#METABOLOMICS WORKBENCH thaovu_20250114_103922 DATATRACK_ID:5527 STUDY_ID:ST003673 ANALYSIS_ID:AN006033 PROJECT_ID:PR002278
VERSION             	1
CREATED_ON             	January 17, 2025, 3:41 pm
#PROJECT
PR:PROJECT_TITLE                 	Identification of plasma metabolites responding to oxycodone exposure in rats.
PR:PROJECT_SUMMARY               	Metabolomics studies of prescription opioid medications including oxycodone can
PR:PROJECT_SUMMARY               	provide insights into biochemical mechanisms of the addiction cycle and
PR:PROJECT_SUMMARY               	prognosis prediction. Although oxycodone has an elevated abuse liability profile
PR:PROJECT_SUMMARY               	compared to other opioids, many human and rodent metabolomics studies have not
PR:PROJECT_SUMMARY               	been specifically focused on oxycodone. In this study, we investigated
PR:PROJECT_SUMMARY               	metabolomics changes associated with oxycodone exposure using plasma samples
PR:PROJECT_SUMMARY               	from 16 rats at pre-exposure and intoxication time points.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:DEPARTMENT                    	Biostatistics and Informatics
PR:LABORATORY                    	KechrisLab
PR:LAST_NAME                     	Kechris
PR:FIRST_NAME                    	Katerina
PR:ADDRESS                       	13001 E 17th Pl, Aurora, CO 80045
PR:EMAIL                         	katerina.kechris@cuanschutz.edu
PR:PHONE                         	(303)724-4363
PR:FUNDING_SOURCE                	DA044451
#STUDY
ST:STUDY_TITLE                   	Identification of plasma metabolites responding to oxycodone exposure in rats
ST:STUDY_SUMMARY                 	Metabolomics studies of prescription opioid medications including oxycodone can
ST:STUDY_SUMMARY                 	provide insights into biochemical mechanisms of the addiction cycle and
ST:STUDY_SUMMARY                 	prognosis prediction. Although oxycodone has an elevated abuse liability profile
ST:STUDY_SUMMARY                 	compared to other opioids, many human and rodent metabolomics studies have not
ST:STUDY_SUMMARY                 	been specifically focused on oxycodone. In this study, we investigated
ST:STUDY_SUMMARY                 	metabolomics changes associated with oxycodone exposure using plasma samples
ST:STUDY_SUMMARY                 	from 16 rats at pre-exposure and intoxication time points. Among the 798
ST:STUDY_SUMMARY                 	metabolites with low levels of missingness, 364 showed significant changes
ST:STUDY_SUMMARY                 	be-tween pre-exposure and intoxication (FDR < 0.01) including succinate,
ST:STUDY_SUMMARY                 	oleamide, and sarcosine. We identified four pathways including tryptophan
ST:STUDY_SUMMARY                 	metabolism that were nominally enriched among the metabolites that change with
ST:STUDY_SUMMARY                 	oxycodone exposure (p < 0.05). Furthermore, we identified sev-eral metabolites
ST:STUDY_SUMMARY                 	that showed nominal correlations with the Addiction Index (composite of
ST:STUDY_SUMMARY                 	ox-ycodone behaviors), 17 at pre-exposure and 8 at intoxication.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Kechris
ST:FIRST_NAME                    	Katerina
ST:ADDRESS                       	13001 E 17th Pl, Aurora, CO 80045
ST:EMAIL                         	katerina.kechris@cuanschutz.edu
ST:PHONE                         	(303) 724-4363
#SUBJECT
SU:SUBJECT_TYPE                  	Other organism
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#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           	F1417	UNCO-05151	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1423	UNCO-05152	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1422	UNCO-05153	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1421	UNCO-05154	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1474	UNCO-05155	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1454	UNCO-05156	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1478	UNCO-05157	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1463	UNCO-05158	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1419	UNCO-05159	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1403	UNCO-05160	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1404	UNCO-05161	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1473	UNCO-05162	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1466	UNCO-05163	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1451	UNCO-05164	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	M1455	UNCO-05165	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1530	UNCO-05166	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	BOX_NUMBER=Blood box 1 Baseline
SUBJECT_SAMPLE_FACTORS           	F1417	UNCO-05167	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1423	UNCO-05168	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1422	UNCO-05169	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1421	UNCO-05170	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1474	UNCO-05171	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1478	UNCO-05173	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1463	UNCO-05174	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1419	UNCO-05175	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1403	UNCO-05176	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1404	UNCO-05177	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1473	UNCO-05178	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1466	UNCO-05179	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1451	UNCO-05180	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	M1455	UNCO-05181	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
SUBJECT_SAMPLE_FACTORS           	F1530	UNCO-05182	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	BOX_NUMBER=Blood box 2 intox dissection
#COLLECTION
CO:COLLECTION_SUMMARY            	For this study, the Oxycodone Biobank20 provided 32 plasma samples from 16 rats
CO:COLLECTION_SUMMARY            	(8 females and 8 males; 2 samples per rat) at pre-exposure and intoxication time
CO:COLLECTION_SUMMARY            	points. While the rats were anesthetized for the intravenous catheter surgery,
CO:COLLECTION_SUMMARY            	200- to 400-μl blood (pre-exposure) was collected through retroorbital bleed in
CO:COLLECTION_SUMMARY            	EDTA-coated (Ethylene Diamine Tetra Acetic acid)tubes that were immediately
CO:COLLECTION_SUMMARY            	inverted five times. Blood samples were processed within 1 hour of collection by
CO:COLLECTION_SUMMARY            	centrifugation at 2000 x g at room temperature (RT) for 10 minutes to pellet the
CO:COLLECTION_SUMMARY            	erythrocytes. The supernatant plasma was immediately transferred into a fresh
CO:COLLECTION_SUMMARY            	tube, scored for quality on a scale from 0 to 5, snap-frozen on dry ice, and
CO:COLLECTION_SUMMARY            	stored at –80°C. Samples were shipped on dry ice overnight to the Metabolon
CO:COLLECTION_SUMMARY            	facility in North Carolina for metabolite characterization.
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	For this study, the Oxycodone Biobank provided 32 plasma samples from 16 rats (8
TR:TREATMENT_SUMMARY             	females and 8 males; 2 samples per rat) at pre-exposure and intoxication time
TR:TREATMENT_SUMMARY             	points. While the rats were anesthetized for the intravenous catheter surgery,
TR:TREATMENT_SUMMARY             	200- to 400-μl blood (pre-exposure) was collected through retroorbital bleed in
TR:TREATMENT_SUMMARY             	EDTA-coated tubes that were immediately inverted five times. Oxycodone
TR:TREATMENT_SUMMARY             	(Sigma-Aldrich) was dissolved in 0.9% sterile saline (Hospira) and administered
TR:TREATMENT_SUMMARY             	at 150 mg/kg per infusion intravenously. This dose of oxycodone per infusion was
TR:TREATMENT_SUMMARY             	selected based on previous studies and because it produces significant plasma
TR:TREATMENT_SUMMARY             	oxycodone concentrations (40 ng/ml). Rats were familiarized and trained to
TR:TREATMENT_SUMMARY             	self-administer during short access (ShA) and long access (LgA). There were 4
TR:TREATMENT_SUMMARY             	ShA sessions of 2 h and 14 LgA session of 12 h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Blood samples were processed within 1 hour of collection by centrifugation at
SP:SAMPLEPREP_SUMMARY            	2000 x g at room temperature (RT) for 10 minutes to pellet the erythrocytes. The
SP:SAMPLEPREP_SUMMARY            	supernatant plasma was immediately transferred into a fresh tube, scored for
SP:SAMPLEPREP_SUMMARY            	quality on a scale from 0 to 5, snap-frozen on dry ice, and stored at –80°C.
SP:SAMPLEPREP_SUMMARY            	Samples were shipped on dry ice overnight to the Metabolon facility in North
SP:SAMPLEPREP_SUMMARY            	Carolina for metabolite characterization. Samples were divided into five
SP:SAMPLEPREP_SUMMARY            	fractions: 2 for analysis by two separate reverse phase (RP)/UPLC-MS/MS methods
SP:SAMPLEPREP_SUMMARY            	with positive ion mode electrospray ionization (ESI), 1 for analysis by
SP:SAMPLEPREP_SUMMARY            	RP/UPLC-MS/MS with negative ion mode ESI, 1 for analysis by hydrophilic
SP:SAMPLEPREP_SUMMARY            	interaction chromatophaphy (HILIC)/UPLC-MS/MS with negative ion mode ESI, and 1
SP:SAMPLEPREP_SUMMARY            	sample was reserved for backup.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	High pH (LC/MS Neg)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 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). These data are normalized across batches to generate the
MS:MS_COMMENTS                   	Batch-normalized data and correct for minor instrument technical variation from
MS:MS_COMMENTS                   	batch to batch. Essentially, each compound is corrected in instrument batch
MS:MS_COMMENTS                   	blocks by registering the medians of each batch to equal one (1.00) and
MS:MS_COMMENTS                   	normalizing each data point proportionately (termed the “block correction”).
MS:MS_COMMENTS                   	For each metabolite, the raw values in the experimental samples are divided by
MS:MS_COMMENTS                   	the median of those samples in each instrument batch, giving each batch and thus
MS:MS_COMMENTS                   	the metabolite a median of one. Batch-normalized data simply reflect
MS:MS_COMMENTS                   	median-scaled raw data.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relativeMedian of peak area
MS_METABOLITE_DATA_START
Samples	UNCO-05151	UNCO-05152	UNCO-05153	UNCO-05154	UNCO-05155	UNCO-05156	UNCO-05157	UNCO-05158	UNCO-05159	UNCO-05160	UNCO-05161	UNCO-05162	UNCO-05163	UNCO-05164	UNCO-05165	UNCO-05166	UNCO-05167	UNCO-05168	UNCO-05169	UNCO-05170	UNCO-05171	UNCO-05173	UNCO-05174	UNCO-05175	UNCO-05176	UNCO-05177	UNCO-05178	UNCO-05179	UNCO-05180	UNCO-05181	UNCO-05182
Factors	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:baseline blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood	Sample source:EDTA Plasma | SAMPLE_DESCRIPTION:Intoxication blood
12,13-DiHOME	1.026084787	0.895209549	1.153725934	2.336024296	0.602460532	1.048173418	0.295478395	1.120505536	1.467333348	1.268200228	0.92267917	0.725789455	1.282854669	2.782995214	1.697756407	1	0.214749512	0.453439098	0.356332383	1.084835288	2.096552344	0.855636218	1.013948282	0.174814825	0.596005157	1.018693072	0.628354802	0.329825337	0.467255893	0.856615034	2.791823921
5-hydroxyindoleacetate	0.958940841	1.091996332	1.026161742	1.030859557	0.932979005	0.682543339	NA	NA	0.848240167	0.895852799	1.032089419	NA	0.675994211	0.843042585	1.02750025	1.138140083	1.428761402	1.268457717	1.287383695	1.15738765	0.8725984	0.724971426	0.667624192	1.64932401	1.319699097	0.973838258	0.777916361	0.624457318	0.802252865	1.179694664	1.106189729
kynurenate	0.909560876	2.829198859	1.115871909	1.36296745	0.751620947	0.678183408	0.57401079	0.344229408	0.829144292	1.669775735	0.859248489	0.703235805	0.869921485	0.722099194	0.54214384	1.174289279	1.18561787	1.282847229	1	1.183885367	1.151679548	0.735960209	0.757075476	0.749890817	1.046615668	1.086072773	1.102289067	0.356066698	1.201830012	2.014776594	1.695265657
guanosine-3',5'-cyclic monophosphate (cGMP)	0.446591328	1.423338656	1.240093355	1.007419236	NA	NA	NA	NA	1.510072473	1.859108218	0.885210662	NA	0.839466896	0.963333743	1.04796708	0.68699177	NA	NA	1	NA	NA	NA	NA	NA	NA	0.54165336	NA	NA	1.338926422	NA	0.759181919
cholate	0.943380412	0.034380527	0.022276576	0.33701241	3.864476668	0.334699548	0.448120311	0.032412131	0.58088199	0.002307976	0.699259719	2.562649345	1.019504628	0.016289686	0.687988498	1	6.174464052	6.559909038	7.365145279	6.617479118	7.841944733	0.638931359	2.132260812	2.161785986	0.51012018	0.068423744	9.732406943	1.989344423	3.822329575	7.168312539	1.404076634
4-hydroxyphenylacetate	NA	1.945605402	0.713941969	2.065607353	NA	1.884138477	0.991345205	NA	1.125448456	1.933693543	1.032044959	NA	0.802836518	0.943302154	0.783944462	NA	0.978604177	1.010958043	1.015689186	1.494174136	NA	0.412075525	0.674347774	1.135691137	0.668359328	0.717507939	0.722271599	NA	0.981893758	1.008654795	1.394001799
9,10-DiHOME	0.779924921	0.911625841	0.867627367	1.691931733	0.773037353	0.84526721	0.298923692	0.88123896	1.175893639	1.05828366	1.039238834	0.924830771	1.513239707	2.504662204	1.663728548	1.482102788	0.381693557	0.644783351	0.76583586	1.385556535	2.174384164	1.416986702	1.38963193	0.423718246	0.789669776	1.232718578	1	0.354679655	0.811477901	1.358469947	2.147608369
linoleate (18:2n6)	0.710346958	0.884678632	1.101382973	1.433530279	0.54548851	0.869032989	0.301574304	0.773548192	1.108496138	1.370152468	0.813748781	0.480833927	1.521071456	2.429199066	1.640695012	1.171926027	0.61615181	0.757455237	0.590428537	1.434036125	1.682853113	1	1.089922997	0.374199825	1.192207034	1.617880877	0.936995257	0.365559665	0.826595061	1.150157326	1.109780614
laurate (12:0)	0.898926717	1.486253018	1.400420263	2.005060683	0.583676374	0.995191836	0.44896185	0.913194477	1.06501026	1.425267262	1.247004728	0.595837831	1.717219889	2.495780617	1.567147203	1.931347487	0.656554039	0.72986213	0.719348934	1.268740503	2.301401132	0.814462258	1.042449654	0.503098509	0.914899371	1.934574384	0.778773588	0.579101179	1	0.84589816	1.958564286
N-formylkynurenine	0.797556342	1.010801609	0.568511603	0.916127864	0.908291994	0.586666016	0.763669807	0.842486019	1.139970366	1.01443853	0.712135147	1.055603552	0.712780781	0.71227217	1	1.51683063	0.783614812	1.601977779	1.517090742	0.68587314	1.502166825	1.645193505	1.683276666	1.040017743	0.91288111	1.392984876	1.492205934	0.346041655	1.413071549	1.425770581	0.751623377
N-formylmethionine	0.983277995	1.144089026	1	1.078709011	0.821661292	0.805840645	0.57000067	0.755733956	1.068246754	0.998687194	1.003040886	0.85976136	1.2446507	0.910767494	0.938236898	1.060804333	1.353980997	1.15333799	1.317890325	1.364175334	0.990448669	0.854397229	0.630424174	1.000135873	0.784682659	1.028476016	1.134227674	0.303325072	0.954557024	1.082938312	2.06411888
S-adenosylhomocysteine (SAH)	1.496344204	NA	1.648596154	0.993562952	1.952825488	2.235165807	0.744658674	0.540971354	1.813015447	1.40153757	0.895685246	2.885083946	1.006437048	1.090398324	1.815939067	0.815115369	0.432248289	5.601141991	0.446185058	0.476351729	1.331096129	1.177557786	0.530009051	0.541474725	0.688077733	0.669386904	0.428017938	0.197372301	1.424804499	0.940449678	1.229227046
adenosine 3',5'-cyclic monophosphate (cAMP)	1.384172588	0.911872642	1.257965468	1.54236017	1.058063544	1.061451332	0.778034186	0.716230293	1.351743413	1.596946183	1.022156838	0.620558136	1.243978423	0.977843162	1.300346471	0.439207315	NA	NA	0.686256222	NA	0.715871322	0.542296068	NA	NA	NA	0.458312901	NA	NA	0.337326885	NA	2.546286414
adenosine 5'-diphosphoribose (ADP-ribose)	0.917796003	1.365805881	1.037028003	0.774120032	0.693714843	4.637540206	0.679644507	0.905356789	0.491600482	NA	1.06536685	1.862848519	1.236916721	1.642098203	2.541822284	0.751063278	NA	NA	0.453749295	NA	3.842566198	0.739241452	NA	NA	NA	0.962971997	NA	4.29468437	0.588034879	NA	6.463231147
arachidonate (20:4n6)	0.943256019	1	1.177159428	1.281771978	0.67494434	0.57169961	0.321720451	0.782538259	0.766363005	1.10835612	0.983404509	0.833156201	1.071340039	1.0504978	0.877812394	1.243651104	0.979921863	1.329958182	1.290912812	1.451058074	1.209577276	1.152816736	0.964356568	1.17457525	1.594000153	1.402992101	1.168626807	0.340273	0.880793114	0.987248565	0.717834696
3-(4-hydroxyphenyl)lactate	0.922126521	2.517501179	1.275540245	1.352163183	0.727348008	1	0.774982077	0.669348798	1.243037703	1.523014464	1.043587077	0.727370928	1.545158984	1.073929446	0.959296351	0.810724638	0.934989004	1.475615388	1.866636718	1.34187	0.970782713	0.663343331	0.668743824	0.959541175	0.863403877	1.316527563	0.73416636	0.329953702	1.030637618	1.156743928	3.405935898
corticosterone	0.905436909	0.747113994	1	0.501941532	0.927345462	0.984525864	0.312358271	0.245143773	0.618494566	1.702756431	0.255453146	0.900888419	0.620519262	1.297357664	0.729657456	2.754285015	3.285990063	1.998608572	2.435560035	2.627724741	2.27912293	1.739103501	0.65720994	2.152505043	3.176227177	3.561191066	1.657832684	0.295570239	0.991698522	1.117774509	1.637759033
deoxycholate	1.511323582	0.695099053	0.364406245	1.246555157	NA	0.740229619	0.177723849	1.135577794	1	0.599262268	1.094400858	NA	3.317215908	0.575563388	0.65503195	NA	NA	NA	NA	NA	2.307576115	0.764322159	0.835443134	2.429270323	0.632503885	0.519528164	9.558851178	1.283115969	1.612979944	3.270176163	NA
flavin adenine dinucleotide (FAD)	1.50128655	3.467067669	1.278571429	1.447568922	0.916215539	1.180300752	1.206917293	0.856123642	1	1.149064327	1.839081036	1.012606516	0.784352548	1.058654971	1.259590643	0.777627402	NA	0.819381788	0.705981621	NA	0.873809524	0.535522139	NA	NA	NA	0.754828739	0.328504595	0.275472013	0.582130326	NA	1.807284879
glycocholate	0.154629512	0.046009561	0.195115497	0.115605497	0.327459239	0.691255302	0.650963531	2.083408934	1.133390847	0.362000502	0.277846907	1.260168217	0.334181863	3.876364993	1.97067411	1.590818242	0.967708293	1.878709562	1.834146789	0.599802855	22.25293873	0.587201076	7.58133985	1.492813566	1.043800837	1	1.310287677	0.539130283	0.799786914	1.61829151	1.096617173
histidine	0.987227846	0.919230924	0.882210158	1.088758948	1.055253938	0.940787598	1.065722411	0.868674935	0.789702955	0.955064763	1.107243468	1.042418132	1.122121779	0.730762226	0.820137553	0.773977152	1.030132193	0.946756451	0.990101986	1.099475062	1.005346175	1.053111733	1.144978391	1.192158838	0.808516904	1	1.206047879	0.572602966	1.118585698	1.178974441	0.948524692
inosine	1.374860738	0.782912239	11.98345606	1.561041786	3.30882902	3.368490674	0.675100313	7.407634081	1.59611094	0.886164881	1.082728515	7.123462234	1.475858724	2.036306715	4.406226024	1.321342799	0.442168232	0.42362832	0.397730647	0.216132399	1.043326425	0.387065861	0.37247968	0.332151623	0.215788468	0.451330893	NA	0.966862149	0.541731705	0.099466467	1.033137851
lithocholate	1.173819163	NA	0.391149886	0.732321203	0.60532974	0.505946343	0.295159216	1.008548329	2.264552113	0.991451671	0.779596339	1.122089813	1.655684531	0.231370568	0.547887171	3.649127498	4.742695559	5.4647284	14.35315806	29.47208222	0.988103284	0.623943384	0.638199557	4.65666943	1.907098392	1.366657754	1.314674453	0.525626848	0.84962895	1.200479953	0.387646979
malate	0.794109455	1.885784039	1.325785379	1.266947892	1.427033907	1.93951864	1	0.755356462	2.184008144	1.463289054	0.97674776	1.742744227	1.161209355	1.467282654	1.753590322	0.422048403	1.429696453	1.190880144	1.016853138	0.840165063	0.456225851	0.745793113	0.755258497	0.867487093	0.502280596	0.584931454	1.755877956	0.293950841	0.788693256	0.723838487	0.661193992
palmitate (16:0)	0.873277285	1.151650417	1.17409039	1.67042085	0.685189582	0.920397028	0.586375993	0.906999298	1.199695315	1.360230097	1	0.603881725	1.305674866	1.982056865	1.45516209	0.996760366	0.828438216	0.81018243	0.776100796	1.374044457	1.432800001	1.00664156	0.965782122	0.597317142	1.12735048	1.383424795	1.003439401	0.541403787	0.889816323	0.982550168	1.330896961
pelargonate (9:0)	0.859019586	0.882723337	0.981556527	0.763620764	0.844495026	0.761816125	0.738210465	0.933796843	1.014043559	1	0.919565374	0.876980877	0.852726398	0.900792174	0.926222563	1.385494113	1.009928464	1.092385183	1.256869621	1.088766452	1.274192729	0.996047996	1.024059479	1.041478314	1.063402245	1.118755119	1.203329658	1.115996752	1.094270185	1.403552313	0.81578627
stearate (18:0)	0.931733247	1.074602989	1.057155795	1.276136857	0.92733851	0.944769925	0.766323698	0.880517692	1	1.275063681	0.984901577	0.868954949	1.125928181	1.204030743	1.107637002	0.942717149	1.057224912	0.935760642	0.95316762	1.303746552	1.200871797	0.958443462	0.982220349	0.89965632	1.05144771	1.174948936	1.069782075	0.658665579	0.975868318	1.025579374	1.011077584
palmitoleate (16:1n7)	1.02955926	1.058617347	1.712856746	2.921891167	0.266925249	0.833667154	0.200524343	1	1.543599703	1.621822953	1.018893427	0.224273018	1.874371531	4.817305285	1.542155372	1.715349493	0.433549467	0.455639926	0.3562148	1.147734397	2.41810296	0.927291805	0.958949572	0.22137143	0.653214644	1.63045464	0.589723943	0.39159498	0.598850454	0.5070155	2.608655165
phosphoenolpyruvate (PEP)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
pyridoxal	1	0.854538161	0.470644934	0.629392117	0.619676739	0.442416712	1.068503511	0.459461455	1.211942881	1.411535044	0.850100427	1.056339441	1.322753902	0.420775447	0.488540729	1.138029401	2.03971535	0.560903927	1.333962453	1.665421891	0.709591689	0.982452426	1.451620901	1.082093897	1.780259745	0.58308981	2.424157374	0.26232077	0.806661894	1.267127619	1.377944212
riboflavin (vitamin B2)	1.55165427	2.289933083	2.013967315	1.772841185	1.036879149	1.675811139	0.587762937	0.628193234	2.518174305	1.593012344	1.426089738	1.020579061	2.554525581	1.137534992	1.271825429	0.714095284	0.654202991	1.011439921	0.902628702	1	0.71729185	0.896803434	0.675952438	0.778671785	0.636129995	0.466162788	0.862395692	0.331978992	0.665322989	0.742168546	2.82940361
myristate (14:0)	0.995545862	1.278635846	1.491218316	2.27297133	0.536073584	1.058873946	0.327647371	0.966795412	1.125050474	1.747890101	1.233208113	0.483799366	1.76117816	3.042129963	1.917828054	1.332772754	0.569439645	0.678066831	0.584210072	1.496298839	2.21669976	0.870528202	1	0.336207024	0.943908375	1.631083444	0.776448142	0.468744443	0.817919714	0.798786381	2.162204804
uridine	1.244974582	0.564215503	1.455793776	1.25601093	2.043995523	1.231211105	0.502469552	1.552157654	1.531821688	1	0.738466646	3.285099817	0.705543132	1.320625032	1.471392512	0.700560833	0.959818952	1.799240294	0.812265804	0.7989303	0.783777893	1.138291207	0.805115733	1.338200399	0.684449398	0.742619942	1.036963606	0.44796142	1.044504981	0.912398463	0.534094602
2'-deoxyuridine	0.876068684	0.990008419	0.9019072	1.38813381	1.005745363	0.958897097	1.314797941	0.874659162	1.239246626	1.036845143	0.755931398	1.262001304	1.49984995	0.786966677	1.040136064	1.079544961	0.743342115	0.903347954	0.862378127	0.875213873	1.606667391	1.140063415	1.098915021	0.883575949	1	1.402846881	1.216051981	0.68037465	0.733903886	0.893399826	1.962801798
pseudouridine	1.108846637	1.318213801	1.299427733	1.428069351	0.853068173	0.7446093	0.696086077	0.789218005	1.122937738	1.26561267	1.239384115	0.62740082	1.002777181	0.952988901	0.937605127	0.930886708	0.990387355	1.193511311	1.1884227	1.134730961	1	0.900117691	0.915477109	1.275588084	1.109139984	1.192849825	0.879791372	0.414117796	0.976304884	0.981646506	1.587216108
pyruvate	1.093710032	1.286573911	0.961664171	0.83452272	1.248897876	1.289245054	1.073792159	1.168845786	1.135425038	1.208673672	0.911784811	0.799899783	1.059624141	1.206864223	0.828724197	0.778932628	1.511648463	1.661198602	0.995289884	1.30620415	0.832733461	0.687566379	0.652457675	1.45308081	1	0.739679406	1.211446318	0.124843925	0.713796567	0.697521724	0.519759554
thymidine	1.003890933	1.125077526	1.136431538	0.782723531	1.008824157	0.474780103	0.907452189	0.842122705	1.181063304	1.046128012	0.524718721	0.957393215	0.768414727	0.599939581	0.694075616	2.221464623	1.196380118	1.503055453	1.973703866	1.177529025	1.022320784	0.727093623	0.817533941	1.690742603	1.918159439	1.351543826	0.844836796	0.231866418	0.840671496	0.839173122	1
