#METABOLOMICS WORKBENCH ngrayson_20240112_105546 DATATRACK_ID:4568 STUDY_ID:ST003178 ANALYSIS_ID:AN005220 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 HILIC (LC/MS Polar Neg) CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:SOLVENT_A 15% water/5% methanol/80% acetonitrile; 10 mM ammonium formate, (effective pH CH:SOLVENT_A 10.16 with NH4OH) CH:SOLVENT_B 50% water/50% acetonitrile; 10 mM ammonium formate, (effective pH 10.60 with CH:SOLVENT_B NH4OH) CH:FLOW_GRADIENT Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50% CH:FLOW_GRADIENT B to 95% B in 2 minutes. CH:FLOW_RATE 0.50 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 NEGATIVE MS:MS_COMMENTS Metabolon (LC/MS Polar) #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 alpha-ketoglutarate 5778996 4677522 6477110 4609890 6253245 5762750 4622603 3740769 7041079 5604385 4148388 6055157 5231368 7950957 5545226 7326356 5273421 6610428 5688706 4419096 6528737 5684177 5533357 4209813 4882317 6454463 5921535 4908662 6571472 5506520 5298746 5384098 4034919 5343725 4634548 5176900 4132680 3448057 3-hydroxyisobutyrate 20779020 45300113 34031970 20428966 30023854 24760221 26363628 23529751 29774218 33360630 25573506 19658878 24212307 36912880 34099061 27810199 23556226 27273781 32981707 27082985 23828915 25183240 27261227 26124107 25893540 19919831 29226742 21280576 29630809 22969441 21442861 21489282 18905461 17553055 20282871 16904307 12029554 17025273 3-hydroxy-3-methylglutarate 27049697 25975610 26187656 26128546 26648839 37562373 34106883 20752421 41914692 34542923 30171578 33290111 28369042 37251379 32012392 23128383 25543554 37804891 24102237 35750800 27874137 23407368 32839148 22656655 33336533 20000896 32954782 21947030 24402407 35720874 21039723 14207808 27378415 34301361 26067958 27684650 18050008 17594010 succinate 45961296 51805464 38397412 28556259 37632520 40241294 46789285 45222240 75572884 40722579 36824963 34249812 34868498 47046510 23865164 29076759 31804117 41472987 53204495 45051866 47859516 39801660 71257081 32273576 35735099 47442544 35831518 27979549 45225233 34606921 31054824 52108927 38369714 24436747 40360212 35451992 32967136 28824322 3-hydroxybutyrate (BHBA) 11965026 10446105 13301527 9244982 8758204 8893576 4595297 14594412 4798960 10637682 5650089 10056097 8766808 10128723 12644122 12023822 4837275 9856787 9407207 12132792 7268539 8084596 4969788 5397380 10102977 8416522 4464114 3835231 20583368 4262023 9135061 39636981 4911035 3764699 6060171 5338568 11912271 2919623 gluconate 14650407 8427105 14972243 11974754 13287953 9024034 10232398 11585431 19099725 14883315 10279151 10695385 13488011 18019360 10334242 12097474 6978895 19212508 11780789 16021564 11609421 11140117 9740224 8011404 9897892 10727620 14913571 10192768 12854170 10355863 7655798 8292498 8835434 8652983 6707600 11257308 4209665 6377133 inosine 1822016 2938694 2085337 2087208 2549923 2095238 2325216 1528376 2290752 1633657 2193548 2254968 1671693 2144983 1639564 2117699 1447197 2751779 2495186 2173231 2165791 2133311 1689398 1852875 1899575 2315409 1904092 1390680 2987644 2198163 1530981 1776122 1643632 1505265 1794016 1742123 761922 1258012 myo-inositol 188490567 227129304 127433188 165855584 245586076 173367016 191158850 275597523 240988795 208091464 141858291 177091735 223982685 244629607 194427244 123239698 152615820 190584412 218246566 188863326 203883910 193043669 152485138 150408279 149474642 193517373 190447991 171720950 201387788 198146179 144553833 160421168 140174062 115388982 165513529 197666170 114004908 105415980 saccharopine 493556 353577 296525 406895 294202 275828 204209 539323 475673 233337 191899 208459 395683 369973 350846 162775 428548 166736 319282 284457 320617 360633 253242 266512 305514 573766 263906 427999 340634 191275 337429 246463 332405 170028 226353 202351 122807 malate 14261336 17379660 17131752 11372319 19100356 18964587 19098152 14533492 17813963 16990009 11512463 11948610 12763679 19825552 20237123 12238849 15547076 14556645 19001805 13762750 20287907 14995141 17394432 15672287 13366111 17938311 19349327 13002165 19162620 13471335 13418000 8308123 9408098 8851320 11025112 13034778 12212460 8357915 methionine 1800270 3177159 2051972 1875231 2533481 2281711 2196509 1622951 2411058 2457286 2790319 2449809 1173111 1845527 1895247 3008465 1323343 2254397 3182103 2472359 2803667 2707004 2093326 1925761 1982236 1985252 1727503 2034726 3432470 1909304 1600387 1545178 2332020 1920665 1801875 1682211 1618711 1328971 orotate 3130396 3265495 2014537 2217540 2672017 1530398 1428059 2819598 2941374 1763537 1535883 1536887 2115872 3181203 1086914 2777601 1369507 2225449 963924 1789451 3055706 2292312 834599 1153710 1219092 975840 2229438 2089659 2446123 1581669 689831 744373 1187075 1250003 1311134 1968895 926283 793820 lactate 3821072302 5229386379 4396167442 3440774157 4772038014 3600387531 3680547101 3271949529 4946139980 4667525977 3416489324 3914107151 4319220099 5318898799 4074814538 3849163477 3899461017 4616252366 5085855394 3842097247 4715355662 4222458386 4298152209 3295989847 3762168633 4176810141 4173785296 3395967283 4200977579 3753371491 3487501907 3420624730 3090796852 3432966954 3255917034 3298241204 2755786814 2683618322 salicylate 1863162 592180 895383 260436 370011 554313 327170 729044 1231543 1185593 265576 195311 244727 493314 398875 397343 304344 707035 251393 158738 548753 394857 199858 321829 538681 35513277 205217 556857 578193 