685 233342626 243125875 127866375 167036611 152885432 137055206 84646437 183841855 196286283 138398228 133915953 124569098 116004934 225194995 134573384 100030108 138471802 272973693 179440546 211974995 173914887 180798085 139882981 124271927 202392617 173350403 135640989 195143853 124939914 97564803 124414731 97272064 83512193 115312680 112106010 113331991 93166865 citrulline 32924347 53543538 33096113 30295112 23160044 35297174 25353947 33065876 26625173 60853942 36836477 34261973 38214581 30105149 28057760 21575722 22333503 40968274 42293868 52237550 45896852 36953479 29380897 21418536 37176658 42683651 30044719 19337186 35128597 25982866 23217800 30355183 29208507 17367017 23951880 36890959 27078991 27798515 leucine 227764703 325254016 268625158 157008483 251346201 208586334 170414085 107932691 232971694 234836919 185677277 181726246 158401771 140143615 259509403 176864395 133901029 175568761 372005938 209991156 280015688 226181988 241608017 202370749 172810908 237231201 202181643 175434124 302466660 177262035 137209691 145915757 140999921 112773858 171556294 144350109 108012493 120937070 lysine 292548504 424707793 307995950 194853381 322469835 281277633 222201104 194300981 251996640 277171978 255326451 262197659 207991336 209236485 280714996 232754211 138278274 249698808 265093620 249682102 234153089 277798694 309918165 223482599 226273151 238555460 238869187 184919646 316717075 272232571 167554036 188048025 223054469 195637554 192555991 218860063 155986293 155690586 ornithine 65802432 72862937 45229482 41749817 27605013 35768274 9520191 26578541 38516027 48827550 39120672 35383530 36575454 45844160 46316964 40295994 25317175 53086376 49972944 42066892 71302403 60341357 23999309 33485684 33690019 29471983 47601211 45955411 60005128 53591463 27943605 30192126 26540609 30042091 26164822 44744456 24126527 22350013 phenylalanine 261598078 302948053 243111865 155637398 220374598 181627192 193840492 133465481 214544094 188173870 199596119 208597181 181034066 191238408 194915977 181830064 149930619 182216463 318100366 223637842 247063998 238799467 216022374 170959068 162312043 203328017 196917968 171137124 270242149 196563194 136788755 160777902 149807821 122853121 134989876 182157801 185810297 111399607 phosphate 2712824 2627439 2459725 2064489 2032353 1939752 1944938 2801915 2248354 3227097 2559003 2020346 2477445 2173199 2591432 1952101 2129564 2684218 2989503 3079043 4502883 2395921 3171454 1924714 4123976 2946726 2378567 1606166 1978947 1741762 2288004 2237907 2716151 2328105 1981717 2586382 2144101 2294929 proline 15858100 112759743 28548873 14333327 31838977 12465711 9988512 14204256 16658799 27391580 23794609 9829843 25381585 21959729 32609707 14965527 7138043 13730104 33918026 15151886 37464637 23635684 17047932 21845642 14448043 11807744 29122564 22160233 21383818 12254696 8472121 12913396 14759716 6386363 16308492 16402937 9226284 9594717 pyridoxal 1266252 1602227 1118613 1367256 1252924 1338845 1773655 1829428 1318546 1385949 1026530 1459250 1650257 1217581 1263527 1354925 1461348 1786421 1105208 1047242 1287783 1389810 1158918 1198540 1198500 999389 2515517 2136313 1092315 1864950 973260 1278028 1525312 968946 1142566 1148598 938778 1478795 serine 99845932 182301737 101781678 90092353 105505914 107974971 101961459 105143811 103047285 81870862 78446343 116506235 82012861 130533293 97167352 92194260 89914910 115794086 97828820 90901179 118399389 124806135 97080119 72248130 87604556 103531974 102343052 82302602 109059472 111324720 97734728 105827129 78849749 84864633 63999361 68153203 85334514 67573523 urea 462531338 328347663 349130118 192047064 232747502 393867216 169219410 253617166 283422882 444792302 316333586 327531260 315937847 293578893 465119579 394298545 200721493 411447351 493977889 365444003 381727455 240683567 304862744 216020625 385383381 224861049 359410984 274872587 350181985 450257961 206397509 208920082 255576999 208370864 221860408 236946017 98723032 153436579 uridine 9610468 15298527 7691946 8921979 9798913 9858915 7585528 11376970 5818313 8043129 9408115 9417074 9677994 9110988 10599023 5864465 6038420 9533176 13529877 11636286 7273813 7459665 8057551 7929642 10612624 9434574 7334062 7245593 10394703 9264511 7980421 8242935 5086703 7757556 5905794 7086136 4947099 5267605 glutamate 3121934 8066893 2559699 2910520 2279079 3154712 1943831 2707215 2627731 3413857 4006264 2455826 2941874 3089204 2455289 2626935 2087104 2893972 2435316 3869107 3864994 3538826 2716599 1773489 3139973 3560292 3404068 2033222 3442998 2514388 2659691 2921135 1623264 2163079 1695281 3362006 2885114 2749340 glutamine 2624540822 3334271820 2798839711 2035364073 2143202544 2293324128 2065177493 1819459238 2464806774 2235530773 2454493241 2317410841 2151901863 2657799354 1854884207 2047214383 1722204560 2409002818 2986577950 2874687452 2342381095 2456787359 2310089654 1646215018 2086132149 2244043381 2057215218 1783368495 2631893952 2097210385 1831898220 1887792543 1818497235 1603403315 1977243210 1995532203 1841470262 1727789384 threonine 186804353 492387391 224667711 148885360 180267355 182240728 178009470 137305940 224732480 229030827 195450309 218205425 110393317 225676526 160181955 171359528 94947275 206925881 309589808 225753602 180531984 211850159 161236009 120654410 147445935 239767949 173379559 152166491 219925837 158163606 164369530 123607840 114212270 139593043 105005889 146876136 184355441 123279111 valine 174878108 373751259 286091973 135086321 228265938 190746945 129047325 99828343 182778291 226695420 184084033 157786861 179820193 114250976 251101522 132791492 100048276 151306010 369135388 221121075 253932458 198561148 174522873 138013405 150602959 230879388 204543764 146111959 238348702 120511804 100103706 111604257 104019375 71747111 106582741 115973318 78701837 117531296 betaine 110095252 139947399 125167187 101687091 86902238 93082989 83120539 98604319 96719843 98258901 108221226 88389796 112227617 113089401 102334236 89578771 79984935 92693035 101436674 94808027 87396097 85940652 106888676 59819717 82095009 74800833 122914213 91539151 110180661 88242346 62177931 59346632 103202466 53278442 80391196 80763149 40523414 48392530 cysteine 1059230 1230881 1135841 1375666 1239227 778286 1036016 1144081 1734640 1371030 1092804 854548 1248050 1635498 1283427 1215782 896097 1969702 742558 1484991 1514895 1337979 841910 779277 1002089 1351019 1533382 1269489 1211261 929430 669696 1151221 885810 1095105 803896 1340298 904669 874708 dimethylglycine 1528274 3604357 3200592 1735880 4813301 2748642 1706807 2274111 2557521 2920899 2413209 2606940 2329707 3071605 2140846 1494388 1183672 1547929 4952019 2153332 3585933 1764932 2642274 2697286 1836066 1302331 1780497 1907879 5045364 1880262 828263 2099957 2040855 651230 1076047 1990556 1006781 1470102 alanine 146441015 287829685 217040365 143458822 223497945 139285009 141161631 113224842 207681168 226420224 160939470 150104815 172065927 155501299 174812271 152708761 97083022 174336578 221157315 152251442 261092554 211796109 196189328 135920981 171680954 196758208 168325082 153279421 217326941 147250986 141720912 155169900 104127391 118890176 148481661 185360348 89330104 107706574 tyrosine 43619725 120074150 54264175 41082999 62029048 41864089 54018092 28538687 63525829 50496559 53319770 40833461 47281110 55200390 58930389 46127907 30891457 47488607 84442200 64605765 67286285 58939817 48241000 35701996 44695148 50935546 73423853 39622884 59599110 44270492 36243132 34127565 38964596 24856138 29584219 42742854 25581778 25161191 caffeine 7386611 171830086 15773282 29236234 70034963 101234184 30982946 4671532 274376699 34118087 62715175 2994229 14548065 24919307 21750785 1643738 13123448 3038506 19638048 107603251 192625429 10282037 25975463 23445087 1385810 7018282 19420296 59975528 48502041 31228634 8424289 673791 adenine 1559653 2388605 1211438 1105545 850219 933015 983859 1031701 1361286 1071500 1409181 864942 1376929 1716764 1176886 1161563 1691780 1373860 1131687 1929729 1283419 1078628 689611 969228 1115565 1122771 1547502 728715 1122221 1402469 653457 1305934 1024988 1124219 1050973 1227265 999270 690445 asparagine 52944614 83737012 66225400 50473662 46920345 53536910 48954416 44461767 62628721 52912014 58334758 51405181 39155858 45852446 37516270 46817141 36468666 55462588 79160009 86419025 51887590 61519889 50394264 38841141 47022802 60333915 42374532 43582235 58398670 42030544 43875949 45038344 40585090 40320695 39598324 51295733 43576158 38232917 picolinate 322631 512164 424779 277037 247726 372109 276773 480324 749154 292524 463312 389160 390985 525045 265058 483565 273714 660397 638228 675752 226181 300887 130355 504674 208914 422196 212749 771421 258688 186532 214305 265509 207529 145311 pipecolate 1687686 3155536 7750358 1198599 1623351 2822922 1914121 2474983 2116051 4299451 6041937 1106633 2629984 1407805 1036086 850596 914233 1094665 3902768 4571368 1144212 1213831 896653 971919 1069539 1803103 1521402 1532604 2558789 880640 1363708 2272610 1205774 690796 755626 2406045 932376 381072 3-ureidopropionate 992045 679514 558130 2062961 515984 1409756 2829046 989670 1610806 663011 1699110 557126 608032 2680349 1472273 646299 585819 1625134 822004 1327402 540844 825793 1220192 1088321 1169273 588728 3631832 1036823 812237 551236 487987 700104 1357914 548296 596406 1877749 913456 804147 guanosine 540721 756793 650707 590332 796334 696862 869164 463846 643933 553364 669221 848691 577157 699162 399433 724157 574836 649783 795094 627568 700635 695477 455660 827770 606047 621050 694440 428969 848385 614442 472218 483660 445014 412467 481943 511832 356044 418198 gamma-glutamyltyrosine 243770 255734 287323 173743 259165 167923 226637 269976 214269 187432 199765 181015 199054 210092 210084 100034 130119 419311 255531 280086 146847 265970 138544 139627 74261 218770 190969 287675 178941 202446 74962 167637 147322 124886 84925 gamma-glutamylglutamine 23950083 39345702 27709408 20126078 17481501 16879894 24069132 16842962 18989342 20310231 22966220 21384988 21151634 29616680 19789432 15553762 17163533 28667796 29311230 34222646 23529934 21663060 27955126 16064140 26169127 31226923 19546475 14864114 21101620 20966152 22056528 16838164 18965094 15985280 19333819 24546397 20653784 23106724 N-acetylglucosaminylasparagine 134600 254929 277327 117539 206338 224742 246869 125198 247688 241657 149603 222903 147006 230808 72847 148209 148374 