thymine	1.556864188	3.027965571	1.56622694	1.126422977	1.079372459	0.813526271	1.257815745	1.537652252	2.354282221	2.770771857	0.859965519	0.66841438	1.455449444	1.261453228	1.108214039	0.847959673	1.336940683	1.416732852	0.634760131	NA	0.920627541	0.53208841	0.495175492	0.788408268	0.746402874	0.82187311	0.716403326	0.446110369	0.458637085	0.699007979	2.734263582
caprate (10:0)	0.620301534	1.409453501	1.053272567	1.980601523	0.577431472	0.86215113	0.386048945	1.109453879	1.387445748	1.354450606	0.859574829	0.822979028	1.587842626	2.398984507	1.551296016	1.262918399	0.41871759	0.611611518	0.508869211	0.851922144	1.208006859	0.865515025	1.188905148	0.479827713	0.66089963	1.30559332	0.962818233	0.477480609	1.348498518	1.018196276	1
margarate (17:0)	0.71014653	0.939311842	0.986536127	1.236175861	0.640672885	0.854138257	0.487353222	0.751450288	1.011799442	1.123409771	0.818030553	0.57836528	1.481676001	1.477175464	1.453944051	1.178854435	0.980006878	0.977697875	0.979173052	1.84445085	1.477747852	1.068984997	1.044819636	0.71246627	1.139671729	1.301915704	1.160556468	0.462133305	0.860748792	1.204409046	1
nonadecanoate (19:0)	0.776857819	0.971856799	1.068352355	1.090950625	0.838215896	0.819596007	0.5714079	0.751972145	0.95999484	1.21830755	0.766317034	0.675732044	1.255863387	1.120688982	1.068052265	1.010870454	0.890083293	1	0.907659601	1.535653299	1.266813411	1.094432558	1.083281872	0.813832084	1.146608517	0.943212014	1.311701666	0.418238228	1.022381221	1.241120923	0.942621138
arachidate (20:0)	0.977015764	0.940401754	1.026163659	1.122164264	1.141158327	0.886765711	1.061608077	0.768256318	1.002207435	1.134735314	0.86705603	1.020377754	1.046128655	0.884325742	0.928976544	0.921893938	1.053670931	0.948044392	0.907334361	1.239771193	1	1.094861219	1.157972376	0.907382328	1.062977087	0.811518788	1.192577949	0.739125858	0.930174233	1.262363005	0.96805803
heptanoate (7:0)	NA	0.915710145	0.622538551	0.808795064	0.927865553	0.691162223	0.528916494	NA	0.790205667	0.719544287	0.847699036	0.587576648	1.026333938	1.660156974	0.799010732	1.270942242	1.72368846	1.424028703	0.945233993	1.192725924	1.395650806	1.089448715	1.026617301	1.041039606	0.973666062	1.093915837	1.029042548	0.784250892	1.554337839	1.534398303	NA
caproate (6:0)	0.583363142	1	0.964930958	1.19750469	0.79333588	0.763068828	0.605588212	0.776678616	1.403450364	0.848104802	0.829651727	0.7256161	1.30895252	1.589694943	0.984195398	0.576765947	1.208886263	1.06870605	1.068905247	0.912114534	1.293718788	1.538339703	1.522579434	0.674245677	1.564810468	1.6034268	1.531370835	0.788957184	1.792069641	1.648360965	0.520758116
caprylate (8:0)	0.630037678	1.432525899	1.021766918	1.760027673	0.664677361	1.363714999	0.50491136	1.180484728	2.215991909	1.404461465	1	0.929602172	1.268072733	2.917046458	1.531579599	0.826288782	0.47511193	0.476399374	0.657091565	0.792126767	0.803855974	1.277252985	1.443271329	0.4817014	0.734158335	0.890269468	1.345828816	0.636051605	1.978551806	1.488311784	0.396415569
pentadecanoate (15:0)	0.774532478	0.926747099	1	1.193243614	0.721394546	0.895008056	0.500157267	0.850196931	1.11983782	0.961955942	0.77124006	0.607535729	1.486919302	1.755350808	1.427189765	1.232102689	0.945829905	0.892074017	0.913641579	1.893711932	1.411743492	1.183604599	1.178563118	0.630192614	1.221823048	1.397502297	1.304536551	0.559044449	0.912579795	1.288563892	1.185279853
5-oxoproline	0.960860038	1.809989997	1.109178536	1.256734244	1.020913507	1.109750706	1.021580212	0.907141616	1.362452309	1.285583407	1.353752521	1.024379551	1.421965395	0.926395273	0.980500095	0.846289855	0.716985887	1.463335209	0.748503834	0.805613477	0.902475088	1	1.12419469	1.283865659	0.836336021	0.750426031	0.814027902	0.64930803	0.995920194	1.001201928	0.936492872
pantothenate	0.897270717	1.213946676	0.966062879	1.029438932	1.469231985	1.69020405	0.493646267	1	0.939160615	0.981677901	1.155658324	2.011010656	0.922194235	0.967033362	1.428490622	0.742057351	0.999261424	0.939138736	1.006843475	0.926359865	1.061431726	1.440430654	1.194753744	1.305340355	0.615665741	0.735821906	1.546399923	0.943044051	1.499991493	1.416516673	0.983458025
N-acetylleucine	1	0.77839846	0.94231208	0.72214592	0.979397249	0.772638469	0.702841639	0.595857501	0.568944947	0.945504469	0.664894808	0.793706279	0.759685281	0.518583875	0.923966168	2.764470605	4.683095118	1.768298646	3.989913225	1.845354955	2.279272075	2.572024331	1.748808559	2.36035201	1.189207162	1.555072508	3.376813783	0.324488164	1.66799375	2.266509039	7.043267841
N-acetylmethionine	1.007333481	0.284141262	0.96759783	0.636806636	0.835053065	0.774614975	0.661414877	0.616303696	1.057620693	1.081023522	0.836702088	0.692815343	0.906909736	0.802160986	1.036504946	1.773535829	1.997147249	0.978263871	1.89642215	1.461206287	1.191731988	1.039233116	0.764874038	1.143241951	0.907073039	1.101993643	1.007926928	0.270917089	1	1.191774918	2.677810831
N-acetylvaline	0.991900418	1	0.708801983	0.702519068	0.724843747	0.600300373	0.745804285	0.480164221	0.718764141	1.609219751	0.777100809	NA	0.7886173	0.594535569	0.89547276	1.382897093	2.397273031	1.157669681	2.904411813	1.562432367	1.588318238	1.538350046	1.02761728	1.251264125	1.395777724	0.958846252	2.153144409	NA	0.984450114	1.579490677	4.113925379
erucate (22:1n9)	1.084407194	1.783392739	2.736107947	1.781410432	1.190853732	1.037801367	0.99175407	0.458239595	1.188109302	2.602958942	0.72151205	0.763356623	1.264897385	1.293453438	1	0.617879612	0.632910735	0.80237828	0.670299498	1.285485552	0.967034973	0.821394089	1.091323974	0.747892398	1.017754949	0.641359728	0.873381616	0.412843331	0.807091104	1.137985664	1.035398597
thyroxine	0.79275095	0.802066252	0.861673865	1	0.783008814	0.58545312	0.435573384	1.219582209	0.530257376	0.809965028	0.786354068	1.166063783	0.960113998	0.791507972	0.966478047	1.579636919	0.949896246	1.479737108	1.368638296	1.2170728	1.738551466	1.618594206	1.79817315	0.907829169	1.867058541	1.221843023	1.83967737	0.499027194	1.361288307	1.559153574	1.430348184
guanosine	0.694947562	1.437056526	1.358497677	0.932921659	0.678502316	0.920933806	0.458031644	0.738579287	1.214737666	0.577199887	1	2.083443862	0.707239822	0.696491343	1.036731824	2.988164351	NA	2.375261827	0.563798714	NA	3.547251999	0.623440818	NA	0.390561922	NA	1.756046473	NA	3.272705529	4.117022896	NA	1.775398085
gamma-glutamyltyrosine	0.855802659	1.65921716	1.084205165	1.148106377	0.69008348	0.854510965	0.723868291	0.700663562	1.134728855	1.399493656	1.015475233	0.851787335	1.388049985	0.979421469	1.104078063	0.632190492	0.842566854	1.429660248	2.045869162	1.439295547	0.928106524	0.90319233	1	1.15248485	0.610399982	0.775140426	0.988331943	0.27794008	1.018234291	1.520961611	2.254385486
chenodeoxycholate	0.498132712	NA	0.074223565	0.112156282	4.333110627	0.602030362	0.336238018	NA	0.723042474	0.044770258	0.472782579	2.807906979	0.341799555	NA	0.783859183	2.081118861	8.230962021	8.8941948	22.11045094	44.89069302	1.752872012	0.231017931	0.793158604	1.671388432	0.329236244	0.098643012	5.323168656	1.536874054	1.206841396	1.950999674	1.221970264
citrate	1.241139479	1.369930849	1.017112122	1.262870833	0.800091923	0.760738425	0.773435844	0.590363782	1.234952731	1.232987699	1.254722008	0.711755761	1.067302848	0.951050763	0.829991254	0.985067304	1.063448302	0.780545592	1.304658282	1.010669553	1.328954554	0.928725156	0.897657603	0.88835243	1	1.292221897	0.984945357	0.652544543	0.976459735	1.090554015	1.560859219
5,6-dihydrouracil	NA	NA	1.049575167	NA	0.831330832	1.663309634	NA	0.663779757	0.930401203	NA	2.159392177	0.950424833	NA	0.604558119	1.055125644	1.294245619	NA	0.703984184	0.778379332	1.110371231	1.505632508	NA	NA	0.864300062	NA	NA	NA	NA	NA	NA	1.601369283
urate	1.004659762	1.024248321	2.430063299	1.1111558	1.432367451	1.665560389	0.471690356	1.254982243	1.775828219	1.167512033	1.366867491	1.483001649	1.284798343	1.110628502	1.91097483	0.281824185	0.145526976	1	0.245919864	0.173463486	0.310890332	0.416301186	0.191497025	0.299177084	0.187365841	0.203603789	0.165178907	0.199560442	0.28035039	0.22733441	1.010701094
ursodeoxycholate	1.15838328	NA	NA	NA	3.915985098	0.488965555	NA	0.175448056	0.471790513	NA	0.12041575	2.275291847	0.2197504	NA	0.864787426	0.399902265	1	5.986511739	4.695038906	12.64285052	3.052140354	0.444866199	0.955163038	0.266125226	NA	NA	6.916415716	1.847259871	2.808818702	2.332450516	0.345275099
valerate (5:0)	NA	0.874237322	NA	1.084115549	0.63158134	0.607658752	NA	NA	1.344271566	NA	0.489293377	0.570140813	0.915884451	0.625252568	NA	0.514915384	1.386796823	1.482518436	0.618221862	0.627653921	1.715938446	2.666044304	1.841590292	0.856137659	1.289290535	1.255540873	2.227554457	0.81105759	4.841959731	2.432192336	NA
oleoyl ethanolamide	1.163734928	1	1.068211527	1.799816343	0.933251206	0.735329809	0.806069547	0.928960857	1.178695951	1.40788086	0.977899268	0.92797483	1.677894334	1.271712886	1.374592605	1.083906007	1.359542095	0.996656372	0.933296368	2.089897441	0.884521877	1.289000566	0.778621351	0.649470146	0.910723112	0.916602479	1.294828081	0.14947391	0.796677614	1.053460421	1.789186649
4-hydroxyphenylpyruvate	0.230480733	14.62264145	0.470111501	0.336795006	0.659899469	0.302236039	0.233589483	0.550921391	0.901180797	0.486341029	0.28325313	1	0.659240126	0.775283011	1.163008953	1.385460094	3.256145179	1.514628161	1.994340518	2.023383912	1.364656283	0.787741508	1.05979462	1.269091208	1.281041615	0.79200007	1.282411697	0.26500152	1.106516922	1.536921001	5.080403124
butyrate/isobutyrate (4:0)	0.722190853	2.591351367	0.853176966	0.99326977	0.60984428	0.534553418	1.135085646	0.35703791	1.057246831	0.783586092	0.600058908	0.521802508	1.01826783	0.935297096	0.624358135	0.557554446	1.214853324	1.672702352	1.023792038	0.755421848	1.107133195	1.925155019	1.118568328	0.880178061	1.288529583	1.29848259	2.212656932	0.634735586	2.59777291	1.907364368	1
dihomo-linoleate (20:2n6)	0.858112759	0.966257069	0.920847473	1.169451083	0.543920477	0.63700996	0.361781215	0.600205076	1	1.482152323	0.900498413	0.482494145	1.683063894	1.162870219	1.198300158	0.974303099	0.791411654	0.850862449	0.909643238	1.611632221	1.431651366	1.479974508	1.372021583	0.552306755	1.195504511	1.236012767	1.446319017	0.346316167	1.044012953	1.7158232	1.15836875
2-hydroxystearate	0.797554669	0.598523855	0.879887861	0.998581719	1	0.899664829	0.54239702	0.936454253	0.926769047	0.852009839	0.944434533	0.866556092	0.984179048	1.177696217	0.940358348	1.134759643	1.341495063	1.029337512	1.723455228	1.975325441	1.319795119	1.082305202	1.130192411	1.185658528	1.307316201	1.474547275	1.368526973	0.385471526	1.273012159	1.180457964	0.877247494
glycerol	1.922605955	2.234396451	1.799581861	2.923102953	1.224915797	1.662614802	0.819493327	1.0109213	1.944177613	2.08665385	1.606572521	1.442513166	2.948806343	2.648778876	1.493131172	0.677937385	0.385314722	0.506713434	0.611319489	0.972906315	1	0.687240595	0.546524212	0.329431307	0.827255797	0.873714119	0.503020798	0.212916639	0.671009959	0.481121945	3.58308822
cinnamate	0.23539908	0.380639069	0.242465183	0.541285654	0.208800849	0.36708071	0.196490264	0.196483876	1	0.288378352	0.321972419	0.188903546	0.2555519	1.480015927	0.35042634	2.46125035	5.067849283	2.987003778	2.353205085	3.206871698	2.693898366	2.028930886	1.402939295	1.637521785	1.709101614	5.033499313	1.910787386	0.651173833	3.599273055	3.252345165	0.490603903
12-HHTrE	0.396729604	0.342666412	1.374880992	NA	NA	1.130428786	NA	0.24967078	0.265604563	0.240125637	0.257536459	0.923205086	0.533284544	0.481975228	0.606146618	1.901251924	1.076794914	3.622487476	NA	0.827175296	6.289668734	8.763491329	0.549540872	3.289206047	6.332549583	0.557395428	NA	2.361253971	5.196762081	4.002111009	1.284699298
beta-hydroxyisovalerate	0.970692765	1.496282794	0.86653942	0.657915883	1.077458175	0.902672189	1.186951128	0.633414771	0.493898819	1.193542846	1	0.644935724	0.973374498	0.644169379	0.656056803	1.154776061	3.199455064	1.752708932	0.922956014	1.584352424	0.980084556	1.926391686	0.878232156	1.364232748	1.883017283	2.679165513	1.700934312	0.60481853	2.071319775	0.979398376	1.498494985
palmitoyl ethanolamide	1.07427374	1.075466472	0.803113286	1.556314036	1.05229696	0.865657539	0.899866722	0.860595585	0.999025406	1.301674302	1.016526447	1.008515202	1.414732924	1.16510152	0.91407955	0.849946377	1.067860267	1.052181903	0.873155456	1.343239796	1.032894107	1	0.777171491	0.672224594	0.814347147	0.883936381	1.145881924	0.413353811	0.836267701	0.995116618	1.578964494
linoleamide (18:2n6)	NA	NA	NA	NA	NA	NA	0.023983737	NA	NA	NA	NA	NA	NA	NA	NA	2.023951061	1.836517085	0.821869223	5.816166125	0.782704453	2.126620185	1.651154826	0.510565994	0.231504878	0.699763261	1.86683492	1	NA	0.781120281	2.075697954	NA
oleamide	0.257260049	0.132703509	0.140660315	0.195837868	0.282130608	0.166460955	0.417485313	0.195629118	0.273205474	0.247728325	0.129634813	0.265468856	0.155471555	0.20433192	1	38.51351209	34.93841196	21.6925774	59.62959317	18.65742948	40.40757255	36.85436329	11.29511028	7.363687869	16.01988487	36.74904677	22.13631588	11.27115944	17.55643309	49.3752499	0.070893139
biopterin	1	1.038281587	1.171996151	1.372711788	1.255837361	1.626834718	0.593303764	1.303675519	3.48457012	1.370571514	1.068709974	1.371893285	1.554198144	1.368901326	1.592324879	0.754310965	0.789379376	1.092911104	0.885005918	0.65485737	0.800368326	0.903267374	0.795291398	0.800528708	0.649459678	0.599508898	0.836725326	0.352934995	0.798145096	0.817219525	1.672012742
glycochenodeoxycholate	0.236693124	0.127169151	0.342804852	0.226102847	0.334872171	1	0.147133312	0.718256452	1.777523015	0.205872833	0.239209866	2.668646416	0.257854091	2.059550139	2.073665535	6.353707623	1.376492625	4.267463044	11.50885384	6.446106	19.68909751	0.349378417	5.29871523	1.763445865	0.175897674	0.13556171	1.98257217	0.766929939	0.339490551	1.494404494	2.662124156
taurochenodeoxycholate	0.844294895	0.882004633	1.130091715	1	2.01947455	0.279390952	0.717290873	0.460017724	6.298081642	1.142300363	0.773502547	1.304459085	0.418582058	0.922261568	0.429202122	3.799682759	4.518883994	1.138257559	1.327712073	1.008027779	2.298054197	0.862991325	0.804448093	2.065554989	1.87942299	1.220636002	0.625082247	0.40241252	0.753292585	0.288978891	1.918680146
taurocholate	1.302454428	0.557466526	0.817246503	0.825675311	2.198478916	0.25512483	2.606606158	0.460444415	4.909084749	1	1.596162984	0.580329376	0.886913298	1.04083636	0.367720392	0.716426317	1.904075356	0.696345181	0.33076635	0.121365019	3.672902656	1.098152684	1.337346175	1.399979834	1.55123478	1.440322925	0.514859621	0.417049463	1.224939295	0.404188161	1.172991551
taurodeoxycholate	0.885869851	NA	0.24326034	NA	NA	0.381553908	0.586238492	1.808491649	NA	0.447910088	1.04527062	NA	1.64937853	2.46972797	0.400248277	0.9119695	NA	0.12844933	NA	NA	3.461538644	1.576267317	1.094367516	1.784513223	NA	NA	2.278590133	0.95472938	1.572033316	0.769978965	NA
2-hydroxyhippurate (salicylurate)	1.748594633	2.067505064	2.420291368	2.812665145	4.952371691	6.623465956	0.534158132	0.728950327	4.326652403	4.149393498	2.620757214	5.412231557	1.057253592	2.51482692	5.12115807	0.282245172	0.859425329	0.893723405	0.840559016	1.232752527	0.303620985	0.17893823	0.210783732	0.942746408	0.514547033	0.476776455	0.38082249	NA	0.316481577	0.630320827	3.12536587
azelate (C9-DC)	0.854182719	2.976529046	1	1.54187522	1.496335751	1.090862809	0.817135416	0.192285763	3.220910199	1.836642627	0.822542764	0.5966513	1.218834672	3.189143998	1.235971323	0.569456061	0.872776013	0.936468969	1.359289888	1.262374088	1.116999357	0.498492927	0.594717114	1.18709866	0.7905275	1.235483488	0.798520166	0.274301679	0.750813229	0.657177105	4.634287298
eicosapentaenoate (EPA; 20:5n3)	0.763360418	0.758135864	0.944724935	1	0.644392161	0.465478874	0.46522995	1.220041707	0.856260327	0.834418006	0.889348782	0.72482033	1.153085621	2.665821061	0.898029201	2.185848338	1.387899088	1.354282576	0.855404273	2.229659259	2.801361625	1.411124846	1.780752773	0.74750691	2.002694179	3.313069253	2.009698434	0.660612764	1.723140278	1.398164779	0.886511113
benzoate	0.901774481	0.661445084	1.225307051	0.578982783	0.750088975	0.623939627	1.625239435	0.626671475	0.82301185	0.759406609	0.757206032	0.587887311	1.321036583	0.667160112	0.71269418	1	1.644843932	3.063388138	0.901434993	1.080085885	1.820085407	1.424628732	2.187652014	1.853206591	3.509378357	1.867783945	1.829990111	0.636322501	1.716925589	1.618637237	0.538678894
3-phenylpropionate (hydrocinnamate)	0.396815184	0.425455677	0.226330143	0.325179185	0.818900353	0.210043831	0.561958028	0.373338201	1	0.414354348	0.562083544	0.72096545	0.313729174	0.549868682	0.346345	6.62581438	6.472565067	4.377859563	5.793863759	5.528373102	6.024888327	7.099512408	3.583426511	5.239933086	7.472263422	6.147873372	5.583786185	1.777458067	8.484246936	7.36261035	0.753594569
phenylacetate	NA	1.141649507	NA	0.675210065	NA	NA	NA	NA	NA	0.453849948	NA	NA	0.314502912	NA	NA	1.014299206	0.936837984	0.942699221	1.36800384	1.949606634	0.485098082	0.577590611	1.448919874	2.685636431	0.985700794	0.855793667	1.518352307	NA	1.405825406	1.817279811	NA
hippurate	1.316328516	1.088078262	1.414440603	1.000843042	1.303169767	0.869764067	1.428376473	0.886635498	1.644769208	1.656702516	1.325206905	0.940773685	1.095270165	1.617415463	0.940404599	0.604440261	0.801822113	1.193094303	0.737351725	0.895846132	0.743480116	0.52128556	0.822607841	1	1.699567259	0.974034824	0.349143684	0.209530174	0.759388787	1.045777767	1.22593103
suberate (C8-DC)	0.708750104	1.398451358	1.117803845	1.456288243	1	4.541910238	NA	1.23466263	1.677118308	1.304240769	0.361296872	1.07387705	0.536153129	5.530008398	2.819528762	NA	0.305124916	NA	0.609284468	0.693961404	NA	NA	NA	0.432154163	NA	0.547623047	NA	0.290838279	0.683478999	0.777015865	2.001299456
3-methyl-2-oxovalerate	0.471208504	0.601640495	0.591706859	0.611166416	0.400819333	0.241702149	0.409271853	0.436838465	0.267153482	0.604116237	0.434695261	0.436256798	1	0.697967672	0.299752121	1.569063501	2.691627871	2.414912191	2.936653203	2.617896738	1.396104235	1.698554156	1.148438234	1.639916238	1.958745685	1.292883515	2.42433446	0.310761474	1.832171717	1.634645447	1.024911127
3-methylhistidine	1.565553183	1.967081579	1	1.61616721	1.385137316	1.528080495	1.893858684	1.56396216	1.059092789	1.594792117	1.610397075	1.751543965	2.427571307	1.803592228	1.583390728	0.40682118	0.409573044	0.534421443	0.567522419	0.521373128	0.599795783	0.629310296	0.79475709	0.761932567	0.626190265	0.728220163	0.956409536	0.348598366	0.821114013	0.952357514	1.670990046
flavin mononucleotide (FMN)	2.713800356	3.363101979	2.421088821	2.493757752	1.252238041	1	1.526344173	0.969206709	2.061222564	3.43372162	1.986922289	1.09762444	2.111538047	0.947379065	0.780456237	1.194305129	0.739834439	0.462533031	1.498179906	NA	0.724680472	0.61701181	0.674567222	1.140713477	0.822089198	0.918149706	0.75978806	NA	0.59650542	0.885118374	0.502993043
xanthosine	2.609519326	0.871758795	24.37919119	1.06036977	4.860282338	4.598330722	0.30278908	12.93271369	1.947158797	0.97478327	1.65242153	8.560135049	1.947492383	2.775535185	8.697572754	0.518097749	NA	1.759204234	0.864581302	0.367892284	1.02521673	1.575271544	0.547474897	0.60531183	0.540189795	0.751495423	0.266925824	0.821441014	0.271275902	0.502863061	0.713106055
glycodeoxycholate	NA	NA	NA	NA	NA	1.354660141	NA	0.954636463	NA	NA	0.083977081	NA	0.413541074	1.449790292	1.472985231	NA	NA	0.391244509	NA	0.441653565	9.062734713	0.306190598	3.872569298	0.702254292	NA	NA	5.292096049	1.045363537	0.272292647	3.024249135	NA
indolelactate	0.563973365	0.95848231	0.7190574	0.62628741	0.656374687	1.208704021	1.238305493	0.376997161	1.114992107	0.660966274	0.826857661	0.479677646	0.676624255	0.45672633	0.436594078	0.773991733	1.609251506	2.421742464	2.068579616	2.215913572	1.291217918	1	1.136572654	1.624162225	1.640001635	1.368830575	0.988346491	0.300149113	1.139176043	1.024005101	1.106445228
3-indoxyl sulfate	1.730234749	0.530797824	0.876452584	1	1.120183119	0.825736818	0.478482218	0.736034245	2.202757352	0.546249794	0.433228529	0.96646439	0.729952892	0.877884627	0.948145092	1.586268775	2.048514725	2.435302968	2.582326397	3.162759121	1.204962953	0.911792731	1.551203272	1.761337732	1.508807003	0.590686237	1.959045013	0.297727418	1.025616509	2.44258484	0.669572149
gamma-glutamylphenylalanine	1.106713434	1.658289121	1.049835048	1.323136869	1.156974953	0.906780505	0.824096897	0.744669119	1.379440366	1.613581112	1.253882384	1.165354064	1.246982768	0.890826376	1.031936439	0.661647341	0.739169153	0.861676085	0.990153605	1.096973187	0.83270991	0.813975268	1	0.878067957	0.588392112	0.665281734	1.080346474	0.229195943	0.815275346	1.074345828	1.304536556
4-methyl-2-oxopentanoate	0.448430191	0.524888129	0.618120661	0.601285551	0.389350971	0.229045753	0.474333138	0.413117263	0.194946775	0.60974851	0.399960339	0.413384808	1.056704761	0.775439946	0.362620246	1.393708427	2.817991648	2.576274743	2.419111177	2.392433687	1.361827981	1.302377632	1	1.485950731	2.03211708	1.220181854	2.237263627	0.292794073	1.630903433	1.614706243	1.065103907
1,5-anhydroglucitol (1,5-AG)	0.738772136	0.508109395	0.675106908	0.821724668	1.987353851	2.130045612	1.889758242	0.867957798	0.545740161	0.131570619	0.275369244	1.132018705	1.070117905	0.813659751	0.851891904	1.948413732	1	1.188699549	1.079217408	1.43974687	1.142202657	1.094063884	2.356683203	1.361185169	0.513611917	0.465612874	1.084983995	0.484050828	0.720783551	1.941603342	0.839375222
1-oleoyl-GPS (18:1)	0.658998945	0.727558283	0.907347108	1.225845175	0.686073556	2.516688424	0.972800344	0.451010109	1.238439646	0.717129581	0.888755508	1.586308139	1.839092878	0.978427342	2.162547704	NA	NA	7.723196735	NA	0.53394455	NA	1.54546364	1	3.102361338	0.771869013	NA	NA	0.956059401	1.000485172	2.186286132	1.898724047
1-stearoyl-GPI (18:0)	0.717551622	0.572225701	1.113791228	0.930218545	0.930368603	0.651284398	1.980856057	1.376396415	0.625529362	1.28510082	1.041612772	1.154046629	0.830818995	1.165007672	1.024026683	1.753576776	1.757458317	0.88918079	0.862273029	1.534907802	0.666646186	1.110464997	0.894708923	1.749178846	2.072351524	0.912574931	1.030196538	0.110610525	1	0.869545549	0.247191014
docosahexaenoate (DHA; 22:6n3)	1.181597964	0.996631496	1.229228835	1.379895431	0.539569683	0.433604866	0.21734562	0.695898527	0.986644782	1.527071656	1.300208362	0.508969959	1.195850173	1.059242934	0.939901528	1.155114442	0.815235025	0.824904954	1.01788403	1.518634682	1.337097781	1	0.821204637	0.634454398	1.330159561	1.321134704	1.202106226	0.301567816	0.609149057	0.895067812	1.053886151
alpha-hydroxyisocaproate	0.913546005	1.479450675	1.103317791	1.21981459	1.024628965	1.069830221	5.155198189	0.549909103	2.297772977	0.975371035	0.768323562	0.875619502	1.804953648	0.962720965	0.5223006	0.858272698	1.702224059	1.595316304	1.864239181	1.886570154	0.694601126	0.628357906	0.494766178	0.959120629	1.253032505	1.474490212	0.887030938	NA	0.743183438	0.543176622	3.017606088
isovalerate (i5:0)	0.514323714	3.032213508	0.62945692	1.163352534	0.414096923	0.299615907	0.478786368	0.526749479	0.827042421	1.033493042	0.795131715	0.692907205	1.272033721	0.763390268	0.706584553	0.91426657	1.346509893	0.7815685	1.47220857	1.574703273	1.066883597	1.119758317	1.230748566	1.199556822	1	1.035428648	1.337694463	0.217511446	1.882092659	1.063815201	0.778969059
4-acetylphenol sulfate	0.898004347	0.486994746	0.141298914	0.139106955	1.623542586	0.763430552	1.564243426	1.477748967	1	0.208509816	0.101222882	1.586928456	0.657724868	1.884793998	1.386040136	0.631165913	1.988988018	1.255274343	0.47112548	0.809111002	0.511377308	1.040483476	0.874426602	1.056274	1.203088519	1.265085051	1.092318623	0.560518745	1.897384483	2.68752598	0.520667952
3-hydroxyoctanoate	0.527270476	1.869118226	1.368807071	2.478358882	0.505911937	1	0.378624316	0.677640686	1.874245926	1.897988925	0.827972796	0.646674456	1.316250524	3.585288104	1.538052934	0.701107456	1.061748308	0.630107063	0.68094591	0.929199634	0.94251578	0.764544889	1.45306646	0.768666099	0.834472117	1.153570657	1.41567711	0.305302963	1.448202289	1.505540456	2.076051893
phenyllactate (PLA)	0.721039279	1	0.600517671	0.840996796	0.757123487	0.944262208	6.462685515	0.400124276	3.567765127	0.563371385	0.754135567	0.84812873	1.17139852	0.642762813	0.590068763	0.467099822	2.867617787	2.012078015	2.73959406	5.974169324	0.870768765	1.159128068	1.586305217	0.705639884	1.323165492	1.883738456	2.099116992	0.363467163	1.495009115	1.664276134	2.088931033
hyodeoxycholate	0.162852774	0.312278671	0.429517762	1.018529491	1.380626695	1.502947721	0.727554711	0.14298867	1	0.371783297	1.343638892	0.159440592	0.268721996	0.221317827	1.361243282	0.780215474	1.228227	0.545536003	4.079586957	3.377706745	0.536881722	1.053704669	0.633047558	1.083119164	0.324314566	0.487863263	2.459994755	1.679606077	1.971434464	4.375618934	3.180672121
