#METABOLOMICS WORKBENCH ngrayson_20240112_105546 DATATRACK_ID:4568 STUDY_ID:ST003178 ANALYSIS_ID:AN005219 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        	High pH (LC/MS Neg)
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; 6.5 mM ammonium bicarbonate, pH 8
CH:SOLVENT_B                     	95% methanol/5% water; 6.5 mM ammonium bicarbonate
CH:FLOW_GRADIENT                 	Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99% B
CH:FLOW_GRADIENT                 	in 0.5 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                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Neg)
#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
5-hydroxyindoleacetate	131627	243979	97320	122502	129592	94662	85805	122999	163040	96499	94175	131223	130060	128426	129548	119202	116164	144916	52169	52821	103357	55797	64496	73957	81442	104040	190383	75966	53159	95125	65102	62904	79008	87152	59061	86361	81386	56331
2-methylcitrate	2722491	1190499	2573012	1393888	2155562	1852891	1513891	1210419	2889740	1710808	1336093	1533397	1675977	1902331	1449090	1809986	1367263	1557243	986663	2352331	1718848	1446929	1822568	2169121	285306	1621341	2244931		2360135	1066297	1063605	1622116	1353682	2328950	2219339	1604766	1027697	1496215
2-oxoadipate	182245	256999	381589	191607	412946	128858	292516	412930	240450	262248	244370	331669	389326	313519	345740	251832	271940	236897		188023	163664	335913	225278	257040	313376	310761	239112	291576	190767	155856	256232	220124	197051	263772	315185	153438	350592	211945
homovanillate (HVA)	258690	591782	247992	176375	355289	177039	223859	335376	362932	258631	199144	292365	345584	352416	334916	267062	299444	288161	138017	196041	253122	212454	160274	237959	229727	220476	496380	246663	143527	342917	216353	147372	275976	200396	169502	170621	176480	77471
cholate		48017	71169	49722		49803			36269	65808	171212		115697						64678		99498		42022		74195		34153		96626									
N-formylmethionine	696877	1281848	603313	757755	917701	521214	415784	1015087	791218	835198	556421	559958	759013	866239	358440	763754	516292	639823	214614	599271	994891	769348	207748	428346	470960	373347	745855	580078	730443	722434	219876	341285	440472	338848	369880	477375	274777	156790
adenosine 3',5'-cyclic monophosphate (cAMP)	127281	105273	64144	75025	54239	62567	54441	53356	81029	60429	116978	72009	68314	86290	58737	41158	46832	49157	71056	50957	79250	99764	37790	39025	62617	71460	54139	44720	84630	40044		44109	32632	36635	50969	51703	27921	
3-(4-hydroxyphenyl)lactate	1982802	3664233	2156189	2616288	2501430	1384118	1782593	2191498	2735697	3513399	1935628	1780704	2700158	3431007	2159908	2804047	1571663	2067141	1046893	2208911	3257962	2171829	1223752	1571303	1905314	1109871	3691218	1987004	2008598	2299960	1324081	1440000	1720074	1308648	1406982	2147788	881806	857274
cortisone	46318	80155	36284	34242	30600	45713	24537		42694	18783	48149	29694	18160	42757			25884	29539	47052	54766	31705	64888	32169		20055	59116	21558		45269	61521	39478	35725		42266	15903	17147	31279	
deoxycholate	131991	59873	657265	62369	80674	100821	32212	35099	164080	209665	471334		342908		25712	120651	16309	79515	128897	60361	176152	67269	193246	37084	85273	63614	104447	59688	149334	47620	56631	63079	107358	31769	43677	59320		56509
cortisol	73909	147861	43130	40839	75191	57456	23645	33062	71518	67638	102911	65848	71903	85952	35649	35127	42309	65057	82846	58725	112176	72471	67301	33639	74601	87501	90713	29136	67479	75417	42339	62548	39778	60967	39668	53539	50064	30849
2'-deoxyuridine	66880	145348	91135	82791	83843	66502	68937	74525	83861	72565	37080	47607	82371	78535	35921	40350	28658	53757	75610	134055	41532	84059	36632	45238	61659	104396	59188	31344	64729	68659	35174	69912	43757		42809	56792	25481	53681
tryptophan	3945027	8321236	4973047	4324618	4484508	3768376	3237280	3217384	4187883	3418723	4271039	3883666	3604419	3000482	3552441	4132522	3067299	3728231	4852546	6287731	5899539	5237207	3379712	3276102	3426864	6485889	3356512	3263668	4831449	3627571	2797594	2757017	2843961	2611475	2569855	3503686	4165704	2016956
uracil	243507	180676	115953	218811	169784	281691	131028	182729	212429	161797	160010	189356	246193	193886	232250	136299	184195	169312	187744	159189	206702	140131	172748	149609	229218	156526	254034	129538	132829	254826	173661	244225	115621	138199	120458	199104	100310	93158
cytidine	617670	855696	595156	552150	605631	551157	648200	700852	670330	486318	570366	821097	641985	711398	574126	501809	452235	755372	789741	825257	598835	627986	487177	523189	487000	700897	633193	565562	697936	613200	501432	582742	455183	486901	429438	466065	356481	319369
xanthine	11479300	9838010	9239981	9666259	11332043	7892023	8658178	10815040	10278239	10424649	8655373	12009553	10322380	11899493	11318402	11521415	12107704	10647982	7051939	9302316	10932818	8502428	7441747	10544945	10462204	7329201	13344400	11169508	8763641	11514515	9902652	8680155	10431884	9026832	9960842	9998365	7961129	7394009
5-oxoproline	72674012	76276592	68193003	54838572	50597797	50613856	35512546	41509783	52741271	51251876	61985916	56701720	50367569	59182660	43893466	49920243	39257223	58737606	81196352	75346343	61050288	59586773	47308914	38504970	40031351	57406655	55524374	42188990	76512299	45546071	46600132	41917047	37607389	43835867	45136591	57783566	36640700	39775767
N-acetylleucine		61264	57211			24169		70823	83183	75353			54784	57150		59398		55184			80901	142919		74675	36685	106480	115634	61287	85686	62525					64111	41657		
N-acetylmethionine	549853	1044739	438499	510942	647655	339565	307625	809146	705330	651601	419717	411081	545568	692165	370705	516492	345547	471793	115641	323644	707132	613741	151414	328085	363609	255113	744559	436838	379438	691201	146293	219506	324624	277719	279081	365916	196083	104484
N-acetylvaline	747518	825573	718866	589054	718476	612265	544790	731508	913099	636393	549246	487772	584703	738799	537076	700014	394395	668663	410406	703356	682833	730506	403813	454539	414611	470321	820602	558017	659806	781820	314919	478247	400756	495284	353623	560475	291778	289603
N-acetylalanine	6245086	6729575	5418455	4649686	5944194	4851821	4522333	5171130	7208758	4988443	4104517	4878830	4485583	5592907	3957606	5525940	3937491	5309443	3614147	5395870	5429913	5877146	3161691	3986761	3608587	3778028	6271381	4980654	5755402	6377392	2889276	3552452	3681031	4459048	3720458	4252465	2901818	1990382
chenodeoxycholate	20764	48342	207108	162882		51402			60710	110153	298108		128258		30259				65705	42721	115063		198355		76225		43117		80154		21553		44999					37356
citrate	594964013	453891323	701707760	494827982	548471705	445529707	350328422	313706445	390561022	568232352	564171901	444102022	481361899	424428546	509437547	283538705	348300478	562309538	528242497	527992378	514410209	384103136	571557317	407940922	486337884	446649728	373952399	369387552	568425614	289181816	370824074	394047767	382617374	375763177	496945577	542900486	316921878	363133502
5,6-dihydrouracil	188712	239349	179924	234292	229709	156697	211474	200126	305823	281206	246802	283026	167695	292955	176840	185262		139250	221648	154387	206763	192754	154446	108852	142027	176457		154266	250221	110139	314583	132936				123347	129808	