183872 143804 142733 252395 196674 120226 160465 134441 222129 233192 181458 198754 242886 78776 155377 113116 208687 130661 101645 160779 121823 acetoacetate 492195 633467 570819 352625 451692 602623 374322 611172 334271 491247 410098 380892 304886 427625 687618 419418 251842 692613 969955 507328 497343 421546 332182 708765 367339 630724 325292 674422 380843 319314 868419 479862 225256 387930 455045 cys-gly, oxidized 3288237 4584941 5565284 2135362 4678676 2413390 2950987 2590383 3032501 2312207 2194414 3729506 2950702 2663730 4033165 1874163 3482124 3976264 7076245 4408714 2854431 3291571 5486839 3185053 4123287 6939435 2679222 2365103 2605636 3640980 3723556 1923944 3611962 3194673 3133414 1984592 2689194 3040464 gamma-glutamylhistidine 137635 179899 186877 246776 105874 141622 122481 205944 105321 232482 194067 119105 185564 211935 225622 84128 76711 160737 293020 196112 223247 154410 156185 110713 308328 201966 142218 90921 132896 101505 90842 186787 165554 101110 132991 307293 205848 252219 N1-methyladenosine 2182758 4483773 2413317 1342984 2740530 1698766 2080374 2640621 3531191 2347675 2406596 2843836 2911829 2655457 2031226 2256187 2033379 1852729 1902416 2226722 2731067 2342332 2074069 1977592 1812915 2064786 2971971 2101810 2259330 2844629 1584388 1571447 2482220 1525484 2008625 1728372 1263234 816357 choline 174937428 223072324 155037329 102640016 127497327 105700085 106789847 156438996 127437911 125419840 111192689 123684316 137732288 111060037 102706646 109384577 100512122 104870535 117150424 132024651 169647214 131800092 106789706 112205103 138954932 101883379 142076839 92191579 154897849 149108110 86770283 91273358 105025319 81690063 97883898 93467409 55650453 53779638 anthranilate 529467 153282 182122 187823 122443 121201 227195 212319 242829 253061 213876 223331 162460 392478 263034 439022 197833 103709 302780 222497 189647 289877 258470 322375 136224 273827 193817 218813 279872 150359 167288 3-methoxytyrosine 195793 400873 210883 170505 192467 152235 275511 109914 169828 185476 121809 201437 220687 346461 176764 194454 170846 191713 192722 238334 239047 175539 170768 132390 138502 178168 126364 152458 210658 157391 133138 237817 134772 189409 94505 211386 183354 81217 carnitine 105204906 97733678 92606558 77892400 66280010 73291892 71232810 54346498 68662524 65903469 80133531 54689922 39774945 70976627 51314406 57318812 43779978 71032819 79407464 99753968 95663964 75092841 69549290 72308463 60864242 60676834 53243777 56965240 121606170 44340668 44737157 76723457 54470349 39306036 57758883 61206933 34194929 50740637 4-guanidinobutanoate 500713 86939 108824 80995 203557 146683 194284 83058 112322 152348 201542 104650 101588 123309 208779 163714 67936 94292 140465 106514 42374 68846 80748 2'-deoxycytidine 133955 230054 136463 110137 69144 80668 123500 49250 104088 123716 83529 78410 133897 109106 88640 68550 94655 114651 153142 150305 168430 81333 76588 117763 171956 99652 89134 97939 94850 63348 134026 78436 25853 66486 43063 89155 glycerol 3-phosphate 4462607 4663351 4264958 2387862 3301003 3412368 3116589 2607758 3578632 3935664 3418175 2668641 2666025 2513384 2684653 2206488 4696299 3497350 7391217 6029678 4009173 3430561 5535150 2207167 3938825 4039954 2202527 2157475 4028502 3218606 3347945 2033245 3095627 3793915 2943129 3165007 2769790 2757993 imidazole lactate 153699 422951 203995 167552 112485 150205 131822 243409 127951 176105 251134 201647 158422 148412 132111 162095 87765 132625 224420 204388 172039 214635 104668 118078 188649 133927 74349 126776 156172 134798 177310 142998 67956 111706 128809 114925 131547 kynurenine 710782 1038266 897520 517192 763001 586805 431723 362065 526149 715120 670972 972938 657459 644951 713343 666475 416880 490504 559456 725644 889654 355419 441388 512648 389330 490711 532392 484273 867049 487370 354131 782419 371207 265549 324694 380028 291104 283229 theobromine 9568166 16909094 66871041 37154259 24133213 262145 1129033 8087298 4721515 87299973 5748570 98178631 11181685 2962535 80872141 52115943 25576144 3944163 46755391 12465349 123013164 4491750 29339336 18711125 103757085 32167772 52931 10986125 11767369 7106220 31003632 5882022 9711250 36503970 4632253 80134189 16475811 5-methylcytidine 454027 628721 452338 414376 321594 404730 443690 542176 622210 444911 442178 577330 504828 544615 481772 433334 399987 585633 492338 581776 521854 468864 349616 335434 383216 514274 509250 345173 452389 501608 345894 426639 350354 329745 330425 338853 300965 289045 acetylcarnitine (C2) 33899575 29208941 38443942 22794834 29337058 24625308 20914786 16198663 22466594 27676319 22526825 17337636 12338473 20862668 21060793 16134519 8886878 18400847 27065272 23629005 27477769 19443075 30338240 23890114 25501330 19427356 17811353 17243091 45366596 15435531 13159265 20920286 18229826 10230468 15076190 17147814 9071866 11973688 homoarginine 10980031 10048183 5790275 4658190 6653864 6566274 6209439 5484814 8009461 5774858 6394951 9306698 6145267 6418149 4305523 5259205 3890694 4862038 9781507 7208728 4716373 5368677 9838041 6146388 8494544 11203605 4453215 3635846 10720133 10403662 6140192 3403032 5974713 5522772 4691922 6498975 5875782 5178304 indoleacetate 231277 172158 586473 110119 238325 184042 442991 214877 378212 194764 352381 220778 220600 226952 196220 284680 141941 139499 307450 143670 199917 132097 139769 210792 149440 380478 207893 252229 246851 112526 136821 244150 90253 187206 267492 55425 231733 isobutyrylcarnitine (C4) 2220375 2021020 1861439 1032906 1969767 2058515 1791764 874158 1711247 2173637 1408784 1165454 838609 1143822 1348991 1784088 694039 1498818 4246169 1824142 1266331 1221982 1681519 1199900 1676216 511160 1200372 989105 2582164 1108583 864764 1076025 1181329 607925 1028873 674144 385957 686731 trigonelline (N'-methylnicotinate) 5061414 8464741 3271186 7108041 3864071 2420989 1029370 9299372 1114204 4313806 1765381 7480700 4099984 1109051 661371 1213424 1515264 3060930 4223138 3522293 6606518 1110317 646009 4366049 6433219 623025 973278 902223 6512667 1529427 459810 946187 4168249 182705 2942679 4447716 237425 396778 glutamate, gamma-methyl ester 917357 884777 639615 496668 551747 458885 461632 702510 619846 650641 360178 509395 738144 488371 478065 351008 543543 728975 1108462 709269 635253 398148 324974 647126 504732 520011 325854 790173 413697 583927 346871 486528 463907 780156 533180 479283 gamma-glutamylvaline 625461 1031870 1153272 465346 848630 840796 494744 225078 660193 958546 548697 577910 457934 534521 1124174 482770 261980 418856 1742730 609751 718151 273068 1006613 516610 971936 604446 543588 590318 617206 381772 362232 428513 431808 308233 560370 175486 240746 702671 propionylcarnitine (C3) 2156661 2248321 2871187 1283910 2203828 2074989 1406113 1114927 1884027 1933036 1855868 1050391 822940 1854985 1678943 1165986 690929 1730215 2783848 1843469 2524532 1552332 2320769 1679940 1966271 1115005 1314488 1341551 3353353 991921 882918 1283441 1696488 752906 1305292 992974 603298 814379 pro-hydroxy-pro 1451752 1300191 2808575 350036 462065 1290890 746978 64711 1416162 690671 1434251 695273 1217663 305407 1199900 564712 306819 645291 1634407 657434 1310960 257460 1086597 483401 1466184 780616 382831 582394 1121919 456990 363716 1447216 610015 341813 539893 1201339 462972 1399791 1,3-propanediol 85601 109558 568291 137882 266163 122314 199552 107948 198920 91773 115063 205121 161433 240624 84064 138715 111093 304464 58177 140418 137504 3023292 257124 111967 91978 227538 116001 53351 36269 72786 60356 70120 1-methyl-4-imidazoleacetate 162738 209281 234715 277673 472689 291237 273189 356124 181197 257732 532396 351937 372441 271607 361796 203898 386710 275070 153264 202910 195859 319162 373629 180198 286997 134150 213203 305927 184166 184774 205904 154755 172072 N-acetylglutamine 6273484 4623140 6030781 5961127 4993267 4246053 4769519 7959082 8807598 6143860 4427292 4989293 5405954 7206548 3539505 6322611 3892672 6884308 3965284 5715822 5994479 6770320 4252224 3978423 3256364 4133680 8542397 5711936 7057017 6923602 3431018 4121475 3968723 5764869 4465468 6465810 4113965 3990732 N-acetylasparagine 3964194 3387586 4158706 3454142 2652104 3071380 3351039 4047157 5467242 3801563 3538183 2924424 3200131 3933532 3055737 3054027 2212871 4312232 3362174 4741779 3388399 4493259 2756007 2827997 2351004 2985447 4219109 3333189 3956486 4300960 2335430 2847366 2464214 3294570 2288843 3322306 2052058 2216595 gamma-glutamyl-epsilon-lysine 194645.9 134938.5 119184.4 107222 192839.7 83471.5 142174.2 122638 266599.9 183702 133953 184763.1 114108 110174 182366 56831.5 34478.2 132141 439153.6 136550 118876 79186 207579.8 86307.3 207330 84302 99788 59062 111813.4 65062.5 50539.9 108131 86862.1 90001.8 57031 170281 84007 266820 N-acetylarginine 1417278 1711227 1691225 1185976 1565439 1065526 957778 1208249 1545990 1448744 911980 1118984 1424333 1135611 1000821 1080285 599938 1827135 1245099 1389944 1303545 1361896 597455 764455 846329 1078733 1850072 944999 1525765 1342663 668694 933219 935249 726966 875988 984902 432862 645513 stachydrine 31220307 145095014 7039593 37007492 48680772 91428894 74993025 12502374 15332174 61407379 30061815 25647187 105733879 81192719 143676773 748377 11600159 1562273 168012602 38172315 184463027 7712611 16442478 8152259 2519926 41711589 12481126 51972408 60031080 6962109 1854862 130090366 18854264 1158931 10991797 54732736 28939466 651017 hydroxybupropion 4681051 638665 nicotinamide riboside 1619275 1569938 1590675 1428722 2141753 1229321 1356464 1572202 2614768 1779269 1165504 1384482 1703439 1987571 1261672 1718174 1258214 1998493 1083265 1305953 1255656 1340544 1191942 1116010 915826 1476931 2405544 1267270 1650854 2247649 863493 1215740 1228442 1298112 925980 1600514 854038 743070 gamma-glutamylmethionine 140035 280445 153018 120136 116713 133000 147690 99174 155914 168237 175335 182349 94453 130829 97011 183915 90243 154404 185347 202397 203071 141639 135610 104257 134465 102602 104459 119222 209288 115022 72663 70241 137337 84139 113841 122468 84392 71292 gamma-glutamylthreonine 1584723 824394 2290318 764347 985599 1416044 1380022 733824 1416455 1287788 1011060 1536589 598843 1052026 806961 1215145 319851 705066 1865407 1021642 737434 782642 1247524 921509 1005733 832721 737765 1430135 1337906 1050065 1347956 695750 702520 649773 638201 936279 855127 983737 isovalerylcarnitine (C5) 232870 