indoleacrylate	0.852480785	2.337040266	0.764701308	1.255837686	0.718452004	0.922825557	2.607979259	0.760959462	2.601427426	0.757402987	2.379453421	0.751660854	1.274949048	1.007828491	0.8908708	0.652474728	0.763106826	1.765483077	1.087617405	1.099226111	0.884279129	1.091776376	1.26995965	0.859244231	1.236873549	1.271037265	0.99948747	0.268746351	1.277432244	0.890982671	1
isocaproate (i6:0)	0.61863539	0.769632296	1.348871664	0.449714033	0.633325115	0.478141135	0.220049809	NA	0.580384052	1.344285933	0.280190027	0.558445048	0.448685915	1.434346472	0.681123259	3.733598639	3.369251007	2.514671949	1.493608943	2.711439907	2.740409044	1.722114495	0.132645823	1.857785222	4.516059092	3.171227627	1.893269268	0.287647959	0.676634279	0.48179783	1.230367704
tartronate (hydroxymalonate)	NA	NA	1.077185137	0.626643644	1.305557401	1.576773456	0.483545425	1.605843739	0.711794236	NA	0.783041795	2.2850098	0.766063217	1.386913313	2.048677141	1.830853074	NA	0.478232199	0.691212567	0.441743907	1.245772136	1.196468958	1.00780085	0.545930636	0.694825102	0.609830346	0.99219915	0.571198819	1.569352749	1.269919792	NA
oxalate (ethanedioate)	0.801174958	0.582404979	1.151125677	0.893069343	1.895742644	2.072377211	0.736578342	1.933125638	0.956706642	0.885631274	1.082096736	2.557416118	0.999226043	1.763988846	1.631995001	0.920979539	0.509495735	0.743254021	0.4940049	0.824641307	1.196319644	1.468603376	1.749839223	1.000773957	0.667197012	0.461693019	1.68389834	0.827801816	1.604588644	1.733178615	NA
3-hydroxymyristate	1.563750164	2.318719625	1.716780883	2.980130172	0.991931259	1.112571641	0.473710627	1.446391095	1.578844764	1.932862387	1.382850937	0.913496572	1.526529877	3.461320131	1.679624033	0.820917102	0.878210774	0.64501339	1.172961893	0.891408528	1.418888571	0.845160969	0.933500246	0.547629413	0.81749044	1	0.747127979	0.48814297	0.899922028	0.797755503	3.269604489
1-oleoylglycerol (18:1)	1	1.310341337	0.839192532	1.775526451	0.889194088	NA	1.350353618	0.197071749	2.923393297	4.538661085	0.777704797	0.44705408	1.690574537	1.846761698	0.44857837	0.489372367	2.723479047	0.725608571	1.357658478	2.23080085	0.186282918	1.19977525	0.86792416	0.386255533	1.566914583	0.639571218	1.090088939	NA	0.656055699	1.093439166	0.79081291
3-methyl-2-oxobutyrate	0.584589621	0.662899567	0.62645915	0.633420361	0.417686089	0.239282985	0.577384525	0.536961202	0.242874681	0.719985065	0.477038101	0.401485014	1	0.875949446	0.433153669	1.608638979	2.296838229	2.090789472	2.663484082	2.52810795	1.358420706	1.464645939	1.123179115	1.615537104	2.079541511	1.502918437	2.153651334	0.616252758	1.653999229	1.537663429	1.023247075
2-oleoylglycerol (18:1)	1.315580166	1	0.846288653	1.114811424	0.951677367	NA	1.248345094	NA	2.049390431	3.03882294	0.751346069	NA	0.515868897	NA	NA	NA	1.788071451	0.842019271	NA	1.685248533	NA	0.812136312	0.714807257	NA	1.711432688	NA	0.805909752	NA	0.689793242	NA	3.310089019
3-hydroxydecanoate	0.720636725	1.687310232	1.415309811	2.519230668	0.507909596	1	0.403565659	1.311435262	1.4851159	1.612972347	0.932903939	0.99610598	1.890655932	4.513622227	2.189378799	0.641599705	0.393019181	0.406885047	0.528215329	0.662500066	0.939201726	1.141453943	1.95593759	0.423318862	0.544039782	0.676965822	1.00837109	0.420566738	2.871354224	1.723969795	2.427381272
EDTA	1.855945885	1.403706096	0.781889425	0.960116858	0.807808117	1.243330986	1.025688955	1.010151333	0.089000311	0.670299438	1.092323819	0.999828543	0.541297282	1.066804481	0.856132582	0.504328538	NA	NA	1	NA	1.629525496	0.181630915	NA	NA	NA	1.236529613	NA	1.295169476	0.328815223	NA	5.243429243
indoleacetate	0.712294969	1.228225457	0.368011028	0.628107046	0.598689377	0.882937891	0.350720986	0.544824248	2.060480004	1.216271934	1.347399173	0.529929065	0.724588713	0.786326843	0.65280102	1.199969545	2.078465928	1	1.720039655	3.390367114	1.357330538	1.17872357	1.111776704	1.133781921	0.987438977	0.750324115	1.111433289	0.481072479	1.164338984	1.291491653	0.667644558
1-linoleoylglycerol (18:2)	0.919252736	1.080033422	1.052325586	1.139857746	0.728910325	0.380266646	1.105550788	0.19486933	3.731115963	4.494562367	0.910018798	0.759089782	0.947674414	1.37854156	0.470384989	0.454204696	1.382543924	0.938382887	0.385508565	2.589078092	0.625751374	1.502834081	1.273449207	0.343280638	1.873209996	1.126310263	1.574158158	NA	0.672133821	1.40183974	0.586483804
1-methylhistidine	0.82127461	1.175670745	1.007550602	1.623421202	1.04779268	1.23259869	1.408803736	0.915676687	1.00461585	1.152200543	0.98693175	1.199177435	1.480251669	1.129149964	1.152846919	0.627176956	0.613491	0.72668227	0.795922623	0.737258847	0.967785487	0.830899869	0.825559454	1	0.896757177	0.846081871	1.018940361	0.294569926	0.796211928	1.060772314	1.279979566
3-dehydrocholate	1.143554509	NA	0.151343961	0.669360627	4.352743129	0.337075376	0.446185498	NA	0.216691683	NA	1.396703069	2.268040819	0.593820196	NA	1.135490744	0.357672998	2.34249435	2.323944585	5.489802978	5.362908235	1.69197074	0.163908873	0.373555544	0.864509256	0.201552715	NA	2.173904905	0.476674775	0.445172783	1.451164536	1.823058675
7-ketodeoxycholate	5.44074313	0.697536183	0.2050088	0.900822204	1.321480873	0.16605709	0.19995379	0.269657809	1.33921034	0.422383387	0.81521499	0.792147847	3.076945069	0.180412411	0.545175678	0.441618555	5.895840546	14.38270295	13.59395629	11.31194589	5.346213096	0.508124238	1.458494977	1	0.531983235	0.392356438	17.08556931	1.213825797	4.706980221	3.803217638	1.772534928
beta-muricholate	1.858690613	0.771557061	0.237755974	1.053389771	2.16424987	0.237908945	0.383192689	0.404280382	0.948934867	0.375269464	1	1.35236874	1.782309099	0.576570825	0.418814187	0.466374007	1.518896022	3.470679618	3.923096571	5.763147193	2.772230615	0.422371039	0.705439574	0.947696063	0.221369765	0.189584133	5.259238067	1.742319616	2.845747308	2.017680481	1.739288571
6-oxolithocholate	NA	0.468936729	0.592196519	1.72483189	0.884714781	0.957031652	1.268357855	0.081242151	0.504030383	1.042968348	1.407492564	0.096378598	0.116949089	0.201572681	0.820289194	1.302884059	0.866080598	0.885140625	12.81036617	8.29426542	0.5122018	1.933650419	0.72348783	1.666205991	0.339620034	1.722345576	2.141269402	1.716349897	3.091170816	4.944061707	3.800723456
androsterone sulfate	0.298539926	0.710994702	3.09479714	NA	NA	NA	NA	NA	1.746683608	0.490664571	0.753774012	NA	NA	NA	NA	1.33315208	1	1.144370747	2.108940262	0.942722241	NA	NA	NA	0.758597855	0.435109613	1.437699199	NA	NA	NA	NA	1.00963692
dodecanedioate (C12-DC)	1	3.401098375	1.166737304	3.845102213	0.676107752	1.251059159	0.739634535	0.817238507	2.669404484	1.128112319	1.096765446	0.722796796	1.609185491	2.302772406	1.065149013	0.83264076	0.802510153	0.852563822	1.092939646	1.353162212	1.352829322	0.390846986	0.773498382	0.870068965	0.684134462	1.331141131	0.708726103	0.267385384	0.890825064	0.578590462	3.59308011
N-acetyltyrosine	0.740751528	0.218262645	1	0.174954104	0.878137946	0.452378572	0.284622997	0.53837694	0.425249333	2.035036319	0.54416851	0.664849647	0.591857316	0.572904667	2.625102696	0.941255483	4.087537184	2.788101272	5.535578961	1.792256945	1.728875694	1.118301912	0.884425067	1.114343301	1.557218018	1.859405542	1.33199013	0.260527921	1.510963702	4.864140806	12.43343896
3-hydroxylaurate	0.901701382	2.296063007	1.764946716	2.924047912	0.428767882	0.987087318	0.316288466	1	1.392780178	1.657634636	1.182599212	0.629833552	2.02858615	5.042151603	2.011501826	0.601417122	0.395634963	0.37344684	0.665348649	0.896285123	1.629555907	1.134859889	1.630968503	0.392239684	0.686024955	0.963019214	0.748195741	0.330799131	1.661987314	1.165074486	3.208731814
pyridoxate	1.071984819	1.455186784	0.846144601	1.692684745	1.235920666	1.6586836	0.673000096	1	2.039090124	1.208017307	0.973142404	0.124625148	1.73679925	1.703232492	1.539366678	0.563259369	0.84480432	0.914096943	0.997289276	1.629624207	1.104477775	0.817612234	1.058674379	0.787681085	0.688768868	0.899344204	0.116892297	0.322583452	0.857235149	1.710430098	2.330106467
3-hydroxysebacate	0.790690891	5.016556191	1.779830448	4.890270177	0.539090166	1.961799966	0.259178547	0.568160494	2.124544271	1.96845326	0.798568634	0.472980967	1.478712486	7.07721178	1.23200405	0.543998965	0.635218984	0.721863142	1.224984798	0.996588054	1.113868183	0.63847409	1.402623346	0.51379224	0.346650928	0.914428953	1	0.278998099	1.598364467	1.308340831	3.553877098
5-hydroxyhexanoate	NA	NA	NA	NA	NA	0.851703005	NA	NA	NA	1.061137295	NA	NA	NA	1.526963697	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.9528152	NA	2.20707772	NA	NA	1	NA	0.907239275
propionylglycine	0.657612669	NA	0.908644157	NA	1.596731025	1.81438934	0.795504682	0.639398717	1.003432996	0.960520544	0.973902872	1.258234423	0.807431165	0.996567004	0.84094738	1.973912408	1.748396346	2.06568466	1.817669758	1.74858071	1.454090034	0.958457568	1.368713326	1.780285066	0.801007012	NA	1.442233482	0.47865185	0.616947558	1.095497689	0.788088775
butyrylglycine	1.546420445	2.033001412	2.248588298	1.503991103	1.632506823	4.812632519	0.431946385	1.034864171	2.184454086	1.802849011	1.19105788	0.956236145	1.678247573	4.403510415	3.190828145	0.496639572	0.966768853	0.71704651	1	1.11428237	0.894604145	0.26152079	0.294838271	0.530542366	0.865208262	0.724510715	0.583927304	0.192755288	0.44564271	0.953255438	2.176859649
3-hydroxy-2-ethylpropionate	0.564100368	1.033431288	1.550811312	1.248858658	0.472833281	1.024067745	1.003207325	0.436078996	0.451890132	0.662557397	1	0.882711928	0.841390812	1.54743048	0.736333913	1.090791223	1.484233522	0.976873001	1.654338856	1.70651114	0.537074943	0.773345164	0.897331939	1.32525316	0.766645729	1.440749786	1.156442908	0.25129069	1.085733885	1.139784002	0.947079512
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	0.82718681	0.975445788	1.322638974	1.08198629	0.680829405	1.421869235	0.37335975	0.721067614	1.622144793	1.175933137	1.376620892	0.304224454	0.907508369	0.946653458	0.9471818	1.012960306	1.103775819	1.342426727	1.031336112	0.927571679	0.797351461	1	0.87829701	1.469467787	1.179148733	1.235783744	0.261230671	0.246056797	1.140101569	1.054029742	0.9174922
docosapentaenoate (n3 DPA; 22:5n3)	0.946029164	0.835252363	0.951413898	1	0.463389352	0.417382416	0.156411742	0.823742425	0.916626935	1.239190307	1.015694202	0.598499277	1.412257451	1.52727775	1.035722176	1.210959208	0.929221854	0.910522772	0.899645775	1.636562443	1.334090894	1.312764085	1.435025683	0.585397184	1.308477531	1.568857741	2.23585134	0.436533299	1.175660181	1.587325375	0.965631048
docosadienoate (22:2n6)	1.27815987	1.254368686	1.156074565	1.393166032	0.998601833	0.891166822	0.804390366	0.575276272	1.053905297	1.585277184	0.878948091	0.656574322	1.797715643	1.087155644	1.17498424	0.702583347	0.552168492	0.72692457	0.81932361	1.119998688	1.002791648	1.124541379	1.035360032	1	0.947799248	0.77417641	0.98210606	0.327342975	0.774759971	1.430046782	1.400146052
adrenate (22:4n6)	1.154465828	1.553415508	1.111717763	1.616729661	0.271073125	0.414365347	0.181342923	0.589264597	0.943837781	1.890273334	0.972594475	0.293553183	1.351126351	0.865986203	1.062094184	0.957773649	0.7591709	1.038121437	1.093743993	1.316684234	0.953396195	1.033923358	1.016904957	0.782501257	1.146612192	1	0.947400485	0.149418436	0.831468989	1.15781129	1.282872735
docosatrienoate (22:3n3)	0.891818138	0.732768156	0.960682722	1.221198169	NA	NA	0.275288028	NA	0.912607816	1.577222634	1.115422963	0.406567593	1.634921709	NA	0.976146944	0.711343197	0.931584769	0.780316826	NA	1.515762719	1.174705646	1.234226025	1.068070329	NA	1.043910047	NA	NA	NA	0.384754849	1.957058189	1.023853056
10-undecenoate (11:1n1)	1.145605732	1.505310778	1.136844093	1.412921557	0.599419706	1.169999256	NA	0.77694161	1.53499505	1.453444852	1.275396448	0.550727084	1.467474347	1.388879987	0.946649002	0.57853141	0.295134458	1.156916887	1.028811542	0.928828138	0.753243409	0.462217936	NA	0.324973246	0.698930977	1	0.905221502	NA	NA	0.727313307	1.590151598
myristoleate (14:1n5)	1.616159638	2.801554735	2.495475718	4.805332905	0.442617223	0.716010942	0.188951029	1.240442279	1.932156352	1.41834787	0.909711601	0.413882886	2.234931981	4.960994729	1.208536071	1.643815603	0.396266644	0.260298808	0.578477429	1.088702663	2.412124081	0.747581499	1	0.268385004	0.687618676	1.659824854	0.630511733	0.392777667	0.680415651	0.541335483	4.191283115
sebacate (C10-DC)	1.219648134	4.908801111	1.245969213	4.580420348	0.795909291	1.458728162	0.78475484	0.452983453	2.844658369	1.653884518	0.901431804	0.324577009	1.554566365	3.557389405	1.066857847	0.925594197	0.93846443	0.898815328	1.490687876	1.669406585	1.229313836	0.741337343	0.845300392	0.817726904	0.840073023	1.615519462	0.557270305	0.435728854	1	0.691240947	3.86768373
daidzein	1.555370433	2.345288347	0.034403925	0.756901667	0.503608727	0.134802666	2.454846525	NA	1.067613668	0.600716764	0.299671887	0.871242958	0.262688658	0.045231384	0.104193302	2.811980898	5.012579138	7.86629828	5.593610426	6.043830935	2.917131461	0.722332345	0.932386332	1.934350665	1.504992573	0.695786391	2.3399554	0.673273833	0.849720229	2.30224289	7.609933036
genistein	1.918554838	2.248486917	NA	0.474727976	0.169612478	0.045653786	1.537455813	NA	0.586280218	0.334320893	0.23749188	0.352998655	0.201301187	NA	0.047508681	2.642946523	4.887099831	10.93229817	7.062989141	6.108227968	5.322545623	0.49438103	0.718221583	1.506536297	0.676967652	0.435582884	3.082960545	1.116564874	0.883435126	2.910458074	6.090949658
stearidonate (18:4n3)	0.735589358	0.843938784	0.932854244	1.341632118	0.432108362	0.532900902	0.299861878	0.81341876	1.001363002	0.876083479	0.762751215	0.464695666	1.158374425	2.962315286	1.228982431	1.53974164	0.641345134	0.756303061	0.574240735	1.475835008	2.607090976	1.145441289	1.276725196	0.295389952	1.596565965	2.472036383	1	0.385815177	1.022952482	1.128185253	1.520691865
5-dodecenoate (12:1n7)	0.989304501	4.252684965	1.893764176	5.479205638	0.395782712	1.086036391	0.400894046	1.232822932	2.651041472	2.407982435	1.208758327	0.76060395	1.956327799	4.997682774	1.494655237	1.59098745	0.185927088	0.406331691	NA	0.524827808	1.688420586	0.610217764	0.852752146	0.182300996	0.502891681	0.887214732	0.63941887	0.447783279	0.614030684	1.010695499	4.869713434
tauro-beta-muricholate	1.681672886	1.090865481	0.571695676	1.593040018	1.604559016	NA	1.811635868	NA	6.620562555	1.733312571	1.218639151	NA	1.053142577	NA	0.144391599	NA	NA	NA	NA	NA	0.946857423	0.645499873	0.199669578	NA	0.127198246	NA	0.272748687	0.279468158	0.67270496	0.136514631	1.342555446
N-acetyltryptophan	0.814126813	0.506848957	0.65637391	0.461680036	1	0.724594173	0.207092186	0.333067789	0.725406142	1.765547623	0.679797856	0.647818465	0.446073093	0.457755069	1.284760609	1.132852076	1.988571539	2.24064003	2.012089764	1.583411297	1.376166641	0.86568232	0.805329583	1.519974883	1.784244107	1.185739212	1.096015308	0.179288571	1.050874355	1.55709178	1.240886327
N-acetylphenylalanine	0.971271098	0.187412384	0.897055961	0.193505685	1.248927863	0.27214518	0.344609134	0.912458974	0.78292578	1.711498502	0.677336482	0.776202853	0.489767917	0.574656139	1.705794521	0.689306544	2.690092727	1	2.472810267	1.250162594	1.179984005	1.03051366	1.162832827	0.733799485	1.097493568	1.55260678	2.798559292	0.164283343	1.844484265	3.396082662	3.211009212
S-methylglutathione	1	1.365474073	1.141052128	0.349110685	1.761650021	3.182507867	1.770543166	1.890320153	0.794479409	NA	1.208845259	2.356635655	1.7301204	1.403625667	2.471863456	NA	NA	0.644595704	NA	NA	0.487802709	0.763332877	0.610863319	0.282268436	NA	NA	0.54992475	NA	0.298323984	0.618702969	0.600684088
N-acetylthreonine	1.083311732	1.068885375	1.163366686	1.134260978	1.248082327	1	0.720208927	0.708767691	1.159112966	0.931081445	0.718024263	1.146501115	1.075894551	0.765267251	0.692260356	1.449287158	1.118612681	0.728973508	1.131101146	1.363804759	1.014675203	0.93243714	0.932268132	0.723952512	0.83679973	0.71978848	0.915363679	0.331072632	0.76775105	1.366147545	2.400982944
N-acetylisoleucine	1.009000709	0.906832904	0.722821748	0.552494704	0.898557165	0.579523326	0.742479037	0.552482662	0.621211519	0.54604825	0.657967025	0.74885203	0.583873147	0.403612086	0.433574308	2.355002956	5.557040821	1.665034882	4.985661969	2.231782114	2.32123163	2.316907099	2.20124666	2.47456282	1	1.477839637	4.882551221	0.468079034	1.920765096	2.809288289	4.517616655
10-nonadecenoate (19:1n9)	0.83610636	1	1.217097517	1.54481976	0.510905756	0.766838206	0.288384565	0.723307873	1.013340663	1.432037675	0.707730606	0.416847956	1.393410821	2.07919126	1.282574488	1.090261657	0.880953918	0.695725478	0.829972245	1.752198721	1.25168296	1.266339609	1.068218036	0.349384133	0.973741124	1.343825332	0.962950517	0.279283856	0.787305409	1.189791383	1.242004838
10-heptadecenoate (17:1n7)	0.822552908	0.839131706	1.41878285	1.714555572	0.336952524	0.799242888	0.308859849	0.779276682	1.197683904	1.260270342	0.775758937	0.322779695	1.638492411	2.730213425	1.573565846	1.787631749	1	0.764179046	0.681344414	1.795830061	1.906812725	1.2962443	1.125862118	0.348445501	1.045155468	1.784197435	0.872232118	0.439657067	0.727729406	0.994538793	1.537483487
hyocholate	1	0.677185556	0.336537639	0.87313728	NA	0.967946251	0.466636735	NA	1.129241229	0.503920531	0.606864537	0.512146431	0.792072884	0.410354264	0.534266564	2.05975937	5.442947855	11.19459678	60.09046084	46.05404828	4.028141235	0.857399034	1.057824493	5.715351271	0.531064931	0.906294764	5.642935027	1.758992902	1.603951532	3.057151027	5.34679997
alpha-muricholate	NA	NA	NA	NA	NA	0.188824368	NA	NA	NA	0.032978225	0.133278344	1.366756356	NA	NA	0.247146	0.79576282	1.99655799	6.926816908	11.24788392	13.3189598	2.996947852	0.100943962	0.457345227	1.213432638	NA	NA	3.568886053	1.430153491	0.59309358	1	0.857725242
p-cresol sulfate	0.604447288	0.52579954	0.400031536	0.295883979	2.055317605	2.646478735	0.947594774	0.441322074	0.754095593	0.948995271	0.87284112	1.062171728	0.797704009	3.195327327	1.45244954	1.80460969	1.234522305	0.925737429	1	1.168847305	0.739926026	1.269417185	0.985931896	3.639745917	1.129304646	1.73540842	2.444318028	0.402623891	1.585358019	2.061723334	0.411151185
eicosenoate (20:1)	1.015262985	1.608654504	2.541507004	1.873713129	0.951329293	0.964334636	0.469748086	0.509544035	1.019685223	2.330810618	0.879940698	0.638846737	1.399564844	1.79877509	1.27963252	0.765541854	0.60079713	0.59389543	0.726982629	1.49941294	1.18981887	0.853999167	0.924796201	1	1.10299874	1.162935744	0.823926375	0.335186858	0.920310721	1.225884829	1.104268858
linolenate [alpha or gamma; (18:3n3 or 6)]	0.692707226	0.797070509	0.96023876	1.419397623	0.481610202	0.646191401	0.278227556	0.784389639	1.080964912	1.177075634	0.747894155	0.463162642	1.44204331	2.960978544	1.457164084	1.566273732	0.621632833	0.822564489	0.571355252	1.684652125	2.662363319	1.179754622	1.370287576	0.282811712	1.365602269	2.153469537	1	0.402312923	0.899268714	1.269331718	1.255671977
aconitate [cis or trans]	0.741404356	1.449721325	1.001361474	1.334544714	0.597449005	0.468262952	0.462439959	0.382651135	1.430511356	1	1.034110918	0.534399087	1.052118503	0.65415123	0.686809555	0.922786629	1.075578805	0.832802365	1.042115317	1.089911179	0.953709067	1.207318994	0.94686493	1.099642281	1.280564901	1.01949044	0.970119367	0.478017342	1.238933588	1.426401653	0.396523539
N6-carbamoylthreonyladenosine	1.205732077	1.651625715	1.60255133	1.449791316	0.871474251	1.012877819	0.547202962	0.959081117	1.494786267	1.644937731	1.496385056	0.605664759	1.359676876	1.048683945	1.051598788	0.931928644	0.85061932	0.83555032	0.95539549	1	1.065203635	0.755920565	0.78439246	1.01850892	0.847741501	1.032086839	0.843968361	0.220703467	0.845479636	0.92669135	1.944520364
phenylacetylglutamine	1.628433356	3.275226506	1.387375528	2.695224034	0.430920526	1.353486527	0.26893183	0.314861235	2.292096859	2.037068209	2.357806555	NA	1.326432042	1.099935609	0.91898614	NA	0.487906913	NA	0.349894959	0.956540856	NA	NA	NA	1.043459144	0.361485278	0.366444009	NA	NA	0.353368152	NA	0.74939024
4-hydroxyhippurate	2.350677707	1.185989627	8.821950683	1.053938504	2.014996753	1.648393147	0.669492746	0.494342257	1.553187308	8.469653762	7.506936451	1.048584591	0.976918946	1.023740332	1.319605629	0.506359583	0.740058991	0.616333964	0.840462979	1.08798367	0.301349617	0.149474887	0.213209278	1.023081054	0.815138752	0.318633919	0.206830224	NA	0.179218448	0.606140518	2.776598182
5,6-dihydrouridine	1.033395236	1.14438341	1.446996873	1.377791319	0.694402776	0.613032815	0.678571501	0.632676509	1	1.219551399	1.371832036	0.498063581	0.947610815	0.818912924	0.870261989	1.035911828	0.861271852	1.317209124	1.083904555	0.89492605	1.032647134	0.894499261	0.899314167	1.539834097	1.068628025	1.161354484	0.71888355	0.34210916	1.034879335	0.767774406	1.435627457
3-(3-amino-3-carboxypropyl)uridine*	1.302040324	1.686823785	1.700204937	1.441472529	0.98420783	0.836789126	NA	1.055076701	1.156429885	1.376661342	1.47664326	0.549893011	1.541258552	0.805491094	1.39846599	0.973885657	0.743934782	0.745004671	1.205795485	0.867981676	1.030378831	0.884512221	0.810388475	1.135182785	0.88638076	0.700777553	0.696121274	NA	0.765212019	1	1.681820922
1-arachidonylglycerol (20:4)	NA	NA	0.830510157	2.308979442	0.433767346	NA	1.385870441	1.094989552	NA	3.968617405	0.878966402	0.408656636	0.780800639	0.909548049	1.003544691	NA	NA	0.428828167	NA	1	NA	NA	NA	1.466704397	1.030373136	NA	NA	NA	NA	NA	NA
1-palmitoyl-GPA (16:0)	1.102112736	0.780994805	1.067364313	1	0.90839532	0.382269423	0.749219862	0.894233108	0.90106061	0.895304089	0.932950571	0.967056971	1.205962044	0.739781844	0.459270677	0.924954983	1.337062911	1.428656277	0.825827983	1.257707573	1.209269263	1.186422302	1.646067257	1.726757549	1.625831754	1.314670362	1.78557947	0.187981635	1.172766355	1.3212848	0.595321059
5-methyluridine (ribothymidine)	0.816881926	0.569839	1	0.776749095	0.65086884	0.907868314	0.808131616	0.896636848	1.019903424	0.678520437	0.572620024	1.41306375	0.729743507	0.758230863	0.776321542	1.319486899	1.040091237	1.122432752	1.101069654	1.090405033	2.534289296	1.658462244	1.347123019	1.167072293	1.20393851	2.066460178	1.458378475	0.729975662	0.969003436	1.065234593	0.752991898
isovalerylglycine	0.623600608	1.48955861	1.291398373	0.948427154	1.36669352	1.384405199	0.395135441	0.693009333	0.759687926	1.422465255	1.017204622	1.002393994	1.536830015	1.981164819	1.088115149	0.912411279	0.997606006	1.370868481	1.569493615	1.319950821	0.9668772	0.435729644	0.627916861	0.874198536	0.937832507	0.528333104	0.887650935	NA	0.443724056	1.046520505	1.808790435
N1-methyl-2-pyridone-5-carboxamide	3.001735537	2.640255962	1.349636713	3.172857646	0.955688929	0.709751792	0.576936122	0.767532216	2.198141538	2.787152778	2.68590887	0.253648983	1.257363641	0.711703298	0.406476081	1.338757565	1.452250073	0.98996844	1.080533591	1.432726521	0.900378334	0.676911126	1	0.970691305	1.197414326	1.207845959	0.464000884	0.196621969	0.960535828	0.391519023	2.327586683
mead acid (20:3n9)	1.336284272	1.036992087	1.304516019	1.562246741	NA	0.306041707	0.270268502	0.601894215	0.517586913	1.507666718	0.731407892	NA	1.378981075	1.134564134	1.223372449	1.083245817	0.872732484	0.866376556	NA	1.525808392	1.163717151	0.963007913	0.724442848	0.567310181	NA	1.355144024	NA	0.282513358	0.562412378	NA	NA
1-docosahexaenoylglycerol (22:6)	NA	NA	0.832259606	1.152952647	NA	NA	1.216906754	NA	1.281070772	3.929859014	1.001785633	NA	1.546761348	NA	NA	0.480549307	1.108147485	NA	NA	0.933669193	NA	0.998214367	0.741367715	0.317665889	1.998478138	NA	0.82357864	NA	NA	0.68137984	NA
phenol sulfate	1.233171718	1	1.885256935	1.819865863	0.614665873	0.59602594	0.347757383	0.492154462	2.03950546	0.094808188	0.236994857	0.409734817	0.599399153	0.781278523	0.929335505	1.190100578	0.52704543	2.647227709	2.687955588	3.565638573	1.69144218	0.372587539	1.089135454	2.729203281	2.194979865	1.075384453	1.383985485	0.364494896	0.837822926	3.671343457	0.829803254
hexanoylglycine	0.304527308	1.402354003	2.035260842	1.281233298	NA	2.656826931	NA	0.349893702	1.253590644	1.443258073	0.53193955	0.30168703	0.746409356	2.365337075	1.605968316	0.367210233	NA	NA	0.494893778	NA	0.55821127	NA	NA	NA	NA	0.235515687	NA	NA	NA	NA	2.007177046
2-hydroxy-3-methylvalerate	0.703558273	1.631493038	1.193204629	1.273195332	1.003081442	1.197539777	3.671926834	0.450372942	1.907813832	0.918350601	0.786156756	0.638272209	1.922599469	0.827877714	0.53351552	0.791335338	2.393535312	1.217688884	1.911789772	2.75361145	1	0.717111333	0.635358046	0.897951458	1.112398665	1.335301347	0.7387994	0.105816705	0.683514816	0.563088555	3.273841554