urate	31956697	27535150	33825747	18419961	36433736	32382337	15159112	19768637	19183418	26899277	26657235	27752386	33290525	22840998	35231788	10210039	11322221	19703831	37265222	32988660	26752072	17888460	20486952	26535089	36669311	21625565	17582587	19123949	34187605	11867563	13438000	25505792	18734407	7423003	15348254	22826706	13035440	17015661
4-hydroxyphenylpyruvate	63860	93739	117324	67290	59517	61436	53450	40657	56621	70646	61782	78611	90066	76521	91393		74599	91728	49309		108483	80381	88481	64613	133120	71923	110142		66375		59265	84096	67174	37096		67861		
butyrate/isobutyrate (4:0)	1426326	2100968	1400023	938054	964137	1010921	1513831	688041	1234979	1176740	658927	989720	989579	1849902	1496035		1388107	1109687	1391460	1282219	1234816	737943	1279164	824982	702218	1365006	1296707	842741	3163882	1067027	743581	803851	632217	343822	779427	745536	823722	1306624
creatine	15874641	14616412	16706091	12201983	13913420	12652355	11949997	10226997	12434530	11547028	10600317	13811393	12177946	10652967	12037347	9692917	10209007	14155560	16245179	13247822	15073371	12348256	12477402	11332296	10235781	14408914	12784592	10510986	15539719	12376750	10832018	11261826	9953809	10363571	10281328	10419321	6882844	9488698
5-methyltetrahydrofolate (5MeTHF)	24845	77364	22874	21538	27953	28958	35324	40957	18161	21572	34960	25993	36551	27534	33834			33249	51702	68500	32048	21315	17820	32201		72351	33627		26558	33198		45173		19491	20221	40961	18356	
glycerol	4205263	1734108	3861541	4483789	2700383	1747129	2891417	5294521	5463640	2571560	38584416	3935865	2657821	2206469	2801677	3125010	2289705	3102874	3799562	2568969	2185810	3523531	2849575	2130477	1499412	1952619	5976236	2587885	3361965	4498243	2810401	4906131	2007927	1804819	2025118	1933972	2575825	2353573
gamma-glutamylleucine	69997	101774	85096	40466	62283	56404	37289	26067	44994	99217	65163	64897	28364	43427	78642	36590	32031	56725	113472	95266	87895	58289	72395	43833	86897	40859	67120	53299	71534	45370	36353	31528	39623		45742	33075	27268	27644
4-acetamidophenol				744475	1608393	83894		7734591			2994197				49456428		42923161	12708933					6228327	57804	220093		338877	83130				5665900	15391440	44563301	24806378	234749	25143167	267276
topiramate																		4536967																				
beta-hydroxyisovalerate	6849609	8407061	7484207	5239693	6477037	7781811	9057681	6665915	9269734	7341072	5599575	5721014	4197952	6748947	5835060	5522734	3702202	5808869	7138069	7290635	5617349	6434853	8547895	5159550	7119314	3993360	6983890	4199967	7784327	5558173	3423681	4212830	2983088	7384053	6214518	3740296	3918833	4510934
4-acetaminophen sulfate				129110				1448927			556986				2427822		2074852	1287674					1564462		40020		104401					508973	523566	1450947	627534	55793	754363	
benzoate	466165	494230	491461	452538	372612	329836	344438	416396	1686169	257394	330550	273400	262840	279618	350655	340248	564914	545245	366546	357651	401639	338296	401633	307757	350323	337900	462175	331878	351749	314468	460827	551945	482163	327695	354124	606256	443241	617951
3-phenylpropionate (hydrocinnamate)		98790	111773	108374				128878	60465	80159		168740		97375				77504	133201	81011		117594			57504	93836		70391	81038							128134		
phenylacetate	87761	28456	74877	23123	31412	24859	42095	55002	50030	43289	37489	65895		71473		85686	34140	31820	100493	24875	18743	32460				21769	29550	44440	60520			28220			46040			17302
hippurate	169538	294286	405133	777883	323965	110586	62765	1307117	341667	214237	142687	453693	248319	125246	59669	144286	313429	964808	279543	299737	508993	70043		70673	328333	94729	78655	157450	756852	121199		63251	111250		141514	606181		
3-methyl-2-oxovalerate	3811144	7390277	4097346	3164104	4324077	3864005	3795782	3691207	5018985	4204769	5799891	2850526	2698225	4146208	5798813	3262674	3030211	4252184	4187962	4554033	3685517	4736290	3191790	3375692	3215268	3937583	5165314	3069600	3483979	4152307	2413850	2499517	2423181	2479835	3163490	2208849	2522965	2194036
3-methylhistidine	1302678	1462264	1265372		649348	2989272	991606		157822	1129019	871451	1338028		317311	2044920	100899	572600	1088421	972025	2383944	1019580	1099105	888290	108199	732146	744334	32369	791928	535676	225476	50689	101712	474126	462347	184109		421078	382528
4-acetamidophenylglucuronide				343711				2717958			1176544				5544387		1831237	1777572					2135995		295772		844237					992634	65630	1853205	372091	585722	2426465	278159
tartarate	465820	201055	375210	364137	461171	394968	277325	454591	280097	355543	349777	495194	573836	369974	373179	384933	386099	235226	385135	331885	308942	552513	273483	387703	219706	427877	278772	418590	508563	481658	368827	426523	422004	492931	191262	584190	198538	265791
xanthosine	29203	42350	34061	33818	39119			49341	27527	50854	37448	66570	48030	53044	26801	57304	24451	48034			47669	30975		39597	60468	29833	67865	55866	32150	51254	44072	24825	22678			21658	23287	
theophylline	1308666	3904788	1124743	1914286	6164561			2153558		615820	161655	8730242	1053366	209016	377613	1181167	623281	957327		132330	2977999	342003	612247	1238607	3430205	970500	3558575		3268293	243248	724352	1903674	1416622		2627819	1101013	616218	
paraxanthine	487796	1276001	460221	415446	1754744			762805		257043	96118	3562103	460123	98520	166563	374129	267784	500177		93320	759323	139484	231703	511601	1421229	92689	730979		1105678		268860	452369	561714		847419	224015	66264	
indolelactate	48648	74292	47644	38611	49664	31241			42526	30905		47520	50979		28429		22918		36813	36410	30597		42594	34039	30377	22719			36507			21096	28759			30469		
3-indoxyl sulfate	313095	222435	96212		47167	52007		20889	64947	136369	122699	130849		134013	63801	63134	23160	21903	133634	57869	27534	75519	102237	32421	65410	71649	104007	82169	66402	36190		43423	90336		82384			39447
gamma-glutamylphenylalanine	56665	70626	58581	32882	46165	25283	26293	20617	31196	50224	40967	50163	50031	54734	39505	30798		41487	67915	62764	71273	43158	43222	28351	48826	38500	39669	39460	55528	33384			26872		24524	45263	33766	18003
4-methyl-2-oxopentanoate	4650307	10212251	5316085	3695473	6438639	4842784	4460402	4304701	5829980	5031889	5234532	7405725	6504269	4973708	7538983	3801331	4505183	5306355	5919905	6499960	5419256	5942937	4476345	4665314	7330561	4887212	6760899	3661703	5081066	5916552	3311755	2838466	3701988	3214043	4674617	2971368	2778108	6097548
1,5-anhydroglucitol (1,5-AG)	38596003	118742331	139995587	67877552	62324196	79160163	85024131	13123730	90327609	70775083	90830352	39421185	49342876	77383673	59038416	58837027	87920572	93351064	158768705	125928237	70594396	75420476	97930737	83877322	58030968	58075522	39659981	56638193	83849095	21348462	39263768	71242348	102461270	72411639	23322183	56777224	45388767	59269611
alpha-hydroxyisocaproate	313495	828644	344707	307052	388253	416948	449267	408889	446093	428841	464996	290660	296722	1042129	501232	418644	251047	454116	647455	604787	325094	363783	202981	372556	292876	242672	389663	254121	492584	400857	283813	190429	353558	253786	400003	157046	342629	219825
isovalerate (i5:0)	568554	1534331	1024495		3438184	326460	1118486	622599	1322073	797968	537603	377893	244962	1387217	856117	317773	1107726	962517	1337346	1270861	526872	415059	290078	330790	659195	491278	512098	896485	920476	809675	415300		519407		924346	359969	564672	