taurine 10859863 15192182 8806437 12899619 14603762 8948337 10629225 10094711 9768109 8953835 8915874 14296644 13340638 10431308 11588470 12982048 9201828 10870338 11085617 9185987 17459873 13438477 9322576 10114818 10050755 12463812 17990444 8390677 14746605 10386106 8195896 10937489 8055657 7512762 7628796 10290205 8094286 5549387 glucose 2484423941 2935638878 2658945891 1887874249 2657946615 2350728809 2430910832 1985819479 2847592157 2276284318 2310370662 2287283998 2096119718 2692716612 2055694575 2084886449 2400799416 2487328605 2877060348 2763075765 2229472671 2360946336 2514815243 2077152857 2274401343 2513929894 2118738385 2015697648 2373360111 2279786652 2155557201 2074268722 1957789649 1996804694 2120763013 2011304326 1963311283 1761596435 alpha-ketobutyrate 2366959 3122698 3285340 731685 4040106 1972095 1704347 2436395 1073790 1823738 1888148 1699700 1652098 2219876 7882477 2314493 1052971 3162146 2518753 1468467 2832395 1963460 2546462 1480033 2695865 1272435 2456700 1295014 2369773 1084149 2831227 1991123 886484 2443551 2550750 2995274 517774 1445093 mannose 19824215 21965721 20482396 13946836 20473263 17781634 12325786 15059949 14388763 15138311 21608150 19265509 14995327 22624783 15427153 18629400 14911781 19949437 17566345 19962839 13225481 17560365 13068199 17134567 21589863 24460511 13220316 7876868 17073154 13573419 14295571 18433657 15142033 16261149 17720050 13901950 19779225 14050337 malonate 99350878 39432846 85939828 73903742 81585646 83287214 65789063 49971686 60196323 77466856 90845364 84907020 74847395 76620112 79048925 57098331 67746923 82586171 79681548 66598596 77752653 64484448 82811123 70956272 74963619 63606189 65463227 70698699 95558569 54589721 64861807 70284738 67112737 74963408 80916623 86144940 50091916 62913417 pseudouridine 6632470 5325168 7793465 4429088 5148701 5804613 4889045 4396754 6406200 5561262 4791326 6029687 6249792 6462528 5600328 4990348 2873792 5856844 7195559 6956749 5881261 4931528 5238803 4214976 4204512 4589043 5469378 5445302 6506587 5329145 2906376 5024691 4711856 4062899 3962637 6057232 2631284 3155025 pyruvate 51737398 96371120 100225642 32796581 63414786 52206546 30808391 28274775 47881370 77809128 47713509 45362819 49691318 91100757 65216805 101921128 35463529 68621153 72629786 38474637 71665473 93311908 54828521 38589186 67503479 50787531 48356108 41708283 77855078 66499553 52540973 41162803 36144672 71087133 65853435 40679278 32700841 26170505 arabinose 11147621 5955986 9388987 8414743 10423406 11051657 9667608 8250701 16252977 11733751 7053332 6621190 9116149 13273125 7897124 10738613 6994586 12914452 9478483 12814597 8225561 8759650 9729068 7056199 6235098 7719072 8685942 7064104 11347662 10569163 6375081 7318919 8064898 9036028 7176065 8767304 5633489 6361618 fructose 140225799 138093654 214150650 115601772 139387095 148783120 114320947 98040576 148322988 157687858 184371884 146028108 138403853 126448985 95015176 101722588 104144127 135534377 221643418 193457798 131280267 136995466 169806019 114465171 120796668 190316437 91357659 100417795 132906493 89931586 152401473 119768529 90056871 118886172 139583280 156038415 102171158 131434451 ribose 366831 175999 272285 233937 184434 177195 119462 169673 123950 298756 221009 353007 376176 203972 173338 173402 260833 250400 208294 261906 129872 187924 94393 196853 sucrose 241866 197427 121847 285712 224607 316463 240282 237369 277822 197529 392414 430137 471953 222643 209138 allantoin 1910504 1103276 2546278 832152 1210449 1763372 644609 816874 1458727 1962463 1085543 1127758 1633027 824061 1622580 1304463 546915 1380493 2563697 1977314 1629795 780697 1183311 648059 1037134 913308 1649974 1237823 1644390 649040 588582 734629 816470 755644 932321 1415352 347216 803537 pantothenate 2215557 2834801 2950019 1652993 3384301 1780366 1722903 5663318 1703451 2020306 3527657 3503854 3632397 1976587 3323815 1421426 1835317 9072490 2483087 2189965 2054626 1853374 2314525 1621707 4069524 1761632 14224406 2210751 2419952 3834994 1072091 2176606 4477431 1272436 1064972 2510016 806528 3341603 phosphoethanolamine 1968251 751509 1601179 1032235 1006105 1575974 1149398 1463983 1590988 1442147 2245022 1438102 1167578 1061034 1082592 1010233 2128501 1850116 1974715 3349894 1474441 1219880 2019008 1036862 2527063 1747366 863033 972018 1538468 1234696 1233676 1154269 1509130 1437355 1303951 1490346 1444520 1210045 glycerate 292599827 420285010 315440294 278763334 381811017 277403898 290758552 321680533 453919884 304645940 312411659 300106330 299602505 363666725 256443624 205439945 346031631 414174714 392206797 383523044 327953105 287345623 360557467 299010488 281575317 377816913 331523637 302651478 366737555 301976918 283775014 286226532 260409856 223528081 216929027 302731662 260815506 276072837 4-acetamidobutanoate 5020803 5162451 3762517 3981744 4645258 3327645 3097389 5378802 5830122 4978884 4000306 5307375 4268642 6404758 3870626 5054718 3089069 5387433 2236902 3635109 4302283 3303551 2384856 2967261 3401997 2409499 6160085 3802621 4579233 4649131 2121210 1725626 3454084 2187574 2871549 3722299 1768197 1498374 N-acetylneuraminate 35798471 16821855 30663059 28117745 24202683 27166943 27475168 23872000 57895006 26327767 20295645 20108864 22295929 31982060 26051804 36355078 15767552 42576450 24935128 32363065 23094042 25842818 20540119 19784794 15822882 23523641 46638962 26964298 36744740 33941823 14277489 22671358 20686473 28005139 14292208 