2-palmitoleoyl-GPC (16:1)*	1.180294396	0.371237167	0.924366326	0.682632482	0.913422598	0.656620489	2.048906539	0.948382977	1.145328407	0.424084698	0.899263238	0.854097316	0.76123793	0.438691698	NA	1.035704775	1.335420582	1.050801093	0.964295225	1.439870509	0.935503217	2.448956953	2.055193933	1.338782087	1.186487613	0.957683623	1.661902597	0.414172505	1.939913289	1.292906835	1.25538966
2-palmitoyl-GPC (16:0)*	1.132069482	0.601411929	1.155579887	1.164438911	1.064571577	0.858406604	1.109013782	0.972139756	1.232346973	0.99698883	1	1.080969957	0.967597585	0.824772	0.980282501	0.801653178	1.063376442	0.90589995	0.941013445	1.236177605	0.90801499	1.426269432	1.186183791	0.918402172	1.250746177	0.889281528	1.373547599	0.286404556	1.195348559	1.175026373	0.813649609
N-acetylcitrulline	1.212482252	0.86658706	0.954702751	0.663117028	2.170626222	0.786241958	0.294498209	0.276760413	0.455399312	1.879567746	1	1.013359414	0.586784948	0.54403334	0.840309338	1.021734481	1.367583632	1.179651809	1.563580115	1.412888307	1.859863539	0.88010539	0.857274828	1.058482893	1.734977158	1.183311352	0.988574323	0.25799634	0.61342506	1.257889406	3.164951256
2-hydroxypalmitate	0.909272605	0.757040031	1.219830733	1.537867187	0.718674467	0.820437152	0.562106391	0.950785873	0.994588538	1.055911694	1	0.724277855	1.521244439	1.222277659	1.222773754	0.901749047	0.859473398	0.737232751	0.905928958	1.344492579	1.490746813	1.192062618	1.078485364	0.712071171	0.967451651	1.2280307	1.123793865	0.342436535	1.139857629	1.152479317	1.746216931
docosapentaenoate (n6 DPA; 22:5n6)	1.81766125	1.680983427	1.32962899	1.594845519	0.364944625	0.312718367	0.207970461	0.471934149	0.731928122	2.280265449	0.97544215	0.322080377	1.346154223	NA	0.922726934	1.020652858	0.705553902	1.054623069	1.228085149	1.425600758	1.190137207	0.979347142	0.634364727	0.505491157	1.14409436	1.05621629	NA	0.276021241	0.526113527	NA	1.44670153
phenylpropionylglycine	0.93786939	1.38527863	1.92490208	0.700715113	1.341307058	3.007111106	0.47643408	0.576858184	3.111293909	1.269363403	1.06213061	0.596720445	0.390168141	3.196779288	2.023220672	NA	NA	NA	NA	0.366731313	0.277118971	NA	NA	0.217011814	NA	0.236557849	NA	NA	NA	NA	1.765191407
hydroquinone sulfate	0.67698093	0.795367367	0.467264374	1.294110232	1.489842183	0.524714411	1.878103327	0.710528703	0.846309716	0.717260794	0.2717807	1.643107533	0.423942179	1.491647911	0.681898698	0.774728019	1.420193216	1.238766719	0.865870975	1.212032203	1.141135174	1.233680887	1	0.732943222	1.565240641	1.256743788	1.558885739	0.431555648	1.290434798	3.55585773	0.559013696
catechol sulfate	1.123783036	0.53750974	0.85794241	0.824121485	1.360884405	0.749731565	1.392937667	0.89593539	1.118664378	1	1.022014822	1.142138087	0.366934966	1.355599385	0.653692795	1.176953391	1.580704043	1.830157292	0.896382733	1.472654193	1.123722361	0.873958064	0.987307687	0.84822437	1.799809917	1.425195994	0.972098287	0.423304131	0.949926053	2.153607167	0.812990041
7alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	2.936376267	1.514184376	1.742490534	2.32357481	1.268042726	0.536024347	1.204277458	0.928247576	1.719344151	2.9179303	2.014051591	1	1.701002823	1.026085155	0.908031651	0.682931147	0.555901636	2.30347541	0.930683645	3.401162413	0.696859287	0.683138164	0.595869283	0.805033465	0.728282022	0.718198597	1.193048115	0.390882982	0.578871702	0.844520068	2.078591037
3beta,7alpha-dihydroxy-5-cholestenoate	4.307709203	1.892056573	1.589825688	2.301629953	0.935805264	0.225319565	1.413955652	0.250834859	3.941711202	4.924144927	3.199960426	0.426538376	1.093643084	0.466461398	0.240061027	0.893470242	1.360533791	1.063016823	0.504843422	1	0.159166837	0.12357749	0.122092144	1.886908243	2.319224359	1.487649549	0.141972181	0.042111719	0.126871292	0.108797882	1.434283775
tetradecanedioate (C14-DC)	1.606835842	6.602050631	2.185596791	5.928062156	0.821663674	1.876238681	0.923133655	1.031136884	4.200647799	2.591254288	1.464105064	0.816526796	1.68639378	3.316164358	1.358777039	0.473158989	0.362905741	0.853539483	0.983243098	1	1.109891746	0.468715143	0.671596572	0.306586443	0.409004195	1.138859622	0.48761764	0.260235126	0.557538194	0.590788832	10.92526942
hexadecanedioate (C16-DC)	1.125296964	3.36590467	1.791528849	3.870650214	0.603291336	1.282130388	0.473865449	0.598523784	2.706652564	1.806189272	1.169590211	0.415147658	1.390541158	2.81218523	1	0.389891565	0.278677823	0.76569088	1.023126737	1.097692728	1.028990325	0.356533214	0.660232219	0.392892527	0.323391717	1.906898278	0.572708548	0.259831564	0.496463193	0.583573471	6.11372102
octadecanedioate (C18-DC)	0.974102608	1.570239499	1.623102876	2.383262266	1.189397591	1	0.593598543	1.00395868	1.576336805	1.239305723	1.421819543	0.892838101	1.414190995	2.359545059	1.26446319	0.339645337	0.363458509	0.91124106	1.145552155	1.25169646	0.766262727	0.483583657	0.728962171	0.576300097	0.393575732	2.149165781	0.719239439	0.267953845	0.919755971	0.82292209	2.295434002
undecanedioate (C11-DC)	0.924124566	4.068224194	1.623328945	1.690877576	0.761556962	0.780495902	1.041109005	0.865659369	1.96043128	1.762456426	1.219890134	0.697571446	1.915153083	2.076234448	0.966453446	0.784638072	1	0.989986219	1.131344989	1.095057577	1.12369375	0.872569419	0.826600217	0.895669831	0.866925568	1.423238613	0.999706612	0.750520184	1.033091031	0.899468428	5.093625383
3-(3-hydroxyphenyl)propionate	NA	1	NA	NA	0.946889226	0.909005405	0.610651525	0.848338846	1.011415844	2.06913841	NA	0.336545387	0.582267505	0.914096208	0.63043083	2.010964805	4.805196394	0.668597862	0.722603722	3.658206471	0.654786963	1.636549583	1.141878142	2.019947134	1.359391062	0.588672965	1.118794711	0.384163269	1.015300378	1.662042055	2.100634252
6beta-hydroxylithocholate	0.481080704	0.61704714	0.8588582	1.583259605	1.274270214	1.440516903	0.974604845	0.136219943	1	0.807597632	1.440614503	0.401990037	0.698336988	0.302452689	1.189853346	0.747546677	0.892819388	1.34201767	8.595426717	9.372731421	0.770679274	1.175539021	0.730311941	1.055921311	0.245017936	0.488523697	3.786441129	1.829017784	2.066956511	5.931356394	4.074101631
jasmonic acid	0.700306893	1.117296038	0.943330767	0.625128518	NA	0.389066561	0.420161403	NA	1.254449686	1.253403461	0.782599598	0.414212128	0.5321514	NA	0.560980713	0.925312447	3.342066514	1.387023193	0.801268903	1.056669233	1.09508765	1.446913765	0.68979556	1.058826265	2.260189715	2.011467143	1.751892247	0.49959701	1.552050343	1.677088446	0.715969269
1-arachidonoyl-GPI (20:4)*	0.871489602	0.825994887	1.000098219	1.141717085	0.836966164	0.434827551	1.203976418	1.107463368	0.955435615	1.347948878	0.849761386	0.984980614	1.095085885	1.079283879	0.942511806	1.616988319	1.633285935	0.848790666	1.156081905	1.359212672	0.770201207	1.286185308	0.853013106	1.261420628	1.809548029	1.22044477	1	0.130056742	0.90616626	0.966883532	0.68161555
1-palmitoyl-GPI (16:0)	0.747928993	0.643923698	0.84065364	1.205615557	0.834609902	0.480992467	3.197636967	1.098022564	1.107315431	1.323401575	1.011529927	1.086313655	1.233965248	1	0.820748779	0.976280784	1.030195255	0.83615932	0.458526522	0.904569226	0.595570161	1.415851893	0.976534509	1.014473618	1.632259232	0.612026307	1.181040223	0.133278171	1.080758378	1.131134844	0.313442074
taurolithocholate 3-sulfate	0.780459186	0.391295708	1.126473399	0.873526601	NA	NA	NA	0.476496582	5.68823394	1.243626178	0.612549245	NA	NA	NA	NA	3.257548756	2.595869909	3.167913096	4.196562568	11.99289677	0.522364756	NA	NA	6.916902968	0.708815004	0.55486549	NA	NA	NA	NA	0.765539886
N6-succinyladenosine	1.04876445	2.789988731	1.795638507	1.744720902	0.983715959	1.826484065	0.457794292	0.763908479	2.13487776	1.950871963	1.071740033	0.94931705	1.858567365	1.398674069	1.392794795	0.782670583	0.674249555	2.806399125	0.994278023	0.867332125	1.03465935	0.685513005	0.742743094	1.005721977	0.712774269	0.687766727	0.8052439	NA	0.665966999	0.916300286	2.724011934
N6-acetyllysine	1.101447058	1.345753543	1.082629897	1.564284991	1.05424661	1.037449378	1.177186057	0.764388195	1.36758766	1.501212795	1.128380471	1.061980795	1.243977694	0.845471559	0.81958236	0.837940585	0.936809835	0.84509482	0.900400866	1.098994069	0.796342511	0.828110361	0.887791906	1	0.937999417	0.834165584	0.873259675	0.316542191	0.825591157	1.022851693	1.588110117
dihomo-linolenate (20:3n3 or n6)	0.841518859	0.884673905	0.74090132	1.003669823	0.42191813	0.37294737	0.230108688	0.564030577	0.818514411	1.108519921	0.769331476	0.481979231	1.076694727	1.034663313	1.012666882	1	1.07218074	0.921334531	0.92984544	1.697034869	1.185433363	1.215976743	1.036540531	0.587459301	1.63290565	1.651257901	1.491101775	0.371345629	0.899407337	1.440923461	1.104263723
4-vinylphenol sulfate	1.008369862	0.289649854	0.442282374	0.056433923	1.093373462	0.517180449	0.940522708	0.970756212	0.71673717	0.14770062	0.069038082	0.881926185	0.358784286	1.490533688	0.824593449	0.900586782	2.15676536	3.099297121	1	1.479643062	1.32414285	2.19363102	1.96988838	1.426952494	2.442942525	2.559445459	1.796378189	0.626354306	4.305295	3.295118318	0.342823194
4-ethylphenylsulfate	0.640627838	0.359441523	0.003991104	0.002742903	1.264103952	0.407642778	1.011350421	0.998302005	0.839389553	0.001166696	0.00132936	1.017574355	0.246440829	1.151765069	0.636842537	1.002860039	1.643911324	1.30031051	0.728012497	1	1.046115525	1.203797105	1.164733965	0.931732115	1.649018921	1.332210536	1.151131079	0.465801198	1.516087397	1.780684436	0.280586995
thymol sulfate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.645478458	NA	NA	NA	NA	NA	0.619229025	NA	1	NA	NA	NA	NA	1.475229025	1.595337868	NA
pyrraline	0.552419509	0.456285103	NA	1.103733917	1.400923459	0.429057606	1.709839519	0.132112431	1.39556917	0.674172011	0.288845256	1.728431668	0.34031181	0.402938322	0.162771966	1.039214725	0.587192819	1.144831204	1.180413883	1.532685682	1.080006942	0.960785275	1.202965716	1.05908163	1.280578014	0.536868721	1.047927898	0.251650063	0.60684493	1.427478558	0.63693635
1-oleoyl-GPI (18:1)	0.902886617	0.874632668	0.909518489	1.154642157	0.955738031	0.898614852	3.117348782	0.898777091	1.225065814	1.455090609	1.230529876	0.916773295	1.263719848	1	0.888828517	1.73452155	1.290778438	0.965865679	0.741153422	1.298925554	0.718965042	1.669073711	1.131838496	1.874041876	1.720166524	0.83212624	0.973253643	0.285649565	1.594165544	1.4044539	0.664211155
1-linoleoyl-GPI (18:2)*	0.983767637	1.573532655	0.874706206	1.203220709	1.119230331	0.570638103	3.045320715	0.819202127	1.485092423	1.833125719	1.284960171	0.850338451	1.402202192	0.905652694	0.821768081	1.59178316	1.361659025	0.917962224	0.806815306	1.07466851	0.99874934	1.511563293	0.719903708	0.992234338	1.445745225	1.029987814	0.95336399	0.175679524	1.132861033	0.901822971	1
1-palmitoleoyl-GPE (16:1)*	0.683380435	NA	NA	NA	NA	NA	1.502324902	NA	NA	NA	NA	0.352539182	NA	NA	NA	NA	0.882336173	0.983566918	NA	1.016433082	NA	2.356885955	0.698934142	6.220369642	1.046116221	NA	0.574541801	0.695321276	2.216426448	2.99198473	NA
o-cresol sulfate	0.089726596	0.58355232	0.113466353	0.454524313	NA	1.127632691	NA	NA	0.826345124	0.264334938	NA	NA	0.755889398	1.352181732	0.679220638	1.737482849	1.361662132	1.30361697	1.550723627	1.892281575	0.800764323	1.380080308	0.494558266	2.419385596	0.872367309	1.151496477	1.179945428	0.116129082	2.143985024	1.945419874	0.754439819
4-allylphenol sulfate	0.447345655	0.159958094	0.311112966	0.322424931	0.580792672	0.42457273	0.298426497	0.40652866	0.856436103	0.231630441	0.273048879	0.60053654	0.300026445	1.357879644	1.377922284	1.166066134	2.712032838	2.8676724	2.362825362	2.186519876	1.08153414	2.394247053	2.284249292	5.262597344	3.284873358	2.729786718	1	0.965528189	3.673450777	3.808794953	0.335749506
taurocholenate sulfate*	NA	0.36274234	0.44112924	0.59339616	1.270371803	1.608745341	1.279625853	1.160530511	1.083948707	0.337834353	0.519539583	1.311754226	1.333649811	1.969536067	1.587084183	NA	0.329822772	NA	NA	NA	2.243266052	1	1.123408819	0.257572028	NA	NA	0.943074994	NA	0.758128795	0.329312891	0.877986028
4-hydroxycoumarin	1.753390906	1.849370602	1.018707488	1.06416863	0.539265965	0.981292512	0.248492502	0.754863669	1.362278121	2.075070782	1.657491486	0.343527407	1.455503719	0.265072666	0.598046813	0.511749686	1.082502524	2.332134333	0.745885063	1.543313748	0.366134475	0.538642279	0.53437528	1.039499075	1.602742983	1.1643968	0.361009136	NA	0.965830043	0.65927918	1.164032469
1-docosahexaenoyl-GPE (22:6)*	2.148434304	1.801278325	1.550178407	1.507543016	0.763599395	0.656951413	1.85566605	0.499985604	2.366886102	2.408936934	1.82185099	0.562354572	1.144276876	0.549018888	0.961697226	0.954749581	2.259700782	1.365025062	0.9788621	1.919858565	0.721193835	1.389159335	0.763789172	1	1.529008387	0.740391355	0.847665612	0.176808161	0.797700208	0.95293896	1.26926883
gamma-CEHC	NA	NA	0.855903759	NA	NA	NA	0.432221283	NA	NA	1.456649738	0.814817889	NA	NA	NA	NA	3.2082566	5.99715719	6.723183947	NA	NA	0.997753765	0.872089102	1.002246235	3.5150311	NA	NA	NA	NA	0.783609228	NA	NA
N-acetyl-beta-alanine	0.481892666	NA	NA	NA	NA	NA	NA	NA	0.898376	1.359981419	NA	NA	0.620849238	0.656993359	NA	NA	NA	1.02832856	1.168311867	1.274829682	1.0333168	0.680095988	0.978448327	1.356234812	1.096186427	1.021551673	0.611782276	NA	0.958336906	0.961953272	1.682206982
3-hydroxyhippurate	1.143931586	NA	NA	0.462662794	0.813003075	NA	0.742280862	NA	3.70734138	1.008841341	0.38349957	0.866911408	4.18749095	NA	NA	1.997138063	2.659506145	0.899525566	1.389708951	2.167414802	1	NA	0.419546349	3.298195106	1.84511469	0.833718048	NA	NA	0.701770824	NA	0.862967727
12-HETE	1.930716849	0.587344041	2.096716704	0.946434962	0.308043439	2.38578885	0.21953087	1	0.49875304	0.58261868	0.539609325	0.664248463	0.976538644	1.609117013	1.072694751	0.770713634	0.320612493	4.045075659	0.407686343	0.911411362	3.630219794	1.698128416	1.069639736	3.081021417	2.213576711	1.169299124	0.272171759	0.470748441	1.183543439	2.930296945	4.667617457
1-margaroyl-GPE (17:0)*	1.054520043	0.568670313	0.996002941	0.787946378	0.929638196	0.612017578	1.250894694	0.813098664	1.412772047	0.994635731	0.984811622	0.896473251	1.002072879	0.510314147	0.892326011	1.012811799	1.586564187	1.421113251	1.301791464	1.965739656	0.947163475	1.257660287	1.218439126	1.353934928	1	0.596257397	1.35018261	0.334659382	1.122882391	1.202971521	0.69711462
indole-3-carboxylate	NA	1.005115316	0.994884684	1.318592138	0.937527656	0.511549286	NA	NA	1.133095563	1.412605979	0.956537515	NA	0.885409845	0.875303113	1.081544153	NA	1.068755863	1.174460591	1.00636317	1.187956883	NA	0.884409792	NA	0.931553888	1.056985327	1.095801547	0.828867019	NA	0.817273484	NA	0.973317167
13-HODE + 9-HODE	0.832188189	1.167436274	0.840643485	1.810669539	0.821113107	0.827956906	0.419946129	0.798057665	1.408439984	1.247946033	0.534898069	0.768931615	1.520999039	2.84127005	1.31326914	0.926737727	0.50887762	2.160341912	0.730701587	1	2.470339182	1.458117538	1.248277334	0.255962378	1.054106813	1.331912955	0.961874528	0.428734582	0.785171099	1.090205192	2.14448245
alpha-CEHC	0.81133584	1.17226078	1	0.648346731	0.751852172	0.197128552	0.400994352	0.458668884	0.802671566	1.987363377	1.295848654	0.379403421	0.596950535	0.45252761	0.318956648	2.199919966	4.706071437	3.934247787	3.612981889	5.577545253	1.587835914	1.287217014	1.365133884	4.015047445	5.397804398	2.696462007	0.944495208	0.197700051	0.746035605	1.362427318	0.714871141
cinnamoylglycine	1.17712182	1.940076878	3.21535265	1.894494351	1.118761184	3.345851399	0.265758407	1.334484424	1.794582046	2.344073014	1.067002163	0.528099153	1.112895184	7.010569039	2.852865893	0.593253933	1.194439375	1	0.74277851	0.998275033	0.704681226	0.311953019	0.349260156	0.434999911	0.619541315	0.88367714	0.259942486	0.070163861	0.386753145	0.761114351	1.790303015
(12 or 13)-methylmyristate (a15:0 or i15:0)	1.212366498	NA	1.979735382	1.622438663	0.715454536	1.526267207	0.437024768	0.819835232	1.520402653	0.901481573	1.241702009	0.477518967	2.152409715	NA	1.779287093	1.199209473	NA	0.599177996	0.693906856	2.205141816	1.098518427	0.827184759	0.815764056	0.827620847	NA	NA	NA	0.582550958	0.612991577	NA	1.25810484
(16 or 17)-methylstearate (a19:0 or i19:0)	0.722418806	1.160094829	2.238867839	1.388531828	0.554311152	1.3222368	0.414966165	0.736744328	0.930212901	1.50071437	0.814440511	0.657196344	1.704300213	2.018917	1.667738807	0.893566499	0.925106761	0.880155055	0.98206844	1.315334672	1.227639445	1.073084042	0.970821087	0.685566625	1	1.175318239	1.143110152	0.368275133	1.199830264	1.112360415	0.97083536
2-arachidonoyl-GPI (20:4)*	NA	0.693644478	1.281389542	0.914445555	0.693747366	0.455384662	1.220493307	0.905282266	0.879207781	1.334824165	0.93073674	0.728393758	1.24706076	NA	1.055419912	1.655079398	1.360298321	0.947142444	1.051885936	1.054421452	0.81917491	1.488706037	0.973612377	1.303515815	1.504680506	1.216138911	NA	0.164752206	0.925690758	NA	1
sulfate*	0.805904495	1.140757911	0.976352471	1.119567716	0.916713123	0.887119311	0.868834293	0.998340153	1.025176808	1.249557298	1.01289581	0.839174322	1.425521425	0.912833824	1	0.972116207	1.04424397	1.166923677	0.856735377	1.179586817	0.855724383	1.120068634	1.190160071	1.085074717	1.227307059	0.795636512	1.392376974	0.346049245	0.874987591	1.400483534	0.457902351
S-methylcysteine	1.149842093	1.574939845	1.225688962	1.430694977	0.726929656	0.828802918	0.513464358	1	0.999703925	0.998998985	1.461482066	0.920487443	1.680135724	0.766721182	1.034645462	0.983236522	0.970622791	0.898620197	0.990422212	0.850275397	1.363777352	1.130117866	1.431085044	1.571800511	0.762012181	0.908047598	1.558448944	0.571918001	1.282718625	1.581500489	1.739750169
11-dehydrocorticosterone	0.510499741	0.598309182	0.690569143	0.776833824	1.009704836	1	0.18703801	0.315774686	0.519631961	0.972310512	0.184734504	0.942579523	0.777909109	0.73486687	0.672296404	3.113169341	2.65643387	2.213605976	3.288144475	3.16934263	2.722781468	2.041297124	1.488523374	2.549578718	2.382560934	3.20276065	1.917604923	0.4265931	1.465803672	1.754047732	0.671240087
cis-4-decenoate (10:1n6)*	0.934621635	1.124729847	1.148184291	1.128072662	0.644627241	0.940552253	0.458143086	1.081426142	1.672787296	1.652065996	0.89545162	0.585536238	1.093578058	4.792885146	2.640263273	0.950760014	0.633296401	0.501354303	1.020477809	1.133650312	1.006385513	0.844086275	1.256545481	0.282049782	1.043003588	1.566736442	0.817774112	0.134373236	0.554722316	1	0.978614289
1-(1-enyl-palmitoyl)-GPC (P-16:0)*	1.006134638	0.404616143	1.019337072	0.967683183	1.050233274	1.05276863	1.240266243	1.066711636	0.882837904	0.852272823	0.837588922	1.038154643	0.813393144	0.725308836	1.024064041	1.030849916	1	1.063080635	1.170457025	1.242671482	0.928045778	1.006166034	0.982726365	1.11078632	1.348492931	0.824375483	0.991905826	0.188545353	0.914184339	0.913280311	0.708290581
tauroursodeoxycholate	1.175019328	1	0.958897952	0.916201687	2.751751542	0.70719136	1.411982404	0.689220452	3.793162245	1.514063277	1.290462263	1.414110025	1.800234338	1.456063121	0.713700083	0.661201776	1.095110666	0.903373029	0.792071464	0.677827189	4.933878923	1.192238078	1.115221183	0.381044992	0.438304975	0.425515274	1.156538989	0.661150833	0.947576609	0.584199865	2.479344093
ursocholate	1.190965878	1.276813249	0.390146155	0.965914882	0.556900328	0.190341709	0.065957215	0.346682195	1.688173854	0.564785155	0.666966056	0.392055782	2.551812139	1.034085118	0.631516091	0.382981837	1.494363061	1.643333676	2.810257141	3.62485836	2.640810179	0.478794455	1.037854592	1.214367601	0.095915609	0.314666125	2.700993027	0.685425923	1.105236089	2.686333961	NA
(14 or 15)-methylpalmitate (a17:0 or i17:0)	0.832950809	1.117050494	1.45694808	1.425131866	0.574848004	1.2503188	0.57386233	0.797521047	1.074699657	1.477030425	0.873680067	0.613944487	1.735378274	1.936837137	1.719708632	1.026033506	0.865417511	0.802329325	0.801423925	1.596855594	1.293590552	1	0.901728567	0.605740554	0.876410849	1.215075901	0.988029728	0.462636768	0.857886994	1.133804103	1.193541754
eicosanedioate (C20-DC)	0.835750585	1.301754778	2.071597851	1.864928002	1.34493054	1.561402735	0.623116665	0.735023053	1.331810793	0.842161205	0.974861473	0.599621127	1.033355288	1.310892435	0.752803476	0.525073267	0.499323226	1.451217891	1.436930709	1.598685125	1.296471711	0.612572889	1.071517484	0.737783928	0.993057024	1.510095413	0.921705108	0.402597724	0.899305702	1	1.238234103
docosadioate (C22-DC)	0.953172233	1	1.114908026	1.146069922	1.452373899	1.336894001	0.651846976	0.702513722	1.334686574	0.848082112	0.877793739	0.80661622	1.12825667	0.978288295	0.888311616	0.619043807	0.416590131	1.376443549	1.295537909	1.305580559	1.257848662	0.957854724	1.208610453	0.598188766	1.535659672	1.396406469	1.201788588	0.441864601	0.946661466	1.477626066	0.96351626
16-hydroxypalmitate	0.992396353	1.307694103	1.301089799	2.495816827	0.485765969	1	0.440404681	1.00904563	1.247131407	1.702748861	0.828261902	0.509756474	1.452814466	2.358343949	1.581867215	1.156094455	0.516566979	0.726535601	0.948475425	1.519737922	1.810443207	1.011120625	0.915644881	0.458906719	0.758535659	1.282323312	0.813587158	0.559494451	0.646143349	0.689145508	4.465036315
2-stearoyl-GPI (18:0)*	0.824046647	0.538367394	1.160485491	0.939182477	0.922819232	0.620102632	1.973025626	1.517777035	0.615755754	1.311134329	1.085189017	1.084054106	0.854624219	1.105422364	0.945737584	1.680569987	1.779036889	0.941246987	0.897239829	1.66228709	0.614470282	1.119795237	0.836025372	1.791360079	2.15438777	0.945962284	1.08963627	NA	1.054037716	0.822850143	0.235899448
alpha-CEHC glucuronide*	2.616488388	0.704766263	1.494173038	0.960303074	0.887178889	0.161620422	0.751627242	0.388429233	1.489799825	1.681266975	5.243090204	0.232692607	0.612967682	0.641713629	0.442286754	1.207422497	3.561296768	2.753718128	3.727155796	3.863410388	1.518782081	1	0.787324862	1.900250667	2.058538832	2.856410855	0.46881319	0.154761477	0.677390311	0.825367625	2.019912775
N-oleoyltaurine	1.402421562	1.229073916	1.543622862	2.536604975	0.497326362	1.254123188	0.450479957	0.750166071	1.24751003	1.93044142	1.151757276	0.588974625	2.073976517	1.376398958	1.39432586	0.904451811	0.93315795	0.709768952	0.722525648	1.448863236	1.097409068	1.010453694	0.752839709	0.774057243	0.865368964	1	0.953560525	0.187351526	0.872690399	0.868953245	2.187699066
N-palmitoyltaurine	1.217935809	1.421585957	1.718900436	2.566963465	0.701956079	1.384325643	0.503862181	0.879722996	1.580624417	1.391559425	1	0.607558631	1.93354549	NA	1.061552369	0.574070467	0.919294738	0.856678524	NA	1.140572749	0.819285919	0.763361458	NA	0.988630267	NA	NA	1.055408157	NA	0.863192051	0.906377928	2.074287279
N-stearoyltaurine	1.041781601	0.927801571	1.152992085	1.307982889	0.62792226	1.069549943	0.601074218	0.520462151	0.965407853	1.224717394	0.893209424	0.868021628	1.111355015	0.805591963	1.239769542	0.798353096	1.067448695	0.981568067	0.724861307	1.484118347	0.965019969	1.28104467	0.863684484	1.173306618	1.011542657	0.775038016	1.100585656	0.178230529	1.125742571	1	1.037651988
beta-citrylglutamate	0.30171707	0.50017981	0.71762094	0.884935724	0.889414202	0.83456004	NA	NA	0.886345437	1.319002843	0.49938385	1.059874468	0.576304345	NA	0.743043735	1.183094945	3.131319137	2.281866	NA	2.417601281	1.6235777	0.961127387	0.825814062	1.294308881	1.301606786	0.742132695	1.581363011	1.038872613	1.234726904	1.890435525	NA
equol sulfate	0.786844397	0.280252285	0.347971968	0.088072668	1.7112445	0.544771467	0.827220853	1.550927195	0.186284789	0.299759017	0.236347514	2.943205909	0.881027656	1.23966634	1.631260118	0.536626306	0.96912016	3.846565661	2.181763275	1.814481312	9.464062072	1.114424517	1.10058167	1	0.424054397	0.711371003	5.958124334	3.034568055	4.295016883	12.73034238	0.625892351
dihydroferulate	NA	NA	NA	NA	NA	NA	0.58197464	NA	1.468223213	NA	NA	NA	NA	NA	NA	NA	1.920781993	0.68506811	1.680445566	5.439377108	NA	0.225153189	NA	0.43291681	0.468509882	NA	1	NA	NA	NA	1.652167681
N-palmitoylglycine	0.723764338	1.944084364	1.013055658	2.689158856	0.87078352	2.353108386	0.298001964	1.288391907	1.582273066	2.080844056	1.09022475	0.818470689	2.458819012	3.372663524	3.854377614	0.673258064	0.762902964	0.975978723	1.200460788	1.193873685	1.981594254	0.564542524	0.819488649	0.512850777	0.406702042	0.798583103	1	0.298030312	0.841780682	0.849944979	3.275993413
glycohyodeoxycholate	NA	0.086272786	0.713774394	0.47435771	0.271963328	12.04799271	0.329766245	0.669231182	3.232536993	0.339607549	0.837354707	0.260464293	0.323715419	9.987548788	7.950282007	3.006612696	0.526677032	0.393730431	5.456568733	1.927074845	8.268303667	1.162645293	7.482337551	1.38748338	0.131385374	0.085511473	2.201570877	2.139663307	0.595852456	7.381054042	14.1967671