270998 134904 348202 487112 72807 445113 401219 270682 213381 181430 368179 337093 246021 218788 207923 266737 356425 118063 136126 203059 689787 107642 125791 370170 262274 39498 7-methylxanthine 414089 722300 1333574 598218 914219 40373 176724 169797 724921 112429 2614442 204831 1948867 797896 620346 751989 171549 2459703 47003 434220 387532 881762 534652 477728 526363 131706 576444 216381 488775 1457439 522085 N1-methylinosine 528707 452239 514126 386723 626292 484920 319471 532722 640296 570660 436226 755668 417205 488038 314130 682739 362915 517377 295205 398678 481889 418399 267908 540816 411454 186723 652919 387151 552460 647068 275688 298887 449890 255488 461157 355065 188776 157132 N2,N2-dimethylguanosine 699370 787497 693261 589277 714306 532534 474569 718125 747522 721357 702565 904095 741801 660261 747830 747897 453824 590615 483020 679269 874641 637581 414652 551081 564405 402505 845451 612308 791747 646239 410567 472362 570056 378993 531468 567963 284748 277885 N6-carbamoylthreonyladenosine 772534 581956 640274 649636 723524 547343 409008 787515 778806 861952 657885 643246 663910 610483 512612 780676 358907 805832 320570 730244 755235 669477 345544 528034 462038 409049 895046 594932 759127 618557 304620 524002 567527 491744 577269 575279 290296 290805 cysteine-glutathione disulfide 369353 177702 177471 208483 286184 449177 133462 74464 213352 127537 335604 157600 259409 318676 120085 197601 261858 361600 161672 158914 480141 386989 373990 592506 162511 185556 154729 281124 418252 96024 350436 238128 270341 204654 113451 382389 7-methylguanine 4849866 5146164 4491925 3398422 4401191 3167274 3304762 3649021 4382788 4018023 3674181 5263026 3855061 3971380 3775432 3841759 3114269 3599297 3994401 4192301 4390780 3775227 3809008 3127469 3180762 3549583 4055861 3566249 4584306 4129055 3313804 3296499 3389465 2822250 3542552 3136987 2659219 2292685 3-methylcytidine 226541 72423 56190 46358 117258 116043 146557 86387 41625 113679 119877 105554 85405 57967 33236 163702 148417 76041 132056 111389 49987 88743 33396 50168 52812 49360 gamma-glutamylisoleucine* 137918 172257 212444 112949 137829 121484 77622 75104 104693 199417 119416 114637 130204 89865 197316 65615 102881 237225 156057 137161 107137 167673 100226 196361 117464 119451 113757 135828 100089 64948 44186 81683 80007 89029 gamma-glutamyl-2-aminobutyrate 45887 49816 60755 30050 58322 79661 58383 73920 22908 32630 30653 19177 66764 40506 42647 55529 27730 44365 50173 4-hydroxybutyrate (GHB) 1922162 4132240 1463548 1278626 1308102 1581474 1549469 2745997 2324881 1031367 1630470 1901279 2646833 2869349 1393451 5798991 1082279 2426709 2137317 2117959 1771301 2126635 1117931 1392914 1802957 3679380 2449468 1795440 1541032 2214804 896189 904142 1876014 1247208 843017 2210046 673909 981260 malonylcarnitine 117076 100328 101804 72468 174238 45025 88775 100828 58236 57168 31324 47066 101753 133262 26904 82602 36595 83117 70481 78099 65706 64877 34036 122243 94732 34199 65396 97701 97798 68815 117531 lidocaine 7380620 147059825 31582099 17195888 28101935 14994555 14238704 24455904 15888143 19218196 12844346 22607041 22368730 47584900 2942857 14310117 1642916 362512 3667199 93949435 807474 13889816 35393813 9730567 3675006 58308852 11165112 5179483 8269701 1743572 1579709 1461407 10370145 38243239 10447737 4804817 16174852 43217022 N-ethylglycinexylidide 1202440 184489 15606107 456015 15033763 2234685 4075252 1922407 317817 1956684 4895331 101591 1501837 110855 5594454 2193205 205356 4761075 136395 2999423 glutamine_degradant* 12323661 23323508 11864302 10939550 4075193 10986568 8486643 12535934 17669920 18826829 25353319 7256309 14008426 22072760 12982027 10610176 6277992 20699376 7559572 42627219 11556585 13384340 6708581 5948359 10103632 5344787 7425332 9593787 20034904 8397386 2603051 8762929 17981627 4706016 13752891 20589279 13819732 13998821 homostachydrine* 872006 142118 301925 187326 252839 276021 200788 120063 204601 311795 105801 531100 92595 151000 320662 386598 327125 170320 188999 152954 124034 130907 921580 392736 784769 249742 291179 593585 340920 604261 186277 479437 231577 328690 3058574 glutarylcarnitine (C5-DC) 1465171 1065428 1228916 778529 508343 773164 501232 1883943 4465677 847571 798509 370992 1218684 870563 588679 620941 1169483 804520 1057055 887666 405528 941306 1352499 814854 859391 987817 1295493 228296 383861 797250 554354 520771 391555 794919 295647 584591 beta-hydroxyisovaleroylcarnitine 1012103 1055025 1306899 616951 952738 960751 931439 603805 1094756 746962 605733 619323 539174 913229 674635 719055 482943 812004 934012 874087 770568 612531 898773 714750 788723 509964 589406 820744 1109394 360178 602909 625801 815342 607298 871324 589380 728137 568592 tiglylcarnitine (C5:1-DC) 296047 298733 357151 286908 267976 295839 202738 223373 262307 406015 210610 179324 198020 325393 354662 252414 314459 209947 371611 312729 231397 252095 171198 376117 93248 276030 172880 353737 116493 114332 257406 165532 145338 221539 166380 112051 113318 N-acetyl-aspartyl-glutamate (NAAG) 23059211 37421476 17899999 11541006 42796252 16038739 23329970 29708986 30924951 41541266 15472442 23819562 32940406 24096856 18198156 37156836 16533597 15745184 8340648 19260622 28391626 33828448 26216384 19347127 10839280 15340723 20129402 27278682 13388079 23087951 12985587 14011424 21558914 13092070 11231906 9453275 8498022 12166443 glycerophosphoethanolamine 383187 1110474 280970 150161 508577 361716 654758 607297 580820 205529 302956 500895 292397 548724 222249 337104 435176 213486 643472 401926 402866 740381 485244 357612 457313 739179 434836 420183 149317 814975 463366 296312 444144 311351 581321 352941 519557 192204 deoxycarnitine 1662070 2089187 1551201 961006 654260 1478920 1451929 638554 1504013 1142598 1276912 1183229 766587 1033616 803709 1276031 892569 952384 1768983 2025912 1428164 1584315 1408623 958197 1285397 803332 783890 907018 2062036 682090 626356 1203952 832077 775846 1093081 829803 635332 876330 1-ribosyl-imidazoleacetate* 1782703 1008696 1421352 1556991 979693 1256421 1494834 1323243 1525581 2408966 1303588 1051576 1656142 1574275 1287363 1584282 980233 1091258 1300300 1443972 1404093 1005175 1064349 936823 1250533 1278665 1887697 1776052 1274519 960001 495466 954945 1413002 1204627 1017041 1797078 1115740 1214027 tryptophan betaine 29477898 5390468 4305659 4328083 2673134 4734076 2278701 11677464 1964773 3915723 10936888 7718002 20646450 3543015 2109394 3819532 5822326 9323112 7773830 17593912 7516627 13146998 2496063 6912548 1490523 1949886 2276262 183942 25260223 569441 5914907 5054830 5730096 4450281 1140950 26174407 296285 dimethylarginine (SDMA + ADMA) 9455986 13382093 10167064 8249735 8712432 7802654 5684309 7124908 8798316 7791904 8416457 10630063 8996306 9497485 6979074 7051363 6284346 8767540 10956127 11180918 10782518 9105412 8049628 5886839 7768812 8451976 7530192 6056621 12398553 7794399 5489461 9162353 6051240 5040294 5676015 9808675 6545458 5185479 cyclo(leu-pro) 301089 427729 414176 258082 676328 79618 84508 687317 288608 512292 69940 1116657 479215 203767 262890 267789 274793 510166 229368 142725 220288 230807 133766 600307 474764 501978 187075 72895 286981 304401 123442 25218 644380 45994 512605 283346 248343 91362 succinylcarnitine (C4-DC) 7319201 4930262 6451784 6536683 5092137 5411092 5932158 5039723 7639461 7195883 4482891 4382529 5093187 7828179 5177332 6000102 2723407 8445401 6008579 8388007 6786124 6568795 5168691 4610610 4057837 3672202 6969288 5210170 9858651 2638792 3181595 5363849 5676867 4300582 4387189 2512326 2406947 3303186 N-methylproline 886844 3904673 941400 1369255 1089583 1464153 2222745 271933 520407 1158074 943297 533124 2261790 2000065 3488187 428597 780351 296232 7114213 318587 4033511 1000800 1039955 304190 593945 1218220 2305809 2567918 417423 520178 550732 1443580 294811 5-methylthioribose** 373179 599360 519941 420232 450555 452396 434390 501664 483747 605446 387030 574321 551451 515275 434010 279509 278059 649490 922695 642813 570147 316082 595770 328576 633751 474576 392655 445802 604142 351510 305650 481789 433398 199469 347089 343274 274708 412906 betonicine 269273 140836.9 151815.6 118061.4 181317 118869 138031 580437.8 183399.8 440469.8 933663.1 392713.6 9030256.7 45389.1 13784.5 381256.2 518214.3 412407 583677.1 1031506.6 1309 53407.8 330709 1453668.3 133217.2 256738.6 7136.6 135907.3 292496.6 33470.6 6072 502211.8 64381.4 ergothioneine 768548 3296731 1537945 2614424 3015353 1854742 475608 9654322 1807888 4188837 3124741 728090 2377194 2030427 1514293 849922 517137 1220255 2244516 2750651 2965975 2373141 3065869 1432898 2044454 1135032 2300193 724148 2202932 1504715 253574 788637 971231 488646 2585382 166618 2467406 N-acetyl-3-methylhistidine* 8004953 2028901 11441176 988834 5790094 9799261 2975964 141753 2884633 11610453 7367335 7648981 147535 1020331 7572004 1299178 2299808 7701536 1477091 2973238 8461075 3461951 4661231 2477618 4405010 2319506 4207954 5987495 7732570 5689985 197486 1943005 4401906 1332942 3691099 89056 996149 1607972 5-(galactosylhydroxy)-L-lysine 163810 177675 146732 691742 189974 131399 148217 594059 230076 897607 691135 153480 710310 858493 785114 177343 101269 748823 202451 490239 682497 369610 179536 135487 581374 317063 991745 213283 273474 187972 80789 622701 197121 140997 104719 623018 296974 550286 cysteinylglycine disulfide* 10307202 12083361 14030612 7062565 11066704 8349247 6950369 5391069 8871006 7379363 7654185 9899593 8168264 5740459 9164980 5988685 5594551 6923972 15510624 10599069 10032216 8081658 10728814 7502406 8438104 10973959 6420498 6974057 11640132 6951513 7261951 6189025 7936256 6150571 6354787 6269561 5218612 6329266 ranitidine 3490034 argininate* 4415711 539090 435547 321729 907741 1206471 2823227 595569 702027 387547 1218249 2128512 608353 472668 312215 584693 427455 505636 455248 388275 498981 281985 311028 602417 327672 675422 242603 402157 75839 958151 213898 312831 2-oxoarginine* 2085561 678817 220635 546705 746658 1178029 781880 706154 241358 207564 742575 554997 158339 140863 461837 339882 202871 706226 162570 172700 134891 434430 520851 218863 83994 170636 577358 688980 457145 552401 218430 551799 357605 537589 336111 135773 209974 gabapentin 121905290 1-methyl-5-imidazoleacetate 3050737 1595609 4147310 287285 1496918 5775285 2060244 213795 1072487 3993371 2326916 2843463 218205 1848178 3920168 