23468607 12021035 15001122 isocitrate 20194442 17487552 7813787 12508124 7470248 2649872 1710461 7073900 14485458 9934494 8264417 5511527 9558925 7785359 7468330 7701128 14140714 10991373 3955338 15157098 2683373 7218747 7876052 6262213 3779786 18657926 992595 1811602 4245306 3591081 3442751 4255008 14502317 918829 1859963 ethylmalonate 41408523 32993313 44007116 24090378 27117035 27936279 25236531 20844161 51995101 44398080 39446803 27619787 58520821 76525683 29029222 29370601 18328205 27711528 26467442 30488364 27577042 41878406 48507212 23381335 27292082 38035008 37879498 32380810 48857906 32348095 24555093 97788421 28151739 31684350 22974106 24848125 18662348 16347631 methionine sulfoxide 655387 1103855 473822 668589 605838 675031 1005732 694673 994808 516310 872498 913669 451513 422128 401750 353072 428929 617257 1323319 1149559 825648 590612 760730 681118 446316 836497 627854 717011 970838 450039 468875 549457 279535 119775 336185 607073 587896 467223 creatine phosphate 742992 280232 1046823 450494 879978 721868 547021 587658 725133 700001 976744 792993 488559 449724 671038 436788 832663 769098 1341209 1081622 711108 768436 1849674 313977 1782428 1105931 500233 325558 661000 466237 811488 440485 939263 630011 416464 621105 402130 475529 glucuronate 3539193 1826553 4605821 3482556 3125436 2491336 2195743 3015351 5225480 2702438 2375237 2700446 3143058 2917054 3282668 2709634 1678267 4024077 3487890 3480854 3153049 2944647 2495760 2094077 2554807 3327226 5574576 2980791 3975549 2856637 2107653 2417406 2976908 2059392 2341347 3152684 1445346 1713715 N-acetylglutamate 853953 1704253 804195 956908 1320184 1249546 2185965 1354445 2515120 1723994 775481 1187203 1463215 2231035 1361779 1807010 1432186 1439235 669751 1100542 1565753 2036308 905515 1220064 1273539 902937 2560539 1221755 834433 2046161 802123 769315 1161392 1395572 845487 799537 1224867 472748 ribitol 2070679 1067532 1938326 1640486 2013537 1767842 2387702 1913921 1837344 1835576 1340568 1616184 1743879 2037919 1967985 2193302 1933129 1670846 2007747 1731475 1795507 2461305 1904720 2122814 2272319 2644679 1955765 1851038 2394639 1863773 2454941 1650041 2126654 2-isopropylmalate 959309 949254 346643 884805 453597 322861 1201544 690295 697779 531065 585354 503833 613764 540885 1244444 865878 358824 463686 726460 549062 610930 858812 872089 404249 814846 459578 602900 321691 418644 155816 392439 646327 quinate 15082936 24348695 2060277 26637579 47133614 5042351 22748889 4355392 2458537 1283569 47849988 7921619 3201754 790977 1789494 6518301 18892891 269490 11349847 1526329 2924803 22704779 1258456 2594580 31946720 5246581 386357 18572713 235731 11033331 12891071 104771 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 135386 149664 174235 102740 141045 130358 134957 243454 106862 83041 97109 137179 138138 94694 125129 135370 141615 166442 117408 144597 164452 61252 125367 175061 109892 178856 104106 103999 133901 109645 73883 85517 maleate 1675412 1837015 1661255 1603462 2706413 570744 1048404 1979394 2496708 1923657 1319134 2520754 2167701 2388962 1988395 1961419 4783265 3210879 1898717 2320983 1756119 1296788 1346698 1674746 1338259 2782630 1928927 1437823 1687912 1648145 1427282 1764751 2034365 1099099 1092306 1816944 884762 848218 N-acetylaspartate (NAA) 21218480 39466718 15542630 15372840 29173903 20618219 36490713 29802768 35049255 31345594 14985102 23111379 27012935 45415363 31427662 27534893 33699599 23916973 11446692 13281675 26666371 19040445 19271900 19142551 22620113 15476014 44893125 28338512 15441513 35990783 19553206 11340316 19998417 17802272 15459885 11636826 19881386 8737882 erythritol 16335843 10452796 22831894 13497415 15631206 12471639 13773651 11178013 20254982 20736708 15743724 14002302 15839499 14770044 13406418 13986594 7671101 16441827 14939142 19002851 14747587 11885200 16899134 9592494 9970550 14310645 46876167 11440503 18798167 10870157 15071001 9675039 9085935 12556256 11444508 16836789 7721918 8817463 3-methyl-2-oxobutyrate 24672449 39327097 30270808 18306315 28605795 23949485 20883557 18048711 25166122 23358347 21661290 18635591 20057626 26563032 32821945 20387836 19239527 21477696 31192799 27823900 22172100 23820197 23034465 19355646 20344033 23574565 24653329 15183595 23992124 23531439 18405324 15293113 14364280 18335469 18619045 15614802 13137851 18256266 citramalate 37700563 98851985 56878360 40463088 65438635 25515107 29196414 30900074 96870412 58010730 40771154 41402723 42282949 41351071 32135104 24533003 39269290 75911861 80073423 47060968 61818468 39454917 54580719 42016830 65216394 76314500 59436728 53881339 67825492 57114300 40952202 38122003 34535078 24383352 37373504 43628737 36731565 35337030 N-acetylglycine 10243194 8224558 14740302 8582142 10571252 10573203 7828941 19596127 9410792 7860408 6082263 19418876 6224000 10000155 5553391 5186721 5057512 9814260 5860926 8075494 12286929 7760405 4729342 6235641 5425689 4955857 8501815 7546453 18670434 6982866 3875392 16053569 8711648 5224902 4919501 7227593 6074188 4181660 ribonate 267162852 96369846 225707370 216754071 192274253 138665584 113443925 188627569 409742020 297911933 165908251 213932431 222971989 256671832 145260629 183576632 124683056 296228302 104870802 290846854 215986642 234803327 178183802 138801737 171606270 218469039 265929441 205474502 252335879 249780329 176289276 159814098 183708795 98881295 165187635 147616888 71528326 94706286 threonate 1948412101 2093196312 