3-hydroxyoctanoate	326621	200560	197012	178102	252314	133101	138305	154917	169979	185346	136382	169324	199377	575382	325709	156962	132824	172608	176605	188733	226154	170679	131803	150851	153219	181155	244921	169687	302345	117867	111609	187846		122512	135011	125397	148424	
phenyllactate (PLA)	233679	232001	168913	165976	191330	159015	148340	219664	187424	198474	157839	165694	158661	145613	108928	190850	132584	176266	139990	198298	189326	125304	97780	159669	131353	101777	188866	91639	160089	168466	121368	129021	118870	107003	106841	116313		
cysteine s-sulfate	107234		113923		95163	123827	122705		101208			101619			47574	130020	139511		94140	44183			103143	129843				119466	93837	114698	104512		113078	137905	133017		47774	
tartronate (hydroxymalonate)	4143185	5246792	3163057	3289573	4459908	3095906	3542526	3637664	5312950	3333819	3657940	3683397	3779925	2941937	3032639	1954051	4753549	4028368	4806802	6441005	3862481	3023124	3865581	3088052	3405074	3932210	3803188	3935926	3869643	3970160	3235325	3555542	3462364	2635057	2697901	3978796	3069337	3262141
oxalate (ethanedioate)	41366172	84216603	55297176	65275023	81038837	72026702	71730963	76023573	100290933	78056796	68277674	69266842	85144127	59558836	75232207	36089052	59659844	79411700	100178479	79432605	84373788	53361711	86716869	64899951	68203928	66787732	83358801	81001177	75851504	89731283	62917358	58349921	58921176	34132409	45919885	59855999	47724593	50995027
3-hydroxydecanoate	222886	170402	220285	212949	282231	172214	185776	251906	255213	212822	182921	186717	229548	252051	240466	215923	238674	198642	220205	140622	244597	163101	260015	214561	316956	323390	296921	258240	204508	183990	283557	259413	191752	206802	257837	170956	259969	205306
3-methylxanthine	287071	619864	1074194	1042542	895040			407627	76859	756026	113232	2811451	292132		1886930	722922	242271			696414	206752	1840261		376490	686430	2240819	977615		355985	705785	112827	1031984	147440	214208	1372548	111534	1690193	55587
3-hydroxy-2-ethylpropionate	2158208	2930198	1097667	966285	1101503	1239553	772602	945138	1518122	2459987	714842	817744	902542	2569912	1351865	1851300	674305	1183510	1315855	2400510	997997	1165842	1025187	526797	1239923	1119426	2044636	680973	974584	578327	1849202	1240238	633886	838030	1840961	647120	669632	494808
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	122701	186656			425421	23268		513410	139250	80632	198676	174180	169120	33233					640906	394741	89588		335012	67911	52506	71372			167921		27749				79980	50266		238365
N-acetylphenylalanine	46093	77433	56723	52608	55888	22891	40390	52346	52888	59683	47214	57878	54539	53548	37993	64194	22178	44051	43390		59584	47554		23839	36798	34957	71970	37999	44725	60933			34864	30173		58887		
1-stearoyl-GPC (18:0)	102403	177455	98284	45446	53612	88533	89465	87373	181679	89502	71815	54140	47797	60084	57685	119488	66191	74070	78783	77651	34738	64638	108950	50118	48523	71183	75811	50330	61976			48396		53568	35831	51766		36254
N-acetylisoleucine	181116	207132	184844	142589	169664	169261	139213	146287	204948	121733	134900	150366	185872	160304	123581	200017	140853	173365	111367	171877	212503	178566	84116	144334	117103	105615	211572	150224	159504	205041	86954	137368	113439	103207	132878	118300	83514	
N-acetylhistidine	3518150	1974393	3020582	4153896	2592763	1880292	964696	3365320	3533416	3000643	2784275	2110594	2602716	711100	1340491	2552856	1803084	2516137	2604567	4572706	3452956	1580034	1399741	2305045	1890420	2135732	4022526	3048836	3045322	2866139	1467502	1658411	2311628	1546153	2092797	2253895	1176269	1782982
p-cresol sulfate	5001025	1769155	1993804	625198	1527110	899351	924568	1314718	2180806	1703384	690814	3860232	676812	1735743	224922	1378871	217336	676806	2316518	1570241	523951	653109	1040785	1449560	1098793	1368715	2059190	3048394	1247757	342276	62741	625156	1225479	83201	1757084	567217	155065	862964
aconitate [cis or trans]	25361702	26478353	24964145	17837213	22383211	18409728	15849381	14873963	20133435	20348596	19219211	23014023	18296772	19570366	19456404	14915252	21246876	21230800	21295482	24992237	22139040	16242073	18823009	16344391	19184323	19150606	18810779	16218411	23362842	15596831	14262680	14072976	14681031	18109719	18219930	21467458	12515161	11574975
1-methylxanthine	232820	336472	56173	95665	313769			159972				237541	42342		44708			121383			84189	60077			134892		113266		154468			113704	100586		119948			
N4-acetylcytidine	56670	62763	125880	27398	63723	46365	117567	31047	57800	49259	38028	77026	78876	99110	107958	44365		53848	67409	37479	81092	109025	45200	57836	57844	75229	57891	116700	107516	81225	32458	117268	36607		27463	68711	39383	57944
phenylacetylglutamine	807161	567645	1025011	198239	447420	210312	182211	572097	334428	571392	353267	1137816	190299	361093	224544	634022	155638	291390	880047	436075	496596	349178	121060	349477	332971	224709	539559	646158	740513	111797	42265	169903	286339	82853	649394	226151	41497	148081
5,6-dihydrouridine	2352453	1865601	2367665	1766341	1599772	1718630	1855363	1903458	2402811	1960670	1661500	1666820	2696768	2857072	2104540	1790304	1103347	2180214	2063649	3165662	2382545	2077275	1425807	1393766	1427670	1830184	1785468	1833365	2147344	1700170	1105674	2237640	1585093	1338937	1335855	2445604	980965	1193679
3-(3-amino-3-carboxypropyl)uridine*	267338	206268	225201	191157	205546	172563	149440	228938	274422	263921	213271	178224	183118	231486	191348	214972	91562	291619	153623	272296	224756	230319	137220	125816	141462	152154	310181	179533	234983	219112	102015	184826	165358	162583	146400	183466	92564	86393
5-methyluridine (ribothymidine)	918056	1138160	928128	686087	728795	681489	630886	628274	899613	778713	652382	568891	711292	698823	607482	617973	389515	757833	948612	1240441	822008	943170	586372	522963	586034	817590	701698	475227	883238	738457	401788	845248	411321	466392	543283	716342	417094	439970
N2-methylguanosine	95806	138455	95628	71220	92887	86343	59728	67613	106576	77918	106389	108652	63831	102626	59510	69742	47448	107467	96978	119642	105433	104207	57018	69264	45893	74545	84096	59520	117454	92131	47057	51928	54456	40598	52808	74517	18442	32482
N1-Methyl-2-pyridone-5-carboxamide	3358415	5730164	3734519	1915504	6103708	5202951	3717174	3535843	2476846	3744427	4071980	5311497	4133840	2527027	8974682	1730785	2156845	5422299	3942645	4715001	3173380	1893099	2791602	4597687	4914546	2225397	10349381	3111243	3074286	2817756	2152526	2889917	4276695	1841758	2406632	1340246	1077896	4762839
phenol sulfate	520034	1363382	968311	715552	837421	1414543	636752	1035335	502880	717221	843185	1280361	2040965	1318445	2667555	1789982	545628	771874	1464170	869584	885250	3397031	1179677	480636	1276240	805416	497932	1130649	1047548	1123752	1764988	834266	1268332	804921	1999325	1189922	271734	99111
2-hydroxy-3-methylvalerate	472308	609223	702054	379817	399166	651590	450440	411783	724778	593393	499552	400216	429530	348953	510151	463468	755003	405380	592842	689387	250432	434774	301901	340405	345751	338867	428857	317360	505637	350399	295145	231690	379281	323669	386814	165097	343333	314340
catechol sulfate	298539	1137379	610567	585302	413065	307647	89514	1485844	648979	338449	248560	1492841	1113699	298568	227492	189760	245028	1058527	364554	387932	536602	331464	83160	90297	700939	239331	334714	334632	963505	193281	42147	73881	248718	19431	208079	859149	55583	