taurohyodeoxycholic acid	0.14233437	0.681451464	2.255192047	2.111378343	2.630633737	1.457823476	3.91757114	0.263958557	6.13299789	1.324514188	2.507274714	0.114680238	0.239688675	1.902917594	0.997587144	1.152685963	1.50272809	0.052470208	0.407773315	0.199410069	0.544609801	2.912960472	0.64899645	0.86256622	1.688010864	0.922472402	0.401298573	0.840042392	1.370976655	1	3.233038771
equol glucuronide	2.527422221	0.763038056	1.081864411	0.481611918	1.293417249	0.141819464	1.4018756	0.559013644	0.903078817	1.006214707	1.699914977	0.971598727	0.531917316	0.484640136	0.341784539	0.869695301	1.762837745	2.297278165	2.511468726	2.425003236	1.295714157	0.894142347	0.830256742	1	1.165079686	1.467436867	0.929445666	0.417182641	1.356884166	1.195756042	0.628004945
2-stearoyl-GPE (18:0)*	1.434439232	0.670154999	1.281684621	1.091130146	0.994251862	0.934471846	1.064321218	0.962184917	1.433881823	1.217444994	1.056295499	1.070956335	0.805680416	0.782283683	1.045318411	1	1.679609427	1.206010856	1.163349833	1.577330084	0.677868313	0.99928124	0.910666697	1.314984249	1.363633264	0.891975837	0.961598557	0.216491071	0.91139919	0.843404524	0.577915528
tauro-alpha-muricholate	NA	NA	0.625334078	NA	1.753282814	0.359100884	NA	0.837079534	NA	NA	0.586839932	1.41767319	NA	1.428854056	0.380613986	1.813110696	3.9971257	1.343373904	1.555021195	1	2.221072118	0.807230243	0.704263703	1.976274307	1.754636902	1.097279278	0.359235061	0.362569281	0.407522412	0.176785111	NA
taurohyocholate*	1	NA	0.465312712	0.985874281	NA	NA	NA	NA	6.212087579	0.692448506	NA	NA	0.63803566	NA	NA	0.776381221	3.962538017	0.979373568	2.752007149	1.141458985	2.230278046	NA	NA	3.065165689	0.49277138	NA	NA	NA	NA	NA	3.218617121
2-hydroxydecanoate	1.348992107	0.904768913	0.702411151	2.28485347	1.074395048	0.807722609	NA	1.091017705	2.50005916	0.833914838	1.455850396	0.920508492	0.669927709	1.409006825	0.920895199	0.947549168	NA	0.962630766	NA	2.711715222	1.40586699	0.695311891	0.834399665	1.035152879	0.964847121	1.41526918	NA	NA	0.864049175	1.168145679	2.081577998
4-methylcatechol sulfate	0.44810247	0.218468733	0.357574685	0.361456652	1.458685644	0.404129457	1.56884859	0.543678706	1.020278622	0.991564898	0.523054606	1.068630899	0.334320482	0.633944414	0.36940831	1.354340702	3.352700103	1.338288395	0.829860361	1.064703697	1	1.123612008	0.411404859	1.102670701	1.353069047	2.221915601	1.068066316	0.643473624	1.085470851	2.518379904	0.733815382
guaiacol sulfate	0.971854702	0.806014392	1.130042503	1.128141178	1.398243948	0.695211308	0.680857221	0.767936542	1.219417203	1.433295386	1.144340049	0.895075316	0.389116972	1.449350772	0.877852838	1	1.054342064	1.332548071	0.83506208	1.32830256	1.106176588	0.665638082	0.807407915	0.721141771	1.495912844	1.167613618	0.871620123	0.27267192	0.786742702	2.477518073	1.221092631
gamma-CEHC glucuronide*	1.02291451	NA	0.603732116	NA	NA	NA	NA	NA	0.501566865	0.501595224	1.186861024	NA	NA	NA	NA	0.864512287	1.761623867	3.071508586	3.425761808	3.568452845	0.564907902	0.467960807	0.917048339	1.202047559	1.239226919	1.521560342	NA	NA	1	0.73790111	0.618280561
2,8-quinolinediol sulfate	1.20119496	0.718042263	0.398659755	0.533656011	1.821398653	0.827098792	1.288396143	1.416842236	1.233703319	1.829445713	0.755150701	2.374025135	0.587422095	1.711293207	NA	0.951130912	0.768242504	2.709411788	0.645687391	1.379496549	0.981454305	0.819893233	0.540906084	0.895660043	1.418535182	1	1.046744736	0.237352506	1.508416667	3.657687658	NA
2-aminophenol sulfate	1.01715488	0.600936688	0.307431259	0.676282033	1.16268795	0.502140035	1.457852605	0.657993518	1.066282893	0.985001969	0.750968246	0.997817607	0.374454442	0.988112675	0.461188357	1	1.890715445	1.883270023	0.840779402	1.713685038	1.26796679	1.167448021	1.177383657	0.834495099	1.637307911	1.356153802	1.281740165	0.450656318	1.248830959	2.374890791	0.562570125
1-stearoyl-GPS (18:0)*	0.623760574	0.851743453	2.448631998	0.798026356	0.464944222	6.70843315	0.96785683	1.03214317	1.196850797	NA	0.726799906	1.86740184	2.080558121	2.192017795	3.936784065	NA	NA	10.12264366	NA	0.799220788	0.350726298	NA	1.770180985	1.562649051	0.681309022	NA	NA	NA	NA	0.758494153	0.435522901
4-hydroxyphenylacetylglycine	NA	2.079632218	1.799339141	1.934744733	1.884127627	4.324541904	1.556111641	1.017420037	1.610124466	2.558992778	2.935128711	NA	1.76860005	0.976838586	NA	NA	0.85219481	0.982579963	1.192383142	1.743952355	0.444389881	0.521154022	0.636263665	0.944041167	0.643431243	0.347690258	0.653022843	0.164739379	0.788700093	0.637318949	NA
1-arachidonoyl-GPA (20:4)	0.903420558	0.848472928	1	0.906427443	0.827113782	0.309105735	0.406044052	0.660793876	0.692872696	1.095842474	0.923122942	0.817205981	1.078100287	0.774235134	0.52963039	0.967278212	1.490094539	1.484413526	1.094715708	1.212030053	1.052066406	1.256391802	1.365089827	1.541880178	1.417040305	1.675031212	1.211173337	0.25483175	1.133872972	1.273178837	0.904755528
6-oxopiperidine-2-carboxylate	0.798875881	1.028244002	NA	1.044176221	1.595072409	0.620536331	1.510844039	NA	1.039721186	0.68570705	0.746503315	1.066635585	0.793050951	0.556551319	0.737138532	0.921530368	0.670361928	1	0.891220012	1.105807087	1.086755192	1.003827647	1.060327163	1.365868329	1.187215085	0.832547659	0.608759843	0.461959525	0.873112078	1.225793733	1.20668428
N-delta-acetylornithine	1.356845368	0.8214219	0.544938848	0.773381536	1.050427495	0.836838129	1.543739115	0.723232154	0.695633587	0.763498537	0.939541241	1.020341069	0.858543726	0.783038071	0.799225343	0.962393467	1.043093682	0.752809548	0.893970664	1.084947888	1.053410853	1.478816582	1.254685463	1.076340937	1.124293678	1	1.428851181	0.487679633	1.044710456	1.274042558	1.136368351
1-eicosapentaenoyl-GPE (20:5)*	1.174635326	0.479484908	0.910841199	0.65156404	1.157605091	0.646965734	2.044023071	0.892821494	2.088828715	0.708079056	0.922102033	1.256137392	0.673473707	0.99985154	0.690965115	1	3.870677293	1.284287898	0.536243935	2.647340042	0.939069094	1.338009028	1.428406837	0.80258399	1.490781278	1.20777503	1.298926983	0.247677552	1.980166401	1.152218684	0.530766716
S-(3-hydroxypropyl)mercapturic acid (HPMA)	1.264088374	0.886382049	0.7984042	0.946102136	1.176729834	2.179059443	1.130699351	NA	1.6531871	1.229601518	1.256829499	0.961865704	0.48712954	0.724908094	0.739382636	0.971054517	1.028945483	1.596376324	1.524392483	1.569105135	1.136532375	0.876393895	0.723597464	1.147960782	0.958675543	0.963788441	0.76953433	0.213200638	0.867075458	1.290336983	2.1184536
N2,N5-diacetylornithine	1.386003067	0.980789722	0.751742437	0.748087878	2.362021047	2.044047575	1	0.764883038	0.706767389	1.291519422	1.020511902	3.558541444	0.802218557	1.160671996	1.907513583	0.853401348	0.848525266	0.795434305	1.098045984	0.817462835	1.376885905	1.352707851	0.991814	0.907618977	0.893555119	0.873705622	1.541686736	0.271709448	1.077008163	1.551654959	1.695692522
1-linoleoyl-GPS (18:2)*	NA	NA	NA	NA	NA	2.181466576	0.587866013	NA	NA	NA	NA	0.780751957	NA	NA	NA	NA	0.715789715	5.929364417	NA	NA	NA	0.927486056	NA	2.337871751	1.072513944	NA	NA	NA	0.772752661	2.983924896	NA
1-dihomo-linolenoyl-GPE (20:3n3 or 6)*	1.540136499	0.562002669	0.736938216	0.548367594	NA	NA	1.191889572	NA	2.028828655	0.868586182	1.336144344	0.565689565	0.714224655	0.579133852	0.950677851	0.693317377	3.295138773	1.610504681	0.547580908	2.17648786	0.702643638	1.514020984	1	0.904466521	1.571180265	1.027581106	1.217487236	NA	1.64064035	1.331741377	0.901536578
1-(1-enyl-oleoyl)-GPE (P-18:1)*	NA	NA	1.414770039	NA	NA	2.556047767	1.125888634	0.665148207	0.972057206	0.701376483	0.711271846	1.121636286	0.990226147	1.009773853	1.254006104	0.636126208	NA	2.843076767	NA	NA	0.71196222	0.808396378	1.206728371	1.218373475	1.038431323	NA	NA	0.128863888	0.521434332	NA	NA
O-sulfo-tyrosine	0.867382742	1.204506071	1.157603928	1.222789211	0.937139884	1.233518515	0.696699618	1.0366985	1.157482456	1.23354109	0.976848308	0.912882045	1	1.004021474	1.365359643	0.715519169	0.610244922	0.761353864	0.811984013	0.879204219	0.917884969	1.235336295	1.294868294	0.928842168	0.733163774	0.650757426	1.139406787	0.305030013	1.195335478	1.51825519	1.540421131
ferulic acid 4-sulfate	1.249797313	0.30236533	0.158006804	0.720482345	2.60039932	0.995792876	2.914888042	0.051374823	1.38553011	0.531627673	0.431961189	2.274381798	0.472869958	0.590358898	0.700431554	1.135092123	0.734826281	1.400654075	0.959764406	1.677752395	1.339798252	1.027344861	1.249800875	1.454934417	1.253166307	0.593230356	1	0.505469996	0.634528027	1.507155161	1.002825823
3-(3-hydroxyphenyl)propionate sulfate	0.269278577	0.346785907	0.40428029	0.278497642	1.352179447	1.638937394	0.991081482	1.847748747	0.909070015	0.995856248	0.459479087	0.650268453	0.782211651	2.313455021	1.219160533	1	2.507335542	0.633384739	0.479354679	1.550852413	1.177886211	2.925604223	2.230031932	1.173863494	0.948925916	0.569431978	1.716992781	0.502757968	1.887729763	3.733388275	1.117178278
N-acetyltaurine	1.368884842	1.458894741	1.35165154	1.154179293	1.356061694	0.647610915	1.175648185	0.743249881	1.089836849	1.946583189	1.26117992	0.622000892	1.074439852	0.963615479	0.680176225	0.890701347	2.001696503	0.791951243	0.668510024	1.124689604	0.523483537	0.773997778	0.618796049	1.008021552	1.57019217	1.247337359	0.778165358	0.236634651	0.880729383	0.652884056	1
1-oleoyl-GPG (18:1)*	1.346154216	1.204756655	1.233998	2.222162929	1.188141235	1.246120169	1.708098843	0.550618436	2.898067262	2.188737845	1.342305603	0.893040372	2.12177668	0.770268987	1.29918748	0.510633847	1.078490994	0.921509006	0.746748264	1.208754687	0.688007292	0.861544931	0.608780942	0.864326263	0.824015087	0.331917764	0.769122728	NA	0.808550196	0.704370833	1.613322219
1-palmitoyl-GPG (16:0)*	1.307635411	1.186962048	1.128725097	2.206815142	0.965888061	1.300791286	1.772839663	0.534596492	2.392469953	1.921254827	1	1.791753841	2.02187584	0.74037611	1.711798039	0.490443283	0.731587734	0.923697216	0.729670655	1.454927498	0.84656722	1.164630336	0.875652486	0.809511733	0.85277735	NA	0.906298587	NA	0.92087443	0.994278952	2.032940558
N-linoleoyltaurine*	1.335823299	1.189904424	1.096424683	1.919086976	0.682278564	1.004164101	0.572850875	0.921946292	1.109167751	1.564483937	1.075382975	0.751647292	2.265560589	1.540340304	1.561653163	0.620022956	0.788614521	0.810718407	0.773224166	1.371199302	1.298332117	0.66869656	0.671013574	0.593235094	0.850095412	1.034143592	0.993463839	0.198248937	0.859758982	1	2.283070202
methyl glucopyranoside (alpha + beta)	1.770885468	1.38768451	0.916956806	1.419354985	NA	NA	1.45904508	NA	1.754855293	0.676019113	1.355850832	0.735320785	0.71302089	NA	0.861925616	1	0.899820477	0.889584013	0.528932289	1.482491931	NA	0.889488812	0.824357161	1.110715192	1.287704457	0.703165234	1.85310358	NA	NA	NA	1.612877634
alpha-CEHC sulfate	NA	0.354275579	0.854848175	0.312012967	2.424254652	0.701786299	0.826479494	1.54555178	0.678135771	0.775630949	0.828274498	NA	0.809847531	1.603401843	0.819412595	NA	1.203550417	0.765259237	1.753084097	1.145151825	2.934294439	3.3587314	2.566447228	0.816471596	1.321444459	1.162877437	2.605209883	0.521537438	1.69721255	3.912264228	0.672491838
3-hydroxycinnamate sulfate	1.24403538	0.900180124	1	0.716114267	1.806800482	1.486488817	0.75384849	2.02885922	2.061521477	2.446256099	1.102181545	0.391217965	1.307356224	1.129650004	1.271968676	0.675636011	2.646300708	1.069506168	0.894543982	2.341474844	0.45054459	0.439171092	0.51364801	1.228808238	0.83202723	0.423977688	0.502160177	0.120193957	0.523786318	0.705145627	2.711872635
4-hydroxycinnamate sulfate	0.776820383	0.746869159	0.401359649	1.283537027	2.694416988	1.529450074	1.074562822	0.162528907	1.575766814	1	0.399618325	1.809051033	1.767393219	1.161948465	1.278476257	0.845360166	0.510016074	0.928379415	0.721607653	0.901250335	1.125977281	0.869678648	1.381784772	1.068850788	1.038906492	0.630904103	0.858822705	0.442675664	0.646298879	1.955673235	2.006344052
3-hydroxypyridine sulfate	0.549089969	0.574656061	0.266693989	0.502412467	1.865232538	0.64571205	1.290003633	0.370879479	2.134853622	0.474843749	0.407371529	1.71644436	0.193705232	1.459314077	0.917102898	0.750020958	1.057105133	1.016840693	1.402786445	1.764342067	1.041899142	0.67553023	0.683147198	1.459560912	1.637333619	2.674803696	0.788955747	0.26112855	1	1.391858158	1.143045762
3-hydroxyindolin-2-one sulfate	1.573888976	0.964207008	1.422721813	3.55461904	0.652253381	2.306767977	0.952342159	1.615233171	3.094130242	0.499169669	0.803399655	0.553444044	2.782009504	1.111373962	1.772029871	0.509509635	0.652639825	0.684986161	0.84206486	1.142545303	0.843610632	0.791968249	1.928492349	1	0.491623583	0.617541386	1.276144968	0.217797274	1.521196929	2.580938952	3.0766463
maltol sulfate	0.356866446	0.908950763	NA	0.392774369	2.886891091	0.192879241	3.483246815	0.302107913	3.943605474	0.63371087	NA	3.074684075	NA	0.690897174	NA	1.81191862	0.983267789	0.771343925	0.68017933	1.06196319	1.6173929	1	1.340810655	1.999465157	1.731561009	0.521147292	1.632106339	0.422479157	0.863389439	3.238015836	3.702931152
methyl-4-hydroxybenzoate sulfate	NA	NA	NA	NA	0.738100609	0.527440302	0.92372144	0.686136444	1	NA	0.418033579	1.19433792	NA	3.291128227	1.473091425	0.54282814	0.673068867	2.221520415	0.425638877	NA	2.029132158	1.745254745	1.681608714	1.683171667	0.747381651	NA	NA	NA	1.177177661	1.760433115	0.475266669
N-acetylpyrraline	0.60378522	0.729174595	0.535456045	0.820017055	2.88698606	2.877704484	1.067377761	0.101272781	1.516508802	2.005408967	0.413544618	5.070492762	0.863997068	3.339059439	1.093129378	0.559889777	0.389960111	1.38208099	0.591899587	0.739714153	1.367284734	2.456224365	1.466408023	0.325855921	0.747191566	0.388578798	1.727602999	0.412068164	1.347840642	5.746927284	1
N-acetylhistamine	1.697775498	1	1.558971729	1.401884736	1.024719533	0.808577473	0.839810244	NA	1.193473941	0.851080197	0.825501635	0.390512212	1.361856529	0.799307648	1.070363485	1.011295596	0.810513494	0.508404385	1.702262966	1.561407783	1.121623181	1.387627412	0.871504584	0.566151676	NA	0.636899801	0.83545099	0.396038208	0.853952176	1.392537983	1.815975383
N2,N6-diacetyllysine	1.372542166	1.423696637	1.056184935	1.351899446	2.36925249	2.739498736	1.037296708	0.705704162	1.255066445	2.383631118	1.226624449	2.892681155	0.938846283	1.627827923	1.657955877	0.527568175	0.532927607	0.50528747	0.673650376	0.386345101	0.652891146	1	0.879693786	0.573438603	0.64646257	0.611585144	0.924611578	0.245026078	1.070501881	0.792887445	1.535812927
vanillactate	2.298941917	3.259210893	2.239452581	2.642960962	1.14172746	0.888299827	1.114117057	0.395817787	1.393306232	2.367728462	1.991724676	0.803747842	1.565793284	0.963652058	0.644152698	1.288614468	0.978156151	0.766709361	1.188812162	1.077947319	1.43921312	0.310979005	0.323909896	0.750055689	1	0.973870914	0.321623879	0.128907947	0.268527594	0.399423623	3.715244751
pregnanolone/allopregnanolone sulfate	NA	0.957900302	3.257581217	NA	NA	NA	NA	NA	4.319944907	0.85598058	0.364318022	NA	NA	NA	NA	0.48152345	1.056183504	0.642853079	2.203180413	1.100027973	NA	NA	NA	0.485596162	0.555647746	1.281363197	NA	NA	NA	NA	1.042099698
2-acetamidophenol sulfate	0.772689443	0.131142167	0.298325574	0.747355494	1.368021253	0.140350877	1.711967259	0.407252892	1.752323001	1.671118432	0.64585045	1.181854709	0.308719023	0.846176553	0.54268224	1.514121244	3.502317836	1.805976733	1.031293624	1.466020724	1.327452286	0.529339605	0.450291287	1.17631549	2.678239524	2.333045478	0.661217402	0.206030573	1	1.30887761	0.915243881
p-cresol glucuronide*	0.924519262	2.597347053	0.46024616	0.422841653	1.692708115	2.788547314	0.499656112	0.189402024	0.749180165	1	0.838105124	0.564072607	4.009695987	7.217447135	3.701010554	1.470546261	0.940717991	0.482641682	2.044590647	1.624407681	0.337770477	0.724004354	0.738227795	6.241991107	0.890589143	1.992890225	1.360774979	0.331758518	1.793528583	1.916790294	1.176634879
benzyl alcohol glucuronide	1.709628762	NA	1.020519085	NA	1	0.557680321	NA	1.144655813	NA	0.631541549	NA	NA	0.740906031	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
6-hydroxyindole sulfate	1.680203292	0.453072599	0.798416748	0.853088755	1.115759146	0.705668608	0.503958803	0.688367271	1.908732793	0.581118104	0.400696039	0.87112248	0.708625088	0.867694793	0.823837636	1.729530477	2.189931002	2.809168321	2.55885295	3.198147487	1.27249167	1.071426744	1.147589782	1.912841708	1.478819293	0.588688365	1.805005553	0.284320285	1	2.815652115	0.561363805
daidzein sulfate (1)	0.288338911	0.364822225	NA	NA	1.07295489	0.597680021	1.573586185	NA	0.255261356	NA	NA	NA	0.215372646	0.14383049	0.463668151	0.253145666	0.698941928	2.565621637	1.847629404	1.071972118	2.73702434	0.989123536	1.314912426	0.358070218	0.293521213	NA	4.401152937	1.010876464	1.653641147	11.12530114	1.086022117
daidzein sulfate (2)	0.377989247	0.446632401	0.031002474	0.065447467	1.55090009	0.630300746	2.459133248	0.181342189	0.341752453	0.129075558	0.184527703	2.433569893	0.267150281	0.332996908	0.532466729	1	1.951818934	5.120296722	4.091011625	2.875753979	6.462009821	1.833717992	2.599152903	0.980530591	0.898860802	0.499275168	8.326762949	2.026782251	3.195256291	10.07521175	1.516075749
3-hydroxyhexanoate	0.651980633	1.949352522	1.45710459	1.594521745	0.465186126	1.05694081	0.160126631	0.423866436	1.94865061	1.523981989	0.751112554	0.420808106	1.056651928	2.48596415	0.9826241	0.757100292	0.919700327	0.710755009	1.138775617	1.141535516	0.928545849	0.738184483	1	0.865452566	0.857156159	1.102457647	1.067469488	0.428123269	1.225239701	1.351765284	1.603522452
3beta-hydroxy-5-cholestenoate	0.500045684	NA	0.847918507	0.986357472	0.590439302	0.796479995	0.421275536	0.678579171	0.975364622	1.013642528	0.466110455	0.751619994	1.045710979	1.278742917	1.909724623	1.039085888	0.815269599	0.861745563	1.88948746	1.99376188	1.794751165	1.170588035	1.386715062	0.916541409	1.278373861	1.183533657	2.069249939	0.434156662	0.933403323	1.926213898	1.014154907
1,2,3-benzenetriol sulfate (2)	NA	1.588324045	NA	NA	NA	NA	0.972013049	NA	2.224017942	0.628775316	NA	NA	NA	0.966915862	NA	2.149938834	3.73510942	1.043074623	NA	0.474826696	0.524289792	0.863137148	0.416188664	NA	1	NA	0.623311132	2.815780889	NA	1.462892483	4.992619274
3-methoxycatechol sulfate (2)	NA	1.149079495	NA	0.828828394	NA	NA	0.850920505	NA	1.165908131	1.173489467	NA	NA	NA	0.763385043	NA	NA	1.67849339	0.689829178	NA	NA	NA	0.74458864	NA	NA	0.824832498	NA	NA	NA	NA	1.617504678	1.356371099
N-acetylkynurenine (2)	0.107392127	0.210548844	1.27405143	0.166897507	0.207195445	0.097649721	0.120730319	0.087552308	0.158812635	0.25911299	0.188129755	0.902177584	0.289283688	0.212886843	0.131698453	1.660992505	2.483138293	3.010629017	2.290795428	3.147280839	6.79017232	1.748640012	3.325987653	2.483708646	2.110961988	2.423967292	2.510001169	0.786934329	3.330867707	5.830047093	1
C-glycosyltryptophan	1.556206089	2.146574397	2.159620803	2.341595387	1.164880911	1.391544629	0.915397708	1.021072258	1.758108774	2.341947178	1.913668908	0.825407993	1.847275968	1.15387824	1.398593843	0.845413153	0.635990525	0.762856272	1.047285684	0.912444342	0.99168434	0.787071192	0.734759928	1	0.820603539	0.897893612	0.676687674	0.310386534	0.831386759	0.997098565	2.827017854
taurodeoxycholic acid 3-sulfate	0.855010281	1.144989719	1.282237483	1.506968005	0.269018615	NA	0.130205845	NA	4.553926749	1.530204868	0.56962446	NA	NA	0.171108589	0.114017009	0.579472638	1.159600111	5.771676438	2.488831767	6.119333877	0.534682423	NA	0.099648515	1.786966099	0.39490084	0.478785672	NA	NA	NA	NA	2.199546258
phenol glucuronide	2.248345308	2.597133602	4.649243384	4.320612016	0.210175854	0.404016879	0.10179405	0.284992127	2.239715701	0.106253414	0.362205902	0.111466593	2.222964699	1.253691543	1.413853991	0.830667219	0.151904996	2.166644657	3.748128218	4.448403933	1	0.137729071	0.641184015	2.526421544	1.943193255	0.620512874	0.58136301	0.220069989	0.566187666	4.157139184	1.718817466
linoleoyl ethanolamide	1.136330806	1.051394047	1	1.81214507	0.88973591	0.653163777	0.663590463	0.960439523	1.242651514	1.292149178	1.090964794	1.093196639	2.231245828	1.858113543	1.737946497	0.879915108	1.018508566	1.020969757	0.46301881	1.302031595	0.893737484	0.434241019	0.387413353	NA	0.733503346	0.870402382	0.825337601	NA	0.66138258	0.854399507	2.514974241
indoleacetylglycine	1.908251674	1.630296277	1	0.95027636	1.476790555	2.741358387	1.11718302	2.045346542	4.319860035	2.020026921	3.555514572	1.143133983	1.815399587	1.513301105	1.707735839	0.258941112	0.79137966	0.599449768	0.681825307	1.838421184	0.340052411	0.438993062	0.517248082	0.485016353	0.318866993	0.200789209	0.428866396	0.123985032	0.481135309	0.571451453	1.951904787
2-methylcitrate/homocitrate	NA	NA	0.422238068	0.39167363	1.938189075	1.591264699	0.870901219	0.4136964	1.112974647	1.095223457	NA	2.087104241	0.610044191	1.029888739	0.464000651	0.931407063	0.748418607	1.09506359	0.823491752	1.012181625	NA	0.630359226	1.249146786	1.233495528	1.019652036	NA	0.987818375	NA	0.64920259	1.266936075	NA
oleate/vaccenate (18:1)	0.841012033	1	1.55635373	2.154804023	0.385581092	0.962345282	0.258014419	0.721504323	1.24458539	1.879457083	0.927410445	0.340993012	1.574025253	2.639718913	1.697245976	1.234341243	0.825875444	0.678727165	0.659310573	1.527808639	1.602731946	1.004340296	1.011363292	0.375294118	1.104294167	1.617146877	0.843853945	0.382601602	0.745416252	0.939430908	1.39095741
indoxyl glucuronide	1.531866414	0.477271771	0.622935642	0.648732979	NA	0.438428473	0.434520696	NA	1.707686296	NA	NA	0.423242252	0.518435687	NA	NA	1.755234917	2.100279556	2.089680464	2.998515045	3.228436589	0.972182643	0.565214777	1.027817357	1.534674001	0.902197373	0.449490486	1.590134367	NA	0.556731896	2.141136862	1.321471729
3-hydroxystearate	0.984079284	0.926888102	1.137425944	1.566623847	0.710990522	0.916768259	0.780876689	0.641231307	0.847509914	1.060609346	1	1.202648061	1.287677404	1.004434431	1.014889488	0.658796653	0.699803674	0.69216422	0.556882583	1.519572023	1.322486759	1.310457106	0.815683009	2.68593403	1.012294723	0.935663403	0.976686253	0.703094019	1.315749304	1.431937074	1.417163588
1-palmitoleoylglycerol (16:1)*	NA	NA	NA	NA	NA	NA	1.58368464	NA	1	1.066142161	NA	NA	NA	NA	NA	NA	0.57505416	NA	NA	NA	NA	0.876483376	NA	NA	NA	NA	NA	NA	NA	NA	NA
7-hydroxyindole sulfate	0.900660901	NA	0.525212604	NA	0.603519209	0.663180243	0.297819386	0.399401471	1.115093978	NA	NA	0.295612383	0.3491142	0.822816087	0.524696837	1.825161027	2.992851231	2.513535882	2.837683367	3.227135335	1.342978974	1.099339099	1.218679157	2.449364887	1.56473474	0.626398868	1.919168536	0.352874501	0.869193125	3.479771143	NA
4-ethylphenol glucuronide	1.056180145	1.445370373	0.001857841	0.002439814	1.073485524	0.56196463	1.294037062	0.690825456	1.336762773	NA	NA	0.698921984	0.549628038	0.822684492	0.839960563	0.84016343	1.358596587	1.138891421	1.20954362	1.615252257	0.898078324	0.840472698	1.034304512	0.845694712	1.192760023	1.170285042	0.840734758	0.358071073	1.382482907	1.586820179	1
1-linoleoyl-GPA (18:2)*	0.924381382	0.496067513	0.800643157	0.678942914	1.01179874	0.292163878	0.77615051	0.665184122	1.107832564	0.743429672	0.756389506	0.885120878	0.820695835	0.812307557	0.407934041	0.991324274	1.75865617	1.592212189	1	1.505541804	1.395402186	1.458502215	1.935977286	1.289964237	1.966839981	1.72644812	1.693308934	0.243732353	1.644075895	1.824141871	1.092044929
1-linoleoyl-GPG (18:2)*	1.384126292	1.589682399	1.076964058	2.046165019	1.089284447	1.193822649	1.593007911	0.702653057	3.005273349	1.85482812	1.069234629	1.151782916	2.372596647	0.928971039	1.746724474	0.57642937	0.76683621	1	0.689077538	1.273534317	0.732554285	0.992872982	0.886528839	0.595887098	0.90065001	0.406477395	0.910938715	0.13503152	0.738088205	0.977023267	1.823879446
14-HDoHE/17-HDoHE	2.359911079	0.705478427	2.1435932	1.188007822	0.446273126	2.221387842	0.282676684	1.189933524	1.490171258	0.76368591	1	0.789011109	1.523628244	1.72849544	1.469367886	0.785868022	NA	3.109613082	0.266140019	0.471373289	2.177681148	0.661059117	0.875422383	0.779539261	1.319152519	1.195024193	NA	0.221123737	0.289058187	0.793362205	4.956701184
catechol glucuronide	1.60338586	1.030373221	1.981548577	1.218609206	1	0.938744677	1.427124368	0.722272617	1.341031024	1.974286495	1.744933593	0.739755963	0.60301248	1.129586038	0.791117481	0.762604383	0.724716145	1.698654102	0.999661248	1.514185788	0.982317919	0.750848949	0.698523118	0.47392102	1.202790259	1.052842239	0.542439177	0.40226527	0.710255215	1.898554434	1.338820858
hexadecatrienoate (16:3n3)	0.646897331	0.631985381	0.935166675	1.227799349	1.199418948	0.87510428	0.631882024	0.553306119	1	0.989276723	0.753227668	1.375298365	1.181946	2.53625845	1.479631117	1.876553996	0.305900823	0.787831631	0.356125275	1.143356581	2.645781582	1.316380084	1.562323424	0.354905974	2.5681423	1.472231774	0.85286759	0.424826129	0.876366516	2.559740473	1.556689308