1798623497 1813822639 2154269844 2061223634 1967104893 1854374049 2406667259 2027858418 1839939012 1970732658 1967379927 1723184439 1932952579 1140913618 1664775311 2079640134 2357217093 2011613311 2066125563 1558375412 2303798866 1880384164 1829773538 1914969986 2124898489 2015847110 2188033684 2254646006 1664863447 1561343548 1732440590 1116445349 1491910290 1704654993 1425411698 1538799873 galactonate 10821965 7873680 13749977 8869529 10370358 10997253 10174770 8803911 13674216 15855101 6497850 8847931 9666916 12791281 8648703 12347893 5777458 15122291 7566784 14950393 11403728 11004508 9512028 6557412 7471668 10125811 16251395 13631521 15627777 7675726 6115320 5956757 7395497 7179745 6523707 9311438 2104206 5016503 pyridoxate 335587 320573 277316 312086 328170 335160 249710 664295 187204 311577 207212 574272 356181 218748 199508 208889 247877 537965 162674 193716 251311 169144 164796 157321 230878 79091 1202184 1523545 233325 320010 84947 126721 646202 159583 265997 2-hydroxyadipate 1141149 3311303 1375505 999811 3185222 1267486 2301252 1890770 2014042 2572434 4550222 3266621 1196210 2113445 2155904 1653280 2984483 4486560 979301 4441792 1685818 4541920 1728718 2648697 2120913 1389144 2503688 1525467 1993964 2352083 2393939 1126578 1697044 4153265 1971936 3386260 1585611 1573616 N-acetylthreonine 50275621 30623398 44005017 36411429 39651284 37496436 33808250 35427131 61332194 37079359 28855497 31615090 32300736 45443509 32705552 38268109 21273357 46416377 29035608 42082838 35733180 37722402 27374175 26231227 23886160 31190272 51504969 33464993 46793610 43994820 21613922 27229322 27403588 32807530 23556354 32740811 18147176 19449335 alpha-hydroxyisovalerate 68845328 160244285 172828739 93532173 105365487 172738861 79886374 100528490 203681740 121430450 149595713 97650997 74008060 147872851 143366953 112746451 88696668 106036985 200441240 178221637 66781183 94835786 65816279 82864292 113611116 85819186 37949417 38605157 136552292 94860317 78723065 86057192 61600951 56772191 45115251 68372618 75204514 106967945 erythronate* 1837243247 1183276020 1911019576 1495102000 1554870096 1496633366 1407394651 1338478791 2146820513 1705102057 1321464215 1384657018 1430757739 1783728534 1563695125 1692832313 1088910737 1895537935 1496853566 1663431396 1481829610 1399981711 1370873897 1293080288 1079566831 1391252631 1847835908 1454687306 1924158916 1629513702 1268714696 1302616061 1253702273 1422074379 1151636273 1408605290 895443177 1011714031 5-acetylamino-6-amino-3-methyluracil 881011 2712164 568897 837326 3065100 811334 199018 4012310 284025 329188 326400 210756 843182 1483900 3022867 2497425 2586685 903773 1153101 893702 818299 orotidine 2232774 1009296 1829024 1597467 1666450 1494484 1123609 1274186 2161821 1434885 1333304 1401905 1566977 1802960 1183390 1740501 806837 2042278 1499325 2041845 1264950 1447886 880649 1031471 1154485 1060701 1550047 1525555 1145301 1098165 720126 633869 1083890 1077216 1109795 1306259 810832 833977 gulonate* 61301131 28083959 54012675 29809117 38929771 45204749 38980239 30724970 91982021 44683594 29364226 35072588 35787128 34266751 33696433 44047366 22837398 42789863 30570369 54073097 29741838 41112994 34463989 30315060 22515003 41650408 46513253 37677131 52848683 45842713 23482308 36562913 34487365 29359837 26083768 31019975 14030592 18690453 glycerophosphoinositol* 3997646 1740967 3944654 2889749 3968198 3024313 3119382 3026671 4276363 3115028 2226424 2751581 3111146 3153083 2603371 3471413 1582020 4035109 2849583 3478278 3252596 3689659 2496458 2113706 1868698 3406849 3795752 2899237 3996161 4038552 1860004 2670496 2483656 2960970 1917785 2824747 1368123 1508187 3,4-dihydroxybutyrate 1630362 1186282 1212270 1154078 1785919 1292097 1662389 1335836 1518791 1120215 1535566 1120104 1036017 1268141 1922122 1332233 1091597 2504451 1809167 1627715 1462549 1161033 1962448 1072587 1007232 1542716 808379 797200 1247965 1821886 1724461 1363511 1357714 1052750 1203519 1121127 1869787 1041176 mannitol/sorbitol 101525123 64639683 119833320 81479288 92394903 84142282 65665480 71394914 117057840 105913786 94511571 84157972 102152500 91141388 70224459 89718355 50588781 91151674 91463875 112180507 84187618 76977467 87933325 65083545 64767575 91153495 81915899 74191781 93189672 61246782 77511159 65247270 61813650 72944667 75802691 97877970 49839851 59650672 N-acetylserine 173102305 123806789 137664394 134469268 138254966 141388709 132975239 136132782 223676317 146467291 115006702 113853309 121924063 161534030 121304654 156369169 84459465 162518952 101849078 140558487 132245384 153007073 99315522 104406350 90189304 102135779 184186310 131431702 175201474 174926518 72933396 107479573 107526782 135853980 86202808 115124986 72987716 72552192 chiro-inositol 855509 394513 646157 1241581 2078412 641602 1585938 2016155 3270065 236437 315373 793684 657870 968988 2-hydroxyglutarate 5670548 8325190 3840554 5381850 7212717 4699971 3675546 5346804 5272035 6314792 4120442 13324277 7398892 7660296 7040921 4098234 5096974 7957456 4535882 5774781 5414886 4853740 3829743 3283750 6418055 4160964 9500714 3857608 8103075 5673960 3352312 3497028 5829473 2949637 4107084 4603589 4290064 2755038 2S,3R-dihydroxybutyrate 36149266 27324384 41268957 22786448 54496802 29555182 36493795 35847957 55110611 34147844 28326431 31015926 28593800 44865691 52651710 30264354 12730921 39472998 31683412 39761302 28208092 27936572 19131917 32008399 43305754 23493524 