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	655467	704814	660688	359115	581728	491563	461271	394155	696069	492869	624841	575880	735689	461205	519983	281675	232404	672085	716594	578723	419446	452597	940216	392701	653425	530330	513587	406873	445914	437687	291058	450402	654098	248426	376151	485114	288283	600736
N6-succinyladenosine	4131058	2355418	3613713	2661996	3113480	1928467	1916248	2029714	3865863	3008653	2162760	2610839	2102916	3438945	2108401	2951038	1547884	4417989	2069969	3454886	2781537	2312964	2714967	1848825	1506168	2127844	3178202	2202963	3868211	2642055	1808336	1550982	1731682	2054798	1328646	2566537	1031770	1008860
N6-acetyllysine	62828	75772	69722		51861	79294	28215		46461	67554	66580	76249	40202	35986	32006	35467	42603	50776	98127	62250	60231		68120	57009	61660	77119	26847		67025	41767	34785	52517	20972	45496	37174	28237	49069	
thymol sulfate	559677					47166			39940	62453	410939		34643							75124									77715							23785	20635	
androstenediol (3beta,17beta) disulfate (1)	30284	138858	181070		25027	180706	42986		172855	67689	103037	16994	35744	89725	123109			52685	282333			33959	126631	32084	182562	52057	36188		44084			30049	104415		64825			78607
N-acetyl-beta-alanine	1179949	1964969	1380758	1797687	1936395	1410328	1667394	1591074	2516497	1502925	1213668	1304390	1193515	2483666	1115751	1734960	1440998	1908022	1812252	1537315	1480661	1606173	1410008	889240	1026368	1084734	1202099	1281764	1516396	1903296	930522	1131059	962984	1856248	1373334	1295554	1215390	786783
4-methylbenzenesulfonate	228851	12829532	3407873	136135	98900	82218		183298	176623	36092	3453474	57471	1230556	16255	34077	59166	514675	1567333	11673734	73414	412367	201902	52793		43582	6960407	824631	118069	85662	821309	634243		368324	334727	58906	113077	36914	108016
sulfate*	91448059	79096316	91014387	64890470	76299985	79407311	64978809	80507830	71184658	67297154	66989132	93111048	75039703	65640625	68545021	74361750	57309826	76619278	98283248	78541794	83409174	60206304	67445015	55249037	66093876	75020399	81874272	76311723	77725487	73698227	63825921	54451421	59650918	59216753	43355661	62443107	50655487	37215140
S-methylcysteine	51365	141809	232302	151109	82993	101977	126434	107810	69778	203705	171921	141601	313430	54120	104320	27790	51232		263766	120291	75774	105753	65999	50902	60080	85150	42398	134446	191840	39494	187809	102242	24730			251584	42455	
2-O-methylascorbic acid	23168921	12549887	18354799	14829440	20003266	16990372	9589266	12744714	29152645	16765228	13529106	14599456	13795420	22978132	16843133	14445345	12467951	25574052	18856816	22944235	16126140	12705581	19270197	14798620	12007022	13633818	20088274	17477481	21558991	14239905	11843712	16156938	16656766	15434380	13873677	16269829	8253116	10251326
beta-citrylglutamate	202871	156673	164985	118523	168069	102975	73661	56856	249083	159569	151881	178801	126483	160257	109245	103968	58910	219834	130683	230435	158120	121166	160605	36787	84444	130492	151268	134635	215686	87488	70490	73532	64544	161583	88015	142596	27361	45967
3-hydroxyindolin-2-one	325346	172863	240486	120267	163094	122827	116548	131512	163963	281002	230114	256105	69159	327127	153335	361372	110689	154742	286765	85147	73780	354129	150245	228629	103225	126481	212102	212339	214653	144805	164669	203849	238307		337984		62910	176561
4-methylcatechol sulfate	39094	30387	48803	103536	29813		25385	34142	35975	33889	28434	159568	113653	69377		54741			29616	85631	35982				21985	72420									44013			
guaiacol sulfate	32792	141432	58552	97815	104884	52196		237146	67501	31061		239008	190919	46697		46511	36447	179045	37247	35421	68156	35852			33999	20497		25681	129752				44197		23616	104723		
2-aminooctanoate	66964	30117	36391	88797		75141		35880	23804	38733	56771	33732	54285	67245	50450	55476	59188	36266	72392	68703	80162	64217		41818	53531		31968		85491		31060	38217		33117		38777	40940	
2-aminophenol sulfate	260571	62499	68447	138975	40032	266538				65838		210704	262323	96409		110094	14416	44934	168669	213674	355456	72701				70377	71290	75815	260900	35565	69021		41766	18713		107206		
6-oxopiperidine-2-carboxylate	256575	532402	587578	232223	282021	263601	302980	285478	347641	287981	265680	451432	238282	362410	281456	348653	355838	391845	240607	374506	355917	336147	284264	278644	385085	272403	440963	328853	251243	216676	384166	314797	205228	224471	328937	236603	340842	269113
N-delta-acetylornithine	1112932	195034	433311	202354	127752	445620	476249	702716	142996	191171	244915	543113	786340	238167	146729	106694	128334	131229	916559	210325	358246	143260	250678	153767	230446	56162	50109	74476	127765	46849	267704	82955	79543	66813	78790	399884	97112	57397
acisoga	68669	247580	106303	79187	158513	104865	110056	53234	66979	88451	84509	138547	163156	95046	85471	36006	93193	113988	223964	101700	57612	44077	89069	65142	130766	76602	38798	61899	102946	112992	105302	91670	50691	55599	56951	58555	57559	39159
3-methoxytyramine sulfate	67874	55810	71600	61809	96605	48770	31823	63209	63580	51936	52632	70257	79278	68748	63972	43578	30784	68141	64118	32117	62329	59499	36268	54273	50811	63445	97482	47866	50641	62494	56536	52798	59537	37384	31687	48956	35485	38985
O-sulfo-L-tyrosine	528428	447478	580919	388437	432786	310091	268879	274772	337135	412431	311401	357803	366981	440668	444289	335488	179643	382201	470236	513381	428322	306625	414753	239689	354650	359173	411881	270611	476878	361182	265418	336218	247924	221724	231529	312304	219646	232530
N-acetyltaurine	1413450	1975843	1926592	2305349	2046380	1195557	1780263	1588127	2470077	1801744	1344641	1289161	1661868	1873053	1308273	1692221	1375238	1923330	1317012	1638383	2293689	2142945	1012531	1551871	898864	1122322	1908272	1328589	1519664	1421003	659149	1451833	1255925	1623179	677079	1434324	811015	1031661
3-hydroxypyridine sulfate	97752	1126493		88831	97095			535499		207544		1444476	309300	138901			62056	237514			37533			243406	762293				275010	135043			419712		140597	147004		
dopamine 3-O-sulfate	91112	48269	64950	58794		143930		240612	113858	66814	29326	48424	178060	29952	27890	24793		29011	291036	109286	126682	120762	91715	36949	86872		33252	72123	148929			28176	48903		81302	217217		
3-hydroxyhexanoate	1143005	883434	651089	724255	773928	631820	594591	582525	670678	817024	646438	883096	733006	1026060	833302	891948	369772	704185	783436	947878	686084	661983	543470	556005	628397	559130	925289	611309	905802	694125	481637	936257	497673	469492	533073	580984	492978	382352
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	104987	103994	78385	42977	71658	71578		183988	64732	83122	73723	93381	96256	30740	59766	19477			156073	55087	51880	50944	144878	53417	132035	57585	41508		66065	42354		60362	56029		34013	64385		
tetradecadienoate (14:2)*	126726	47433	105846	62777	56477	139853		148560	114145			72014	83186		111240	86769		153754	149993			119957	77685	98637		95208	134883	65346		103373		109465		53718	70346	69917		80878
ethyl beta-glucopyranoside	338530	266626	873337	125794	537614	743171	296827	1760514	97769	120627	131909	222845	1125170	238243	678463	34217	42532	77972	819570	199626	592865	181420	42819	96663	149760	118269	181254	185665	337934	460483	60722	582002		29347	52000	329191	125006	