hexadecadienoate (16:2n6)	0.919708782	1.207797138	1.120170122	1.932348067	0.465638879	0.827872666	0.253411917	0.890689533	1.14637062	1.267622898	0.880152149	0.468404906	1.539039896	3.1194846	1.594162104	1.297837802	0.394217066	0.571732567	0.483592943	1.26887065	1.86327491	0.918647638	1	0.281692084	1.055125484	1.780449088	0.791752945	0.317144613	0.739294241	1.022992744	1.904194676
4-acetamidobenzoate	0.707189789	0.930851551	0.841908888	1	0.865698605	0.836496366	0.318757182	0.668494928	1.529341474	0.759385112	0.687735729	0.553085367	0.690437584	0.977710138	0.817990511	1.100622502	1.845425	1.771012076	1.511207498	2.248004893	1.174265229	0.862339352	1.180340437	1.222101983	1.591376624	1.360788385	1.125774602	0.427506398	1.386171368	2.158674487	1.267495964
trans-3,4-methyleneheptanoylglycine	0.67880725	NA	1.053440626	NA	NA	1.4417613	NA	NA	1.303850493	1.085635858	1	NA	NA	NA	1.210483568	0.878145446	0.692479507	1.372580281	0.691516884	NA	NA	0.298518463	NA	0.683334587	0.666586448	1.014747687	0.73002933	NA	NA	NA	1.461517636
2,3-dihydroxy-2-methylbutyrate	1.04729611	0.996071354	NA	NA	0.896655898	NA	0.613293331	NA	NA	0.780330465	0.760542692	NA	0.45931696	1.050634873	0.712253027	0.969296138	1.90406915	1.200798491	1.003928646	1.247046353	0.758829037	1.281598127	1.163342878	1.182771252	1.474069242	1.140354372	NA	0.314244826	0.875776907	1.350803243	0.885100443
2'-O-methylcytidine	0.879279311	2.738857534	1.623345178	1.34149712	1.029522598	1.070274758	0.991438475	1.018473035	1.37704385	1.593334843	1.247642605	0.805413299	1.960978145	1.493714581	1.279002926	0.828955314	0.592260661	1.038928953	1.100334448	0.668948579	1	0.918588582	0.715896158	0.494492637	0.64555753	0.959462677	0.731762124	0.24557553	0.793501486	0.894143673	1.951176956
2'-O-methyluridine	0.912022882	3.258927325	1.690425724	1.365865414	1	1.192131262	0.811776681	1.043982976	1.646217576	1.318880765	1.178045916	0.729257658	2.167410727	1.472628576	1.253878634	0.80803436	0.474403899	1.189153781	0.823898751	0.633903831	1.000774145	1.133175279	0.74244976	0.506523475	0.486003048	0.736509685	0.734667369	0.236322662	0.682728936	0.618242281	2.107332605
naringenin 7-glucuronide	0.804320405	NA	NA	NA	NA	1.604023704	0.702561621	NA	NA	NA	NA	NA	1.87571101	17.36408495	5.935614384	0.454483432	NA	1.12896956	1.09591997	1	0.92281818	NA	0.419585412	NA	NA	13.4886754	0.774864541	NA	0.627513824	0.532514101	2.716952393
1-palmityl-GPE (O-16:0)*	1.073472697	0.606211382	1.2776147	0.923355119	0.942665002	3.845624733	1.080740392	0.850637086	1.304596639	0.899670781	1.057589076	1.577989329	1.280218182	1.308580789	1.838712747	0.748673121	1.045957737	1.659613046	0.886988534	1.349596449	0.816360422	0.955262916	1.569913992	1	1.093305871	0.639348481	0.867939216	0.30650276	0.742221718	0.941070261	0.594709784
2-hydroxybehenate	0.927775447	1.025872449	1.170666066	1.615740409	0.998959644	0.93226262	0.876726393	0.738123744	1.136307897	1.14303951	0.906103647	0.610350173	1.378004666	1.107136157	1.213336847	0.709357913	1.161167279	0.866098564	0.939597979	1.103551194	0.863906143	1.05338559	1.019802571	0.79424581	0.911236352	0.842080848	1.599940649	0.472262586	1.146450511	1	1.340237201
docosatrienoate (22:3n6)*	1.894163098	1.204051529	1.106085818	1.378242042	NA	NA	NA	NA	0.96901784	1.876320276	NA	0.373396028	1.274065714	NA	0.838305055	0.677624867	1	0.499563545	NA	0.982552034	NA	1.190417087	NA	0.475362803	1.144896206	NA	NA	NA	NA	NA	0.979616874
nisinate (24:6n3)	1.86411777	1.206415039	1.524940809	1.342257523	0.627441927	0.359122196	0.350424432	0.4776311	1.162265386	1.678802595	0.98185716	0.519805584	1.191383736	0.470086713	1.038442216	1.196043968	0.906352948	0.776666934	1	1.612421545	1.166393332	1.524510755	0.773365615	0.547111154	1.688312842	0.913793134	0.986954429	0.168955216	0.417879722	1.15357192	1.446616717
heneicosapentaenoate (21:5n3)	0.922176114	0.730638408	0.878029049	1.097389007	0.532740413	0.402234658	0.211619968	0.951722893	0.898533729	1.150491521	0.999281989	0.562004398	1.097273999	2.267075417	1.228341205	1.603723104	0.952511602	0.872770197	0.857065126	1.846855421	2.156205481	1.525440959	1.746363369	0.48398811	1.920615434	2.28465232	1.882808964	0.519842991	1.333381975	1.605346605	1
ethyl alpha-glucopyranoside	1.139973193	1.283059435	NA	1.781434125	0.987076132	0.626901927	4.992582926	NA	1.926914112	0.925102098	0.9841321	1	0.676596715	0.704000975	0.36619984	0.422584538	1.025796638	0.819620067	1.848643741	2.248049431	0.993742458	1.087232178	1.036570458	0.810284852	1.316756612	0.859055944	1.310801728	0.227885367	0.478395365	1.249472315	2.218357552
isohyodeoxycholate	NA	0.614545817	1.430457962	2.013068398	0.990368668	1.305114331	0.975108379	0.210168563	1.025116657	1.214015589	1.547210116	0.097036699	0.23614695	0.402339014	2.121502383	1.621934268	0.775091587	0.117461935	0.661912812	1.062580713	0.424908549	2.780331999	0.813123332	1.63274143	0.534748499	1.009631332	0.735911547	0.791379154	2.396507797	4.209706253	2.077024822
2-butenoylglycine	NA	NA	0.941424961	1.058575039	NA	2.260718462	NA	NA	0.664094703	0.902538377	NA	NA	0.665872806	2.518015421	1.1260837	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-hydroxyarachidate*	1.08080846	1.227184898	0.922819178	1.528535136	0.981272948	0.832146338	0.524600772	0.536288679	1.213272264	1.176097707	0.959901848	0.747899192	1.213670878	0.835451721	1.133680351	0.751604483	0.832555304	0.900636616	1.105179512	1.110027579	0.92087141	1.0234457	1	0.664191728	0.988019605	1.221957631	1.789452023	0.431234704	1.014822455	1.193812696	1.267494005
18-methylnonadecanoate (i20:0)	0.425086287	1.646252929	3.527156906	1.550603394	0.946976461	1.104293004	0.902886267	0.282136015	0.899914712	1.623270243	0.248530327	0.859421561	1.498763838	1.468777095	1.238177232	0.595764198	0.482316898	1	0.676766603	1.066888648	1.391105047	0.845340656	1.10320629	0.849791869	0.806651825	0.660882023	1.321206839	0.420689184	1.006403691	1.584154328	1.501647786
3-hydroxyoleate*	2.108014551	2.283592481	2.701486428	4.639802539	1.177619053	1	0.533690294	1.595592629	2.279581545	2.390292318	1.433005435	0.586431703	3.10999102	2.931437809	1.992576654	0.840344112	0.511020447	0.642879554	0.486656756	0.914181561	1.256483364	0.860119972	0.865018952	0.455514835	NA	0.786003464	0.691579601	0.511370103	0.657383008	NA	3.997241026
nonadecanedioate (C19-DC)	1.32015763	2.120134046	1.934351476	1.471960861	1.828493546	1.479384946	0.82124552	0.530036117	2.245396831	1.218453809	1.57320671	0.605151775	1.291274671	2.426465854	0.85679074	0.421678811	0.467819367	1.308541043	0.825207116	0.765193569	1.200195804	0.339255343	0.799227755	0.752725757	0.771875026	1.400876454	0.605367872	0.256954184	0.823227689	1	2.390055697
dodecenedioate (C12:1-DC)*	0.778559726	3.378993672	1.087718309	1.852701628	0.843334085	0.875485296	0.751175395	0.523890795	1.351262066	1.25199461	0.79567419	0.668731523	1.776565116	1.85410854	0.824189393	0.959900032	0.611739703	0.648099778	1.72284125	1.672305199	2.295733553	0.809802676	1.373006874	0.734832655	0.830191031	1.850238047	1	0.597243164	1.14084854	1.121555439	2.663724221
hexadecenedioate (C16:1-DC)*	1.257311581	2.384081252	1.118195149	3.300455364	1.152829075	1.249077487	0.772211758	0.327398795	3.61877567	1.171783303	1.173041133	0.566124944	1.314458789	1.741236595	0.475358419	0.356295513	0.353456947	0.736885713	1.140988784	1.550996773	1	0.419484477	0.789442153	0.361721913	0.430328517	1.151081463	0.576346118	0.270028807	0.500808307	0.490110284	5.555257542
octadecenedioate (C18:1-DC)	1.296018518	0.732186337	0.548217856	1.728756335	2.010679188	0.84616995	1	0.304524138	2.105313937	0.618184608	1.254793131	0.892965354	1.425556998	0.747096869	0.426941034	0.639946608	0.694376956	1.597646908	2.517403699	2.816501103	1.866378721	0.763787667	1.440365936	0.984413369	0.769451165	1.514968179	1.370933089	0.429784075	0.87629493	1.059236147	2.004512455
octadecadienedioate (C18:2-DC)*	1	1.361862252	0.900523825	1.832434068	0.890272206	0.68408159	0.867485398	0.576813367	1.698807459	0.786288448	0.882055266	0.856303995	0.995574195	1.763091415	0.464774003	1.071320888	0.903978069	1.515480096	1.911188781	1.996406644	1.618384737	0.89568024	1.457804182	1.120284304	0.708421297	2.446538334	1.125175446	0.406117638	1.138649307	0.965871343	3.697434562
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	NA	NA	NA	NA	NA	NA	NA	NA	0.873024607	0.604908019	0.687958066	NA	NA	NA	0.588262812	NA	0.966829881	1.458618662	1.400692362	1.645676746	1.118603781	1.087095509	1.09641834	0.849841167	0.965711587	1.033170119	0.751854542	NA	0.835180821	1.254933192	1.245795259
N-acetyl-2-aminooctanoate*	0.857512664	1.114385688	3.699558269	0.742621178	1.063785085	2.507974757	0.321768272	0.872235292	1.505069658	1.485027067	0.915474582	0.626329018	1.078414335	1.934715676	1.856013426	0.523791985	0.971465182	1.049721292	1.832847853	1.023367892	1.096830589	0.616487994	0.602068846	1	0.764196727	1.240573342	0.526855308	0.121731439	0.733285953	0.565705822	1.870938373
daidzein 7-O-glucuronide	2.531132366	0.849876127	0.076455186	1.07648799	0.872808545	0.233955546	2.637929633	0.019971088	1.28734076	0.571040991	0.6452215	1.015585754	0.263548348	0.067898492	0.144812192	1.76783676	2.098670756	2.796712342	4.322858459	7.351838045	0.919459937	0.880397513	1.095862637	1.418701339	1.649342535	0.611763013	1	0.247762414	0.732103969	1.55284618	4.402235834
genistein sulfate*	0.389827694	0.346885965	NA	NA	0.365391604	0.280798872	0.861998747	NA	NA	NA	NA	0.959990602	0.155767544	NA	0.246676065	0.707092732	1.609241855	6.723348997	4.064276316	3.130667293	17.06375313	1.891434837	4.378098371	0.693427318	0.431422306	0.27070802	17.0435119	4.388800125	4.611848371	17.13336779	1.040009398
glyco-alpha-muricholate**	NA	NA	0.079593501	NA	NA	0.421178635	NA	1.006713839	NA	NA	NA	0.843225011	NA	NA	1	1.258985596	0.307199154	1.58301157	4.67447586	2.138663056	6.161649487	NA	1.545911712	0.731307146	0.159550987	NA	NA	0.254573117	NA	NA	NA
glyco-beta-muricholate**	0.471863691	0.22797356	0.244823647	0.401498561	0.506547587	0.72438863	0.653805651	NA	3.992132769	1.102142533	0.616480339	NA	0.765468428	4.866362161	1.056148375	NA	1.219473632	1.788309779	NA	NA	15.90293053	0.992411462	3.26906825	NA	NA	0.544486449	2.060889563	0.749641209	1.007588538	1.372700409	4.115542356
genistein glucuronide*	3.600678714	0.867494893	0.050673868	0.862141711	0.61652222	0.128054908	1.873110573	NA	0.670175167	0.331887986	0.678861851	1.047861382	0.224154329	0.031740775	0.133469483	1.627771834	2.081666638	4.009760572	5.822363033	9.014966741	1.473183316	0.952138618	1.061941402	0.903552792	1.426222262	0.553941662	1.606312646	0.38600321	1.087801343	2.060008004	5.064684198
3-formylindole	0.712284154	1.183655768	1.442999961	0.812596531	0.410090972	NA	NA	1.199452574	0.857106619	0.851051382	1.016101613	0.983898387	0.622228859	NA	0.728862413	2.574122451	1.64682008	3.390793993	1.251912207	1.03751588	1.512794758	0.874163569	1.026919214	1.563004134	0.804446508	0.650017491	0.871905129	0.827141375	0.738730814	1.268735949	1.395478619
resveratrol disulfate (1)*	NA	NA	NA	NA	0.388130707	0.69549198	NA	0.436506299	NA	NA	NA	0.619420978	NA	1	0.338275433	NA	NA	0.560917521	0.299915699	NA	3.691094199	1.588760309	1.347306801	NA	NA	NA	3.324309825	1.730798026	1.515406972	2.278781591	NA
glycine conjugate of C10H14O2 (1)*	NA	NA	1.217181814	NA	NA	1.22036607	NA	NA	NA	1	1.002974765	NA	0.899103381	NA	1.336351992	NA	NA	0.749994015	0.881356541	NA	0.755285147	NA	NA	NA	NA	NA	1.304060525	NA	NA	NA	0.644751963
dihydroferulic acid sulfate	0.862956679	0.239457272	NA	NA	0.544264653	1.183580306	2.166611053	NA	3.507407599	NA	0.312021506	0.386791492	0.715733687	0.325594402	1.078561123	0.54040772	3.390413438	1.372201883	3.552495492	9.144349875	0.660848369	1.021231931	1.131278287	0.749628328	0.628026839	0.714076239	2.500373631	0.640094246	1	1.723790635	1.92043313
tetradecadienoate (14:2)*	1.399424909	2.756816104	1.990667747	2.977130011	0.49978511	1.165892546	0.169369637	1	1.622700521	2.048425848	1.411631055	0.482854879	1.819324927	3.341843625	1.772683413	1.256543438	0.31047357	0.589956714	0.688184	0.815792541	1.482757148	0.561769546	0.900063792	0.252996356	0.750732871	1.398476436	0.766963826	0.227972508	0.571479865	0.670373175	3.449586501
3-indoleglyoxylic acid	0.566594027	1.107068457	0.677408392	0.639876352	0.995992973	0.378914627	0.794501138	0.4935997	0.750460319	1.004007027	0.63759924	1.025779758	0.538108998	0.451044957	0.617926983	1.165850989	0.92174681	1.125389039	1.006468459	1.10321311	1.126809834	1.358483973	1.115282191	1.299805121	1.416606027	0.805602542	0.877053193	NA	1.0563307	1.39050179	1.323927923
ethyl beta-glucopyranoside	0.708691862	0.348356305	NA	0.883914316	1.473327177	0.363546135	1.097184703	NA	1.218582513	0.765791813	0.595260083	1.490061881	0.481823988	0.59551037	0.371870334	1	0.908610735	1.085110515	1.013265209	1.661698327	1.544343946	1.208411368	1.329097154	1.108702219	1.212584256	0.88036283	0.740310011	0.384980193	0.693014404	1.032381955	1.717620202
2-hydroxysebacate	1.271298751	1.557193266	0.42640591	2.187373112	1.312139716	1.096533894	0.93393088	NA	2.52131719	1.320442997	0.878482506	0.997119666	1.376221328	1.693873273	0.769154028	0.59153601	0.831123913	0.899650245	1.115698597	1.625622552	1.251008311	0.652593659	1	0.8578427	0.697040864	1.072144219	0.870676102	NA	0.588942933	0.836527451	3.016905465
enterolactone sulfate	1.724454231	0.914698195	0.84574067	0.382581329	1.736143443	0.527089879	1	0.618637519	0.781214522	0.672685217	0.355368487	2.329848827	0.800336076	1.59428213	0.911703968	0.676006223	3.397074766	3.31732212	2.161547485	2.663112986	2.76523273	0.904074885	0.511214542	1.525959969	1.167996124	1.607171998	1.44624977	0.74183544	2.05629876	3.255457358	0.610624388
6-bromotryptophan	0.86728327	0.797056138	0.962481949	0.979760946	1.062413121	0.807843702	0.551308408	0.968626992	0.942301377	1.262945752	1.016113868	0.83714287	1.142231199	0.739708403	1.321391137	1.622673678	1.1601265	1.427948698	1.221423976	1	1.404493169	1.131002776	1.072022061	1.624680039	1.541618495	0.98970278	0.763366368	0.22405114	1.056241087	0.860679374	0.494163109
dodecadienoate (12:2)*	1	1.401100398	1.082732169	1.87223077	0.468584428	0.81038635	0.242565156	1.005650619	1.198528582	1.438147323	0.980394855	0.515746319	1.489948338	2.926036887	2.034557405	1.231398783	0.447348503	0.606694319	0.724232983	0.724464182	2.163027114	0.746960693	1.046937573	0.334133815	1.057666319	1.423623057	0.691909128	0.446261316	0.572732802	0.714518486	1.830938311
gamma-CEHC sulfate	0.780099455	0.419476893	1.130678402	0.759789408	0.826669959	0.324700891	0.375795177	0.370364772	1.029875208	0.967425699	0.988075993	0.635604308	0.354891655	0.409790387	0.440204269	1.151142011	1.980473425	2.574909631	2.163564044	2.53947906	1.129609182	1.247873079	1.027441989	1.928207545	1.748128264	1.54682569	1	0.259505919	1.123105644	1.422527976	0.717362091
delta-CEHC sulfate	0.827048669	0.357854609	0.904405358	0.621758954	1.070423238	0.552322988	0.644454931	0.542026693	1.118008771	0.891055447	0.855428304	0.889000375	0.436705894	0.53283041	0.525495931	1	1.228343236	1.568375415	1.392866519	1.38044912	1.686437334	1.489516076	1.29708022	1.415581822	1.194842028	1.123241473	1.347761245	0.295835259	1.321972997	2.048904579	0.718015535
2-naphthol sulfate	0.343684381	NA	0.551556071	0.563531762	0.646286085	1.389367841	NA	0.547612544	0.805111221	0.528236338	0.318742851	0.592007102	0.726488212	1.807390273	1.771155914	0.738873619	0.716612322	1.427164245	1.370597675	0.853696843	1.1731567	1.849198491	1.18287041	1.533016372	1.146303157	1.522824658	1.323906994	0.623009031	2.169546068	2.126662342	NA
4-ethylcatechol sulfate	1.231703281	3.152697503	0.163532368	0.099810635	2.927047408	0.668966223	1.623888253	0.646451636	1.650798844	0.159599924	0.125854475	1.375884034	0.569316051	0.935113422	0.979035932	1.16671442	1.483512324	2.822583026	1	1.30420983	0.758930733	0.480040313	0.48787705	1.233950392	2.438267948	1.309768176	0.748693304	0.148082543	0.683297498	1.371990689	1.002303101
4-allylcatechol sulfate	0.69805866	0.629014976	0.549337134	0.35852628	1.056392878	0.481089496	1.326199249	NA	1.05383795	0.716878187	0.413610104	1.15056633	0.273776491	0.84009593	0.594590428	1.736013606	1.86657013	1.956480316	1.196006631	1.42053191	1.259960678	0.61301067	0.94616205	1.315572673	1.935222109	1.287994117	1.291686252	0.371179613	0.872059054	1.364950241	0.893600299
heptadecatrienoate (17:3)*	0.695890089	0.734378901	1	1.271297553	0.620790145	0.718015231	0.371724462	0.927416291	0.901989834	0.850257774	0.75896601	0.498243519	1.31566361	2.75968235	1.165217706	1.883008629	0.700696442	0.921801342	0.605222409	1.952679944	2.656361137	1.320990937	1.926204302	0.435393716	1.608080534	2.502926865	1.427302328	0.462437365	1.708771549	1.419793419	1.629728116
2,6-dihydroxybenzoic acid	0.803759063	0.388794697	0.498341595	0.547387381	1.008836381	0.640425029	0.839801411	0.746124907	0.986748032	0.737855009	0.751319062	1.089783492	0.590217293	0.921351799	0.666337491	1.213955699	1.852887808	2.429116738	1.02889674	2.235348093	1.573088105	1.609342711	1.647745928	1	1.744421637	1.295564575	1.642384813	0.504412897	2.03663365	2.249656665	0.688259574
tauroursodeoxycholic acid sulfate (2)	3.915664718	6.852244733	3.463120932	6.143398169	2.185884473	2.018102487	2.98465517	0.558149796	9.61777647	7.14790847	7.077453396	0.435017343	10.8511907	1.129266708	0.809831967	0.467674131	0.667230454	0.922718192	0.339148926	NA	0.881365592	0.535794389	0.537841183	1	NA	0.498504737	0.677372504	NA	0.578476793	NA	4.194230981
12-ketolithocholate	0.457848291	0.35217023	NA	0.889981967	NA	NA	0.1340952	0.553630112	0.748185716	1.348187993	0.817443141	0.430582408	1.334974576	0.421743111	0.271494566	1.748255637	NA	6.197859771	NA	NA	2.919482065	0.966111148	1.409676071	4.278080136	1.033888852	1.94302263	4.956709232	0.561802722	2.627157587	2.196649978	NA
3-dehydrodeoxycholate	0.78975627	0.604450226	0.360951376	1.168009503	0.204915789	0.81209509	0.3375948	1.065740943	0.952552097	0.979776413	0.861747246	0.482995764	1.421677943	0.519480865	0.852101148	1.551793961	NA	1.989047827	9.325298019	1.883439006	2.162662961	0.96869403	1.098185577	2.879733364	1.055706876	0.975478186	9.783931409	1	1.996319602	5.288262852	NA
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	1.136846978	1.672685329	1.168764023	1.421392441	0.764867807	1.151435068	1.000017781	0.767214862	1.506329606	1.441777044	1.11683577	0.794938291	1.240120013	0.980451749	1.058065234	0.810428588	0.803754892	1	1.078907526	1.028187045	0.80059651	0.741771315	0.740324491	0.925849803	0.802893515	0.884260707	0.811226744	0.245500326	0.799276786	1.100067237	2.384931436
3-hydroxy-2-methylpyridine sulfate	0.388214615	0.661581052	0.225346047	1	4.263496946	0.46785165	3.150362526	0.198145626	2.417471547	0.691268621	0.288548578	4.140431516	0.382207672	1.141609175	0.431392539	1.139811926	1.312598321	1.265452388	0.981904469	1.351417146	1.065491937	0.807606451	0.57822648	2.075765698	1.465324955	1.094942216	0.67684229	0.276569847	0.946209957	1.986891945	1.554954519
glycitein glucuronide (2)*	2.405508505	0.596539518	NA	0.521816132	0.812412894	0.257104283	1.762752159	NA	1.020957881	0.200915612	0.38997494	1.19167879	0.371300636	NA	0.285750429	1.302682059	1.282764547	3.557587826	3.584022369	5.132078928	1.537761919	0.526946003	0.63573767	0.67442109	0.979042119	0.354161805	1.607857079	0.370210102	1.118107008	2.450852907	4.101576694
glycitein sulfate (2)	0.412891837	0.34675065	NA	NA	0.56546773	NA	0.602493654	NA	0.312983603	NA	NA	0.742931982	NA	NA	NA	0.559528164	1.079962943	5.116765477	2.337841301	1.804392914	10.97150016	0.920037057	1.413818252	0.454223509	0.329251707	0.42850291	9.109341019	2.011458632	1.974349484	11.29964805	1.453901564
tetradecadienedioate (C14:2-DC)*	NA	5.669074979	1.868297122	4.635957218	NA	1.480216195	NA	0.471655611	3.025629846	1.792518313	1.128671726	NA	1.156529953	4.631801494	NA	NA	0.499562282	0.880048028	0.748860723	0.807058156	1	0.482223122	0.791867792	0.568908543	NA	1.295118668	0.729023284	0.322606653	0.833016723	NA	5.912933955
eicosenedioate (C20:1-DC)*	1.300394866	NA	0.278915772	2.099322004	1.212292651	0.442776634	0.842060193	1.159775913	0.570758859	0.308676628	2.142696787	0.97128449	0.630959468	0.598583318	0.487084899	0.723374217	1.005975058	1.17898559	3.506270147	1.861631177	2.921007595	1.229036186	1.353456778	0.994024942	0.78844282	1.523620574	1.5032254	0.380801638	0.667072119	1.092030298	0.490525669
hexanoyltaurine	NA	0.338576015	NA	0.269528963	NA	0.89821648	NA	2.621632577	0.143196309	0.189801381	NA	1.634011697	2.159619233	8.582436319	0.592827316	NA	NA	NA	NA	NA	NA	NA	2.258433436	NA	NA	NA	1.877357277	1.10178352	11.61341307	0.513431088	0.146947363
3,5-dichloro-2,6-dihydroxybenzoic acid	0.488835901	NA	1.097217723	1.115373152	0.669262768	0.468503376	NA	NA	0.671465782	0.715539026	1.201653557	NA	NA	0.536952324	0.76850208	0.879767258	1	1.180919305	1.471458007	1.363937953	1.309562378	1.34072855	1.152124613	0.851465004	0.991822929	1.12440551	0.781953426	NA	1.163619164	1.182655798	0.637617116
branched chain 14:0 dicarboxylic acid**	1.005339056	0.287217454	NA	0.171236166	0.546712941	0.215810173	0.294891397	0.57141418	1.574401788	0.208167968	0.15715508	0.994660944	0.234761129	NA	0.520808379	0.640024287	1.336890404	1.466685066	0.841967267	2.6675227	2.574450087	1.1305219	1.575911462	1.06397345	1.291487042	2.322335992	1.502437005	0.521229266	2.486059669	2.079681506	NA
(2 or 3)-decenoate (10:1n7 or n8)	NA	NA	0.792946861	1.092211948	NA	0.595722074	NA	0.375627712	0.938879543	1.164210633	0.941131083	0.81069355	1	2.948391667	2.20787533	0.526025526	NA	NA	1.476618136	0.808505256	1.234033672	NA	1.106214503	NA	0.997128654	1.507001278	NA	0.499108238	1.014850045	NA	1.836763348
chenodeoxycholic acid sulfate (1)	1.187277999	1.534802465	1.070945995	1	0.357912287	NA	NA	NA	1.66770569	0.890431316	0.921188837	NA	1.37098224	NA	NA	0.239731787	0.906458862	1.539702791	1.866284886	1.887314244	0.507502718	NA	NA	0.644371149	NA	0.539485321	1.366799565	NA	0.523696992	0.51090975	1.381072852
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	0.738052435	NA	0.293716124	NA	0.534474136	NA	0.821828438	0.999499885	3.20470919	1.254927934	0.840643571	NA	1.068497718	3.086582954	0.646292617	1.369945348	0.847510014	1.096396019	0.980008921	1.572613528	2.213066966	0.686797417	1.479357871	0.637083294	1.121672096	2.500412257	1.040157874	1.000500115	0.930096554	0.726500232	NA
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	0.367898584	NA	1.351253227	1.612898946	1.113224616	0.584794828	NA	NA	0.93035486	1.214737172	1.058753287	0.574108026	0.598895134	0.688973054	1.386666827	2.833088076	0.969869491	1.105601525	1.411538369	1.581321014	1.167285842	0.900393216	1.30311437	0.889079198	1	0.956022483	0.87314549	NA	0.810098183	1.20821171	0.836947869
branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	1.21490872	NA	1.430528849	NA	0.76971449	0.881566862	NA	NA	NA	0.986637894	1.942277575	NA	1.013362106	NA	1.354033111	1.147394175	0.717751738	0.8532399	2.327007266	1.529975774	0.975318201	0.540134844	0.605135271	0.676631119	1.107367321	1.914958725	1.059729714	0.213860246	0.477440874	NA	NA
decadienedioic acid (C10:2-DC)**	NA	5.240426165	3.963494461	4.475233452	NA	2.795040282	NA	0.915684794	3.389274924	3.249638378	1.668614392	NA	1.569204889	4.973423052	1	NA	NA	0.408626293	0.463434954	NA	0.303062346	NA	0.431156733	0.335812048	NA	0.63878971	0.215513137	NA	0.356435961	0.216799414	4.708436327
cis-3,4-methyleneheptanoate	0.643344582	1.291981129	0.40645385	1.013147344	0.591801122	0.330032277	NA	NA	1.050187439	0.986852656	0.814335284	0.224886555	1.073810454	1.280703589	0.47567879	1.069531375	1.074691226	0.732706151	1.204050813	0.836035282	1.023962479	0.81201592	0.910919176	1.375437863	1.505769968	2.059422691	1.517854882	NA	1.475350336	0.947170248	0.507676471
4-chlorobenzoic acid	1.012316791	0.912981754	1	0.948514109	1.074879935	1.099258078	0.899374663	1.014756571	0.985213956	0.976718939	0.885199382	1.089115801	0.917815464	0.885289441	0.866948524	1.028054186	1.025262358	0.926105801	0.878837945	1.020487596	1.017161964	1.006448222	0.91417872	1.309424589	1.024879198	1.074986368	0.965044022	1.24540249	0.921740398	1.058443355	0.788724945
2-methoxyhydroquinone sulfate (1)	NA	1.937233727	NA	0.378297335	0.834450382	NA	0.844897202	NA	2.765571885	0.792017368	NA	NA	NA	NA	NA	1.073287315	9.204215839	1.85434944	4.600081645	2.544381355	0.926712685	0.364131968	0.768184517	0.792165813	3.263549321	0.755993468	6.235582276	0.643216062	0.357136495	3.031789505	2.285515475
2,4-di-tert-butylphenol	0.657398577	0.47506714	0.789359463	0.780924606	1.100237189	0.644278805	0.738951117	0.759351388	1.599502434	0.728231181	0.668065589	1.034634968	0.708309212	0.667082907	0.790902524	1	1.748516996	1.779209351	1.243172566	2.140145685	0.875822438	1.934081424	1.254170376	1.457892288	1.499806334	0.911986542	1.696558769	1.205181809	1.121793289	1.426587132	0.463669243