759739 1212979 5233192 1265347 3036978 2291602 2138402 2407979 916999 1765285 1156083 899885 2101947 2736393 1833066 228154 849856 1572808 844131 1515431 179756 638986 874306 S-methylcysteine sulfoxide 2664199 7360896 6870217 14760802 3493245 9458522 11717308 15986658 1761369 15475959 6128502 9822832 20185942 1471751 6729487 996678 1354237 1937753 17775765 6747100 2803982 7526171 3819255 2640613 4235979 2917216 2141735 6159663 11904248 2851484 12812314 4441812 1514755 1043993 715088 2699793 1400930 1095136 carboxyethyl-GABA 857628 508004 783389 1050311 965551 600745 804859 979507 927045 1422776 660558 802851 827868 1177319 1076470 1165748 602992 1000225 627769 775396 872499 495042 1316065 495970 747970 634731 1037796 971104 896701 747788 595322 723823 981352 612374 921305 786106 465865 583819 trimethylamine N-oxide 7055773 4151336 12564701 3170848 7118261 7570640 5448955 10983935 6837234 15464937 4268413 8070122 12775135 12275689 11419474 6980769 3466945 7747878 11389060 40986115 4212939 15443401 8030460 3780500 15457998 4560789 43901133 3550335 16623236 3387635 11940927 5158965 4779600 1171445 9319970 5701336 1043526 3518458 N6-methyllysine 11234466 15700443 65032330 55602389 10158702 6198002 1918636 46801688 72256546 49521985 27018637 4823575 70038228 73765896 4386778 8645065 6165123 63561986 80514268 8804009 65878806 5094729 3900591 3598953 10979803 43037405 6999373 33820978 18280109 3380884 2239359 9568966 4264926 4614050 9569084 8521713 59161727 2812898 equol glucuronide 95723 70348 45900 97126 98084 113550 69678 34552 52064 81281 88402 108940 76269 41255 45324 64906 81632 45161 32917 N-acetylcarnosine 196132 108763 247335 104611 170133 145153 213172 123182 82358 153739 83457 41004 30848 356183 266874 56972 167931 202528 118256 326732 48521 164505 236468 dimethyl sulfone 2193926 3488389 1905791 1495477 2185835 2057016 1013197 3225416 2402717 3772146 2147022 3366046 3083299 2089094 1617153 1273650 1234010 2470306 6498491 4989027 2291719 1098238 1046581 641503 759660 2432318 1314421 801213 1653755 1296465 845206 360479 618344 349998 629223 1348436 408274 187768 2-piperidinone 25085421 25650099 149460892 43729331 9527135 56394576 265490781 9865167 23508975 107189552 97197312 13115778 59452761 59149972 14794330 71934415 84034974 65780561 16369611 259666013 46657399 83779366 99430190 14233023 47698757 20648040 1835496 11647476 33910513 74139065 28209438 13564681 69297764 115274327 33636197 7843518 8258675 75064619 S-allylcysteine 104375 3273056 565989 283415 2180503 207390 344462 260643 458567 24247 245086 24734 17533 170828 738795 240817 163871 92011 422770 37819 675721 40900 2722512 73465 314138 126481 1237292 126873 2-aminoheptanoate 261422 273305 317441 155488 121634 241523 119397 48299 253494 162095 180304 255289 460126 481206 262729 332671 95589 189978 280116 355819 395214 197695 138011 68966 190009 188984 54225 302670 182013 87344 261076 109884 73215 128923 301389 84061 methionine sulfone 266415 295610 412691 303577 372302 152994 329919 691281 171937 403848 246317 498085 588968 239526 602708 142256 243509 489786 433878 320570 546072 371989 219818 343019 340469 241154 146395 216871 272721 169143 169305 276825 280478 179887 141580 614190 237005 182659 fructosyllysine 3997151 6109597 4637994 3435666 5086931 3979184 3627382 3468690 4003141 4207897 3991649 4603458 3396365 3862763 3608821 3000768 2941982 4335957 3366419 4193772 3292159 4368974 4086940 4095113 3404725 3896326 3348644 2702881 3530617 3252669 2487301 3233804 3467773 3299741 2741554 3715695 2756322 2865914 3-methylglutarylcarnitine (2) 1055142 456161 1019942 485721 927835 634138 346901 577016 792112 595765 541267 671207 478404 707787 521447 588935 407897 834255 443981 626845 596033 461276 361385 300134 644436 395641 463765 563018 827919 651698 221019 569155 755201 397270 467692 332607 179251 266968 C-glycosyltryptophan 9446317 5260074 7755496 7036568 7198934 5862681 5784302 5780254 11435686 7383288 4968580 5510748 6247741 7940778 7893268 8413106 3849734 11325706 6545522 7510401 5891839 5216857 6017740 5075830 4714910 5144624 10309338 7021972 7871631 7040742 3711717 5220870 5646201 6159512 4203544 5949535 2872308 3769598 N-acetylglucosamine/N-acetylgalactosamine 12673385 9887319 14043368 10236539 10453623 8772831 10343164 8930730 14697443 10969604 7914743 8579316 9235889 12199355 9345460 11069130 6496779 12833540 11387502 12054893 9304085 9723105 9209449 7646139 6235978 9811514 11469033 9704927 12160436 10019377 6572972 7668843 7721731 8489222 6140762 8788689 5139470 5868461 adipoylcarnitine (C6-DC) 52389 68113 67784 105449 37612 120163 49181 39587 52087 116007 132753 70645 97703 119286 96086 38000 51407 134425 50986 39456 118916 204330 27133 24149 39748 60695 pregabalin 75117177 methylsuccinoylcarnitine 1361126 388182 749146 622782 1187935 892174 585913 678871 979306 1005201 720663 820340 1333733 2424309 607211 1209364 411952 2292439 523829 1398598 831795 1009600 706274 736277 1478338 556976 1247069 1222564 1891168 1266318 431174 1744400 1428268 747445 593344 810107 307052 930828 succinylglutamine 944841 882948 1354167 929822 1021541 1000905 1071791 963059 1201470 797724 873416 1032584 583257 1267934 781311 1323327 790305 1407950 985688 1163852 962626 776522 920437 778557 873370 636186 1292337 742259 1251956 1101047 639162 645397 989815 876866 712878 610706 388928 465910 2'-O-methylcytidine 547930 1163333 1112654 731333 733949 717632 719315 522902 666177 578663 570337 523667 504083 598295 763876 709351 477640 530874 1133227 886809 712035 714297 445440 477920 403324 687434 430131 693931 753613 749575 439781 422213 545717 492777 275974 850930 329784 306183 gamma-glutamyl-alpha-lysine 636042.6 901797.4 839940.4 402502 508893 622267.2 620092.3 462305 387373.6 671849 584524 475437.8 438817 575066 601339 468136.1 338446.8 687388 433567.3 690930 584311 495060 733751.6 509281.9 621318 565762 475163 410592 658229.4 626555.7 452941.2 368687 560506.4 413145 485298 523632 332648 443517 N,N,N-trimethyl-5-aminovalerate 7620857 8218656 4004267 2975050 5104823 3724733 3566731 2717541 3971884 5669361 2950242 2229455 2272333 3338122 3934180 5583966 2104374 2808544 7484548 5217587 8144709 4394983 3319278 2565485 3402615 4319494 3148651 5544594 6663642 1954701 3391563 4426228 2965102 783066 3979081 2085612 2203658 1302872 (N(1) + N(8))-acetylspermidine 1689629 2594962 1378117 1388127 1527665 2223156 797399 851391 1798486 1128144 2845452 1190297 1689477 1383979 1258188 1121949 850331 1673978 1758321 1269627 1200412 1565597 955663 1148509 1155284 1247207 1370158 995438 1689150 900980 740329 1241447 1005792 841058 1247879 1669341 726058 559426 3-hydroxystachydrine* 1293274.9 5418558.8 330012 2484325.1 3575954 5948870.2 5914425.3 383659 862934 4822982.9 529950.5 1461073.9 11062021.7 4236754 14455195 111891.8 525447 119222.6 16937212.9 1518023.2 18338336.2 255725.1 796455.8 439946.7 1397604.4 491445.3 4030329.6 3229488.2 179006.6 84607.5 7897187.1 374120.5 616302.3 2538498.1 2556015.7 hydroxyasparagine** 395299 409204 504666 284777 422102 290650 213350 149053 226017 387336 406218 349782 365890 260237 432382 168996 204603 357318 520481 408951 353594 212349 436378 250601 413933 359197 218270 256240 434053 167583 253040 317130 242618 166506 292485 389096 167575 234577 N,N,N-trimethyl-alanylproline betaine (TMAP) 7480718 6069053 8324336 4892523 6469456 6470442 4527595 4039456 8975614 9359694 6703181 6589933 6784858 6653405 8635223 6131410 1275085 9159577 11787236 9766522 5716161 3188591 7230227 3754747 7726800 3619243 6570515 3746789 9836230 3836454 2522773 5265746 6692508 2586648 4500238 7096588 1844740 3875461 gamma-glutamylcitrulline* 75470 161214 89449 49569 63275 76759 36835 151289 95418 54807 50816 38403 45985 144660 108739 72220 99701 28342 56304 90919 84159 64526 65244 64652 46672 37800 diacetylspermidine* 1676088 2044510 1304322 1250826 1505997 1965646 1031215 1139701 2887026 910517 1796914 839361 1127289 1260943 883145 1443358 867716 1474541 1586329 997155 1251310 1142661 762612 740280 1084816 1027723 1555798 1355619 2406628 2123477 846219 1381824 752844 863351 859476 1393611 641421 450988 3-amino-2-piperidone 651035 737780 769998 433101 518763 366689 447167 535644 593749 672976 584960 849802 714235 539575 656355 681006 385803 465047 491927 533909 767145 637987 483230 460514 430444 364062 857901 596267 701540 1692446 411332 337767 434302 441542 428184 754322 332173 320633 N6,N6-dimethyllysine 1109747 15301111 12298365 15591815 16005669 14390632 10844000 14703504 13327055 14282161 17431711 12058839 10582060 8798459 7908759 N-acetyl-isoputreanine 8168457 6282357 6938458 6688212 6614755 2550042 3686797 6321815 8266485 7767850 5864036 5459417 5880752 7854737 5314265 6961283 3059685 7354320 5800626 6499452 5640554 3863268 4734782 3814234 4760581 3669508 7478717 6561967 8199319 6751108 2979048 4711289 4491520 4166619 4883185 5301399 2658661 2680124 N2-acetyl,N6-methyllysine 103323 262535 125049 90866 143730 301929 314887 38395 200419 175576 416727 144734 172582 217487 111466 178698 158099 55131 42173 53515 hydroxy-N6,N6,N6-trimethyllysine* 1756883 3211905 1424726 2843744 1002919 1217616 1281959 2770961 1948725 2952407 2486966 908096 3877349 6367426 2922431 1139265 882273 4212198 1053346 3757248 2888564 3399785 951317 1072605 2337628 2884995 4000009 767261 1479729 1550400 814011 2403001 1045773 1187344 732720 2932424 1568388 1908383 N,N-dimethyl-pro-pro 10527516 6580675 9681992 8403748 7236023 7217200 6757293 7354428 15001210 8863150 6364486 6512931 6709370 9192290 7974077 9172088 3925008 12671366 7439587 9476789 7574998 6938249 6194722 5343050 5657878 5950934 11667920 7904053 10341228 9482476 3942443 6269237 6577967 6153227 5134025 5946791 2883481 4550093 X-10457 1614060 847471 1245030 1279484 1432533 1075625 1091538 1150563 2504669 1123876 944073 1039238 874450 1404093 1198626 1549187 636978 2120921 1149450 1588555 1281336 950885 881028 824255 776871 1223235 2356044 1001749 1952443 1547484 709937 1194690 999760 1162983 650983 861088 460757 622385 X-11787 5720139 7019260 6589300 4004564 4623796 5930408 3443922 5129037 4132866 4569580 5492389 6358317 8048758 4871825 6091103 4672387 3431050 6180448 9333755 5771229 6562508 4633160 5498160 3633448 5000560 4823458 5177935 3805773 5949994 3531545 2876982 2969570 3699656 2902896 2685332 5183145 2154695 2333873 X-11795 2008879 3359975 2492881 1567812 1701512 923751 1252499 418713 955358 1581494 