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	2391434	2151665	2139027	2170468	2248866	1724502	1357495	2047317	2672752	2376730	1828215	2119902	1797782	2414326	1581328	2349825	1584249	2983848	1389045	2243047	2212332	1858721	1098758	1564270	1421849	1211909	2554798	1970164	2347393	2007405	1017146	1550929	1657508	1570358	1640166	1621054	1027275	798264
cis-3,4-methyleneheptanoate	85108	181142	55185	138772	157496		93564	111611				120678	140277	73231	142785	344552			197230	167296			150550	74466	352185	130395				120503		84294			51425	198131		
X-11299	62852	179936	77036	16434	71242	88880					28539	126565		69000				18686	21037						122530								108988			26768		
X-11381	243213	151945	169662	134740	99703	121491	83970	44922	117726	126248	125380	58261		119638	148169	106927	111319	94543	142021	100196	149400	108767	225587	135001	192402	87148	139301	141787	190051		111108	109156	132091	80705	110905			72715
X-11478	69073	162580			59988								95513	35716		90046			287154	67907		58760	125308			75787					32757	71231				79693		67653
X-11612	54961	29954	39189	37938	47847	23237		21064	53948	42352	42802	57882	43253	45783	64359	35390	22996	66786	25582	38992	35959	26309	18629	26575	25652	31835	78413	22543	29432	41860	35139	41081	25554		43127	27131		15945
X-12007	107788	29280	159916	24217		41362	74017		106060	47495	81294	102739	36198	74657	54512		28979	74118	65348	41731	228917	59226		47734		19268	34080		94406	42721			56425			35033		
X-12015	48078	44972		44386	90566		23236	297070	43792	55844	118882	77922	137349	49403	75405	37042	31992	258187		57178	83238	40152	23026		97638		516299	59351	28265	81848			113298			51798		37216
X-12026	31139	38996	56882		42534					37977		55599		27912	43847			21379	34656	49723	38864	18018	21017	21855	38405		33568	26688	35455							28260		
X-12104	124097	160391	119417	91774	123426	68174	78998	73736	93220	113275	93918	117195	125253	139607	121010	85650	56208	134293	131408	134697	129421	87722	79077	58986	126668	84452	128705	99831	103150	102393	56050	77005	61704	62986	74137	148846	44268	61739
X-12411	232393	360588	251713	322670	230285	140926	100096	226629	288538	482145	212583	452680	210922	265333	209150	213081	146954	454042	58648	541768	348282	314174	39113	146453	162937	180026	350411	195037	167279	177575	72839	106457	84544	160572	154892	149927	121431	51780
X-12844	19552	20093			44807				21334	24109			41118	18071	41278				43827	17258	26922		37484		19214			20655	29454			21547	36384		15730	39550		
X-12906	503846	284358	554569	194024	297606	263197	256762	225605	648550	331671	180433	306624	268150	264238	128602	386720	292683	209196	370892	394989	277745	236354	325396	177308	143432	212017	201421	342594	400332	312184	178811	203947	324014	266448	262557	295624	165388	137135
X-13728	34778	91742	152907	129049	77863			45253		227533		510361			460778	77674		15183		126097	27669	183643		26424	117889	199880	232358			37726		48528	21619		128702		63048	
X-15245		449851		103807	227177	155907	229011	103622	150666	132862		217709	204681	302869	201754	228948	118776		196448		203933	233263	210269		188075	208360	239782	142847	173552	144146	253828	251580	105280	94763			202385	85629
X-15674	14733030	22898100	13825259	12427742	18171622	21670386	11423463	18499656	16862012	30060299	18645098	16707224	25687655	17605698	32648241	8813083	8302815	26417193	30970877	15955997	31544396	14571473	23303630	14817424	23395969	13633396	27291131	18077675	23266110	30863518	14178049	10741149	11222676	4854819	9116753	11387795	5618623	8227846
X-18887	156898	116751	117864	159984	132997	105361	95632	146284	190623	140158	107937	113327	150206	193099	143377	138203	51785	232727	99863	143305	144715	97320	75612	90370	97967	50785	207512	119400	188012	120496	36520	96770	69233	96480	69915	136759		62180
X-19438	22204	170106	64985	43900	101440	44757	54169	57263	62626	99106	48368		55027	93709	126485	61848	52061	57868	79830	51368	79176	87221	75791	53178	41818	64781	94783	56725		63179		44960	14500		58005	37121		
X-21286	1601078	789097	653612	236830	358430	259074	210061	181994	598039	722387	703815	627098	131707	773489	208756	939163	359808	544674	1370297	399463	263662	1050625	431795	392271	154702	290130	499381	439313	682536	263126	225017	344306	380466	90024	632469	58604	102572	147571
X-21733	302651	126736	68323		37977			24696	67364	106533	94347	94620		67099		73316	176727	60155	159359	176965	44261	77147	37741	38175			53886	48275	71819			49275	21568		46370			22502
X-22143	70496	24760		40935	73270		25817	233646	44477		104819	95660	85309	36094	52607	36198	22574	217428		41857	56044	39771	17601		81286		366322	56525	46789	70921			124448			44268		32715
X-23195	1446449	1109593	1460254	1192753	1426114	1417926	1461615	1279029	1566147	1255184	1225264	1487419	1307253	1286067	1106095	1323012	1308315	1308578	1465755	1027810	1309474	1275194	1511392	1563515	1307528	1392940	1319299	1524259	1498586	1548459	1522292	1313525	1405870	1465663	1584285	1242191	1392257	1387807
X-24295	99255	280756	149050	27183	191928	114818	95986	92200	153529	157646	106836	83088	114601	147247	212329	153594	119646	143666	159191	123818	169641	100331	104464	143847	148973	119107	170706	118806	128918	169622	89356	89559	76583	82864	153153	74895		
X-24337	62195	126111	116469	70531	82930	72142	44680	85583	107312	93756	85529	100322	67090	99708	89874	88783	63207	117922	56939	148599	125765	118240	51151	56538	78548	75982	103486	61054	89477	56639	55079	73912	48361	47339	82213	65549	52831	74344
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
5-hydroxyindoleacetate	71	209	437	123157	Amino Acid	Tryptophan Metabolism	290	DUUGKQCEGZLZNO-UHFFFAOYAY	OC1=CC=C(NC=C2CC(O)=O)C2=C1	5-hydroxyindoleacetate	54-16-0	1760	HMDB0000763	C05635	1826
2-methylcitrate	90	209	37483	127697	Energy	TCA Cycle	1459	YNOXCRMFGMSKIJ-DFZHHIFOAQ	CC(C(CC(O)=O)(C(O)=O)O)C(O)=O	2-methylcitrate	6061-96-7	4573953	HMDB0000379	C02225	12898022
2-oxoadipate	92	209	38347	141864	Amino Acid	Lysine Metabolism	125	FGSBNBBHOZHUBO-UHFFFAOYAU	OC(C(CCCC(O)=O)=O)=O	2-oxoadipate	3184-35-8	70	HMDB0000225	C00322	71
homovanillate (HVA)	117	209	1101	124537	Amino Acid	Tyrosine Metabolism	210	QRMZSPFSDQBLIX-REWHXWOFAT	COC1=CC(CC(O)=O)=CC=C1O	homovanillate (HVA)	306-08-1	5323114	HMDB0000118	C05582	1738
cholate	136	209	22842	124689	Lipid	Primary Bile Acid Metabolism	3454	BHQCQFFYRZLCQQ-OELDTZBJBZ	O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1	cholate	81-25-4		HMDB0000619	C00695	221493
N-formylmethionine	194	209	2829	124831	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	437	PYUSHNKNPOHWEZ-YFKPBYRVBS	CSCCC(C(O)=O)NC=O	N-formylmethionine	4289-98-9	388809	HMDB0001015	C03145	439750
adenosine 3',5'-cyclic monophosphate (cAMP)	207	209	2831	123233	Nucleotide	Purine Metabolism, Adenine containing	4143	IVOMOUWHDPKRLL-UHFFFAOYAA	NC1=NC=NC2=C1N=CN2C3OC(CO4)C(OP4(O)=O)C3O	adenosine 3',5'-cyclic monophosphate (cAMP)	60-92-4	268	HMDB0000058	C00575	6076
3-(4-hydroxyphenyl)lactate	240	209	32197	123321	Amino Acid	Tyrosine Metabolism	181	JVGVDSSUAVXRDY-UHFFFAOYAV	OC(C(O)=O)CC1=CC=C(O)C=C1	3-(4-hydroxyphenyl)lactate (HPLA)	6482-98-0	9010	HMDB0000755	C03672	9378
cortisone	273	209	1769	124819	Lipid	Corticosteroids	3316	IWIJFUQFXLWZIA-UHFFFAOYAP	O[C@@]1([C@@](CO)=O)[C@](C2)(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])C2=O	cortisone	53-06-5	361685	HMDB0002802	C00762	222786