31441788 33920736 54143156 26126203 20894353 49968374 28461950 31700715 30812595 30185217 12383840 14982559 2R,3R-dihydroxybutyrate 32760137 35022203 43821853 22445513 23922083 23011523 20804223 24124895 41458042 40440293 26323775 31824039 20461047 40459098 33091257 22355765 12229488 31996561 35775579 25801218 22490815 28694157 18352354 19181103 33185969 29736588 28578850 32382684 28012112 28571544 18788897 14512849 18686964 22269226 16555390 32341931 14660060 18288032 alpha-ketoglutaramate* 54762869 39398739 53128117 46581635 43436449 39223394 35781132 42041722 49636116 48840267 30036472 41429460 40493551 54799874 33351607 58423318 27624688 43370689 34590271 39223354 45184822 32590708 30277757 33154292 31265166 24845296 47642899 53997978 52101026 35691102 23707113 32773154 34231568 41070999 42157108 40464227 29207397 26516813 2,3-dihydroxyisovalerate 1597558 502968 897453 475283 539543 348223 418322 836759 349659 786756 205886 747026 1186133 389938 1134226 488929 482133 390855 742284 1251739 735820 399371 449858 326398 111898 341711 1063223 553044 814312 494531 303679 436166 210535 468940 1142594 234848 3-methylglutaconate 517691 447694 560579 508370 546566 675344 644720 404316 662419 658836 517323 570955 550529 660010 654043 494895 477321 747236 506554 550316 514023 404831 627461 424885 599918 360570 562606 388462 505221 593392 447934 262207 552563 622024 456443 438458 348368 329666 mannonate* 33065516 18274881 37224679 25615341 32295263 27881889 28455512 23428318 40313458 38873050 26913560 28013072 26262820 33219455 25654322 25304348 13301671 46440807 27885808 37914527 26181784 27936410 24053111 21363173 25426574 30004542 30649203 22230145 40422183 23406052 16041185 26098947 25995472 22774298 18452373 23704573 13609003 13709840 dimethylmalonic acid 676585 724857 281269 508040 601826 1000753 555381 663071 276629 274283 417030 810494 478656 909934 647665 489501 492632 504306 271932 196313 342627 369402 574264 499094 423177 479429 514503 302804 methyl glucopyranoside (alpha + beta) 208819 983707 219257 183462 154319 10539311 162839 1860477 109631 272901 818719 172973 406118 96961 230875 133251 482659 230243 195833 2-keto-3-deoxy-gluconate 892198 282324 1392580 865820 696338 731271 1091582 1337811 1079021 857715 1030686 933854 1013729 742368 2084474 1041198 980340 1057285 653826 887638 680894 656075 966773 1340561 308527 681823 622693 572398 1258545 425825 443249 arabonate/xylonate 367154300 121056660 236293621 343697774 247886757 320932213 264738507 299777082 657953603 490766403 186040381 343352628 309580189 399934332 232685681 462872048 142682366 390204471 202314746 486580490 304822362 344592947 267383779 149961471 257035571 296870272 312065453 325817807 345871710 464487947 229842663 202294336 316561907 153003580 278904341 179361163 93005324 173627818 acesulfame 726661 178103 123562 114629 216865 160262 arabitol/xylitol 38244878 22700520 33882616 36210739 27901996 30471600 20378971 34051816 48099518 37312533 26517722 25489476 32443511 42262001 29131510 38762201 16397232 47897384 23590759 40048583 30194617 23978421 26888701 18437981 21740234 23890223 38164199 25385756 39824814 30694057 14551768 20573021 23255869 22501801 19157039 32090789 12394401 19022611 citraconate/glutaconate 1637244 1830362 1404114 2640054 988783 2711997 1912588 1262839 1155498 2366621 2540360 723888 890549 616713 908906 1757445 1731786 864603 2061403 742596 1348116 1948798 2549712 1317713 747480 2952573 1095329 1109492 1731397 1127387 1525830 720015 919689 2-hydroxybutyrate/2-hydroxyisobutyrate 28337059 19301849 23768507 13660875 58349654 30079386 17428399 26885856 21100797 27030730 15370896 34879451 25236526 24165930 82138457 30022554 28439854 24443319 27643817 41056089 46539037 28081781 23846453 29356709 53334766 33856286 12528069 23373128 24138873 32943706 59741317 36604392 10203024 33569399 32580054 8531774 22649528 19029267 lyxonate 19298353 11464187 21750192 24080520 34135434 25253980 28179920 24503081 18550344 22072252 16634745 18750712 27973878 23820569 25277918 9037015 9386769 25495938 19371757 19908306 25378550 13330829 27262303 18194392 13600380 14156480 17560270 19741028 28849900 15268294 14142333 15846924 11168340 9646948 10549353 21682009 7916020 15538340 ascorbic acid 3-sulfate* 267008 221924 287075 260174 240411 390546 190468 93650 163672 84293 254993 151373 247224 102590 168889 182883 239311 196204 81878 72147 2,6-dihydroxybenzoic acid 59317 85406 66737 59432 159020 412997 121537 406167 266176 175150 31910 45873 123942 157750 pentose acid* 1596964 728646 1794919 820029 1367085 1314803 394291 3241553 1295244 1961470 371605 838838 3427751 968539 1138749 2138806 1337986 1424421 1337237 1297800 1151628 509396 814293 1419846 1712216 1878744 458914 434128 1046040 152930 3237736 N-acetyl-2-aminoadipate 2725851 1626821 2884074 1917488 2939134 2395309 2091435 2378349 3407716 2486424 1653184 2457915 2017869 3060838 2205747 2979150 2335198 3356826 1558241 3279799 2658721 2769185 2365841 2520036 2486023 2191271 3641150 2218876 2398863 3227468 2202865 1477277 1812029 2150051 1998564 1294511 1979098 1299050 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 alpha-ketoglutarate 93 305 528 146398 Energy TCA Cycle 1446 KPGXRSRHYNQIFN-UHFFFAOYAN O=C(C(O)=O)CCC(O)=O alpha-ketoglutarate 328-50-7,22202-68-2,305-72-6 50 HMDB0000208 C00026 51 3-hydroxyisobutyrate 111 305 1549 147711 Amino Acid Leucine, Isoleucine and Valine Metabolism 428 DBXBTMSZEOQQDU-REWHXWOFAW