1620528 3041365 7754903 1567177 1038882 745204 1042686 465073 245679 5031525 2101048 939592 1222124 1573524 526523 789407 797680 2103012 1300045 1083946 1208263 1272766 534901 1373678 1108842 4850600 860055 475360 X-12100 622505 494834 594210 355370 480905 430773 262472 326105 337290 471331 413048 545651 471198 500362 612301 475986 186826 444556 499047 444728 540620 256228 367973 274135 396775 385811 441088 382782 621506 403550 296697 560676 337046 184430 220250 320978 159801 188567 X-12101 413384 1094490 455753 508259 610987 286514 381358 387377 460514 531569 249436 650391 1039728 567974 785665 605497 296421 421769 642120 930756 558486 557278 324266 335645 616857 539382 473459 338026 530328 424712 230055 848915 262711 230288 355657 469858 168049 170871 X-12127 79784 40412 40338 131984 96908 267202 110629 32285 114851 202035 X-12680 1248264 923199 1487864 654689 701282 549307 399107 380234 617346 889223 694034 819032 936353 544583 634213 448149 494480 924412 1197377 1192343 1402656 757698 532177 265177 452825 944293 824804 323730 928642 570209 414921 324377 805534 388828 369994 692834 198456 320512 X-12689 1776467 980438 1022134 1589200 1508646 1402040 1240479 1192014 2915613 2176396 970599 940273 1339481 2289888 1887200 1667285 888637 2292044 997522 1829003 1170686 1101618 1140865 1221836 1162827 1366137 2852183 1081001 1358739 1598395 730807 1230412 1147008 1359868 780904 605081 804574 722540 X-13684 119997 465041 136148 100006 120856 119905 142321 90432 138470 139544 116002 103749 76462 106216 103586 129485 100506 105068 116914 227740 146732 159186 103136 83410 113191 168735 105279 61914 141936 130097 79449 132237 127403 97337 39961 126551 60755 66754 X-14056 350469 974197 577522 665754 680467 457182 631726 481433 744011 742394 528997 439823 607001 699360 551317 604825 760884 675444 527167 670922 1514713 874034 690297 569831 697667 969508 713110 671273 809573 378335 404354 660446 344419 691483 378820 887202 496557 561074 X-16580 32364 88768 68063 58255 175996 50247 92163 78489 53465 41039 104629 72707 27191 67393 192559 124518 41066 140474 30713 157540 48462 67784 X-22162 701857 1336063 1234594 1088475 489585 1399186 1013061 1678967 665590 946062 1038718 1958870 2291990 1044112 1309936 925234 686956 1244026 1273553 1175810 1063233 918062 762295 613269 990231 785544 679294 976303 1309768 753750 532731 766004 879331 608336 740082 1324992 433414 443987 X-23583 1477731 932313 2894342 839618 3278803 3955672 4117471 5346680 2813783 1726238 1173615 5850643 1496613 443148 2441129 4219870 1251397 686692 4151415 906426 972721 497699 2573932 644524 939969 959726 2963778 1610934 779128 X-23587 265864 1128463 215286 740198 1707849 388693 879042 538105 177343 1235106 767614 2721131 1275101 907470 599712 523968 3039195 641013 899308 536945 797037 1165680 134372 1687448 394716 2353268 511817 490237 1285342 592085 723852 526179 X-23593 4883357 7299806 6328515 4454738 4526851 3966374 4775005 4970100 5697413 6834275 3543192 4910066 5836391 4914753 5064945 3123536 2470588 4231967 3987749 7295266 6408322 5617606 4511245 3817646 4211685 4887709 6204824 3096819 3540742 5002389 3753589 4748201 3429172 3920633 2811605 4382994 3581364 2972968 X-23639 1536428 8073679 1731461 3732747 2692481 1768763 1314817 4215910 1259256 1737585 1586873 4330942 3898521 1919163 1374556 774957 863322 3705977 1692918 1773453 5000574 1817640 803618 909913 1497627 1523541 1730610 1079593 2096122 1310553 898340 1800090 1577829 406156 1204599 4151515 715502 644418 X-23644 1031221 598024 1835498 5083919 1567286 2666095 273495 1813221 2223580 2382743 1267482 3742990 8299365 4786256 7067401 1425610 283019 4831776 4201143 4724267 12494496 8117732 1055780 1709126 973336 12585409 18364218 1191580 7215361 167923 2459853 733496 1835614 272448 2364460 X-23666 131278 71435 134047 71383 107692 157296 52740 224251 71809 73113 101993 110179 245947 71979 117232 80554 71918 159680 90413 62763 114255 64159 115742 128744 64166 63213 50444 89899 X-23739 1175986 675467 1167536 920265 638455 873962 729194 721811 1084307 1004255 761546 759884 697868 882229 609735 735708 512854 908723 754846 1304382 781131 793058 766029 503770 564592 653067 815467 785955 1029569 706197 571156 655010 730185 725638 610118 720753 520032 650956 X-24228 2571161 1667855 1698975 2273206 2383453 2069824 1894688 2269828 3600094 3308850 2083036 1751569 2480883 2916629 2790816 2735495 1171435 3343449 1988974 3002500 2352442 2077357 2126281 1589172 1479923 2120084 3765789 2437456 2600669 2157635 1253111 2024475 1921704 1773293 1384006 2264051 1054666 1476995 X-24408 243854 148243 250056 104131 114793 120708 79950 144207 135424 459349 149747 196813 120416 94122 169863 142984 60724 149110 197734 179447 116903 82994 151196 82369 166499 77903 94016 101873 208271 69467 49625 88420 97028 32514 88838 95656 68992 X-24411 970473 3343566 2756932 1285076 867150 806871 1129549 516900 1775373 1203543 862023 1669284 2699030 379467 867916 1780354 743103 1104323 1671065 955471 1790984 945435 536480 1238432 360209 359428 1492653 X-24422 343760 227731 424568 185216 294748 242060 169882 192773 308742 283361 170042 212107 267547 296412 260673 169080 120269 394214 314552 286791 220481 145957 263084 166800 244256 180252 216052 199428 275865 195636 172310 162160 212045 150125 150349 185667 76823 138742 X-24520 39447 85002 39307 47435 57684 104538 86116 65240 46361 74128 87516 78079 63246 62563 72247 62313 53020 75514 37614 46443 41105 81482 58479 63059 38890 59642 X-24728 253072 348017 513316 198685 216497 178625 160243 115669 194130 326183 215539 152047 205538 208730 299532 145352 94166 259942 229024 345077 248995 183884 299740 133190 159663 221382 250692 159753 326640 132940 170749 181286 104717 183606 142065 200638 71326 79659 X-24736 105775 170089 147577 236523 76072 933695 193947 360890 688886 110192 217459 279981 312897 90033 183380 208931 191542 44284 214369 84737 627531 X-25109 1055985 2432168 1148278 2019723 1932788 1122035 2456310 1419330 2852582 1791939 1730179 1135559 1377285 2256792 1083899 1818114 1687623 3259705 843299 2479083 1632812 2673618 1095428 1340999 982129 2936811 1903633 1484383 1415230 1886029 935334 1879290 955279 2287906 1063908 1534828 1809578 1534257 X-25217 744630 8425900 1776328 5150777 14624711 12393528 200468 15547861 603347 1021179 7653854 7138524 13389959 381583 2002169 888641 1286829 2028158 12089396 744157 405746 X-25271 2700636 753394 362028 1117655 423735 96624 3552269 1324683 518641 184561 123642 143206 1158508 51737 109590 623189 202496 185404 359990 64029 53190 X-25790 20931669 12021520 17391000 16367802 9774806 7709346 8396033 8111803 22638484 11253324 9862198 17155454 13616519 25259560 13566756 22947537 9448545 19431390 9594585 16686269 18136650 12507424 9416358 6527182 7547467 8894394 7560493 16953415 14191072 15947700 6266092 10122741 7210224 10940252 6751352 18368240 4865509 876908 X-25936 3775257 3328148 4016230 3888623 3258890 2727413 2935517 3348650 4504431 3839993 2583642 2791300 3194370 3976660 2808701 3025702 2084858 4276523 3139949 4226002 3575630 4000005 2702453 2107342 2360855 2465691 4047026 3316177 4447173 3200879 1840848 2732027 2356935 2823890 2438095 3715783 2010076 2163722 X-25983 236545 560763 222483 236176 359114 182258 327181 420545 355081 355166 188542 364570 436103 396427 356466 304353 351043 364004 166538 248766 276181 228775 158905 263063 248371 254982 530875 325598 124625 343896 236422 186668 304766 247182 183472 222236 175178 106226 X-26008 2181969 2117833 1366431 1420005 1707883 1723476 1580959 1882048 1748139 975976 1580132 2304529 1807319 1114529 1136959 825764 1064102 2606121 1540272 1648034 1645712 1221207 1056920 917865 1538631 1377361 1623006 1609415 1666756 1383541 1019468 949245 724447 1058658 1695219 1085051 581832 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CHEM_ID LIB_ID COMP_ID CHRO_LIB_ENTRY_ID SUPER_PATHWAY SUB_PATHWAY PATHWAY_SORTORDER INCHIKEY SMILES PLOT_NAME CAS CHEMSPIDER HMDB KEGG PUBCHEM S-1-pyrroline-5-carboxylate 35 400 42370 166164 Amino Acid Glutamate Metabolism 62 DWAKNKKXGALPNW-REWHXWOFAV OC(C1CCC=N1)=O S-1-pyrroline-5-carboxylate 2906-39-0 10140206 HMDB0001301 C04322 11966181 homocarnosine 41 400 1633 155434 Amino Acid Histidine Metabolism 85 CCLQKVKJOGVQLU-QMMMGPOBBT NCCCC(NC(CC1=CN=CN1)C(O)=O)=O homocarnosine 3650-73-5 8418848 HMDB0000745 C00884 89235,10243361 spermidine 50 400 485 155305 Amino Acid Polyamine Metabolism 545 ATHGHQPFGPMSJY-UHFFFAOYAK NCCCCNCCCN spermidine 124-20-9 1071 HMDB0001257 C00315 1102 1-methylnicotinamide 55 400 27665 155829 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4317 LDHMAVIPBRSVRG-UHFFFAOYAE C[N+]1=CC(C([NH-])=O)=CC=C1 1-methylnicotinamide 1005-24-9 8305504 HMDB0000699 C02918 457 kynurenate 98 400 1417 155363 Amino Acid Tryptophan Metabolism 272 HCZHHEIFKROPDY-UHFFFAOYAN OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1 kynurenate 492-27-3 3712 HMDB0000715 C01717 3845 5,6-dihydrothymine 158 400 1418 155364 Nucleotide Pyrimidine Metabolism, Thymine containing 4281 NBAKTGXDIBVZOO-UHFFFAOYAR O=C(NCC1C)NC1=O 5,6-dihydrothymine 696-04-8 84456 HMDB0000079 C00906 93556 hypoxanthine 171 400 3127 155485 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4121 FDGQSTZJBFJUBT-UHFFFAOYAJ O=C1C(N=CN2)=C2N=CN1 hypoxanthine 68-94-0 768 HMDB0000157 C00262 790,135398638 N6,N6,N6-trimethyllysine 189 400 1498 155380 Amino Acid Lysine Metabolism 116 MXNRLFUSFKVQSK-UHFFFAOYAO C[N+](C)(CCCCC(C([O-])=O)N)C N6,N6,N6-trimethyllysine 23284-33-5 140379 HMDB0001325 C03793 440120 N-acetylputrescine 192 400 37496 156406 Amino Acid Polyamine Metabolism 538 KLZGKIDSEJWEDW-UHFFFAOYAE CC(NCCCCN)=O N-acetylputrescine 18233-70-0 109095 HMDB0002064 C02714 122356 5-methylthioadenosine (MTA) 212 400 1419 155365 Amino Acid Polyamine Metabolism 556 WUUGFSXJNOTRMR-IOSLPCCCBD NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3 5-methylthioadenosine (MTA) 2457-80-9 388321 HMDB0001173 C00170 439176 N6-methyladenosine 213 400 37114 156329 Nucleotide Purine Metabolism, Adenine containing 4155 VQAYFKKCNSOZKM-IOSLPCCCBA OC(C1O)C(OC1CO)N(C=N2)C3=C2C(NC)=NC=N3 N6-methyladenosine 1867-73-8 92307 HMDB0004044 102175 arginine 231 400 1638 155435 Amino Acid Urea cycle; Arginine and Proline Metabolism 483 ODKSFYDXXFIFQN-UHFFFAOYAT N=C(N)NCCCC(N)C(O)=O arginine 1119-34-2 227 HMDB0000517 C00062 6322 argininosuccinate 232 400 15497 155552 Amino Acid Urea cycle; Arginine and Proline Metabolism 