deoxycholate	302	209	1114	125714	Lipid	Secondary Bile Acid Metabolism	3480	KXGVEGMKQFWNSR-LLQZFEROBK	CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O	deoxycholate	83-44-3	389318	HMDB0000626	C04483	222528,440355
cortisol	356	209	1712	124815	Lipid	Corticosteroids	3306	JYGXADMDTFJGBT-VWUMJDOOBO	O[C@@]1([C@@](CO)=O)[C@]2(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])[C@@H](O)C2	cortisol	50-23-7		HMDB0000063	C00735	5754
2'-deoxyuridine	536	209	52602	165330	Nucleotide	Pyrimidine Metabolism, Uracil containing	4236	MXHRCPNRJAMMIM-SHYZEUOFBK	O=C(NC1=O)N(C=C1)C(CC2O)OC2CO	2'-deoxyuridine	951-78-0	13118	HMDB0000012	C00526	13712
tryptophan	565	209	54	124761	Amino Acid	Tryptophan Metabolism	254	QIVBCDIJIAJPQS-VIFPVBQEBP	O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2	tryptophan	73-22-3	6066	HMDB0000929	C00078	6305
uracil	825	209	605	124785	Nucleotide	Pyrimidine Metabolism, Uracil containing	4221	ISAKRJDGNUQOIC-UHFFFAOYAV	O=C(NC=C1)NC1=O	uracil	66-22-8	1141	HMDB0000300	C00106	1174
cytidine	827	209	514	123161	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4252	UHDGCWIWMRVCDJ-XVFCMESIBD	OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O	cytidine	65-46-3	5940	HMDB0000089	C00475	6175
xanthine	1004	209	3147	123237	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4122	LRFVTYWOQMYALW-UHFFFAOYAT	O=C(N1)C(N=CN2)=C2NC1=O	xanthine	69-89-6	1151	HMDB0000292	C00385	1188
5-oxoproline	1021	209	1494	123209	Amino Acid	Glutathione Metabolism	579	ODHCTXKNWHHXJC-VKHMYHEABY	O=C1CC[C@@H]([C@@](O)=O)N1	5-oxoproline	98-79-3	7127	HMDB0000267	C02237,C01879	439685,7405
N-acetylleucine	1082	209	1587	126818	Amino Acid	Leucine, Isoleucine and Valine Metabolism	336	WXNXCEHXYPACJF-ZETCQYMHBF	O=C(O)[C@H](CC(C)C)NC(C)=O	N-acetylleucine	1188-21-2	64075	HMDB0011756	C02710	70912
N-acetylmethionine	1083	209	1589	124587	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	435	XUYPXLNMDZIRQH-LURJTMIEBN	O=C(O)[C@H](CCSC)NC(C)=O	N-acetylmethionine	65-82-7	395338	HMDB0011745	C02712	448580
N-acetylvaline	1084	209	1591	124807	Amino Acid	Leucine, Isoleucine and Valine Metabolism	417	IHYJTAOFMMMOPX-LURJTMIEBI	O=C(O)[C@@H](NC(C)=O)C(C)C	N-acetylvaline	96-81-1	60154	HMDB0011757		66789
N-acetylalanine	1110	209	1585	124585	Amino Acid	Alanine and Aspartate Metabolism	31	KTHDTJVBEPMMGL-VKHMYHEABO	O=C(O)[C@@H](NC(C)=O)C	N-acetylalanine	97-69-8	79449	HMDB0000766	C02847	88064
chenodeoxycholate	1123	209	1563	125732	Lipid	Primary Bile Acid Metabolism	3457		C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]2(C(CCC(O)=O)C)[H]	chenodeoxycholate	474-25-9,474-24-9		HMDB0000518	C02528	10133
citrate	1124	209	1564	124575	Energy	TCA Cycle	1440	KRKNYBCHXYNGOX-UHFFFAOYAM	OC(CC(CC(O)=O)(O)C(O)=O)=O	citrate	77-92-9	305	HMDB0000094	C00158	311
5,6-dihydrouracil	1125	209	1559	124573	Nucleotide	Pyrimidine Metabolism, Uracil containing	4232	OIVLITBTBDPEFK-UHFFFAOYAM	O=C(CCN1)NC1=O	5,6-dihydrouracil	504-07-4	629	HMDB0000076	C00429	649
urate	1134	209	1604	124593	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4132	LEHOTFFKMJEONL-UHFFFAOYAN	O=C1NC(NC(NC2=O)=O)=C2N1	urate	120K5305,69-93-2		HMDB0000289	C00366	1175
4-hydroxyphenylpyruvate	1141	209	1669	124595	Amino Acid	Tyrosine Metabolism	175	KKADPXVIOXHVKN-UHFFFAOYAH	OC1=CC=C(CC(C(O)=O)=O)C=C1	4-hydroxyphenylpyruvate	156-39-8	954	HMDB0000707	C01179	979
butyrate/isobutyrate (4:0)	1143	209	40605	223227	Lipid	Short Chain Fatty Acid	1488	FERIUCNNQQJTOY-UHFFFAOYAP	OC(CCC)=O	butyrate/isobutyrate (4:0)	109-92-6	259	HMDB0000039	C00246	264
creatine	1221	209	27718	124913	Amino Acid	Creatine Metabolism	528	CVSVTCORWBXHQV-UHFFFAOYAV	CN(C(N)=N)CC(O)=O	creatine	57-00-1	566	HMDB0000064	C00300	586
5-methyltetrahydrofolate (5MeTHF)	1244	209	18330	124657	Cofactors and Vitamins	Folate Metabolism	4390	ZNOVTXRBGFNYRX-UHFFFAOYAM	CN1C(C2=O)=C(NC(N)=N2)NCC1CNC3=CC=C(C(NC(C(O)=O)CCC(O)=O)=O)C=C3	5-methyltetrahydrofolate (5MeTHF)	68792-52-9,68703-91-3	143	HMDB0001396	C00440	3729
glycerol	1254	209	15122	126021	Lipid	Glycerolipid Metabolism	2842	PEDCQBHIVMGVHV-UHFFFAOYAF	OC(CO)CO	glycerol	56-81-5	733	HMDB0000131	C00116	753
gamma-glutamylleucine	1268	209	18369	123285	Peptide	Gamma-glutamyl Amino Acid	639	MYFMARDICOWMQP-YUMQZZPRBM	CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylleucine	2566-39-4	133115	HMDB0011171		151023
4-acetamidophenol	1383	209	12032	126015	Xenobiotics	Drug - Analgesics, Anesthetics	5375	RZVAJINKPMORJF-UHFFFAOYAA	OC1=CC=C(NC(C)=O)C=C1	4-acetamidophenol	103-90-2	1906	HMDB0001859	C06804	1983
topiramate	1388	209	2772	152418	Xenobiotics	Drug - Neurological	5811	KJADKKWYZYXHBB-XBWDGYHZBQ	CC1(OC2COC3(OC(C)(OC3C2O1)C)COS(N)(=O)=O)C	topiramate	97240-79-4	4447672	HMDB0005034	D00537	5284627
beta-hydroxyisovalerate	1442	209	12129	126017	Amino Acid	Leucine, Isoleucine and Valine Metabolism	363	4000	CC(C)(O)CC(O)=O	beta-hydroxyisovalerate	625-08-1	62571	HMDB0000754		69362
4-acetaminophen sulfate	2049	209	37475	127693	Xenobiotics	Drug - Analgesics, Anesthetics	5378	IGTYILLPRJOVFY-UHFFFAOYAN	CC(NC1=CC=C(OS(=O)(O)=O)C=C1)=O	4-acetaminophen sulfate	32113-41-0,10066-90-7	75741	HMDB0059911	C06804	83939
benzoate	100000008	209	15778	124867	Xenobiotics	Benzoate Metabolism	4477	WPYMKLBDIGXBTP-UHFFFAOYAD	OC(C1=CC=CC=C1)=O	benzoate	65-85-0	238	HMDB0001870	C00180	243
3-phenylpropionate (hydrocinnamate)	100000010	209	15749	126035	Xenobiotics	Benzoate Metabolism	4575	XMIIGOLPHOKFCH-UHFFFAOYAR	OC(CCC1=CC=CC=C1)=O	3-phenylpropionate (hydrocinnamate)	501-52-0	10181339	HMDB0000764	C05629	107
phenylacetate	100000011	209	57745	213340	Amino Acid	Phenylalanine Metabolism	155	WLJVXDMOQOGPHL-UHFFFAOYAR	O=C(O)CC1=CC=CC=C1	phenylacetate	103-82-2	10181341	HMDB0000209	C07086	999
hippurate	100000014	209	15753	124647	Xenobiotics	Benzoate Metabolism	4463	QIAFMBKCNZACKA-UHFFFAOYAD	O=C(C1=CC=CC=C1)NCC(O)=O	hippurate	495-69-2	451	HMDB0000714	C01586	464
3-methyl-2-oxovalerate	100000036	209	15676	123263	Amino Acid	Leucine, Isoleucine and Valine Metabolism	394	JVQYSWDUAOAHFM-UHFFFAOYAW	CCC(C)C(C(O)=O)=O	3-methyl-2-oxovalerate	51829-07-3,1460-34-0	46	HMDB0000491	C03465,C06008,C00671	439286,440877
3-methylhistidine	100000042	209	15677	123265	Amino Acid	Histidine Metabolism	72	JDHILDINMRGULE-LURJTMIEBU	N[C@H](C(O)=O)CC1=CN=CN1C	3-methylhistidine	368-16-1	58494	HMDB0000479	C01152	64969
4-acetamidophenylglucuronide	100000043	209	15736	126033	Xenobiotics	Drug - Analgesics, Anesthetics	5379	IPROLSVTVHAQLE-UHFFFAOYAX	OC1C(C(O)=O)OC(OC2=CC=C(NC(C)=O)C=C2)C(O)C1O	4-acetamidophenylglucuronide	120595-80-4	3239926	HMDB0010316		4022661,83944
tartarate	100000295	209	15336	123251	Xenobiotics	Food Component/Plant	5074	FEWJPZIEWOKRBE-UHFFFAOYAZ	OC([C@H](O)[C@@H](O)C(O)=O)=O	tartarate	87-69-4,6106-24-7	852	HMDB0000956,HMDB0062642	C00552,C02107,C00898	444305,875
xanthosine	100000299	209	15136	124851	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4124	UBORTCNDUKBEOP-UUOKFMHZBM	OC1=C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C2=NC(O)=N1	xanthosine	146-80-5	58484	HMDB0000299	C01762	64959
theophylline	100000437	209	18394	125760	Xenobiotics	Xanthine Metabolism	4594	ZFXYFBGIUFBOJW-UHFFFAOYAT	O=C(N1C)C(N=CN2)=C2N(C)C1=O	theophylline	58-55-9	2068	HMDB0001889	C07130	2153