CC(C(O)=O)CO 3-hydroxyisobutyrate 2068-83-9 10140307 HMDB0000023,HMDB0000336 C01188,C06001 11966314 3-hydroxy-3-methylglutarate 112 305 531 146400 Lipid Mevalonate Metabolism 3176 NPOAOTPXWNWTSH-NUQVWONBAH CC(CC(O)=O)(CC(O)=O)O 3-hydroxy-3-methylglutarate 503-49-1 4573695 HMDB0000355 C03761 1662,5459993 succinate 252 305 1437 147106 Energy TCA Cycle 1449 KDYFGRWQOYBRFD-UHFFFAOYAC OC(CCC(O)=O)=O succinate 110-15-6 1078 HMDB0000254 C00042 1110 3-hydroxybutyrate (BHBA) 254 305 542 145710 Lipid Ketone Bodies 1939 WHBMMWSBFZVSSR-UHFFFAOYAO CC(O)CC(O)=O 3-hydroxybutyrate (BHBA) 625-72-9 428 HMDB0000442,HMDB0000357,HMDB0000011 C03197,C01089 94318,441,92135 gluconate 338 305 587 147098 Xenobiotics Food Component/Plant 4806 RGHNJXZEOKUKBD-SQOUGZDYBY OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O gluconate 527-07-1 10240 HMDB0000625 C00257 10690,3085666 inosine 361 305 1123 147707 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4120 UGQMRVRMYYASKQ-DGPXGRDGBU O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O inosine 58-63-9 21241953 HMDB0000195 C00294 6021 myo-inositol 363 305 1124 145716 Lipid Inositol Metabolism 2202 CDAISMWEOUEBRE-GPIVLXJGBG O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O myo-inositol 87-89-8 10239179 HMDB0000211 C00137 892 saccharopine 392 305 1495 145728 Amino Acid Lysine Metabolism 122 ZDGJAHTZVHVLOT-YUMQZZPRBV NC(C(O)=O)CCCCNC(C(O)=O)CCC(O)=O saccharopine 997-68-2 141086 HMDB0000279 C00449 160556 malate 409 305 1303 145720 Energy TCA Cycle 1452 BJEPYKJPYRNKOW-UHFFFAOYAM OC(C(O)=O)CC(O)=O malate 6915-15-7 510 HMDB0031518,HMDB0000156,HMDB0000744 C00149,C00711,C00497 525 methionine 415 305 1302 145718 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 434 FFEARJCKVFRZRR-BYPYZUCNBW CSCCC(N)C(O)=O methionine 63-68-3 5907 HMDB0000696 C00073 6137 orotate 445 305 1505 146440 Nucleotide Pyrimidine Metabolism, Orotate containing 4208 PXQPEWDEAKTCGB-UHFFFAOYAD O=C(C1=CC(O)=NC(O)=N1)O orotate 50887-69-9 942 HMDB0000226 C00295 967 lactate 482 305 527 146396 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1240 JVTAAEKCZFNVCJ-UHFFFAOYAX CC(O)C(O)=O lactate 79-33-4 592 HMDB0000190 C00186 612 salicylate 501 305 1515 164364 Xenobiotics Drug - Topical Agents 5960 4000 OC1=C(C(O)=O)C=CC=C1 salicylate 69-72-7 331 HMDB0001895 C00805 338 taurine 512 305 2125 147494 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 471 XOAAWQZATWQOTB-UHFFFAOYAA NCCS(=O)(O)=O taurine 107-35-7 1091 HMDB0000251 C00245 1123 glucose 572 305 48152 151982 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1223 WQZGKKKJIJFFOK-DVKNGEFBBQ O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O glucose 50-99-7 71358 HMDB0000122 C00031 5793 alpha-ketobutyrate 796 305 4968 152126 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 454 TYEYBOSBBBHJIV-REWHXWOFAN OC(C(CC)=O)=O alpha-ketobutyrate 600-18-0 2829426 HMDB0000005 C00109 58 mannose 803 305 48153 152039 Carbohydrate Fructose, Mannose and Galactose Metabolism 1353 GZCGUPFRVQAUEE-KVTDHHQDBB O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O mannose 3458-28-4 141983 HMDB0000169 C00159,C02209,C00936 82308,439680,185698,18950 malonate 818 305 15872 147518 Lipid Fatty Acid Synthesis 1473 OFOBLEOULBTSOW-UHFFFAOYAJ O=C(O)CC(O)=O malonate 26522-22-85-0,141-82-2 844 HMDB0000691 C00383 867 pseudouridine 821 305 33442 145814 Nucleotide Pyrimidine Metabolism, Uracil containing 4222 HZIOZCLEXIYJAD-JWMKEVCDBU O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H] pseudouridine 1445-07-4 21403010 HMDB0000767 C02067 15047 pyruvate 823 305 48990 160586 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1239 LCTONWCANYUPML-REWHXWOFAD CC(C(O)=O)=O pyruvate 127-17-3 96901 HMDB0000243 C00022 1060 arabinose 828 305 575 146408 Carbohydrate Pentose Metabolism 1269 PYMYPHUHKUWMLA-WDCZJNDABW O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O arabinose 28697-53-2 59687 HMDB0029942 C00216 66308 fructose 878 305 48195 153126 Carbohydrate Fructose, Mannose and Galactose Metabolism 1347 BJHIKXHVCXFQLS-UYFOZJQFBH OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O fructose 57-48-7 5764 HMDB0000660 C00095 2723872 ribose 914 305 1471 147709 Carbohydrate Pentose Metabolism 1261 PYMYPHUHKUWMLA-LMVFSUKVBD O=C[C@@H]([C@@H]([C@@H](CO)O)O)O ribose 50-69-1 4470639 HMDB0000283 C00121 5779 sucrose 935 305 1519 147116 Carbohydrate Disaccharides and Oligosaccharides 1326 CZMRCDWAGMRECN-UGDNZRGBBE OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O sucrose 57-50-1 5768 HMDB0000258 C00089 5988 allantoin 1002 305 1107 146424 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4134 POJWUDADGALRAB-UHFFFAOYAE O=C(N1)C(NC(N)=O)NC1=O allantoin 97-59-6 199 HMDB0000462 C02348,C01551,C02350 439714,204,439713 pantothenate 1024 305 1508 152108 Cofactors and Vitamins Pantothenate and CoA Metabolism 4337 GHOKWGTUZJEAQD-ZETCQYMHBS O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO pantothenate (Vitamin B5) 137-08-6 6361 HMDB0000210 C00864 6613 phosphoethanolamine 1026 305 1600 145740 Lipid Phospholipid Metabolism 2239 SUHOOTKUPISOBE-UHFFFAOYAT NCCOP(O)(O)=O phosphoethanolamine (PE) 1071-23-4 990 HMDB0000224 C00346 1015 glycerate 1052 305 1572 146444 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1243 RBNPOMFGQQGHHO-UHFFFAOYAE O=C(O)C(O)CO glycerate 600-19-1 732 HMDB0000139,HMDB0006372 C00258 439194,752 4-acetamidobutanoate 1113 305 1558 147484 Amino Acid Polyamine Metabolism 560 UZTFMUBKZQVKLK-UHFFFAOYAY