484 KDZOASGQNOPSCU-UHFFFAOYAF NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N argininosuccinate 156637-58-0 805 HMDB0000052 C03406 60150382 ascorbate (Vitamin C) 233 400 32354 155914 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4348 CIWBSHSKHKDKBQ-JLAZNSOCBT OCC(O)C1OC(C(O)=C1O)=O ascorbate (Vitamin C) 134-03-2 10189562 HMDB0000044 D00018,C00072 54670067 aspartate 234 400 443 155304 Amino Acid Alanine and Aspartate Metabolism 36 CKLJMWTZIZZHCS-REOHCLBHBW NC(C(O)=O)CC(O)=O aspartate 56-84-8 5745 HMDB0000191 C00049 5960 beta-alanine 244 400 55 155295 Nucleotide Pyrimidine Metabolism, Uracil containing 4240 UCMIRNVEIXFBKS-UHFFFAOYAL NCCC(O)=O beta-alanine 107-95-9,56-41-7 234 HMDB0000056 C00099 239 choline phosphate 267 400 34396 156099 Lipid Phospholipid Metabolism 2234 YHHSONZFOIEMCP-UHFFFAOYAD C[N+](C)(CCOP(O)([O-])=O)C phosphocholine 72556-74-2 119298 HMDB0001565 C00588 1014 creatinine 275 400 513 155307 Amino Acid Creatine Metabolism 529 DDRJAANPRJIHGJ-UHFFFAOYAV CN(C(N1)=N)CC1=O creatinine 60-27-5 568 HMDB0000562 C00791 588 cysteinylglycine 278 400 35637 156206 Amino Acid Glutathione Metabolism 576 ZUKPVRWZDMRIEO-UHFFFAOYAS NC(C(NCC(O)=O)=O)CS cysteinylglycine 19246-18-5 58762 HMDB0000078 C01419 439498 cystathionine 310 400 15705 155581 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 453 ILRYLPWNYFXEMH-UHFFFAOYAH OC(C(CCSCC(N)C(O)=O)N)=O cystathionine 535-34-2 811 HMDB0000099 C02291 439258 glycine 340 400 58 160611 Amino Acid Glycine, Serine and Threonine Metabolism 1 DHMQDGOQFOQNFH-UHFFFAOYAW NCC(O)=O glycine 56-40-6 730 HMDB0000123 C00037 750 histidine 355 400 59 155299 Amino Acid Histidine Metabolism 70 HNDVDQJCIGZPNO-UHFFFAOYAG NC(C(O)=O)CC1=CN=CN1 histidine 5934-29-2 752 HMDB0000177 C00135 6274 hypotaurine 358 400 590 155331 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 470 VVIUBCNYACGLLV-UHFFFAOYAM NCCS(O)=O hypotaurine 300-84-5 96959 HMDB0000965 C00519 107812 isoleucine 376 400 1125 155350 Amino Acid Leucine, Isoleucine and Valine Metabolism 385 AGPKZVBTJJNPAG-UHFFFAOYAW NC(C(O)=O)C(C)CC isoleucine 73-32-5 769 HMDB0000172 C06418,C00407,C16424 6306 citrulline 391 400 2132 155460 Amino Acid Urea cycle; Arginine and Proline Metabolism 492 RHGKLRLOHDJJDR-UHFFFAOYAQ NC(C(O)=O)CCCNC(N)=O citrulline 372-75-8 810 HMDB0000904 C00327 9750 leucine 397 400 60 155300 Amino Acid Leucine, Isoleucine and Valine Metabolism 332 O=C([C@H](CC(C)C)N)O leucine 61-90-5 HMDB0000687 C00123 6106 lysine 407 400 1301 155354 Amino Acid Lysine Metabolism 105 KDXKERNSBIXSRK-YFKPBYRVBE NC(C(O)=O)CCCCN lysine 56-87-1 5747 HMDB0003405 C00739,C00047 5962 ornithine 444 400 1493 155375 Amino Acid Urea cycle; Arginine and Proline Metabolism 487 AHLPHDHHMVZTML-BYPYZUCNBZ O=C(O)[C@@H](N)CCCN ornithine 3184-13-2 6026 HMDB0000214 C00077 6262 phenylalanine 460 400 64 155301 Amino Acid Phenylalanine Metabolism 140 COLNVLDHVKWLRT-QMMMGPOBBC NC(C(O)=O)CC1=CC=CC=C1 phenylalanine 63-91-2 5910 HMDB0000159 C00079 6140 phosphate 461 400 42109 156915 Energy Oxidative Phosphorylation 1469 NBIIXXVUZAFLBC-DFZHHIFOAA O=P(O)(O)O phosphate 7664-38-2 1032 HMDB0001429 C00009 1061 proline 480 400 1898 155455 Amino Acid Urea cycle; Arginine and Proline Metabolism 495 ONIBWKKTOPOVIA-BYPYZUCNBZ OC(C1CCCN1)=O proline 147-85-3 128566 HMDB0000162,HMDB0003411 C00148,C000763 8988,145742,614 pyridoxal 491 400 1651 155439 Cofactors and Vitamins Vitamin B6 Metabolism 4451 RADKZDMFGJYCBB-UHFFFAOYAP OC1=C(C)N=CC(CO)=C1C=O pyridoxal 65-22-5 1021 HMDB0001545 C00250 1050 serine 503 400 1648 155437 Amino Acid Glycine, Serine and Threonine Metabolism 10 MTCFGRXMJLQNBG-REOHCLBHBX OC([C@@H](N)CO)=O serine 56-45-1 5736 HMDB0000187 C00065 5951 urea 533 400 1670 155443 Amino Acid Urea cycle; Arginine and Proline Metabolism 485 XSQUKJJJFZCRTK-UHFFFAOYAF O=C(N)N urea 57-13-6 1143 HMDB0000294 C00086 1176 uridine 535 400 606 155339 Nucleotide Pyrimidine Metabolism, Uracil containing 4220 DRTQHJPVMGBUCF-XVFCMESIBG OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O uridine 58-96-8 5807 HMDB0000296 C00299 6029 glutamate 561 400 57 155297 Amino Acid Glutamate Metabolism 44 WHUUTDBJXJRKMK-UHFFFAOYAD O=C(O)[C@@H](N)CCC(O)=O glutamate 56-86-0 591 HMDB0000148 C00025,C00217 33032 glutamine 563 400 53 155293 Amino Acid Glutamate Metabolism 45 ZDXPYRJPNDTMRX-VKHMYHEABV OC([C@@H](N)CCC(N)=O)=O glutamine 56-85-9 5746 HMDB0000641 C00064 5961 threonine 564 400 1284 155352 Amino Acid Glycine, Serine and Threonine Metabolism 17 AYFVYJQAPQTCCC-GBXIJSLDBG N[C@H](C(O)=O)[C@H](O)C threonine 72-19-5 6051 HMDB0000167 C00188 6288 valine 566 400 1649 155438 Amino Acid Leucine, Isoleucine and Valine Metabolism 416 KZSNJWFQEVHDMF-BYPYZUCNBW N[C@H](C(O)=O)C(C)C valine 72-18-4 6050 HMDB0000883 C00183 6287 betaine 799 400 3141 155487 Amino Acid Glycine, Serine and Threonine Metabolism 7 KWIUHFFTVRNATP-UHFFFAOYAI O=C(C[N+](C)(C)C)[O-] betaine 107-43-7 19951173,242 HMDB0000043 C00719 247 cysteine 800 400 1868 155454 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 455 XUJNEKJLAYXESH-REOHCLBHBU SC[C@H](N)C(O)=O cysteine 56-89-3,52-90-4 5653 HMDB0000574 C00097 5862 dimethylglycine 806 400 5086 155492 Amino Acid Glycine, Serine and Threonine Metabolism 6 FFDGPVCHZBVARC-UHFFFAOYAX CN(C)CC(O)=O dimethylglycine 1118-68-9 653 HMDB0000092 C03626 673 alanine 811 400 1126 155351 Amino Acid Alanine and Aspartate Metabolism 29 QNAYBMKLOCPYGJ-REOHCLBHBS O=C(O)[C@@H](N)C alanine 56-41-7 5735 HMDB0000161 C00041 5950 tyrosine 815 400 1299 155353 Amino Acid Tyrosine Metabolism 162 OUYCCCASQSFEME-QMMMGPOBBZ N[C@@H](CC1=CC=C(O)C=C1)C(O)=O tyrosine 60-18-4 5833 HMDB0000158 C00082 6057 caffeine 849 400 569 155325 Xenobiotics Xanthine Metabolism 4591 RYYVLZVUVIJVGH-UHFFFAOYAW O=C(N(C)C1=C2N(C)C=N1)N(C)C2=O caffeine 58-08-2 2424 HMDB0001847 C07481 2519 adenine 880 400 554 155319 Nucleotide Purine Metabolism, Adenine containing 4148 GFFGJBXGBJISGV-UHFFFAOYAT NC1=NC=NC2=C1N=CN2 adenine 73-24-5 185 HMDB0000034 C00147 190 asparagine 917 400 512 155306 Amino Acid Alanine and Aspartate Metabolism 40 DCXYFEDJOCDNAF-REOHCLBHBD NC(C[C@H](N)C(O)=O)=O asparagine 70-47-3 6031 HMDB0000168 C00152 6267 picolinate 1022 400 1512 155387 Amino Acid Tryptophan Metabolism 282 SIOXPEMLGUPBBT-UHFFFAOYAC O=C(O)C1=NC=CC=C1 picolinate 98-98-6 993 HMDB0002243 C10164 1018 pipecolate 1025 400 1444 155369 Amino Acid Lysine Metabolism 131 OC(C1NCCCC1)=O pipecolate 4043-87-2 HMDB0000070 3-ureidopropionate 1053 400 3155 155489 Nucleotide Pyrimidine Metabolism, Uracil containing 4239 JSJWCHRYRHKBBW-UHFFFAOYAH OC(CCNC(N)=O)=O 3-ureidopropionate 462-88-4 109 HMDB0000026 C02642 111 guanosine 1099 400 1573 155411 Nucleotide Purine Metabolism, Guanine containing 4183 NYHBQMYGNKIUIF-UUOKFMHZBU O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1 guanosine 118-00-3 6544 HMDB0000133 C00387 6802 gamma-glutamyltyrosine 1102 400 2734 155471 Peptide Gamma-glutamyl Amino Acid 646 VVLXCWVSSLFQDS-QWRGUYRKBA OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamyltyrosine 7432-23-7 85142 HMDB0011741 94340 gamma-glutamylglutamine 1140 400 2730 155470 Peptide Gamma-glutamyl Amino Acid 635 JBFYFLXEJFQWMU-WDSKDSINBP O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylglutamine 10148-81-9 133013 HMDB0011738 C05283 150914 N-acetylglucosaminylasparagine 1215 400 48149 157725 Carbohydrate Aminosugar Metabolism 1431 YTTRPBWEMMPYSW-VFFCQLMOBE O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O N-acetylglucosaminylasparagine 2776-93-4 21403014 HMDB0000489 C04540 123826 acetoacetate 1218 400 33963 156059 Lipid Ketone Bodies 1937 WDJHALXBUFZDSR-UHFFFAOYAH O=C(CC(C)=O)O acetoacetate 3483-11-2 94 HMDB0000060 C00164 96 cys-gly, oxidized 1224 400 18368 155661 Amino Acid Glutathione Metabolism 578 KDJVKDYFFTWHBO-UHFFFAOYAK O=C(NCC(O)=O)C(N)CSSCC(N)C(NCC(O)=O)=O cys-gly, oxidized 7729-20-6 295316 333293 gamma-glutamylhistidine 1235 400 18245 155638 Peptide Gamma-glutamyl Amino Acid 637 PXVCMZCJAUJLJP-YUMQZZPRBD O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O gamma-glutamylhistidine 37460-15-4 5380197 HMDB0029151 7017195 N1-methyladenosine 1242 400 15650 155564 Nucleotide Purine Metabolism, Adenine containing 4154 QQBGTSSELNKRID-IOSLPCCCBM N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C 1-methyladenosine 15763-06-1 4573813 HMDB0003331 C02494 27476 choline 1256 400 15506 155556 Lipid Phospholipid Metabolism 2233 CRBHXDCYXIISFC-UHFFFAOYAW [O-]CC[N+](C)(C)C choline 67-48-1 149278 HMDB0000097 C00114 305 anthranilate 1258 400 4970 155491 Amino Acid Tryptophan Metabolism 275 RWZYAGGXGHYGMB-UHFFFAOYAS OC(C1=CC=CC=C1N)=O anthranilate 118-92-3 222 HMDB0001123 C00108 227 3-methoxytyrosine 1342 400 12017 155509 Amino Acid Tyrosine Metabolism 204 PFDUUKDQEHURQC-ZETCQYMHBZ COC1=C(O)C=CC(C[C@@H](C(O)=O)N)=C1 3-methoxytyrosine 300-48-1 8948 HMDB0001434 9307 carnitine 100000007 400 15500 155554 Lipid Carnitine Metabolism 1933 PHIQHXFUZVPYII-ZCFIWIBFBS [O-]C(C[C@@H](O)C[N+](C)(C)C)=O carnitine 461-05-2 10455 HMDB0000062 C00487,C00308 288 4-guanidinobutanoate 100000096 400 15681 155572 Amino Acid Guanidino and Acetamido Metabolism 563 TUHVEAJXIMEOSA-UHFFFAOYAM N=C(N)NCCCC(O)=O 4-guanidinobutanoate 463-003,463-00-3 486 HMDB0003464 C01035 500 2'-deoxycytidine 100000125 400 15949 155608 Nucleotide Pyrimidine Metabolism, Cytidine containing 4263 CKTSBUTUHBMZGZ-SHYZEUOFBO [H][C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(N)C=C2)=O)[H] 2'-deoxycytidine 951-77-9 13117 HMDB0000014 C00881 13711 glycerol 3-phosphate 100000258 400 43847 157058 Lipid Glycerolipid Metabolism 2843 AWUCVROLDVIAJX-UHFFFAOYAM O=P(O)(OCC(CO)O)O glycerol 3-phosphate 29849-82-9 734 HMDB0000126 C0093 754 imidazole lactate 100000263 400 15716 155583 Amino Acid Histidine Metabolism 83 ACZFBYCNAVEFLC-YFKPBYRVBI OC(C(O)=O)CC1=CN=CN1 imidazole lactate 14403-45-3 389128 HMDB0002320 C05568 793 kynurenine 100000265 400 15140 155539 Amino Acid Tryptophan Metabolism 267 YGPSJZOEDVAXAB-QMMMGPOBBJ N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O kynurenine 2922-83-0 141580 HMDB0000684 C00328 161166 theobromine 100000445 400 18392 155668 Xenobiotics Xanthine Metabolism 4593 YAPQBXQYLJRXSA-UHFFFAOYAW CN1C=NC(N(C(N2)=O)C)=C1C2=O theobromine 83-67-0 5236 HMDB0002825 C07480 5429 5-methylcytidine 100000763 400 22119 155786 Nucleotide Pyrimidine Metabolism, Cytidine containing 4256 ZAYHVCMSTBRABG-JXOAFFINBK O[C@H]1[C@@H](O)[C@H](N2C(N=C(N)C(C)=C2)=O)O[C@@H]1CO 