cis-3,4-methyleneheptanoylglycine	0.914334851	2.297555191	1.434089737	0.946540066	0.522586193	1.028184542	0.058735144	0.500469773	1.453412866	1.778470116	1.261470506	0.311465527	0.974806072	1.346505671	1.242918564	1.116684619	1.482725224	1.455701083	1.31941998	0.996864562	0.78891192	0.443706044	0.340537116	1.030650169	1	1.578511753	0.789056744	0.104059595	0.505857222	0.309352909	2.16382842
bilirubin degradation product, C17H18N2O4 (1)**	1.56667381	1.193209075	1.228286829	2.161650457	1.00486689	0.221026514	1.324640922	1.338485093	1.208013715	2.163261565	1.355112558	0.525833245	2.135821084	1.375266904	1.063295388	0.686538725	0.210505253	0.427354245	0.766280844	0.200167307	0.99513311	0.698931866	0.693951372	0.253261591	0.683135775	0.848078159	0.414230425	NA	1.197890068	0.812158705	1.550970667
bilirubin degradation product, C17H18N2O4 (2)**	1.646396081	1.255955863	1.299100981	2.249809386	1.008377303	0.305342309	1.383325166	1.422408709	1.055715938	2.368010959	1.473705555	0.603879048	2.181615656	1.364950185	1.120569204	0.684223455	0.263121382	0.445926325	0.811406704	0.264393968	1	0.691157318	0.595878109	0.245077772	0.713560433	0.952715479	0.430699673	0.069561775	1.083276281	0.758125279	1.212387562
bilirubin degradation product, C17H18N2O4 (3)**	1.626450742	1	1.234904062	2.149458302	1.033865937	0.252918758	1.354352762	1.331108723	1.099853109	2.250014296	1.409585798	0.596818792	2.112551495	1.347909454	1.060090684	0.640478057	0.282899173	0.385314237	0.785948382	0.230554516	1.111942726	0.684602537	0.628695208	0.252269484	0.675901062	0.903614257	0.43338321	0.038904667	1.044238847	0.782109917	1.128272881
bilirubin degradation product, C17H20N2O5 (1)**	2.391969993	1.459141632	1.201227706	3.763660961	1.227755813	0.278228284	1.833322886	1.301140061	1.19991247	2.351733342	2.389674599	0.706279512	1.960866597	1.375271966	1.065028966	0.763894603	0.101957012	0.606683998	0.934971034	0.074763309	1.733118762	0.576711659	0.405393608	0.131338976	0.403237259	1.259893619	0.169451191	NA	0.920316523	0.579800298	0.659453003
bilirubin degradation product, C17H20N2O5 (2)**	2.101281244	1.253157102	1.19145788	3.495447	1.242172116	0.27796856	1.805822098	1.356199552	1.125522196	2.357738076	2.274125931	0.688535421	2.013533857	1.398337805	1.104822058	0.697300958	0.118576755	0.630128566	0.895177942	0.090447166	1.761574815	0.594392854	0.41516587	0.148077397	0.437803886	1.165431799	0.172390123	NA	0.892266525	0.589239903	0.690116273
N-lactoyl isoleucine	NA	NA	0.81395002	NA	NA	NA	1.096160408	NA	NA	0.644528752	0.559249421	NA	1.093041419	NA	1.100932411	0.695398101	1.529841447	1.088855806	0.948157547	1.343116613	0.974206414	1.063959499	0.730798881	1.223781155	0.633705809	NA	1.031050877	0.174804937	0.703718775	1.025793586	NA
N-lactoyl leucine	1.101990998	1.625124522	1.210251133	1.45759676	1.494697056	2.170703919	1	0.670639119	2.78725746	0.873783553	0.626381831	2.317441588	1.447557628	0.913528068	1.256268654	0.557616683	1.366950561	0.627993122	0.96383785	1.206997603	0.662317666	0.573762469	0.507626065	1.061376038	0.632045526	0.53865259	1.048851303	0.112999224	0.48297313	0.833307865	2.208030531
N-lactoyl phenylalanine	0.869960213	1.461722488	1.346021763	1.262221108	1.242400662	1.801446125	1.290451201	0.650027439	3.106112054	1.098589889	0.7416418	1.498135	1.448517432	0.886745211	1.61429876	0.572329835	1.265044331	0.987708151	0.978194509	1.244576495	0.74956269	0.647272813	0.493341737	1.220927441	0.726016532	0.448815404	0.997905627	0.163260363	0.714811528	1	2.098589889
N-lactoyl valine	1	1.37172811	1.259074434	1.177565864	1.353090158	1.598709711	1.435258281	0.660048137	2.188106535	0.911855312	0.709338052	1.812356167	1.208321326	0.918247903	1.474147553	0.690194781	1.716493695	0.904707788	1.456004773	1.734011421	0.749913751	0.786278457	0.709443581	0.961084346	0.86262222	0.49153134	1.181364889	0.229193641	0.584786041	0.957049911	1.599093267
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	TYPE	INCHIKEY	SMILES	PLOT_NAME	CAS	CHEMSPIDER	HMDB	KEGG	PUBCHEM	PLATFORM	metab.id
12,13-DiHOME	62	209	38395	143675	Lipid	Fatty Acid, Dihydroxy	2048	NAMED	CQSLTKIXAJTQGA-FLIBITNWSA-N	CCCCCC(C(C/C=CCCCCCCCC(O)=O)O)O	12,13-DiHOME	263399-35-5	8412123	HMDB0004705	C14829	10236635	Neg	M0000000062
5-hydroxyindoleacetate	71	209	437	123157	Amino Acid	Tryptophan Metabolism	295	NAMED	DUUGKQCEGZLZNO-UHFFFAOYSA-N	OC1=CC=C(NC=C2CC(O)=O)C2=C1	5-hydroxyindoleacetate	54-16-0	1760	HMDB0000763	C05635	1826	Neg	M0000000071
kynurenate	98	209	1417	124553	Amino Acid	Tryptophan Metabolism	277	NAMED	HCZHHEIFKROPDY-UHFFFAOYSA-N	OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1	kynurenate	492-27-3	3712	HMDB0000715	C01717	3845	Neg	M0000000098
guanosine-3',5'-cyclic monophosphate (cGMP)	104	209	2827	150340	Nucleotide	Purine Metabolism, Guanine containing	4199	NAMED	ZOOGRGPOEVQQDX-UHFFFAOYSA-N	NC1=NC2=C(C(N1)=O)N=CN2C3OC4COP(O)(OC4C3O)=O	guanosine-3',5'-cyclic monophosphate (cGMP)	7665-99-8	289	HMDB0001314	C00942	135398569	Neg	M0000000104
cholate	136	209	22842	124689	Lipid	Primary Bile Acid Metabolism	3473	NAMED	BHQCQFFYRZLCQQ-OLRQUHAPSA-N	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	NA	HMDB0000619	C00695	221493	Neg	M0000000136
4-hydroxyphenylacetate	144	209	541	123169	Amino Acid	Phenylalanine Metabolism	164	NAMED	XQXPVVBIMDBYFF-UHFFFAOYSA-N	OC(CC1=CC=C(C=C1)O)=O	4-hydroxyphenylacetate	156-38-7	3881560	HMDB0000020	C00642	127	Neg	M0000000144
9,10-DiHOME	179	209	38399	143740	Lipid	Fatty Acid, Dihydroxy	2049	NAMED	XEBKSQSGNGRGDW-YFHOEESVSA-N	CCCCC/C=CCC(C(CCCCCCCC(O)=O)O)O	9,10-DiHOME	263399-34-4	8142232	HMDB0004704	C14828	9966640	Neg	M0000000179
linoleate (18:2n6)	180	209	1105	125969	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1585	NAMED	OYHQOLUKZRVURQ-HZJYTTRNSA-N	OC(CCCCCCC/C=CC/C=CCCCCC)=O	linoleate (18:2n6)	60-33-3	4444105	HMDB0006270,HMDB0000673	C01595	5280450	Neg	M0000000180
laurate (12:0)	181	209	1645	125740	Lipid	Medium Chain Fatty Acid	1520	NAMED	POULHZVOKOAJMA-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCC	laurate (12:0)	143-07-7	3756	HMDB0000638	C02679	3893	Neg	M0000000181
N-formylkynurenine	186	209	64334	237350	Amino Acid	Tryptophan Metabolism	271	NAMED	BYHJHXPTQMMKCA-UHFFFAOYSA-N	NC(C(O)=O)CC(C1=CC=CC=C1NC=O)=O	N-formylkynurenine	1022-31-7	886	HMDB01200	C15605,C02406,C02700	910	Neg	M0000000186
N-formylmethionine	194	209	2829	124831	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	443	NAMED	PYUSHNKNPOHWEZ-UHFFFAOYSA-N	CSCCC(C(O)=O)NC=O	N-formylmethionine	4289-98-9	388809	HMDB0001015	C03145	439750	Neg	M0000000194
S-adenosylhomocysteine (SAH)	197	209	42382	124939	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	452	NAMED	ZJUKTBDSGOFHSH-UHFFFAOYSA-N	OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O	S-adenosylhomocysteine (SAH)	979-92-0	16788012	HMDB0000939	C00021	439155	Neg	M0000000197
adenosine 3',5'-cyclic monophosphate (cAMP)	207	209	2831	123233	Nucleotide	Purine Metabolism, Adenine containing	4162	NAMED	IVOMOUWHDPKRLL-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2C3OC(CO4)C(OP4(O)=O)C3O	adenosine 3',5'-cyclic monophosphate (cAMP)	60-92-4	268	HMDB0000058	C00575	6076	Neg	M0000000207
adenosine 5'-diphosphoribose (ADP-ribose)	215	209	558	125963	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4346	NAMED	SDMADEZQMYCSNO-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(OP(O)(OC4OC(C(C4O)O)CO)=O)=O	adenosine 5'-diphosphoribose (ADP-ribose)	68414-18-6	3674071	HMDB0001178	C00301	192	Neg	M0000000215
arachidonate (20:4n6)	229	209	1110	125971	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1591	NAMED	YZXBAPSDXZZRGB-DOFZRALJSA-N	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O	arachidonate (20:4n6)	506-32-1	392692	HMDB0001043	C00219	444899	Neg	M0000000229
3-(4-hydroxyphenyl)lactate	240	209	32197	123321	Amino Acid	Tyrosine Metabolism	186	NAMED	JVGVDSSUAVXRDY-UHFFFAOYSA-N	OC(C(O)=O)CC1=CC=C(O)C=C1	3-(4-hydroxyphenyl)lactate (HPLA)	6482-98-0	9010	HMDB0000755	C03672	9378	Neg	M0000000240
corticosterone	272	209	5983	126005	Lipid	Corticosteroids	3317	NAMED	OMFXVFTZEKFJBZ-UHFFFAOYSA-N	CC(C(CC1)=CC2=O)(CC2)C3C1C(CCC4C(CO)=O)C4(C)CC3O	corticosterone	50-22-6	5550	HMDB0001547	C02140	5753	Neg	M0000000272
deoxycholate	302	209	1114	125714	Lipid	Secondary Bile Acid Metabolism	3499	NAMED	KXGVEGMKQFWNSR-OHAQSFBXSA-N	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	222,528,440,355	Neg	M0000000302
flavin adenine dinucleotide (FAD)	327	209	2134	124607	Cofactors and Vitamins	Riboflavin Metabolism	4353	NAMED	VWWQXMAJTJZDQX-KUIMXZBMSA-N	OC(C(O)C(O)COP(OP(OC[C@H]1O[C@@H](N(C=N2)C3=C2C(N)=NC=N3)[C@H](O)[C@@H]1O)(O)=O)(O)=O)CN(C(C=C(C)C(C)=C4)=C4N=C5C(N6)=O)C5=NC6=O	FAD	146-14-5,84366-81-4	559059	HMDB0001248	C00016	643975	Neg	M0000000327
glycocholate	342	209	18476	126842	Lipid	Primary Bile Acid Metabolism	3474	NAMED	RFDAIACWWDREDC-FRVQLJSFSA-N	O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)C)=O)O	glycocholate	475-31-0,863-57-0	9734	HMDB0000138	C01921	10140	Neg	M0000000342
histidine	355	209	59	123153	Amino Acid	Histidine Metabolism	72	NAMED	HNDVDQJCIGZPNO-UHFFFAOYSA-N	NC(C(O)=O)CC1=CN=CN1	histidine	5934-29-2	752	HMDB0000177	C00135	6274	Neg	M0000000355
inosine	361	209	1123	123191	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4139	NAMED	UGQMRVRMYYASKQ-KQYNXXCUSA-N	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	Neg	M0000000361
lithocholate	405	209	1483	125730	Lipid	Secondary Bile Acid Metabolism	3514	NAMED	SMEROWZSTRWXGI-UHFFFAOYSA-N	O=C(CCC(C(CCC1C2CCC3CC4O)C1(CCC2C3(CC4)C)C)C)O	lithocholate	434-13-9	9519	HMDB0000761	C03990	9903	Neg	M0000000405
malate	409	209	1303	123199	Energy	TCA Cycle	1469	NAMED	BJEPYKJPYRNKOW-UHFFFAOYSA-N	OC(C(O)=O)CC(O)=O	malate	6915-15-7	510	HMDB0031518,HMDB0000156,HMDB0000744	C00149,C00711,C00497	525	Neg	M0000000409
palmitate (16:0)	424	209	1336	125720	Lipid	Long Chain Saturated Fatty Acid	1528	NAMED	IPCSVZSSVZVIGE-UHFFFAOYSA-N	OC(CCCCCCCCCCCCCCC)=O	palmitate (16:0)	57-10-3	960	HMDB0000220	C00249	985	Neg	M0000000424
pelargonate (9:0)	437	209	12035	125748	Lipid	Medium Chain Fatty Acid	1510	NAMED	FBUKVWPVBMHYJY-UHFFFAOYSA-N	CCCCCCCCC(O)=O	pelargonate (9:0)	112-05-0	4574394	HMDB0000847	C01601	8158	Neg	M0000000437
stearate (18:0)	439	209	1358	125724	Lipid	Long Chain Saturated Fatty Acid	1532	NAMED	QIQXTHQIDYTFRH-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC(O)=O	stearate (18:0)	57-11-4	5091	HMDB0000827	C01530	5281	Neg	M0000000439
palmitoleate (16:1n7)	452	209	33447	126083	Lipid	Long Chain Monounsaturated Fatty Acid	1547	NAMED	SECPZKHBENQXJG-FPLPWBNLSA-N	CCCCCCC=C/CCCCCCCC(O)=O	palmitoleate (16:1n7)	373-49-9	393216	HMDB0003229	C08362	445638	Neg	M0000000452
phosphoenolpyruvate (PEP)	463	209	597	124535	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1255	NAMED	DTBNBXWJWCWCIK-UHFFFAOYSA-N	O=P(O)(OC(C(O)=O)=C)O	phosphoenolpyruvate (PEP)	10526-80-4	980	HMDB0000263	C00074	1005	Neg	M0000000463
pyridoxal	491	209	1651	123217	Cofactors and Vitamins	Vitamin B6 Metabolism	4471	NAMED	RADKZDMFGJYCBB-UHFFFAOYSA-N	OC1=C(C)N=CC(CO)=C1C=O	pyridoxal	65-22-5	1021	HMDB0001545	C00250	1050	Neg	M0000000491
riboflavin (vitamin B2)	500	209	1827	123225	Cofactors and Vitamins	Riboflavin Metabolism	4352	NAMED	AUNGANRZJHBGPY-UHFFFAOYSA-N	OC(C(O)C(O)CO)CN1C(C=C2C)=C(C=C2C)N=C(C(N3)=O)C1=NC3=O	riboflavin (vitamin B2)	83-88-5	431981	HMDB0000244	C00255	493570	Neg	M0000000500
myristate (14:0)	519	209	1365	125728	Lipid	Long Chain Saturated Fatty Acid	1525	NAMED	TUNFSRHWOTWDNC-UHFFFAOYSA-N	OC(CCCCCCCCCCCCC)=O	myristate (14:0)	544-63-8	10539	HMDB0000806	C06424	11005	Neg	M0000000519
uridine	535	209	606	123185	Nucleotide	Pyrimidine Metabolism, Uracil containing	4239	NAMED	DRTQHJPVMGBUCF-UHFFFAOYSA-N	OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O	uridine	58-96-8	5807	HMDB0000296	C00299	6029	Neg	M0000000535
2'-deoxyuridine	536	209	1412	123201	Nucleotide	Pyrimidine Metabolism, Uracil containing	4255	NAMED	MXHRCPNRJAMMIM-UHFFFAOYSA-N	O=C(NC1=O)N(C=C1)C(CC2O)OC2CO	2'-deoxyuridine	951-78-0	13118	HMDB0000012	C00526	13712	Neg	M0000000536
pseudouridine	821	209	33442	125870	Nucleotide	Pyrimidine Metabolism, Uracil containing	4241	NAMED	PTJWIQPHWPFNBW-GBNDHIKLSA-N	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	Neg	M0000000821
pyruvate	823	209	42582	123329	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1256	NAMED	LCTONWCANYUPML-UHFFFAOYSA-N	CC(C(O)=O)=O	pyruvate	127-17-3	96901	HMDB0000243	C00022	1060	Neg	M0000000823
thymidine	872	209	2183	124827	Nucleotide	Pyrimidine Metabolism, Thymine containing	4294	NAMED	IQFYYKKMVGJFEH-XLPZGREQSA-N	O=C(NC(C(C)=C1)=O)N1[C@]2([C@@]([C@@]([C@@](CO)(O2)[H])(O)[H])([H])[H])[H]	thymidine	50-89-5	5585	HMDB0000273	C00214	5789	Neg	M0000000872
thymine	882	209	604	126810	Nucleotide	Pyrimidine Metabolism, Thymine containing	4297	NAMED	RWQNBRDOKXIBIV-UHFFFAOYSA-N	O=C1C(C)=CNC(N1)=O	thymine	65-71-4	1103	HMDB0000262	C00178	1135	Neg	M0000000882
caprate (10:0)	888	209	1642	125736	Lipid	Medium Chain Fatty Acid	1512	NAMED	GHVNFZFCNZKVNT-UHFFFAOYSA-N	CCCCCCCCCC(O)=O	caprate (10:0)	334-48-5	2863	HMDB0000511	C01571	2969	Neg	M0000000888
margarate (17:0)	891	209	1121	125718	Lipid	Long Chain Saturated Fatty Acid	1530	NAMED	KEMQGTRYUADPNZ-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCCCC	margarate (17:0)	506-12-7	10033	HMDB0002259	NA	10465	Neg	M0000000891
nonadecanoate (19:0)	892	209	1356	125722	Lipid	Long Chain Saturated Fatty Acid	1534	NAMED	ISYWECDDZWTKFF-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCC(O)=O	nonadecanoate (19:0)	646-30-0	12071	HMDB0000772	C16535	12591	Neg	M0000000892
arachidate (20:0)	893	209	1118	125716	Lipid	Long Chain Saturated Fatty Acid	1535	NAMED	VKOBVWXKNCXXDE-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC(O)=O	arachidate (20:0)	506-30-9	10035	HMDB0002212	C06425	10467	Neg	M0000000893
heptanoate (7:0)	925	209	1644	125738	Lipid	Medium Chain Fatty Acid	1508	NAMED	MNWFXJYAOYHMED-UHFFFAOYSA-N	CCCCCCC(O)=O	heptanoate (7:0)	111-14-8	7803	HMDB0000666	C17714	8094	Neg	M0000000925
caproate (6:0)	926	209	32489	125850	Lipid	Medium Chain Fatty Acid	1507	NAMED	FUZZWVXGSFPDMH-UHFFFAOYSA-N	CCCCCC(O)=O	caproate (6:0)	142-62-1	8552	HMDB0000535	C01585	8892	Neg	M0000000926
caprylate (8:0)	932	209	32492	125852	Lipid	Medium Chain Fatty Acid	1509	NAMED	WWZKQHOCKIZLMA-UHFFFAOYSA-N	CCCCCCCC(O)=O	caprylate (8:0)	124-07-2	370	HMDB0000482	C06423	379	Neg	M0000000932
pentadecanoate (15:0)	980	209	1361	125726	Lipid	Long Chain Saturated Fatty Acid	1527	NAMED	WQEPLUUGTLDZJY-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCC	pentadecanoate (15:0)	10002-84-2,1002-84-2	13249	HMDB0000826	C16537	13849	Neg	M0000000980
5-oxoproline	1021	209	1494	123209	Amino Acid	Glutathione Metabolism	587	NAMED	ODHCTXKNWHHXJC-VKHMYHEASA-N	O=C1CC[C@@H]([C@@](O)=O)N1	5-oxoproline	98-79-3	7127	HMDB0000267	C02237,C01879	4,396,857,405	Neg	M0000001021
pantothenate	1024	209	1508	124797	Cofactors and Vitamins	Pantothenate and CoA Metabolism	4357	NAMED	GHOKWGTUZJEAQD-ZETCQYMHSA-N	O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO	pantothenate (Vitamin B5)	137-08-6	6361	HMDB0000210	C00864	6613	Neg	M0000001024
N-acetylleucine	1082	209	1587	126818	Amino Acid	Leucine, Isoleucine and Valine Metabolism	341	NAMED	WXNXCEHXYPACJF-ZETCQYMHSA-N	O=C(O)[C@H](CC(C)C)NC(C)=O	N-acetylleucine	1188-21-2	64075	HMDB0011756	C02710	70912	Neg	M0000001082
N-acetylmethionine	1083	209	1589	124587	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	441	NAMED	XUYPXLNMDZIRQH-LURJTMIESA-N	O=C(O)[C@H](CCSC)NC(C)=O	N-acetylmethionine	65-82-7	395338	HMDB0011745	C02712	448580	Neg	M0000001083
N-acetylvaline	1084	209	1591	124807	Amino Acid	Leucine, Isoleucine and Valine Metabolism	422	NAMED	IHYJTAOFMMMOPX-LURJTMIESA-N	O=C(O)[C@@H](NC(C)=O)C(C)C	N-acetylvaline	96-81-1	60154	HMDB0011757	NA	66789	Neg	M0000001084
erucate (22:1n9)	1087	209	1552	125983	Lipid	Long Chain Monounsaturated Fatty Acid	1565	NAMED	DPUOLQHDNGRHBS-KTKRTIGZSA-N	OC(CCCCCCCCCCCC=C/CCCCCCCC)=O	erucate (22:1n9)	112-86-7	7924	HMDB0002068	C08316	82,165,281,116	Neg	M0000001087
thyroxine	1094	209	2761	161549	Amino Acid	Tyrosine Metabolism	250	NAMED	XUIIKFGFIJCVMT-LBPRGKRZSA-N	OC1=C(I)C=C(OC2=C(I)C=C(C[C@H](N)C(O)=O)C=C2I)C=C1I	thyroxine	51-48-9	5614	HMDB0000248	C01829	5819	Neg	M0000001094
guanosine	1099	209	1573	124583	Nucleotide	Purine Metabolism, Guanine containing	4202	NAMED	NYHBQMYGNKIUIF-UUOKFMHZSA-N	O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1	guanosine	118-00-3	6544	HMDB0000133	C00387	6802	Neg	M0000001099
gamma-glutamyltyrosine	1102	209	2734	123231	Peptide	Gamma-glutamyl Amino Acid	662	NAMED	VVLXCWVSSLFQDS-QWRGUYRKSA-N	OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamyltyrosine	7432-23-7	85142	HMDB0011741	NA	94340	Neg	M0000001102
chenodeoxycholate	1123	209	1563	125732	Lipid	Primary Bile Acid Metabolism	3476	NAMED	RUDATBOHQWOJDD-LXEZOOAESA-N	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	NA	HMDB0000518	C02528	10133	Neg	M0000001123
citrate	1124	209	1564	124575	Energy	TCA Cycle	1457	NAMED	KRKNYBCHXYNGOX-UHFFFAOYSA-N	OC(CC(CC(O)=O)(O)C(O)=O)=O	citrate	77-92-9	305	HMDB0000094	C00158	311	Neg	M0000001124
5,6-dihydrouracil	1125	209	1559	124573	Nucleotide	Pyrimidine Metabolism, Uracil containing	4251	NAMED	OIVLITBTBDPEFK-UHFFFAOYSA-N	O=C(CCN1)NC1=O	5,6-dihydrouracil	504-07-4	629	HMDB0000076	C00429	649	Neg	M0000001125
urate	1134	209	1604	124593	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4151	NAMED	LEHOTFFKMJEONL-UHFFFAOYSA-N	O=C1NC(NC(NC2=O)=O)=C2N1	urate	120K5305,69-93-2	NA	HMDB0000289	C00366	1175	Neg	M0000001134
ursodeoxycholate	1135	209	1605	125991	Lipid	Secondary Bile Acid Metabolism	3524	NAMED	RUDATBOHQWOJDD-UZVSRGJWSA-N	O[C@@H]1[C@@]2([H])[C@]3([H])CC[C@@]([C@@H](CCC(O)=O)C)([H])[C@@]3(C)CC[C@]2([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C1	ursodeoxycholate	128-13-2	29131	HMDB0000946	C07880	31401	Neg	M0000001135
valerate (5:0)	1136	209	33443	126081	Lipid	Short Chain Fatty Acid	1506	NAMED	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	OC(CCCC)=O	valerate (5:0)	109-52-4	7701	HMDB0000892	C00803	7991	Neg	M0000001136
oleoyl ethanolamide	1137	209	38102	127707	Lipid	Endocannabinoid	2177	NAMED	BOWVQLFMWHZBEF-KTKRTIGZSA-N	O=C(NCCO)CCCCCCC/C=CCCCCCCCC	oleoyl ethanolamide	111-58-0,11-58-0	4446574	HMDB0002088	NA	5283454	Neg	M0000001137
4-hydroxyphenylpyruvate	1141	209	1669	124595	Amino Acid	Tyrosine Metabolism	180	NAMED	KKADPXVIOXHVKN-UHFFFAOYSA-N	OC1=CC=C(CC(C(O)=O)=O)C=C1	4-hydroxyphenylpyruvate	156-39-8	954	HMDB0000707	C01179	979	Neg	M0000001141
butyrate/isobutyrate (4:0)	1143	209	40605	223227	Lipid	Short Chain Fatty Acid	1505	NAMED	FERIUCNNQQJTOY-UHFFFAOYSA-N	OC(CCC)=O	butyrate/isobutyrate (4:0)	109-92-6	259	HMDB0000039	C00246	264	Neg	M0000001143
dihomo-linoleate (20:2n6)	1231	209	17805	126039	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1588	NAMED	XSXIVVZCUAHUJO-HZJYTTRNSA-N	O=C(O)CCCCCCCCC/C=CC/C=CCCCCC	dihomolinoleate (20:2n6)	2091-39-6	4944228	HMDB0005060	C16525	6439848	Neg	M0000001231
2-hydroxystearate	1239	209	17945	126830	Lipid	Fatty Acid, Monohydroxy	1989	NAMED	KIHBGTRZFAVZRV-QGZVFWFLSA-N	OC([C@H](O)CCCCCCCCCCCCCCCC)=O	2-hydroxystearate	629-22-1	62625	HMDB0062549	C03042,C03045	43,988,743,988,569,400	Neg	M0000001239
glycerol	1254	209	15122	126021	Lipid	Glycerolipid Metabolism	2860	NAMED	PEDCQBHIVMGVHV-UHFFFAOYSA-N	OC(CO)CO	glycerol	56-81-5	733	HMDB0000131	C00116	753	Neg	M0000001254
cinnamate	1259	209	12115	152424	Xenobiotics	Food Component/Plant	4874	NAMED	WBYWAXJHAXSJNI-VOTSOKGWSA-N	OC(/C=C/C1=CC=CC=C1)=O	cinnamate	140-10-3	392447	HMDB0000930	C00423	444539	Neg	M0000001259
12-HHTrE	1261	209	57393	210941	Lipid	Eicosanoid	2166	NAMED	KUKJHGXXZWHSBG-WBGSEQOASA-N	O[C@@H](CCCCC)/C=C/C=C/C/C=CCCCC(O)=O	12-HHTrE	54397-84-1	4446265	HMDB0012535	C20388	5283141	Neg	M0000001261
beta-hydroxyisovalerate	1442	209	12129	126017	Amino Acid	Leucine, Isoleucine and Valine Metabolism	368	NAMED	AXFYFNCPONWUHW-UHFFFAOYSA-N	CC(C)(O)CC(O)=O	beta-hydroxyisovalerate	625-08-1	62571	HMDB0000754	NA	69362	Neg	M0000001442
palmitoyl ethanolamide	1489	209	38165	127721	Lipid	Endocannabinoid	2180	NAMED	HXYVTAGFYLMHSO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(NCCO)=O	palmitoyl ethanolamide	544-31-0	4509	HMDB0002100	C16512	4671	Neg	M0000001489
linoleamide (18:2n6)	1492	209	32455	125846	Lipid	Fatty Acid, Amide	1756	NAMED	SFIHQZFZMWZOJV-HZJYTTRNSA-N	CCCCCC=C/CC=C/CCCCCCCC(N)=O	linoleamide (18:2n6)	1/7/99	4940587	HMDB0062656	NA	6435901	Neg	M0000001492
oleamide	1504	209	32458	125848	Lipid	Fatty Acid, Amide	1762	NAMED	FATBGEAMYMYZAF-KTKRTIGZSA-N	NC(CCCCCCCC=C/CCCCCCCC)=O	oleamide	301-02-0	4446508	HMDB0002117	C19670	5283387	Neg	M0000001504
biopterin	1548	209	12358	124841	Cofactors and Vitamins	Tetrahydrobiopterin Metabolism	4411	NAMED	LHQIJBMDNUYRAM-AWFVSMACSA-N	O=C1C2=NC([C@H](O)[C@H](O)C)=CNC2=NC(N)=N1	biopterin	22150-76-1	392795	HMDB0000468	C06313	445040	Neg	M0000001548
glycochenodeoxycholate	1628	209	32346	124921	Lipid	Primary Bile Acid Metabolism	3481	NAMED	GHCZAUBVMUEKKP-AZDOMVTHSA-N	O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@](CC[C@H]2[C@@]3([H])[C@H](O)C[C@@]4([H])C2(C)CC[C@@H](O)C4)(C)[C@]3([H])CC1	glycochenodeoxycholate	16564-43-5	NA	HMDB0000637	C05466	12544	Neg	M0000001628
taurochenodeoxycholate	1629	209	18494	124667	Lipid	Primary Bile Acid Metabolism	3482	NAMED	BHTRKEVKTKCXOH-BJLOMENOSA-N	C[C@@]12[C@@]([H])(CC[C@@]2([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[C@@]([C@@H](C[C@]3([H])C[C@H](O)CC4)O)([H])[C@]([C@]34C)([H])CC1	taurochenodeoxycholate	6009-98-9	343282	HMDB0000951	C05465	387316	Neg	M0000001629
taurocholate	1648	209	18497	125762	Lipid	Primary Bile Acid Metabolism	3475	NAMED	WBWWGRHZICKQGZ-HGVCTONRSA-N	C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O	taurocholate	145-42-6	NA	HMDB0000036	C05122	667,546,783,527	Neg	M0000001648
taurodeoxycholate	1668	209	12261	124839	Lipid	Secondary Bile Acid Metabolism	3509	NAMED	AWDRATDZQPNJFN-RZGBOAIJSA-N	C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O	taurodeoxycholate	207737-97-1	2015539	HMDB0000896	C05463	2733768	Neg	M0000001668
2-hydroxyhippurate (salicylurate)	1869	209	18281	124655	Xenobiotics	Benzoate Metabolism	4487	NAMED	ONJSZLXSECQROL-UHFFFAOYSA-N	O=C(C1=CC=CC=C1O)NCC(O)=O	2-hydroxyhippurate (salicylurate)	487-54-7	9835	HMDB0000840	C07588	10253	Neg	M0000001869
azelate (C9-DC)	2029	209	18362	124661	Lipid	Fatty Acid, Dicarboxylate	1697	NAMED	BDJRBEYXGGNYIS-UHFFFAOYSA-N	O=C(O)CCCCCCCC(O)=O	azelate (C9-DC)	123-99-9	2179	HMDB0000784	C08261	2266	Neg	M0000002029
eicosapentaenoate (EPA; 20:5n3)	2050	209	18467	126840	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1578	NAMED	JAZBEHYOTPTENJ-JLNKQSITSA-N	O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC	eicosapentaenoate (EPA; 20:5n3)	10-2005-9,10417-94-4	393682	HMDB0001999	C06428	446284	Neg	M0000002050
benzoate	100000008	209	15778	124867	Xenobiotics	Benzoate Metabolism	4498	NAMED	WPYMKLBDIGXBTP-UHFFFAOYSA-N	OC(C1=CC=CC=C1)=O	benzoate	65-85-0	238	HMDB0001870	C00180	243	Neg	M0100000008
3-phenylpropionate (hydrocinnamate)	100000010	209	15749	126035	Xenobiotics	Benzoate Metabolism	4596	NAMED	XMIIGOLPHOKFCH-UHFFFAOYSA-N	OC(CCC1=CC=CC=C1)=O	3-phenylpropionate (hydrocinnamate)	501-52-0	10181339	HMDB0000764	C05629	107	Neg	M0100000010
phenylacetate	100000011	209	57745	213340	Amino Acid	Phenylalanine Metabolism	160	NAMED	WLJVXDMOQOGPHL-UHFFFAOYSA-N	O=C(O)CC1=CC=CC=C1	phenylacetate	103-82-2	10181341	HMDB0000209	C07086	999	Neg	M0100000011
hippurate	100000014	209	15753	124647	Xenobiotics	Benzoate Metabolism	4483	NAMED	QIAFMBKCNZACKA-UHFFFAOYSA-N	O=C(C1=CC=CC=C1)NCC(O)=O	hippurate	495-69-2	451	HMDB0000714	C01586	464	Neg	M0100000014
suberate (C8-DC)	100000016	209	15730	123269	Lipid	Fatty Acid, Dicarboxylate	1694	NAMED	TYFQFVWCELRYAO-UHFFFAOYSA-N	OC(CCCCCCC(O)=O)=O	suberate (C8-DC)	505-48-6	10025	HMDB0000893	C08278	10457	Neg	M0100000016
3-methyl-2-oxovalerate	100000036	209	15676	123263	Amino Acid	Leucine, Isoleucine and Valine Metabolism	399	NAMED	JVQYSWDUAOAHFM-UHFFFAOYSA-N	CCC(C)C(C(O)=O)=O	3-methyl-2-oxovalerate	51829-07-3,1460-34-0	46	HMDB0000491	C03465,C06008,C00671	439,286,440,877	Neg	M0100000036
3-methylhistidine	100000042	209	15677	123265	Amino Acid	Histidine Metabolism	74	NAMED	JDHILDINMRGULE-LURJTMIESA-N	N[C@H](C(O)=O)CC1=CN=CN1C	3-methylhistidine	368-16-1	58494	HMDB0000479	C01152	64969	Neg	M0100000042
flavin mononucleotide (FMN)	100000251	209	15797	127541	Cofactors and Vitamins	Riboflavin Metabolism	4354	NAMED	FVTCRASFADXXNN-UHFFFAOYSA-N	CC1=C(C)C=C(N(CC(O)C(C(COP(O)(O)=O)O)O)C(C2=N3)=NC(NC2=O)=O)C3=C1	FMN	130-40-5	690	HMDB0001520	C00061	643976	Neg	M0100000251