paraxanthine	100000453	209	18254	124653	Xenobiotics	Xanthine Metabolism	4592	QUNWUDVFRNGTCO-UHFFFAOYAS	O=C(N2C)NC1=C(N(C)C=N1)C2=O	paraxanthine	611-59-6	4525	HMDB0001860	C13747	4687
indolelactate	100000463	209	18349	124659	Amino Acid	Tryptophan Metabolism	298	XGILAAMKEQUXLS-UHFFFAOYAH	OC(C(O)=O)CC1=CNC2=C1C=CC=C2	indolelactate	832-97-3	83867	HMDB0000671	C02043	92904
3-indoxyl sulfate	100000467	209	27672	123315	Amino Acid	Tryptophan Metabolism	322	BXFFHSIDQOFMLE-UHFFFAOYAB	O=S(OC2=CNC1=CC=CC=C12)(O)=O	3-indoxyl sulfate	2642-37-7	9840	HMDB0000682		10258
gamma-glutamylphenylalanine	100000491	209	33422	126077	Peptide	Gamma-glutamyl Amino Acid	643	XHHOHZPNYFQJKL-QWRGUYRKBO	O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylphenylalanine	7432-24-8	99868	HMDB0000594		111299
4-methyl-2-oxopentanoate	100000551	209	22116	124905	Amino Acid	Leucine, Isoleucine and Valine Metabolism	343	BKAJNAXTPSGJCU-UHFFFAOYAG	CC(C)CC(C(O)=O)=O	4-methyl-2-oxopentanoate	816-66-0	69	HMDB0000695	C00233	70
1,5-anhydroglucitol (1,5-AG)	100000580	209	20675	123293	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1220	MPCAJMNYNOGXPB-SLPGGIOYBT	O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O	1,5-anhydroglucitol (1,5-AG)	154-58-5		HMDB0002712	C07326	64960
alpha-hydroxyisocaproate	100000706	209	22132	124683	Amino Acid	Leucine, Isoleucine and Valine Metabolism	347	LVRFTAZAXQPQHI-YFKPBYRVBW	OC(C(CC(C)C)O)=O	alpha-hydroxyisocaproate	10303-64-7	75520	HMDB0000665,HMDB00746,HMDB0000624	C03264	83697,92779,439960
isovalerate (i5:0)	100000708	209	44656	126996	Amino Acid	Leucine, Isoleucine and Valine Metabolism	351	GWYFCOCPABKNJV-UHFFFAOYAV	CC(C)CC(O)=O	isovalerate (C5)	503-74-2	10001	HMDB0000718	C08262	10430
3-hydroxyoctanoate	100000773	209	22001	126860	Lipid	Fatty Acid, Monohydroxy	1981	NDPLAKGOSZHTPH-UHFFFAOYAI	OC(CC(O)=O)CCCCC	3-hydroxyoctanoate	88930-08-9	24791	HMDB0001954	C20793	26613
phenyllactate (PLA)	100000774	209	22130	124681	Amino Acid	Phenylalanine Metabolism	151	VOXXWSYKYCBWHO-UHFFFAOYAI	OC(C(O)=O)CC1=CC=CC=C1	phenyllactate (PLA)	828-01-3	3715	HMDB0000779,HMDB0000563	C05607	3848
cysteine s-sulfate	100000808	209	22176	143847	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	461	NOKPBJYHPHHWAN-REOHCLBHBK	N[C@H](C(O)=O)CSS(O)(=O)=O	cysteine s-sulfate	1637-71-4	102939	HMDB0000731	C05824	115015
tartronate (hydroxymalonate)	100000840	209	20693	143841	Xenobiotics	Food Component/Plant	5207	ROBFUDYVXSDBQM-UHFFFAOYAD	O=C(C(O)C(O)=O)O	tartronate (hydroxymalonate)	80-69-3	44	HMDB0035227	C02287	45
oxalate (ethanedioate)	100000841	209	20694	143843	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4357	MUBZPKHOEPUJKR-UHFFFAOYAQ	O=C(O)C(O)=O	oxalate (ethanedioate)	144-62-7	946	HMDB0002329	C00209	971
3-hydroxydecanoate	100000997	209	22053	123301	Lipid	Fatty Acid, Monohydroxy	1983	FYSSBMZUBSBFJL-UHFFFAOYAJ	OC(CC(O)=O)CCCCCCC	3-hydroxydecanoate	5561-87-5	24790	HMDB0002203		26612
3-methylxanthine	100001108	209	32445	125834	Xenobiotics	Xanthine Metabolism	4602	GMSNIKWWOQHZGF-UHFFFAOYAL	O=C1N(C)C2=C(N=CN2)C(N1)=O	3-methylxanthine	1076-22-8	63805	HMDB0001886	C16357	70639
3-hydroxy-2-ethylpropionate	100001170	209	32397	125810	Amino Acid	Leucine, Isoleucine and Valine Metabolism	405	ZMZQVAUJTDKQGE-UHFFFAOYAZ	O=C(O)C(CC)CO	3-hydroxy-2-ethylpropionate	4374-62-3	164207	HMDB0000396		188979
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	100001178	209	31787	142911	Lipid	Fatty Acid, Dicarboxylate	1706	WMCQWXZMVIETAO-UHFFFAOYAJ	CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1	3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	86879-39-2	110498	HMDB0061112		123979
N-acetylphenylalanine	100001256	209	33950	126109	Amino Acid	Phenylalanine Metabolism	141	CBQJSKKFNMDLON-JTQLQIEIBY	O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1	N-acetylphenylalanine	2018-61-3	67404	HMDB0000512	C03519	74839
1-stearoyl-GPC (18:0)	100001271	209	33961	126121	Lipid	Lysophospholipid	2612	IHNKQIMGVNPMTC-RUZDIDTEBJ	O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O	1-stearoyl-GPC (18:0)	19420-57-6	435389	HMDB0010384		497300
N-acetylisoleucine	100001276	209	33967	126125	Amino Acid	Leucine, Isoleucine and Valine Metabolism	387	JDTWZSUNGHMMJM-MSZQBOFLBT	CC(N[C@H](C(O)=O)C(C)CC)=O	N-acetylisoleucine	3077-46-1	2081100	HMDB0061684		306109
N-acetylhistidine	100001293	209	33946	126105	Amino Acid	Histidine Metabolism	73	KBOJOGQFRVVWBH-ZETCQYMHBN	OC([C@@H](NC(C)=O)CC1=CNC=N1)=O	N-acetylhistidine	39145-52-3	68142	HMDB0032055	C02997	75619
p-cresol sulfate	100001315	209	36103	143727	Xenobiotics	Benzoate Metabolism	4553	WGNAKZGUSRVWRH-REWHXWOFAB	O=S(OC1=CC=C(C)C=C1)(O)=O	p-cresol sulfate	3233-57-7	3806480	HMDB0011635		4615423
aconitate [cis or trans]	100001359	209	46173	144239	Energy	TCA Cycle	1442			aconitate [cis or trans]			HMDB0000958,HMDB000072	C004174,C02341	444212,643757
1-methylxanthine	100001405	209	34389	126906	Xenobiotics	Xanthine Metabolism	4601	MVOYJPOZRLFTCP-UHFFFAOYAI	O=C(N1C)NC2=C(NC=N2)C1=O	1-methylxanthine	6136-37-4	72464	HMDB0010738	C16358	80220
N4-acetylcytidine	100001413	209	35130	126964	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4257	NIDVTARKFBZMOT-PEBGCTIMBU	O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(NC(C)=O)C=C2)=O)[H]	N4-acetylcytidine	3768-18-1	96702	HMDB0005923		107461
phenylacetylglutamine	100001417	209	35126	126960	Peptide	Acetylated Peptides	1187	JFLIEFSWGNOPJJ-UHFFFAOYAD	O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O	phenylacetylglutamine	28047-15-6	270643	HMDB0006344	C04148	92258
5,6-dihydrouridine	100001425	209	61833	218435	Nucleotide	Pyrimidine Metabolism, Uracil containing	4223	ZPTBLXKRQACLCR-XVFCMESIBI	OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O	5,6-dihydrouridine	5627-05-4	85115	HMDB0000497		94312
3-(3-amino-3-carboxypropyl)uridine*	100001426	209	62924	220780	Nucleotide	Pyrimidine Metabolism, Uracil containing	4245	YXNIEZJFCGTDKV-JANFQQFMBG	OCC1C(O)C(O)C(N2C=CC(N(CCC(C(O)=O)N)C2=O)=O)O1	3-(3-amino-3-carboxypropyl)uridine*	52745-94-5	149669			171198
5-methyluridine (ribothymidine)	100001446	209	35136	128207	Nucleotide	Pyrimidine Metabolism, Uracil containing	4225	DWRXFEITVBNRMK-JXOAFFINBW	O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O	5-methyluridine (ribothymidine)	1463-10-1	393058	HMDB0000884		445408
N2-methylguanosine	100001467	209	35133	126968	Nucleotide	Purine Metabolism, Guanine containing	4192	SLEHROROQDYRAW-KQYNXXCUBZ	O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(NC)N1	N2-methylguanosine	2140-77-4	2299669	HMDB0005862		135501934
N1-Methyl-2-pyridone-5-carboxamide	100001468	209	40469	143005	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4325	JLQSXXWTCJPCBC-UHFFFAOYAD	O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H]	N1-Methyl-2-pyridone-5-carboxamide	701-44-0	62899	HMDB0004193	C05842	69698
phenol sulfate	100001510	209	32553	143728	Amino Acid	Tyrosine Metabolism	190	CTYRPMDGLDAWRQ-UHFFFAOYAC	OS(OC1=CC=CC=C1)(=O)=O	phenol sulfate	937-34-8	67018	HMDB0060015	C02180	74426
2-hydroxy-3-methylvalerate	100001541	209	36746	128281	Amino Acid	Leucine, Isoleucine and Valine Metabolism	395	RILPIWOPNGRASR-UHFFFAOYAI	O=C(C(C(CC)C)O)O	2-hydroxy-3-methylvalerate	488-15-3	144317	HMDB0000317		164623
catechol sulfate	100001605	209	35320	143730	Xenobiotics	Benzoate Metabolism	4499	MZPWKJZDOCIALD-UHFFFAOYAC	O=S(OC1=C(O)C=CC=C1)(O)=O	catechol sulfate	4918-96-1	2341024	HMDB0059724		3083879