CC(NCCCC(O)=O)=O 4-acetamidobutanoate 3025-96-5 17180 HMDB0003681 C02946 18189 N-acetylneuraminate 1162 305 32377 147564 Carbohydrate Aminosugar Metabolism 1419 KBGAYAKRZNYFFG-BOHATCBPBL OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1 N-acetylneuraminate 131-48-6 10292217 HMDB0000230 C00270 439197 isocitrate 1206 305 12110 147725 Energy TCA Cycle 1444 ODBLHEXUDAPZAU-UHFFFAOYAX OC(C[C@@H]([C@H](O)C(O)=O)[C@@](O)=O)=O isocitrate 20226-99-7 1161 HMDB0001874 C00451 5318532 ethylmalonate 2054 305 15765 147158 Amino Acid Leucine, Isoleucine and Valine Metabolism 407 UKFXDFUAPNAMPJ-UHFFFAOYAZ CCC(C(O)=O)C(O)=O ethylmalonate 601-75-2 11263 HMDB0000622 11756 methionine sulfoxide 100000039 305 18374 147962 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 440 QEFRNWWLZKMPFJ-YGVKFDHGBW O=C(O)[C@@H](N)CCS(C)=O methionine sulfoxide 3226-65-1 139840 HMDB0002005 C02989 158980 creatine phosphate 100000112 305 33951 147990 Amino Acid Creatine Metabolism 530 DRBBFCLWYRJSJZ-UHFFFAOYAF N=C(N(C)CC(O)=O)NP(O)(O)=O creatine phosphate 922-32-7 567 HMDB0001511 C02305 9548602,587 glucuronate 100000257 305 15443 146478 Carbohydrate Aminosugar Metabolism 1407 IAJILQKETJEXLJ-QTBDOELSBX O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O glucuronate 207300-70-7 58552 HMDB0000127 C16245 441478,23677976,94715,65041,444791 N-acetylglutamate 100000282 305 15720 164302 Amino Acid Glutamate Metabolism 47 RFMMMVDNIPUKGG-QUCRTXIXBK O=C(O)CC[C@@H](C(O)=O)NC(C)=O N-acetylglutamate 5817-08-3 1266066 HMDB0001138 C00624 70914 ribitol 100000406 305 15772 146492 Carbohydrate Pentose Metabolism 1262 HEBKCHPVOIAQTA-ZXFHETKHBG OC[C@@H](O)[C@@H](O)[C@@H](O)CO ribitol 488-81-3 10254628 HMDB0002917,HMDB0001851,HMDB0000568,HMDB0000508 C00379,C01904,C00474,C00532 6912 2-isopropylmalate 100000409 305 15667 152132 Xenobiotics Food Component/Plant 4781 BITYXLXUCSKTJS-UHFFFAOYAE OC(CC(O)=O)(C(C)C)C(O)=O 2-isopropylmalate 3237-44-3 76 HMDB0000402 C02504 77 quinate 100000442 305 18335 146498 Xenobiotics Food Component/Plant 4906 AAWZDTNXLSGCEK-WYWMIBKRBU O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H] quinate 77-95-2 10246715 HMDB0003072 C00296 6508 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 100000616 305 52449 165112 Lipid Phosphatidylinositol (PI) 2557 KRTOMQDUKGRFDJ-OALUUITLBO CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(O[C@](C(O)(C(O)(C(O)([C@](O)1[H])[H])[H])[H])([C@]1(O)[H])[H])=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)=O 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 383907-33-3 21403055 HMDB0009815 maleate 100000707 305 20676 147767 Lipid Fatty Acid, Dicarboxylate 1672 VZCYOOQTPOCHFL-UPHRSURJBG O=C(C=CC(O)=O)O maleate 110-16-7 392248 HMDB0000176 C01384 444266 N-acetylaspartate (NAA) 100000787 305 22185 147184 Amino Acid Alanine and Aspartate Metabolism 37 OTCCIMWXFLJLIA-BYPYZUCNBM OC([C@@H](NC(C)=O)CC(O)=O)=O N-acetylaspartate (NAA) 997-55-7,997-55-7 58576 HMDB0000812 C01042 65065 erythritol 100000846 305 20699 146508 Xenobiotics Food Component/Plant 4896 UNXHWFMMPAWVPI-UHFFFAOYAU OCC(O)C(CO)O erythritol 149-32-6 13835932 HMDB0002994 C00503 222285 3-methyl-2-oxobutyrate 100000936 305 44526 147248 Amino Acid Leucine, Isoleucine and Valine Metabolism 423 QHKABHOOEWYVLI-UHFFFAOYAY OC(C(C(C)C)=O)=O 3-methyl-2-oxobutyrate 3715-29-5 48 HMDB0000019 C00141 49 citramalate 100000998 305 22158 146514 Amino Acid Glutamate Metabolism 63 XFTRTWQBIOMVPK-UHFFFAOYAT OC(CC(O)(C)C(O)=O)=O citramalate 6236-10-8 1051 HMDB0000426 C00815 1081 N-acetylglycine 100001006 305 27710 146518 Amino Acid Glycine, Serine and Threonine Metabolism 2 OKJIRPAQVSHGFK-UHFFFAOYAB O=C(O)C(NC(C)=O)[H] N-acetylglycine 543-24-8 10507 HMDB0000532 10972 ribonate 100001007 305 27731 147186 Carbohydrate Pentose Metabolism 1263 QXKAIJAYHKCRRA-BXXZVTAOBP OC([C@H](O)[C@H](O)[C@H](O)CO)=O ribonate 5336-08-3 4574162 HMDB0000867 C01685 5460677 threonate 100001022 305 27738 146524 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4354 JPIJQSOTBSSVTP-GBXIJSLDBD O=C(O)C(O)([H])C([H])(O)CO threonate 70753-61-6 133224 HMDB0062620,HMDB0000943 C01620 151152,5460407 galactonate 100001026 305 27719 152158 Carbohydrate Fructose, Mannose and Galactose Metabolism 1373 RGHNJXZEOKUKBD-SQOUGZDYBY O[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(O)=O galactonate 299-28-5 114198 HMDB0000565 C00880,C15930 12310779,128869 pyridoxate 100001121 305 31555 154482 Cofactors and Vitamins Vitamin B6 Metabolism 4452 HXACOUQIXZGNBF-UHFFFAOYAG OC1=C(C(O)=O)C(CO)=CN=C1C pyridoxate 82-82-6 6467 HMDB0000017 C00847 6723 2-hydroxyadipate 100001153 305 31934 145806 Lipid Fatty Acid, Dicarboxylate 1668 OTTXIFWBPRRYOG-UHFFFAOYAL O=C(O)C(O)CCCC(O)=O 2-hydroxyadipate 18294-85-4 167943 HMDB0000321 C02360 193530 N-acetylthreonine 100001274 305 33939 147566 Amino Acid Glycine, Serine and Threonine Metabolism 18 PEDXUVCGOLSNLQ-UHFFFAOYAC CC(O)C(C(O)=O)NC(C)=O N-acetylthreonine 17093-74-2 3841173 HMDB0062557 152204 alpha-hydroxyisovalerate 100001300 305 46537 146562 Amino Acid Leucine, Isoleucine and Valine Metabolism 424 NGEWQZIDQIYUNV-UHFFFAOYAS OC(C(O)=O)C(C)C alpha-hydroxyisovalerate 600-37-3 90190 HMDB0000407 99823 erythronate* 100001320 305 42420 148204 Carbohydrate Aminosugar Metabolism 1432 JPIJQSOTBSSVTP-PWNYCUMCBA OC[C@@H](O)[C@@H](O)C(O)=O erythronate* 88759-55-1 2061231 HMDB0000613 2781043 5-acetylamino-6-amino-3-methyluracil 100001403 305 34424 165245 Xenobiotics Xanthine Metabolism 