5-methylcytidine 2140-61-6 83877 HMDB0000982 92918 acetylcarnitine (C2) 100000802 400 32198 155890 Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 1841 RDHQFKQIGNGIED-MRVPVSSYBU C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O acetylcarnitine (C2) 5080-50-2 5406074 HMDB0000201 C02571 7045767 homoarginine 100000961 400 22137 155792 Amino Acid Urea cycle; Arginine and Proline Metabolism 493 QUOGESRFPZDMMT-YFKPBYRVBD N[C@H](C(O)=O)CCCCNC(N)=N homoarginine 156-86-5 8732 HMDB0000670 C01924 9085 indoleacetate 100001034 400 27513 155821 Amino Acid Tryptophan Metabolism 299 SEOVTRFCIGRIMH-UHFFFAOYAT OC(CC1=CNC2=C1C=CC=C2)=O indoleacetate 6505-45-9 780 HMDB0000197 C00954 802 isobutyrylcarnitine (C4) 100001055 400 33441 156017 Amino Acid Leucine, Isoleucine and Valine Metabolism 426 CC(C)C(O[C@@H](CC([O-])=O)C[N+](C)(C)C)=O isobutyrylcarnitine (C4) 25518-49-4 HMDB0000736 168379 trigonelline (N'-methylnicotinate) 100001092 400 32401 155930 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4323 WWNNZCOKKKDOPX-UHFFFAOYAV C[N+]1=CC(C([O-])=O)=CC=C1 trigonelline (N'-methylnicotinate) 535-83-1 5369 HMDB0000875 C01004 5570 glutamate, gamma-methyl ester 100001103 400 33487 156024 Amino Acid Glutamate Metabolism 54 ZGEYCCHDTIDZAE-UHFFFAOYAN O=C(CCC(C(O)=O)N)OC glutamate, gamma-methyl ester 1499-55-4,1499-55-4 66546 HMDB0061715 68662 gamma-glutamylvaline 100001126 400 43829 157051 Peptide Gamma-glutamyl Amino Acid 647 SITLTJHOQZFJGG-UUEFVBAFBQ O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N gamma-glutamylvaline 2746-34-1 HMDB0011172 7015683 propionylcarnitine (C3) 100001162 400 32452 155955 Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1772 UFAHZIUFPNSHSL-UHFFFAOYAT [O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O propionylcarnitine (C3) 17298-37-2 96904 HMDB0000824 C03017 107738 pro-hydroxy-pro 100001167 400 35127 156146 Amino Acid Urea cycle; Arginine and Proline Metabolism 515 ONPXCLZMBSJLSP-ALKRTJFJBT OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O prolylhydroxyproline 18684-24-7 9847785 HMDB0006695 11902893 1,3-propanediol 100001175 400 45434 164212 Xenobiotics Chemical 6080 YPFDHNVEDLHUCE-UHFFFAOYAS OCCCO 1,3-propanediol 504-63-2 13839553 C02457 10442 1-methyl-4-imidazoleacetate 100001208 400 32350 155911 Amino Acid Histidine Metabolism 91 ZHCKPJGJQOPTLB-UHFFFAOYAW O=C(O)CC1=CN(C)C=N1 1-methyl-4-imidazoleacetate 2625-49-2 68319 HMDB0002820 C05828 75810 N-acetylglutamine 100001253 400 33943 156041 Amino Acid Glutamate Metabolism 48 KSMRODHGGIIXDV-YFKPBYRVBV OC([C@H](CCC(N)=O)NC(C)=O)=O N-acetylglutamine 2490-97-3 158492 HMDB0006029 C02716 182230 N-acetylasparagine 100001257 400 33942 156040 Amino Acid Alanine and Aspartate Metabolism 42 HXFOXFJUNFFYMO-BYPYZUCNBZ OC([C@@H](NC(C)=O)CC(N)=O)=O N-acetylasparagine 4033-40-3 90090 HMDB0006028 99715 gamma-glutamyl-epsilon-lysine 100001262 400 33934 156033 Peptide Gamma-glutamyl Amino Acid 641 JPKNLFVGUZRHOB-YUMQZZPRBM N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O gamma-glutamyl-epsilon-lysine 17105-15-6 5378717 HMDB0003869 7015685 N-acetylarginine 100001266 400 33953 156051 Amino Acid Urea cycle; Arginine and Proline Metabolism 499 SNEIUMQYRCDYCH-LURJTMIEBE O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N N-acetylarginine 155-84-0 60752 HMDB0004620 C02562 67427 stachydrine 100001296 400 34384 156088 Xenobiotics Food Component/Plant 5064 CMUNUTVVOOHQPW-LURJTMIEBI C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1 stachydrine 4136-37-2 103115 HMDB0004827 C10172 115244 hydroxybupropion 100001309 400 32882 155992 Xenobiotics Drug - Psychoactive 5862 RCOBKSKAZMVBHT-NCWAPJAIBS CC1[C@@](OCC(C)(C)N1)(O)[C@]2=CC(Cl)=CC=C2 hydroxybupropion 21403106 HMDB0012235 446 nicotinamide riboside 100001310 400 33013 155997 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4308 NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O nicotinamide riboside 1341-23-7 HMDB0000855 C03150 439924 gamma-glutamylmethionine 100001313 400 44872 157084 Peptide Gamma-glutamyl Amino Acid 642 RQNSKRXMANOPQY-BQBZGAKWBR O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylmethionine 17663-87-5 5373147 HMDB0029155 7009567 gamma-glutamylthreonine 100001314 400 33364 156009 Peptide Gamma-glutamyl Amino Acid 644 GWNXFCYUJXASDX-JUZNGCLZBW CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylthreonine 5652-48-2 21403107 HMDB0029159 76078708 isovalerylcarnitine (C5) 100001393 400 34407 156109 Amino Acid Leucine, Isoleucine and Valine Metabolism 354 IGQBPDJNUXPEMT-UHFFFAOYAB [O-]C(CC(C[N+](C)(C)C)OC(CC(C)C)=O)=O isovalerylcarnitine (C5) 31023-24-2 4932271 HMDB0000688 C20826 169235 7-methylxanthine 100001396 400 34390 156093 Xenobiotics Xanthine Metabolism 4603 PFWLFWPASULGAN-UHFFFAOYAY OC1=C(N2C)C(N=C2)=NC(O)=N1 7-methylxanthine 552-62-5 61660 HMDB0001991 C16353 68374 N1-methylinosine 100001409 400 48351 179271 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4127 WJNGQIYEQLPJMN-UHFFFAOYAL OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O N1-methylinosine 20245-33-4 513976 HMDB0002721 650095 N2,N2-dimethylguanosine 100001412 400 35137 156155 Nucleotide Purine Metabolism, Guanine containing 4193 RSPURTUNRHNVGF-IOSLPCCCBE O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1 N2,N2-dimethylguanosine 2140-67-2 83878 HMDB0004824 135501639 N6-carbamoylthreonyladenosine 100001415 400 35157 156161 Nucleotide Purine Metabolism, Adenine containing 4165 GYCVHQYQICRFAX-GQFURFNTBM OC(C)C(C(O)=O)NC(NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=O N6-carbamoylthreonyladenosine 24719-82-2 141829 HMDB0041623 161466 cysteine-glutathione disulfide 100001437 400 35159 161190 Amino Acid Glutathione Metabolism 573 BNRXZEPOHPEEAS-UHFFFAOYAL NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O cysteine-glutathione disulfide 13081-14-6 3455404 HMDB0000656 R00900 3080690 7-methylguanine 100001456 400 35114 156140 Nucleotide Purine Metabolism, Guanine containing 4187 FZWGECJQACGGTI-UHFFFAOYAT O=C1C(N2C)=C(N=C2)N=C(N)N1 7-methylguanine 578-76-7 10883 HMDB0000897 C02242 135398679 3-methylcytidine 100001466 400 35132 156151 Nucleotide Pyrimidine Metabolism, Cytidine containing 4255 BWXZYULEOLQCKN-NNRPTJCQBK O[C@]([C@@]1(O)[H])([C@](O[C@](CO)1[H])([H])N2C=CC(N(C)C2=O)=N)[H] 3-methylcytidine 21028-20-6 9164190 HMDB0240577 14237477 gamma-glutamylisoleucine* 100001485 400 34456 156123 Peptide Gamma-glutamyl Amino Acid 638 SNCKGJWJABDZHI-SIPWABPFBP CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylisoleucine* 21403145 HMDB0011170 22885096 gamma-glutamyl-2-aminobutyrate 100001502 400 37092 156314 Peptide Gamma-glutamyl Amino Acid 650 FUZOZPRKGAXGOB-UHFFFAOYAE O=C(O)C(CCC(NC(CC)C(O)=O)=O)N gamma-glutamyl-2-aminobutyrate 16869-42-4 21403151 4-hydroxybutyrate (GHB) 100001507 400 34585 156126 Lipid Fatty Acid, Monohydroxy 1958 SJZRECIVHVDYJC-UHFFFAOYAR OC(CCCO)=O 4-hydroxybutyrate (GHB) 502-85-2 9984 HMDB0000710 C00989 10413 malonylcarnitine 100001526 400 37059 156288 Lipid Fatty Acid Synthesis 1472 ZGNBLKBZJBJFDG-UHFFFAOYAY O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C malonylcarnitine 853728-01-5 21403153 HMDB0002095 22833583 lidocaine 100001538 400 35661 156219 Xenobiotics Drug - Analgesics, Anesthetics 5422 NNJVILVZKWQKPM-UHFFFAOYAR CC1=CC=CC(C)=C1NC(CN(CC)CC)=O lidocaine 137-58-6 3548 HMDB0014426 D00358 3676 N-ethylglycinexylidide 100001539 400 33080 156000 Xenobiotics Drug - Analgesics, Anesthetics 5423 WRMRXPASUROZGT-UHFFFAOYAO CC1=CC=CC(C)=C1NC(CNCC)=O N-ethylglycinexylidide 7728-40-7 22824 HMDB0060656 C16561 24415 glutamine_degradant* 100001540 400 46225 157124 Partially Characterized Molecules Partially Characterized Molecules 6453 NPWMTBZSRRLQNJ-UHFFFAOYAH O=C(CCC1N)NC1=O glutamine_degradant* 2353-44-8 homostachydrine* 100001550 400 33009 155996 Xenobiotics Food Component/Plant 4934 XULZWQRXYTVUTE-ZETCQYMHBF C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O homostachydrine* 1195-94-4 390180 HMDB0033433 C08283 441447 glutarylcarnitine (C5-DC) 100001593 400 44664 157075 Amino Acid Lysine Metabolism 127 NXJAXUYOQLTISD-UHFFFAOYAA [O-]C(CC(C[N+](C)(C)C)OC(CCCC(O)=O)=O)=O glutarylcarnitine (C5-DC) 102636-82-8 21403175 HMDB0013130 71317118 beta-hydroxyisovaleroylcarnitine 100001594 400 35433 156184 Amino Acid Leucine, Isoleucine and Valine Metabolism 364 IGLHHSKNBDXCEY-UHFFFAOYAG [O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O beta-hydroxyisovaleroylcarnitine 99159-87-2 21403176 tiglylcarnitine (C5:1-DC) 100001597 400 35428 156182 Amino Acid Leucine, Isoleucine and Valine Metabolism 400 WURBQCVBQNMUQT-RMKNXTFCBN [O-]C(CC(C[N+](C)(C)C)OC(/C(C)=C/C)=O)=O tiglyl carnitine (C5) 64191-86-2 17216200 HMDB0002366 22833596 N-acetyl-aspartyl-glutamate (NAAG) 100001612 400 35665 156223 Amino Acid Glutamate Metabolism 55 OPVPGKGADVGKTG-UHFFFAOYAF CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O N-acetyl-aspartyl-glutamate (NAAG) 3106-85-2 5065 HMDB0001067 C12270 188803 glycerophosphoethanolamine 100001620 400 37455 156380 Lipid Phospholipid Metabolism 2241 JZNWSCPGTDBMEW-UHFFFAOYAI O=P(OCCN)(O)OCC(CO)O glycerophosphoethanolamine 33049-08-0 110410 HMDB0000114 C01233 123874 deoxycarnitine 100001662 400 36747 156251 Lipid Carnitine Metabolism 1932 JHPNVNIEXXLNTR-UHFFFAOYAL C[N+](C)(C)CCCC([O-])=O deoxycarnitine 6249-56-5 705 HMDB0001161 C01181 22620 1-ribosyl-imidazoleacetate* 100001668 400 61868 218616 Amino Acid Histidine Metabolism 96 AHPWEWASPTZMEK-UHFFFAOYAY OCC(O1)C(O)C(O)C1N2C=NC(CC(O)=O)=C2 1-ribosyl-imidazoleacetate* 29605-99-0 4292299 HMDB0002331 C05131 440569 tryptophan betaine 100001743 400 37097 156317 Amino Acid Tryptophan Metabolism 264 AOHCBEAZXHZMOR-ZDUSSCGKBF O=C([O-])[C@@H]([N@+](C)(C)C)CC1=CNC2=C1C=CC=C2 tryptophan betaine 20671-76-5 390633 HMDB0061115 C09213 442106 dimethylarginine (SDMA + ADMA) 100001810 400 36808 156271 Amino Acid Urea cycle; Arginine and Proline Metabolism 498 YDGMGEXADBMOMJ-LURJTMIEBT N[C@@H](CCCNC(N(C)C)=N)C(O)=O dimethylarginine (ADMA + SDMA) 102783-24-4 110375 HMDB0003334,HMDB0001539 C21189,C03626 123831,169148 cyclo(leu-pro) 100001925 400 37104 156323 Peptide Dipeptide 762 SZJNCZMRZAUNQT-IUCAKERBBA O=C(N[C@H]1CC(C)C)[C@H]2N(CCC2)C1=O cyclo(leu-pro) 2873-36-1 5428292 HMDB0034276 7074739 succinylcarnitine (C4-DC) 100001948 400 37058 156287 Energy TCA Cycle 1448 [O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O succinylcarnitine (C4-DC) 256928-74-2 28639166 