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	100001609	209	36776	128301	Lipid	Sterol	3207	SATGKQGFUDXGAX-MYWFJNCABU	O=C(C(CCC[C@H]([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(C)C(C[C@H]3O)=CC(CC4)=O)CC[C@@]21C)C)C)O	7-HOCA	115538-85-7	2338765	HMDB0012458	C17337	3081085
N6-succinyladenosine	100001664	209	48130	151119	Nucleotide	Purine Metabolism, Adenine containing	4175		OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32	N6-succinyladenosine	4542-23-8		HMDB0000912		165243
N6-acetyllysine	100001734	209	36752	128287	Amino Acid	Lysine Metabolism	107	DTERQYGMUDWYAZ-ZETCQYMHBE	N[C@@H](CCCCNC(C)=O)C(O)=O	N6-acetyllysine	692-04-6	83801	HMDB0000206	C02727	92832
thymol sulfate	100001757	209	36095	144225	Xenobiotics	Food Component/Plant	5078	NODSEPOUFZPJEQ-UHFFFAOYAU	CC(C)C1=CC=C(C)C=C1OS(=O)(O)=O	thymol sulfate	89-83-8	10709958	HMDB0062720	C09908	12456386
androstenediol (3beta,17beta) disulfate (1)	100001992	209	37202	144229	Lipid	Androgenic Steroids	3364		C[C@@]12C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)=C[C@@H](OS(=O)(O)=O)CC1	androstenediol (3beta,17beta) disulfate (1)			HMDB0240313	C04295	87120982
N-acetyl-beta-alanine	100002102	209	37432	127667	Nucleotide	Pyrimidine Metabolism, Uracil containing	4242	LJLLAWRMBZNPMO-UHFFFAOYAA	CC(NCCC(O)=O)=O	N-acetyl-beta-alanine	3025-95-4	68881	HMDB0061880	C01073	76406
4-methylbenzenesulfonate	100002390	209	43592	152936	Xenobiotics	Chemical	6211	JOXIMZWYDAKGHI-UHFFFAOYAG	CC1=CC=C(S(O)(=O)=O)C=C1	4-methylbenzenesulfonate	104-15-4	5876	HMDB0059933	C06677	85570
sulfate*	100002528	209	46960	148213	Xenobiotics	Chemical	6087	QAOWNCQODCNURD-UHFFFAOYAC	OS(O)(=O)=O	sulfate*	14808-79-8	1086	HMDB01448	C00059	5152822
S-methylcysteine	100002749	209	39592	141914	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	457	IDIDJDIHTAOVLG-VKHMYHEABD	OC([C@H](CSC)N)=O	S-methylcysteine	1187-84-4	22826	HMDB0002108		24417,7058174,88180
2-O-methylascorbic acid	100003258	209	63990	232911	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4353	RMHBODZVODTFAH-UHFFFAOYAP	OC1=C(OC)C(C(C(CO)O)O1)=O	2-O-methylascorbic acid	17860-87-6	90149	HMDB0240294		54726398
beta-citrylglutamate	100003271	209	54923	208316	Amino Acid	Glutamate Metabolism	56	GAQNUGISBQJMKO-UHFFFAOYAK	OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O	beta-citrylglutamate	73590-26-8	19992713		C20775	189741
3-hydroxyindolin-2-one	100003823	209	42561	150385	Xenobiotics	Food Component/Plant	4793	SGZFJWQQBHYNNF-UHFFFAOYAL	O=C(N1)C(O)C2=C1C=CC=C2	3-hydroxyindolin-2-one	61-71-2	5872		C11130	6097
4-methylcatechol sulfate	100004111	209	46146	144253	Xenobiotics	Benzoate Metabolism	4506		OC1=CC(C)=CC=C1OS(O)(=O)=O	4-methylcatechol sulfate			HMDB0240459		54104170
guaiacol sulfate	100004208	209	46111	143736	Xenobiotics	Benzoate Metabolism	4502	AQTYXAPIHMXAAV-UHFFFAOYAZ	COC1=C(OS(O)(=O)=O)C=CC=C1	guaiacol sulfate		21078	HMDB0060013		22473
2-aminooctanoate	100004227	209	43343	143991	Lipid	Fatty Acid, Amino	1756	AKVBCGQVQXPRLD-UHFFFAOYAX	CCCCCCC(C(O)=O)N	2-aminooctanoate	644-90-6	62727	HMDB0000991		69522
2-aminophenol sulfate	100004322	209	43266	143737	Xenobiotics	Food Component/Plant	5251	VSTZVCJQGSLNLL-UHFFFAOYAM	NC1=CC=CC=C1OS(O)(=O)=O	2-aminophenol sulfate		158022	HMDB0061116		181670
6-oxopiperidine-2-carboxylate	100004499	209	43231	143979	Amino Acid	Lysine Metabolism	133	FZXCPFJMYOQZCA-UHFFFAOYAC	OC(C1CCCC(N1)=O)=O	6-oxopiperidine-2-carboxylate	34622-39-4	2282737	HMDB0061705		3014237
N-delta-acetylornithine	100004523	209	43249	124707	Amino Acid	Urea cycle; Arginine and Proline Metabolism	508	SRXKAYJJGAAOBP-UHFFFAOYAF	CC(NCCCC(N)C(O)=O)=O	N-delta-acetylornithine		8096135	HMDB0003357	C00437	9920500
acisoga	100004541	209	43258	144587	Amino Acid	Polyamine Metabolism	551	OAUYENAPBFTAQT-UHFFFAOYAN	O=C1N(CCCN([H])C(C)=O)CCC1	acisoga	106692-36-8	114601	HMDB0061384		129397
3-methoxytyramine sulfate	100004634	209	44618	143738	Amino Acid	Tyrosine Metabolism	206	ORZHQEJEAKXCJA-UHFFFAOYAN	NCCC1=CC(OC)=C(OS(=O)(O)=O)C=C1	3-methoxytyramine sulfate		21233674			54133459
O-sulfo-L-tyrosine	100005384	209	45413	143779	Xenobiotics	Chemical	6090	CIQHWLTYGMYQQR-QMMMGPOBBK	OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O	O-sulfo-L-tyrosine		448617	HMDB0155722		514186
N-acetyltaurine	100005466	209	48187	153116	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	473	CXJAAWRLVGAKDV-UHFFFAOYAS	O=S(CCNC(C)=O)(O)=O	N-acetyltaurine		140553	HMDB0240253		159864
3-hydroxypyridine sulfate	100006098	209	48448	155087	Xenobiotics	Chemical	6222		O=S(OC1=CC=CN=C1)(O)=O	3-hydroxypyridine sulfate	1955-23-3	16232314
dopamine 3-O-sulfate	100006361	209	48407	155061	Amino Acid	Tyrosine Metabolism	224	NZKRYJGNYPYXJZ-UHFFFAOYAU	NCCC1=CC(OS(=O)(O)=O)=C(O)C=C1	dopamine 3-O-sulfate		108936	HMDB0006275	C13690	122136
3-hydroxyhexanoate	100006367	209	53230	179135	Lipid	Fatty Acid, Monohydroxy	1980	HPMGFDVTYHWBAG-UHFFFAOYAJ	CCCC(O)CC(O)=O	3-hydroxyhexanoate	10191-24-9	133518	HMDB0061652,HMDB0010718		151492
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	100020004	209	61871	218621	Lipid	Fatty Acid, Dicarboxylate	1708		OC(C1=C(CCC(O)=O)OC(CCCCC)=C1C)=O	3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**		168762	HMDB0061643		194501
tetradecadienoate (14:2)*	100020343	209	62850	220619	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1551	HXHZGHRLVRFQDR-HZJYTTRNBB	OC(CCC/C=CC/C=CCCCCC)=O	tetradecadienoate (14:2)*	39039-37-7	4471834	HMDB0000560		5312409
ethyl beta-glucopyranoside	100020377	209	64131	233912	Xenobiotics	Food Component/Plant	5225	WYUFTYLVLQZQNH-JAJWTYFOBO	O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OCC)O	ethyl beta-glucopyranoside		108559	HMDB0029968		121667
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	100020893	209	62805	220431	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	448		OC(C(O)=O)C(O)/C=C/SC	2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*			HMDB0240388
cis-3,4-methyleneheptanoate	100021727	209	64390	237469	Lipid	Fatty Acid, Branched	1644		O=C(C[C@@]1([H])[C@@](C1)([H])CCC)O	cis-3,4-methyleneheptanoate
X-11299	999911299	209	46592	146353						X-11299
X-11381	999911381	209	46347	145026						X-11381
X-11478	999911478	209	46602	146364						X-11478
X-11612	999911612	209	47431	148921						X-11612
X-12007	999912007	209	46610	146372						X-12007
X-12015	999912015	209	47390	148867						X-12015
X-12026	999912026	209	47905	150050						X-12026
X-12104	999912104	209	52597	165325						X-12104
X-12411	999912411	209	46616	146378						X-12411
X-12844	999912844	209	46633	146573						X-12844
X-12906	999912906	209	47955	150146						X-12906
X-13728	999913728	209	46645	146585						X-13728
X-15245	999915245	209	46661	146603						X-15245
X-15674	999915674	209	46665	146609						X-15674
X-18887	999918887	209	47301	148778						X-18887
X-19438	999919438	209	46261	144424						X-19438
X-21286	999921286	209	46295	144528						X-21286
X-21733	999921733	209	46902	148140						X-21733
X-22143	999922143	209	47389	148866						X-22143
X-23195	999923195	209	48891	160486						X-23195
X-24295	999924295	209	52483	165167						X-24295
X-24337	999924337	209	52533	165260						X-24337
METABOLITES_END
#END