4604 POQOTWQIYYNXAT-UHFFFAOYAS O=C(NC(N)=C1NC(C)=O)N(C)C1=O 5-acetylamino-6-amino-3-methyluracil 1196153-01-1 79659 HMDB0004400 C16366 88299 orotidine 100001416 305 35172 147813 Nucleotide Pyrimidine Metabolism, Orotate containing 4210 FKCRAVPPBFWEJD-XVFCMESIBQ O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O orotidine 314-50-1 83729 HMDB0000788 92751 gulonate* 100001586 305 46957 148205 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4358 RGHNJXZEOKUKBD-NRXMZTRTBF OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O gulonate* 20246-53-1 7969943 HMDB0003290 C00800 152304 glycerophosphoinositol* 100001621 305 47155 148603 Lipid Phospholipid Metabolism 2243 [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(CO)O)=O)([C@]1(O)[H])[H])O glycerophosphoinositol* 16824-65-0 167572 3,4-dihydroxybutyrate 100001730 305 62952 220827 Lipid Fatty Acid, Dihydroxy 2038 O=C(CC(CO)O)O 3,4-dihydroxybutyrate 51267-44-8 HMDB0000337 150929 mannitol/sorbitol 100001740 305 46142 146560 Carbohydrate Fructose, Mannose and Galactose Metabolism 1352 FBPFZTCFMRRESA-UHFFFAOYAI OCC(O)C(O)C(O)C(O)CO mannitol/sorbitol 440 HMDB0000247,HMDB0000765 C00392,C00794 5780,6251 N-acetylserine 100001851 305 37076 147598 Amino Acid Glycine, Serine and Threonine Metabolism 11 JJIHLJJYMXLCOY-BYPYZUCNBM OC[C@@H](C(O)=O)NC(C)=O N-acetylserine 97-14-3 58744 HMDB0002931 65249 chiro-inositol 100001859 305 37112 145854 Lipid Inositol Metabolism 2203 CDAISMWEOUEBRE-LKPKBOIGBG O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O chiro-inositol 643-12-9 10254647 HMDB0240209 C19891 2-hydroxyglutarate 100002070 305 37253 147606 Lipid Fatty Acid, Dicarboxylate 1664 HWXBTNAVRSUOJR-UHFFFAOYAI O=C(O)CCC(O)C(O)=O 2-hydroxyglutarate 40951-21-1 42 HMDB0059655 C02630 43 2S,3R-dihydroxybutyrate 100002284 305 62950 220825 Lipid Fatty Acid, Dihydroxy 2034 LOUGYXZSURQALL-GBXIJSLDBN C[C@@H](O)[C@H](O)C(O)=O 2S,3R-dihydroxybutyrate 5057-93-2 9139682 HMDB0002453 10964471 2R,3R-dihydroxybutyrate 100002367 305 63109 221751 Lipid Fatty Acid, Dihydroxy 2035 LOUGYXZSURQALL-PWNYCUMCBK OC([C@H](O)[C@H](O)C)=O 2R,3R-dihydroxybutyrate 759-06-8 17215960 HMDB0000498 13120901 alpha-ketoglutaramate* 100002397 305 62101 218946 Amino Acid Glutamate Metabolism 46 COJBGNAUUSNXHX-UHFFFAOYAQ NC(CCC(C(O)=O)=O)=O alpha-ketoglutaramate* 18465-19-5 HMDB0001552 C00940 48 2,3-dihydroxyisovalerate 100002417 305 38276 152194 Xenobiotics Food Component/Plant 4773 JTEYKUFKXGDTEU-UHFFFAOYAT OC(C(O)C(C)(O)C)=O 2,3-dihydroxyisovalerate 1756-18-9 657 HMDB0012141 C04039 677 3-methylglutaconate 100002458 305 57747 213342 Amino Acid Leucine, Isoleucine and Valine Metabolism 367 WKRBKYFIJPGYQC-DUXPYHPUBK OC(C/C(C)=C/C(O)=O)=O 3-methylglutaconate 5746-90-7 1267861 HMDB0000522 1551553 mannonate* 100003695 305 62864 220652 Xenobiotics Food Component/Plant 4960 RGHNJXZEOKUKBD-MBMOQRBOBN O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O mannonate* 642-99-9 2496757 3246006 dimethylmalonic acid 100004251 305 42978 147238 Lipid Fatty Acid, Dicarboxylate 1658 OREAFAJWWJHCOT-UHFFFAOYAJ CC(C(O)=O)(C(O)=O)C dimethylmalonic acid 595-46-0 11195 HMDB0002001 11686 methyl glucopyranoside (alpha + beta) 100005864 305 46144 151981 Xenobiotics Food Component/Plant 5091 O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O methyl glucopyranoside (alpha + beta) HMDB0029965 445238,3036743,2108 2-keto-3-deoxy-gluconate 100005946 305 48141 160468 Xenobiotics Food Component/Plant 5130 WPAMZTWLKIDIOP-WVZVXSGGBW OC[C@@H](O)[C@@H](O)CC(C(O)=O)=O 2-keto-3-deoxy-gluconate 17510-99-5 141630 HMDB0001353 C00204 161227 arabonate/xylonate 100006115 305 48255 153226 Carbohydrate Pentose Metabolism 1283 OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O arabonate/xylonate HMDB0000539 C00502,C05411 122045,6602431 acesulfame 100006203 305 48569 179397 Xenobiotics Food Component/Plant 5044 CC1=CC(NS(O1)(=O)=O)=O acesulfame 55589-62-3 33607 HMDB0033585 36573 arabitol/xylitol 100006430 305 48885 160479 Carbohydrate Pentose Metabolism 1277 OC[C@@H](C([C@H](CO)O)O)O arabitol/xylitol HMDB0001851,HMDB0000568,HMDB0002917 C00379,C00542,C01904 94154,6912 citraconate/glutaconate 100006438 305 47076 148336 Energy TCA Cycle 1463 C/C(C(O)=O)=C/C(O)=O citraconate/glutaconate HMDB0000634,HMDB0000620 C02226,C02214 5280498,643798 2-hydroxybutyrate/2-hydroxyisobutyrate 100008928 305 52281 164309 Amino Acid Glutathione Metabolism 582 CCC(O)C(O)=O 2-hydroxybutyrate/2-hydroxyisobutyrate HMDB0000729,HMDB00008 C21297,C05984 440864,4277439 lyxonate 100019968 305 61858 218556 Carbohydrate Pentose Metabolism 1290 OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O lyxonate HMDB0060255 ascorbic acid 3-sulfate* 100020409 305 63687 223113 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4350 FBFZPSQPKNIVMT-ZAFYKAAXBA O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O ascorbic acid 3-sulfate* 9600241 11425365 2,6-dihydroxybenzoic acid 100020837 305 63042 221622 Xenobiotics Drug - Topical Agents 5962 AKEUNCKRJATALU-UHFFFAOYAG OC(C1=C(O)C=CC=C1O)=O 2,6-dihydroxybenzoic acid 303-07-1 8974 HMDB0013676 9338 pentose acid* 100021467 305 63264 222194 Partially Characterized Molecules Partially Characterized Molecules 6424 pentose acid* HMDB0000892 C00803 7991 N-acetyl-2-aminoadipate 100021760 305 63920 223829 Amino Acid Lysine Metabolism 139 FTTGAAZKBNZDCZ-LURJTMIEBH CC(N[C@@](CCCC(O)=O)(C(O)=O)[H])=O N-acetyl-2-aminoadipate 392027 C12986 443992 METABOLITES_END #END