HMDB0061717 71464481 N-methylproline 100001956 400 37431 156358 Amino Acid Urea cycle; Arginine and Proline Metabolism 518 CWLQUGTUXBXTLF-UHFFFAOYAJ O=C(O)C1N(C)CCC1 N-methylproline 475-11-6 541 HMDB0094696 643474 5-methylthioribose** 100002103 400 62100 218945 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 447 OLVVOVIFTBSBBH-UHFFFAOYAD OC1C(O)C(O)C(CSC)O1 5-methylthioribose** 23656-67-9 480 HMDB0001087 6419710 betonicine 100002153 400 38100 156425 Xenobiotics Food Component/Plant 4800 MUNWAHDYFVYIKH-RITPCOANBW O[C@H]1C[N+](C)(C)[C@H]([C@@]([O-])=O)C1 betonicine 515-25-3 144333 HMDB0029412 C08269 164642 ergothioneine 100002154 400 37459 156384 Xenobiotics Food Component/Plant 4894 SSISHJJTAXXQAX-UHFFFAOYAO S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1 ergothioneine 58511-63-0 2297320 HMDB0003045 C05570 5351619 N-acetyl-3-methylhistidine* 100002204 400 43256 156988 Amino Acid Histidine Metabolism 75 FKTXRTPBUWLETL-UHFFFAOYAZ O=C(O)C(NC(C)=O)CC1=CN=CN1C N-acetyl-3-methylhistidine* 37841-04-6 19993498 HMDB0240341 193270 5-(galactosylhydroxy)-L-lysine 100002462 400 43582 208402 Amino Acid Lysine Metabolism 120 O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN 5-(galactosylhydroxy)-L-lysine 32448-36-5 66995551 cysteinylglycine disulfide* 100002466 400 62103 218949 Amino Acid Glutathione Metabolism 577 ZHRLECIZINSPKL-AKGZTFGVBW OC(CNC(C(N)CSSC[C@@H](C(O)=O)N)=O)=O cysteinylglycine disulfide* 70555-24-7 17215992 HMDB0000709 22833544 ranitidine 100002735 400 38595 156522 Xenobiotics Drug - Gastrointestinal 5741 VMXUWOKSQNHOCA-UKTHLTGXBF [O-][N+](/C=C(NC)/NCCSCC1=CC=C(CN(C)C)O1)=O ranitidine 66357-59-3 2272523 HMDB0001930 D00422 3001055 argininate* 100002769 400 57461 211115 Amino Acid Urea cycle; Arginine and Proline Metabolism 522 BMFMQGXDDJALKQ-BYPYZUCNBB N=C(N)NCCC[C@H](O)C(O)=O argininate* 157-07-3 140984 HMDB0003148 160437 2-oxoarginine* 100002784 400 55072 208196 Amino Acid Urea cycle; Arginine and Proline Metabolism 491 ARBHXJXXVVHMET-UHFFFAOYAC OC(C(CCC/N=C(N)/N)=O)=O 2-oxoarginine* 3715-10-4 542 HMDB0004225 C03771 558 gabapentin 100002806 400 38686 156568 Xenobiotics Drug - Neurological 5830 UGJMXCAKCUNAIE-UHFFFAOYAG NCC1(CCCCC1)CC(O)=O gabapentin 60142-96-3 3328 HMDB0005015 D00332 3446 1-methyl-5-imidazoleacetate 100002910 400 62946 220814 Amino Acid Histidine Metabolism 92 UJCGYTCAMOHYCG-UHFFFAOYAA O=C(O)CC1=CN=CN1C 1-methyl-5-imidazoleacetate 4200-48-0 4954265 HMDB04988 6451814 S-methylcysteine sulfoxide 100002927 400 43378 211502 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 458 4000 NC(CS(C)=O)C(O)=O S-methylcysteine sulfoxide 6853-87-8 74136 HMDB0029432 82142 carboxyethyl-GABA 100003260 400 40007 161438 Amino Acid Glutamate Metabolism 58 SRGQUICKDUQCKO-UHFFFAOYAD O=C(CCCNCCC(O)=O)O carboxyethyl-GABA 4386-03-2 2474 HMDB0002201 2572 trimethylamine N-oxide 100003397 400 40406 156717 Lipid Phospholipid Metabolism 2244 UYPYRKYUKCHHIB-UHFFFAOYAU C[N+](C)([O-])C trimethylamine N-oxide 1184-78-7 1113 HMDB0000925 C01104 1145 N6-methyllysine 100003415 400 62860 220638 Amino Acid Lysine Metabolism 114 PQNASZJZHFPQLE-LURJTMIEBL O=C([C@H](CCCCNC)N)O N6-methyllysine 1188-07-4 144469 HMDB0002038 C02728 164795 equol glucuronide 100003895 400 41948 156872 Xenobiotics Food Component/Plant 4892 OC1=CC=C(C2CC3=C(C=C(C=C3)O[C@H]4[C@@H](O)[C@@H](O)[C@H](O)C(C(O)=O)O4)OC2)C=C1 equol glucuronide 46781484 N-acetylcarnosine 100004046 400 43488 157016 Amino Acid Histidine Metabolism 86 BKAYIFDRRZZKNF-VIFPVBQEBE OC([C@H](CC1=CN=CN1)NC(CCNC(C)=O)=O)=O N-acetylcarnosine 56353-15-2 8079136 HMDB0012881 9903482 dimethyl sulfone 100004284 400 43424 157011 Xenobiotics Chemical 6153 HHVIBTZHLRERCL-UHFFFAOYAG CS(C)(=O)=O dimethyl sulfone 67-71-0 5978 HMDB0004983 C11142 6213 2-piperidinone 100004295 400 43400 157005 Xenobiotics Food Component/Plant 4637 XUWHAWMETYGRKB-UHFFFAOYAE O=C1CCCCN1 2-piperidinone 675-20-7 12144 HMDB0011749 12665 S-allylcysteine 100004509 400 43239 156985 Xenobiotics Food Component/Plant 5045 ZFAHNWWNDFHPOH-UHFFFAOYAF OC(C(CSCC=C)N)=O S-allylcysteine 21593-77-1 88744 HMDB0034323 98280 2-aminoheptanoate 100004542 400 43761 157045 Lipid Fatty Acid, Amino 1751 RDFMDVXONNIGBC-UHFFFAOYAG OC(C(CCCCC)N([H])[H])=O 2-aminoheptanoate 1115-90-8 198338 HMDB0094649 227939 methionine sulfone 100004635 400 44878 157087 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 439 UCUNFLYVYCGDHP-UHFFFAOYAG O=S(C)(CCC(N)C(O)=O)=O methionine sulfone 820-10-0 63154 HMDB0062174 69961 fructosyllysine 100005373 400 46227 221883 Amino Acid Lysine Metabolism 121 BFSYFTQDGRDJNV-QCNRFFRDBO OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O fructosyllysine 21291-40-7 110281 HMDB0034879 9839580 3-methylglutarylcarnitine (2) 100005850 400 46548 157257 Amino Acid Leucine, Isoleucine and Valine Metabolism 375 HFCPFJNSBPQJDP-UHFFFAOYAE [O-]C(CC(C[N+](C)(C)C)OC(CC(C)CC(O)=O)=O)=O 3-methylglutarylcarnitine (2) 113619 HMDB0000552 128145 C-glycosyltryptophan 100006379 400 48782 157831 Amino Acid Tryptophan Metabolism 261 CPXSBHKDEPPWIX-RAYCSJGIBM N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13 C-glycosyltryptophan 180509-18-6 9157171 HMDB0240296 10981970 N-acetylglucosamine/N-acetylgalactosamine 100006435 400 46539 166536 Carbohydrate Aminosugar Metabolism 1434 O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O N-acetylglucosamine/N-acetylgalactosamine HMDB0000212,HMDB0000215 C01074 439174,84265 adipoylcarnitine (C6-DC) 100006614 400 52988 166228 Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 1908 BSVHAXJKBCWVDA-UHFFFAOYAF [O-]C(CC(OC(CCCCC(O)=O)=O)C[N+](C)(C)C)=O adipoylcarnitine (C6-DC) 28540385 HMDB0061677 71296139 pregabalin 100008943 400 52913 166168 Xenobiotics Drug - Neurological 5847 AYXYPKUFHZROOJ-UHFFFAOYAW CC(C)CC(CN)CC(O)=O pregabalin 148553-50-8 3902475 HMDB0014375 5486971 methylsuccinoylcarnitine 100009275 400 53031 166248 Amino Acid Leucine, Isoleucine and Valine Metabolism 411 [O-]C(CC(C[N+](C)(C)C)OC(CC(C(O)=O)C)=O)=O methylsuccinoylcarnitine succinylglutamine 100010853 400 55014 208462 Amino Acid Glutamate Metabolism 66 O=C(N[C@@H](CCC(N)=O)C(O)=O)CCC(O)=O succinylglutamine 2'-O-methylcytidine 100010895 400 57554 211532 Nucleotide Pyrimidine Metabolism, Cytidine containing 4265 RFCQJGFZUQFYRF-ZOQUXTDFBZ O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO 2'-O-methylcytidine 2140-72-9 133067 150971 gamma-glutamyl-alpha-lysine 100010901 400 55015 208464 Peptide Gamma-glutamyl Amino Acid 640 LNLLNTMHVMIMOG-YUMQZZPRBS O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O gamma-glutamyl-alpha-lysine 58747 65254 N,N,N-trimethyl-5-aminovalerate 100015962 400 57687 213101 Amino Acid Lysine Metabolism 138 CDLVFVFTRQPQFU-UHFFFAOYAF C[N+](C)(C)CCCCC([O-])=O N,N,N-trimethyl-5-aminovalerate 34236878 14274897 (N(1) + N(8))-acetylspermidine 100016038 400 57814 213597 Amino Acid Polyamine Metabolism 550 CC(NCCCNCCCCN)=O (N(1) + N(8))-acetylspermidine HMDB0002189,HMDB0001276 C01029,C00612 496,123689 3-hydroxystachydrine* 100020203 400 62062 218866 Xenobiotics Food Component/Plant 5065 DJMIFDZBCUUQJN-NTSWFWBYBE O[C@@H]1[C@H](C([O-])=O)[N+](C)(C)CC1 3-hydroxystachydrine* 391002 C10151 46173781 hydroxyasparagine** 100020205 400 62060 218876 Amino Acid Alanine and Aspartate Metabolism 43 ZBYVTTSIVDYQSO-REOHCLBHBO O=C(O)[C@@H](N)CC(NO)=O hydroxyasparagine** 88149 HMDB32332 C20631 15991574 N,N,N-trimethyl-alanylproline betaine (TMAP) 100020217 400 62947 220818 Amino Acid Urea cycle; Arginine and Proline Metabolism 519 O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O N,N,N-trimethyl-alanylproline betaine (TMAP) HMDB0240365 gamma-glutamylcitrulline* 100020241 400 62104 218950 Peptide Gamma-glutamyl Amino Acid 649 NC(C(O)=O)CCC(NC(CCCNC(N)=O)C(O)=O)=O gamma-glutamylcitrulline* diacetylspermidine* 100020242 400 62105 218951 Amino Acid Polyamine Metabolism 549 SKQLBVJMDVTJMX-UHFFFAOYAM CC(N(C(C)=O)CCCCNCCCN)=O diacetylspermidine* 25944163 HMDB0002172 C03413 132680 3-amino-2-piperidone 100020361 400 62853 220624 Amino Acid Urea cycle; Arginine and Proline Metabolism 489 YCCMTCQQDULIFE-UHFFFAOYAX NC1CCCNC1=O 3-amino-2-piperidone 1892-22-4 4371576 HMDB0000323 5200225 N6,N6-dimethyllysine 100020417 400 62862 220645 Amino Acid Lysine Metabolism 115 XXEWFEBMSGLYBY-ZETCQYMHBT OC([C@@H](N)CCCCN(C)C)=O N6,N6-dimethyllysine 2259-86-1 167778 HMDB0013287 C05545 193344 N-acetyl-isoputreanine 100020487 400 62309 219289 Amino Acid Polyamine Metabolism 544 O=C(C)NCCCNCCCC(O)=O N-acetyl-isoputreanine 131802901 N2-acetyl,N6-methyllysine 100020546 400 62954 220835 Amino Acid Lysine Metabolism 109 OC([C@@H](NC(C)=O)CCCCNC)=O N2-acetyl,N6-methyllysine hydroxy-N6,N6,N6-trimethyllysine* 100021123 400 62959 220848 Amino Acid Lysine Metabolism 117 [O-]C([C@@H](N)C(O)CCC[N+](C)(C)C)=O hydroxy-N6,N6,N6-trimethyllysine* N,N-dimethyl-pro-pro 100022041 400 64571 238237 Peptide Modified Peptides 1219 O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C N,N-dimethyl-pro-pro X-10457 999910457 400 47581 157489 X-10457 X-11787 999911787 400 33132 156002 X-11787 X-11795 999911795 400 33140 156004 X-11795 X-12100 999912100 400 47687 157560 X-12100 X-12101 999912101 400 47642 157543 X-12101 X-12127 999912127 400 47702 157574 X-12127 X-12680 999912680 400 47437 157418 X-12680 X-12689 999912689 400 47719 157589 X-12689 X-13684 999913684 400 47790 157611 X-13684 X-14056 999914056 400 46632 157266 X-14056 X-16580 999916580 400 47804 157625 X-16580 X-22162 999922162 400 47417 157401 X-22162 X-23583 999923583 400 49459 161121 X-23583 X-23587 999923587 400 49463 161125 X-23587 X-23593 999923593 400 49469 161131 X-23593 X-23639 999923639 400 49515 161179 X-23639 X-23644 999923644 400 49521 161202 X-23644 X-23666 999923666 400 49543 161234 X-23666 X-23739 999923739 400 49637 161456 X-23739 X-24228 999924228 400 52265 164286 X-24228 X-24408 999924408 400 52637 165390 X-24408 X-24411 999924411 400 52640 165393 X-24411 X-24422 999924422 400 52636 165389 X-24422 X-24520 999924520 400 52841 165686 X-24520 X-24728 999924728 400 53157 166544 X-24728 X-24736 999924736 400 53172 166597 X-24736 X-25109 999925109 400 61682 217977 X-25109 X-25217 999925217 400 62403 219550 X-25217 X-25271 999925271 400 62500 219782 X-25271 X-25790 999925790 400 63560 222789 X-25790 X-25936 999925936 400 63840 223405 X-25936 X-25983 999925983 400 63973 224190 X-25983 X-26008 999926008 400 64007 233006 X-26008 METABOLITES_END #END