xanthosine	100000299	209	15136	124851	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4143	NAMED	UBORTCNDUKBEOP-UUOKFMHZSA-N	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	Neg	M0100000299
glycodeoxycholate	100000436	209	18477	123291	Lipid	Secondary Bile Acid Metabolism	3507	NAMED	WVULKSPCQVQLCU-BUXLTGKBSA-N	O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@@]2(CC1)[H]	glycodeoxycholate	360-65-6	NA	HMDB00631	C05464	3035026	Neg	M0100000436
indolelactate	100000463	209	18349	124659	Amino Acid	Tryptophan Metabolism	303	NAMED	XGILAAMKEQUXLS-UHFFFAOYSA-N	OC(C(O)=O)CC1=CNC2=C1C=CC=C2	indolelactate	832-97-3	83867	HMDB0000671	C02043	92904	Neg	M0100000463
3-indoxyl sulfate	100000467	209	27672	123315	Amino Acid	Tryptophan Metabolism	327	NAMED	BXFFHSIDQOFMLE-UHFFFAOYSA-N	O=S(OC2=CNC1=CC=CC=C12)(O)=O	3-indoxyl sulfate	2642-37-7	9840	HMDB0000682	NA	10258	Neg	M0100000467
gamma-glutamylphenylalanine	100000491	209	33422	126077	Peptide	Gamma-glutamyl Amino Acid	659	NAMED	XHHOHZPNYFQJKL-QWRGUYRKSA-N	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	NA	111299	Neg	M0100000491
4-methyl-2-oxopentanoate	100000551	209	22116	124905	Amino Acid	Leucine, Isoleucine and Valine Metabolism	348	NAMED	BKAJNAXTPSGJCU-UHFFFAOYSA-N	CC(C)CC(C(O)=O)=O	4-methyl-2-oxopentanoate	816-66-0	69	HMDB0000695	C00233	70	Neg	M0100000551
1,5-anhydroglucitol (1,5-AG)	100000580	209	20675	123293	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1237	NAMED	MPCAJMNYNOGXPB-SLPGGIOYSA-N	O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O	1,5-anhydroglucitol (1,5-AG)	154-58-5	NA	HMDB0002712	C07326	64960	Neg	M0100000580
1-oleoyl-GPS (18:1)	100000630	209	19260	126848	Lipid	Lysophospholipid	2721	NAMED	JZWNYZVVZXZRRH-YFKVPUFHSA-N	CCCCCCCCC=C/CCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)O)=O	1-oleoyl-GPS (18:1)	326589-90-6	7826049	HMDB0061694	NA	85036846	Neg	M0100000630
1-stearoyl-GPI (18:0)	100000656	209	19324	128173	Lipid	Lysophospholipid	2739	NAMED	MXAFDFDAIFZFET-CLBYPKMISA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O	1-stearoyl-GPI (18:0)	796963-93-4	21403067	HMDB0240261	NA	7,158,113,542,607,490	Neg	M0100000656
docosahexaenoate (DHA; 22:6n3)	100000665	209	44675	126139	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1581	NAMED	MBMBGCFOFBJSGT-KUBAVDMBSA-N	CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O	docosahexaenoate (DHA; 22:6n3)	6217-54-5	393183	HMDB0002183	C06429	445580	Neg	M0100000665
alpha-hydroxyisocaproate	100000706	209	22132	124683	Amino Acid	Leucine, Isoleucine and Valine Metabolism	352	NAMED	LVRFTAZAXQPQHI-UHFFFAOYSA-N	OC(C(CC(C)C)O)=O	alpha-hydroxyisocaproate	10303-64-7	75520	HMDB0000665,HMDB00746,HMDB0000624	C03264	8,369,792,779,439,960	Neg	M0100000706
isovalerate (i5:0)	100000708	209	44656	126996	Amino Acid	Leucine, Isoleucine and Valine Metabolism	356	NAMED	GWYFCOCPABKNJV-UHFFFAOYSA-N	CC(C)CC(O)=O	isovalerate (C5)	503-74-2	10001	HMDB0000718	C08262	10430	Neg	M0100000708
4-acetylphenol sulfate	100000711	209	44620	126992	Xenobiotics	Benzoate Metabolism	4539	NAMED	HOFGLAYWQRGTKC-UHFFFAOYSA-N	O=S(OC1=CC=C(C(C)=O)C=C1)(O)=O	4-acetylphenyl sulfate	NA	3872009	NA	NA	4684006	Neg	M0100000711
3-hydroxyoctanoate	100000773	209	22001	126860	Lipid	Fatty Acid, Monohydroxy	1998	NAMED	NDPLAKGOSZHTPH-UHFFFAOYSA-N	OC(CC(O)=O)CCCCC	3-hydroxyoctanoate	88930-08-9	24791	HMDB0001954	C20793	26613	Neg	M0100000773
phenyllactate (PLA)	100000774	209	22130	124681	Amino Acid	Phenylalanine Metabolism	156	NAMED	VOXXWSYKYCBWHO-UHFFFAOYSA-N	OC(C(O)=O)CC1=CC=CC=C1	phenyllactate (PLA)	828-01-3	3715	HMDB0000779,HMDB0000563	C05607	3848	Neg	M0100000774
hyodeoxycholate	100000777	209	27531	126073	Lipid	Secondary Bile Acid Metabolism	3548	NAMED	DGABKXLVXPYZII-YKDYRQSKSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@]3([H])[C@@]([C@@](CC[C@@H]4[C@@H](CCC(O)=O)C)([H])[C@@]4(C)CC3)([H])C[C@@H]2O	hyodeoxycholate	83-49-8	4446908	HMDB0000733	C15517	5283820	Neg	M0100000777
indoleacrylate	100000800	209	22114	126063	Amino Acid	Tryptophan Metabolism	309	NAMED	PLVPPLCLBIEYEA-AATRIKPKSA-N	O=C(O)/C=C/C1=CNC2=C1C=CC=C2	indoleacrylate	1204-06-4	4524636	HMDB0000734	NA	5375048	Neg	M0100000800
isocaproate (i6:0)	100000806	209	22273	127567	Lipid	Fatty Acid, Branched	1644	NAMED	FGKJLKRYENPLQH-UHFFFAOYSA-N	CC(C)CCC(O)=O	isocaproate (i6:0)	646-07-1	12067	HMDB00689	NA	12587	Neg	M0100000806
tartronate (hydroxymalonate)	100000840	209	20693	143841	Xenobiotics	Food Component/Plant	5229	NAMED	ROBFUDYVXSDBQM-UHFFFAOYSA-N	O=C(C(O)C(O)=O)O	tartronate (hydroxymalonate)	80-69-3	44	HMDB0035227	C02287	45	Neg	M0100000840
oxalate (ethanedioate)	100000841	209	20694	143843	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4377	NAMED	MUBZPKHOEPUJKR-UHFFFAOYSA-N	O=C(O)C(O)=O	oxalate (ethanedioate)	144-62-7	946	HMDB0002329	C00209	971	Neg	M0100000841
3-hydroxymyristate	100000882	209	21158	152464	Lipid	Fatty Acid, Monohydroxy	2004	NAMED	ATRNZOYKSNPPBF-UHFFFAOYSA-N	CCCCCCCCCCCC(O)CC(O)=O	3-hydroxymyristate	3422-31-9	15252	HMDB0061656	NA	16064	Neg	M0100000882
1-oleoylglycerol (18:1)	100000924	209	21184	126057	Lipid	Monoacylglycerol	2874	NAMED	RZRNAYUHWVFMIP-KTKRTIGZSA-N	O=C(OCC(O)CO)CCCCCCC/C=CCCCCCCCC	1-oleoylglycerol (18:1)	111-03-5	4446588	HMDB0011567	NA	5283468	Neg	M0100000924
3-methyl-2-oxobutyrate	100000936	209	44526	124713	Amino Acid	Leucine, Isoleucine and Valine Metabolism	428	NAMED	QHKABHOOEWYVLI-UHFFFAOYSA-N	OC(C(C(C)C)=O)=O	3-methyl-2-oxobutyrate	3715-29-5	48	HMDB0000019	C00141	49	Neg	M0100000936
2-oleoylglycerol (18:1)	100000943	209	21232	126858	Lipid	Monoacylglycerol	2890	NAMED	UPWGQKDVAURUGE-KTKRTIGZSA-N	O=C(OC(CO)CO)CCCCCCC/C=CCCCCCCCC	2-oleoylglycerol (18:1)	3443-84-3	4478086	HMDB0011537	NA	5319879	Neg	M0100000943
3-hydroxydecanoate	100000997	209	22053	123301	Lipid	Fatty Acid, Monohydroxy	2000	NAMED	FYSSBMZUBSBFJL-UHFFFAOYSA-N	OC(CC(O)=O)CCCCCCC	3-hydroxydecanoate	5561-87-5	24790	HMDB0002203	NA	26612	Neg	M0100000997
EDTA	100001002	209	22163	124685	Xenobiotics	Chemical	6186	NAMED	KCXVZYZYPLLWCC-UHFFFAOYSA-N	O=C(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)O	EDTA	60-00-4	5826	HMDB0015109	C00284	6049	Neg	M0100001002
indoleacetate	100001034	209	27513	126866	Amino Acid	Tryptophan Metabolism	304	NAMED	SEOVTRFCIGRIMH-UHFFFAOYSA-N	OC(CC1=CNC2=C1C=CC=C2)=O	indoleacetate	87-51-4,6505-45-9	780	HMDB0000197	C00954	802	Neg	M0100001034
1-linoleoylglycerol (18:2)	100001040	209	27447	126071	Lipid	Monoacylglycerol	2875	NAMED	WECGLUPZRHILCT-HZJYTTRNSA-N	CCCCC/C=CC/C=CCCCCCCCC(OCC(O)CO)=O	1-linoleoylglycerol (18:2)	2277-28-3	4446589	HMDB0011568	NA	5283469	Neg	M0100001040
1-methylhistidine	100001051	209	30460	124693	Amino Acid	Histidine Metabolism	73	NAMED	BRMWTNUJHUMWMS-LURJTMIESA-N	N[C@H](C(O)=O)CC1=CN(C)C=N1	1-methylhistidine	332-80-9	83153	HMDB0000001	C01152	92105	Neg	M0100001051
3-dehydrocholate	100001062	209	43835	125880	Lipid	Secondary Bile Acid Metabolism	3552	NAMED	OEKUSRBIIZNLHZ-YXRVOZSUSA-N	C[C@H](CCC(O)=O)[C@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O	3-dehydrocholate	2304-89-4	140376	HMDB00502	NA	159655	Neg	M0100001062
7-ketodeoxycholate	100001063	209	31904	125786	Lipid	Secondary Bile Acid Metabolism	3557	NAMED	RHCPKKNRWFXMAT-RRWYKFPJSA-N	[H][C@]1([C@]2(C)[C@](CC1)([H])[C@]3([H])C(C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)=O)[C@H](C)CCC(O)=O	7-ketodeoxycholate	911-40-0	163659	HMDB0000391	NA	188292	Neg	M0100001063
beta-muricholate	100001066	209	31885	126874	Lipid	Primary Bile Acid Metabolism	3483	NAMED	DKPMWHFRUGMUKF-CWNVCPLQSA-N	CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(O)=O	beta-muricholate	2393-59-1	2340919	HMDB0000415	C17726	5283853	Neg	M0100001066
6-oxolithocholate	100001068	209	46336	144864	Lipid	Secondary Bile Acid Metabolism	3543	NAMED	JWZBXKZZDYMDCJ-IJPFKRJSSA-N	C[C@H](CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC([C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O	6-oxolithocholate	2393-61-5	144621	NA	NA	164960	Neg	M0100001068
androsterone sulfate	100001073	209	31591	126075	Lipid	Androgenic Steroids	3370	NAMED	ZMITXKRGXGRMKS-HLUDHZFRSA-N	C[C@]1([C@](CC2)([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC1)C2=O	androsterone sulfate	2479-86-9	19988780	HMDB0002759	NA	159663	Neg	M0100001073
dodecanedioate (C12-DC)	100001102	209	32388	125800	Lipid	Fatty Acid, Dicarboxylate	1704	NAMED	TVIDDXQYHWJXFK-UHFFFAOYSA-N	OC(CCCCCCCCCCC(O)=O)=O	dodecanedioate (C12)	693-23-2	12213	HMDB0000623	C02678	12736	Neg	M0100001102
N-acetyltyrosine	100001104	209	32390	125802	Amino Acid	Tyrosine Metabolism	168	NAMED	CAHKINHBCWCHCF-JTQLQIEISA-N	OC1=CC=C(C[C@@H](C(O)=O)NC(C)=O)C=C1	N-acetyltyrosine	537-55-3	61606	HMDB0000866	NA	68310	Neg	M0100001104
3-hydroxylaurate	100001112	209	32457	151499	Lipid	Fatty Acid, Monohydroxy	2003	NAMED	MUCMKTPAZLSKTL-UHFFFAOYSA-N	OC(CC(CCCCCCCCC)O)=O	3-hydroxylaurate	53941-38-1	85026	HMDB0000387	NA	94216	Neg	M0100001112
pyridoxate	100001121	209	31555	124697	Cofactors and Vitamins	Vitamin B6 Metabolism	4472	NAMED	HXACOUQIXZGNBF-UHFFFAOYSA-N	OC1=C(C(O)=O)C(CO)=CN=C1C	pyridoxate	82-82-6	6467	HMDB0000017	C00847	6723	Neg	M0100001121
3-hydroxysebacate	100001145	209	31943	125798	Lipid	Fatty Acid, Monohydroxy	2002	NAMED	OQYZCCKCJQWHIE-UHFFFAOYSA-N	OC(CC(O)CCCCCCC(O)=O)=O	3-hydroxysebacate	73141-46-5	2285525	HMDB0000350	NA	3017884	Neg	M0100001145
5-hydroxyhexanoate	100001148	209	31938	125792	Lipid	Fatty Acid, Monohydroxy	2013	NAMED	YDCRNMJQROAWFT-UHFFFAOYSA-N	CC(O)CCCC(O)=O	5-hydroxyhexanoate	44843-89-2	149280	HMDB0000409,HMDB0000525	NA	170748	Neg	M0100001148
propionylglycine	100001150	209	31932	143851	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1790	NAMED	WOMAZEJKVZLLFE-UHFFFAOYSA-N	O=C(CC)NCC(O)=O	propionylglycine (C3)	21709-90-0	89122	HMDB0000783	NA	98681	Neg	M0100001150
butyrylglycine	100001151	209	31850	125782	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1787	NAMED	WPSSBBPLVMTKRN-UHFFFAOYSA-N	O=C(CNC(CCC)=O)O	butyrylglycine (C4)	20208-73-5	79766	HMDB0000808	NA	88412	Neg	M0100001151
3-hydroxy-2-ethylpropionate	100001170	209	32397	125810	Amino Acid	Leucine, Isoleucine and Valine Metabolism	410	NAMED	ZMZQVAUJTDKQGE-UHFFFAOYSA-N	O=C(O)C(CC)CO	3-hydroxy-2-ethylpropionate	4374-62-3	164207	HMDB0000396	NA	188979	Neg	M0100001170
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	100001178	209	31787	142911	Lipid	Fatty Acid, Dicarboxylate	1723	NAMED	WMCQWXZMVIETAO-UHFFFAOYSA-N	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	NA	123979	Neg	M0100001178
docosapentaenoate (n3 DPA; 22:5n3)	100001181	209	32504	125862	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1580	NAMED	YUFFSWGQGVEMMI-JLNKQSITSA-N	O=C(O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC	docosapentaenoate (DPA; 22:5n3)	2234-74-4	NA	HMDB0006528,HMDB0001976	C16513	6441454	Neg	M0100001181
docosadienoate (22:2n6)	100001182	209	32415	125824	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1595	NAMED	HVGRZDASOHMCSK-AVQMFFATSA-N	CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O	docosadienoate (22:2n6)	7370-49-2	4445934	HMDB0061714	C16533	5282807	Neg	M0100001182
adrenate (22:4n6)	100001193	209	32980	125866	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1593	NAMED	TWSWSIQAPQLDBP-CGRWFSSPSA-N	O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O	adrenate (22:4n6)	2091-25-0	4445971	HMDB0002226	C16527	52,828,445,497,181	Neg	M0100001193
docosatrienoate (22:3n3)	100001195	209	32417	125826	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1582	NAMED	WBBQTNCISCKUMU-IUQGRGSQSA-N	CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(O)=O	docosatrienoate (22:3n3)	59708-86-0	4471981	HMDB0002823	C16534	5312556	Neg	M0100001195
10-undecenoate (11:1n1)	100001197	209	32497	125854	Lipid	Medium Chain Fatty Acid	1518	NAMED	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	O=C(CCCCCCCCC=C)O[H]	10-undecenoate (11:1n1)	1333-28-4	10771160	HMDB0033724	C13910	14891	Neg	M0100001197
myristoleate (14:1n5)	100001198	209	32418	125828	Lipid	Long Chain Monounsaturated Fatty Acid	1544	NAMED	YWWVWXASSLXJHU-WAYWQWQTSA-N	O=C(CCCCCCC/C=CCCCC)O	myristoleate (14:1n5)	544-64-9	4444564	HMDB0002000	C08322	5281119	Neg	M0100001198
sebacate (C10-DC)	100001211	209	32398	125812	Lipid	Fatty Acid, Dicarboxylate	1699	NAMED	CXMXRPHRNRROMY-UHFFFAOYSA-N	OC(CCCCCCCCC(O)=O)=O	sebacate (C10-DC)	111-20-6	5004	HMDB0000792	C08277	5192	Neg	M0100001211
daidzein	100001219	209	32453	125842	Xenobiotics	Food Component/Plant	4893	NAMED	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	OC1=CC2=C(C(C(C3=CC=C(O)C=C3)=CO2)=O)C=C1	daidzein	486-66-8	4445025	HMDB0003312	C10208	5281708	Neg	M0100001219
genistein	100001221	209	32448	125838	Xenobiotics	Food Component/Plant	4712	NAMED	TZBJGXHYKVUXJN-UHFFFAOYSA-N	O=C1C(C(O)=C2)=C(C=C2O)OC=C1C(C=C3)=CC=C3O	genistein	446-72-0	4444448	HMDB0003217	C06563	5280961	Neg	M0100001221
stearidonate (18:4n3)	100001229	209	33969	126890	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1575	NAMED	JIWBIWFOSCKQMA-LTKCOYKYSA-N	CCC=C/CC=C/CC=C/CC=C/CCCCC(O)=O	stearidonate (18:4n3)	111174-40-4	4471933	HMDB0006547	C16300	5312508	Neg	M0100001229
5-dodecenoate (12:1n7)	100001232	209	33968	126127	Lipid	Medium Chain Fatty Acid	1522	NAMED	IJBFSOLHRKELLR-FPLPWBNLSA-N	CCCCCCC=C/CCCC(O)=O	5-dodecenoate (12:1n7)	2430-94-6	4471803	HMDB0000529	NA	5312378	Neg	M0100001232
tauro-beta-muricholate	100001250	209	33983	126892	Lipid	Primary Bile Acid Metabolism	3486	NAMED	XSOLDPYUICCHJX-OEYGYFRSSA-N	O=S(CCNC(CC[C@@H](C)[C@@]1([H])CCC2C3[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)=O)(O)=O	tauro-beta-muricholate	25696-60-0	147312	HMDB0000932	NA	12,159,621,621,124,700,000,000	Neg	M0100001250
N-acetyltryptophan	100001254	209	33959	126119	Amino Acid	Tryptophan Metabolism	260	NAMED	DZTHIGRZJZPRDV-LBPRGKRZSA-N	O=C(O)[C@@H](NC(C)=O)CC1=CNC2=C1C=CC=C2	N-acetyltryptophan	1218-34-4	610602	HMDB0013713	C03137	439,917,700,653	Neg	M0100001254
N-acetylphenylalanine	100001256	209	33950	126109	Amino Acid	Phenylalanine Metabolism	144	NAMED	CBQJSKKFNMDLON-JTQLQIEISA-N	O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1	N-acetylphenylalanine	2018-61-3	67404	HMDB0000512	C03519	74839	Neg	M0100001256
S-methylglutathione	100001259	209	33944	126880	Amino Acid	Glutathione Metabolism	582	NAMED	QTQDDTSVRVWHMO-UHFFFAOYSA-N	O=C(NCC(O)=O)C(CSC)NC(CCC(N)C(O)=O)=O	S-methylglutathione	2922-56-7	2841309	NA	C11347	115260	Neg	M0100001259
N-acetylthreonine	100001274	209	33939	126095	Amino Acid	Glycine, Serine and Threonine Metabolism	18	NAMED	PEDXUVCGOLSNLQ-UHFFFAOYSA-N	CC(O)C(C(O)=O)NC(C)=O	N-acetylthreonine	17093-74-2	3841173	HMDB0062557	NA	152204	Neg	M0100001274
N-acetylisoleucine	100001276	209	33967	126125	Amino Acid	Leucine, Isoleucine and Valine Metabolism	392	NAMED	JDTWZSUNGHMMJM-MSZQBOFLSA-N	CC(N[C@H](C(O)=O)C(C)CC)=O	N-acetylisoleucine	3077-46-1	2081100	HMDB0061684	NA	306109	Neg	M0100001276
10-nonadecenoate (19:1n9)	100001277	209	33972	126131	Lipid	Long Chain Monounsaturated Fatty Acid	1558	NAMED	BBOWBNGUEWHNQZ-KTKRTIGZSA-N	O=C(O)CCCCCCCC/C=CCCCCCCCC	10-nonadecenoate (19:1n9)	73033-09-7	4471938	HMDB0013622	NA	5312513	Neg	M0100001277
10-heptadecenoate (17:1n7)	100001278	209	33971	126129	Lipid	Long Chain Monounsaturated Fatty Acid	1549	NAMED	GDTXICBNEOEPAZ-FPLPWBNLSA-N	O=C(O)CCCCCCCC/C=CCCCCCC	10-heptadecenoate (17:1n7)	29743-97-3	4471860	HMDB0060038	NA	5312435	Neg	M0100001278
hyocholate	100001279	209	34093	126896	Lipid	Secondary Bile Acid Metabolism	3545	NAMED	DKPMWHFRUGMUKF-OAEKOJLISA-N	C[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](O)[C@@H](O)C3C2CC[C@@]4(C)C3CCC4C(CCC(O)=O)C	hyocholate	547-75-1	21403098	HMDB0000760	C17649	92805	Neg	M0100001279
alpha-muricholate	100001280	209	34092	126894	Lipid	Primary Bile Acid Metabolism	3484	NAMED	DKPMWHFRUGMUKF-QFCFZQQBSA-N	CC(CCC(O)=O)C1CCC2C3[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@@]21C	alpha-muricholate	2393-58-0	2340918	HMDB0000506	C17647	53477700	Neg	M0100001280
p-cresol sulfate	100001315	209	36103	143727	Xenobiotics	Benzoate Metabolism	4574	NAMED	WGNAKZGUSRVWRH-UHFFFAOYSA-N	O=S(OC1=CC=C(C)C=C1)(O)=O	p-cresol sulfate	3233-57-7	3806480	HMDB0011635	NA	4615423	Neg	M0100001315
eicosenoate (20:1)	100001335	209	33587	143715	Lipid	Long Chain Monounsaturated Fatty Acid	1561	NAMED	BITHHVVYSMSWAG-KTKRTIGZSA-N	O=C(O)CCCCCCCCC/C=CCCCCCCCC	eicosenoate (20:1n9 or 1n11)	NA	4445895	HMDB0002231,HMDB0062436	C16526	5,282,768,528,276,990,000	Neg	M0100001335
linolenate [alpha or gamma; (18:3n3 or 6)]	100001337	209	34035	143703	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1587	NAMED	DTOSIQBPPRVQHS-PDBXOOCHSA-N	O=C(O)CCCCCCC/C=CC/C=CC/C=CCC	linolenate (18:3n3 or 3n6)	NA	4444437	HMDB0003073,HMDB0001388	C06426,C06427	52,809,335,280,934	Neg	M0100001337
aconitate [cis or trans]	100001359	209	46173	144239	Energy	TCA Cycle	1459	NAMED	NA	NA	aconitate [cis or trans]	NA	NA	HMDB0000958,HMDB000072	C004174,C02341	444,212,643,757	Neg	M0100001359
N6-carbamoylthreonyladenosine	100001415	209	35157	126974	Nucleotide	Purine Metabolism, Adenine containing	4184	NAMED	UNUYMBPXEFMLNW-HZPYULPISA-N	OC(C)C(C(O)=O)NC(NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=O	N6-carbamoylthreonyladenosine	24719-82-2	141829	HMDB0041623	NA	161466	Neg	M0100001415
phenylacetylglutamine	100001417	209	35126	126960	Peptide	Acetylated Peptides	1204	NAMED	JFLIEFSWGNOPJJ-JTQLQIEISA-N	O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O	phenylacetylglutamine	28047-15-6	270643	HMDB0006344	C04148	92258	Neg	M0100001417
4-hydroxyhippurate	100001423	209	35527	127577	Xenobiotics	Benzoate Metabolism	4491	NAMED	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	O=C(NCC(O)=O)C1=CC=C(O)C=C1	4-hydroxyhippurate	2482-25-9	133104	HMDB0013678	NA	151012	Neg	M0100001423
5,6-dihydrouridine	100001425	209	61833	218435	Nucleotide	Pyrimidine Metabolism, Uracil containing	4242	NAMED	ZPTBLXKRQACLCR-XVFCMESISA-N	OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O	5,6-dihydrouridine	5/4/27	85115	HMDB0000497	NA	94312	Neg	M0100001425
3-(3-amino-3-carboxypropyl)uridine*	100001426	209	62924	220780	Nucleotide	Pyrimidine Metabolism, Uracil containing	4264	NAMED	YXNIEZJFCGTDKV-UHFFFAOYSA-N	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	NA	NA	171198	Neg	M0100001426
1-arachidonylglycerol (20:4)	100001433	209	34397	126918	Lipid	Monoacylglycerol	2881	NAMED	DCPCOKIYJYGMDN-DOFZRALJSA-N	O=C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)OCC(O)CO	1-arachidonylglycerol (20:4)	35474-99-8	4445452	HMDB11578	C13857	160,199,805,282,281	Neg	M0100001433
1-palmitoyl-GPA (16:0)	100001445	209	34428	144736	Lipid	Lysophospholipid	2600	NAMED	YNDYKPRNFWPPFU-GOSISDBHSA-N	OP(OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O)(O)=O	1-palmitoyl-GPA (16:0)	17618-08-5	4925335	HMDB00327	C04036	6419701	Neg	M0100001445
5-methyluridine (ribothymidine)	100001446	209	35136	128207	Nucleotide	Pyrimidine Metabolism, Uracil containing	4244	NAMED	DWRXFEITVBNRMK-JXOAFFINSA-N	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	NA	445408	Neg	M0100001446
isovalerylglycine	100001452	209	35107	126956	Amino Acid	Leucine, Isoleucine and Valine Metabolism	358	NAMED	ZRQXMKMBBMNNQC-UHFFFAOYSA-N	O=C(O)CNC(CC(C)C)=O	isovalerylglycine	16284-60-9	475516	HMDB00678	NA	546304	Neg	M0100001452
N1-methyl-2-pyridone-5-carboxamide	100001468	209	40469	143005	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4344	NAMED	JLQSXXWTCJPCBC-UHFFFAOYSA-N	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	Neg	M0100001468
mead acid (20:3n9)	100001472	209	35174	126980	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1597	NAMED	UNSRRHDPHVZAHH-YOILPLPUSA-N	O=C(O)CCCC=C/C/C=CC/C=CCCCCCCCC	mead acid (20:3n9)	20590-32-3	4471956	HMDB0010378	NA	5312531	Neg	M0100001472
1-docosahexaenoylglycerol (22:6)	100001481	209	35153	128209	Lipid	Monoacylglycerol	2885	NAMED	JWPHORDRFVRZPP-KUBAVDMBSA-N	O=C(OCC(O)CO)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC	1-docosahexaenoylglycerol (22:6)	NA	10477810	HMDB0011587	NA	53480995	Neg	M0100001481
phenol sulfate	100001510	209	32553	143728	Amino Acid	Tyrosine Metabolism	195	NAMED	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	OS(OC1=CC=CC=C1)(=O)=O	phenol sulfate	937-34-8	67018	HMDB0060015	C02180	74426	Neg	M0100001510
hexanoylglycine	100001527	209	35436	128227	Lipid	Fatty Acid Metabolism (Acyl Glycine)	1823	NAMED	UPCKIPHSXMXJOX-UHFFFAOYSA-N	O=C(O)CNC(CCCCC)=O	hexanoylglycine (C6)	24003-67-6	89859	HMDB0000701	NA	99463	Neg	M0100001527
2-hydroxy-3-methylvalerate	100001541	209	36746	128281	Amino Acid	Leucine, Isoleucine and Valine Metabolism	400	NAMED	RILPIWOPNGRASR-UHFFFAOYSA-N	O=C(C(C(CC)C)O)O	2-hydroxy-3-methylvalerate	488-15-3	144317	HMDB0000317	NA	164623	Neg	M0100001541
2-palmitoleoyl-GPC (16:1)*	100001561	209	47118	148450	Lipid	Lysophospholipid	2621	NAMED	GKXPPJQBVCKAGD-DJYGDJEFSA-N	OC[C@](OC(CCCCCCCC/C=CCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O	2-palmitoleoyl-GPC (16:1)*	NA	21403164	HMDB10383	NA	122164832	Neg	M0100001561
2-palmitoyl-GPC (16:0)*	100001562	209	35253	126137	Lipid	Lysophospholipid	2619	NAMED	NEGQHKSYEYVFTD-HSZRJFAPSA-N	OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O	2-palmitoyl-GPC (16:0)*	NA	21403165	HMDB0061702	NA	15061532	Neg	M0100001562
N-acetylcitrulline	100001577	209	48434	155079	Amino Acid	Urea cycle; Arginine and Proline Metabolism	511	NAMED	WMQMIOYQXNRROC-LURJTMIESA-N	OC([C@@H](NC(C)=O)CCCNC(N)=O)=O	N-acetylcitrulline	33965-42-3	571213	HMDB0000856	C15532,C02851	656979	Neg	M0100001577
2-hydroxypalmitate	100001579	209	35675	128275	Lipid	Fatty Acid, Monohydroxy	1986	NAMED	JGHSBPIZNUXPLA-UHFFFAOYSA-N	O=C(O)C(O)CCCCCCCCCCCCCC	2-hydroxypalmitate	764-67-0	83805	HMDB0031057	NA	125,759,649,283,611,000,000	Neg	M0100001579
docosapentaenoate (n6 DPA; 22:5n6)	100001580	209	37478	127695	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1594	NAMED	AVKOENOBFIYBSA-WMPRHZDHSA-N	OC(CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)=O	docosapentaenoate (n6 DPA; 22:5n6)	25182-74-5	4945614	HMDB0001976	C16513	6441454	Neg	M0100001580
phenylpropionylglycine	100001591	209	35434	128225	Xenobiotics	Benzoate Metabolism	4582	NAMED	YEIQSAXUPKPPBN-UHFFFAOYSA-N	O=C(O)CNC(CCC1=CC=CC=C1)=O	phenylpropionylglycine	56613-60-6	134261	HMDB0000860	NA	152323	Neg	M0100001591
hydroquinone sulfate	100001604	209	35322	144222	Xenobiotics	Drug - Topical Agents	5995	NAMED	FPXPQMOQWJZYBL-UHFFFAOYSA-N	OC1=CC=C(C=C1)OS(=O)(O)=O	hydroquinone sulfate	123-31-9	141624	HMDB0240263	C00530	161220	Neg	M0100001604
catechol sulfate	100001605	209	35320	143730	Xenobiotics	Benzoate Metabolism	4520	NAMED	MZPWKJZDOCIALD-UHFFFAOYSA-N	O=S(OC1=C(O)C=CC=C1)(O)=O	catechol sulfate	4918-96-1	2341024	HMDB0059724	NA	3083879	Neg	M0100001605
7alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	100001609	209	36776	128301	Lipid	Sterol	3226	NAMED	SATGKQGFUDXGAX-MYWFJNCASA-N	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	Neg	M0100001609
3beta,7alpha-dihydroxy-5-cholestenoate	100001611	209	36803	143803	Lipid	Sterol	3228	NAMED	GYJSAWZGYQXRBS-GRJZKGIBSA-N	O[C@H]1[C@@]([C@@](CC2)([H])[C@](CC[C@@H]3O)(C)C(C3)=C1)([H])[C@@]4([H])[C@@]2(C)[C@]([C@H](C)CCCC(C)C(O)=O)([H])CC4	3beta,7alpha-dihydroxy-5-cholestenoate	115538-84-6	2338764	HMDB0012454	C17335	3081084	Neg	M0100001611
tetradecanedioate (C14-DC)	100001613	209	35669	128271	Lipid	Fatty Acid, Dicarboxylate	1709	NAMED	HQHCYKULIHKCEB-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCC(O)=O	tetradecanedioate (C14)	821-38-5	12630	HMDB0000872	NA	13185	Neg	M0100001613
hexadecanedioate (C16-DC)	100001614	209	35678	128277	Lipid	Fatty Acid, Dicarboxylate	1713	NAMED	QQHJDPROMQRDLA-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCCC(O)=O	hexadecanedioate (C16)	505-54-4	10027	HMDB0000672	C19615	10459	Neg	M0100001614
octadecanedioate (C18-DC)	100001615	209	36754	128289	Lipid	Fatty Acid, Dicarboxylate	1716	NAMED	BNJOQKFENDDGSC-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCCCCC(O)=O	octadecanedioate (C18)	871-70-5	63283	HMDB0000782	NA	70095	Neg	M0100001615
undecanedioate (C11-DC)	100001617	209	42395	128311	Lipid	Fatty Acid, Dicarboxylate	1701	NAMED	LWBHHRRTOZQPDM-UHFFFAOYSA-N	O=C(O)CCCCCCCCCC(O)=O	undecanedioate (C11-DC)	1852-04-6	15037	HMDB0000888	NA	15816	Neg	M0100001617
3-(3-hydroxyphenyl)propionate	100001624	209	35635	128251	Xenobiotics	Benzoate Metabolism	4593	NAMED	QVWAEZJXDYOKEH-UHFFFAOYSA-N	O=C(CCC1=CC(O)=CC=C1)O	3-(3-hydroxyphenyl)propionate	621-54-5	89	HMDB0000375	C11457	91	Neg	M0100001624
6beta-hydroxylithocholate	100001625	209	36807	127591	Lipid	Secondary Bile Acid Metabolism	3513	NAMED	DGABKXLVXPYZII-RRPBLVJSSA-N	C[C@]1(CC2)[C@](CC[C@@H]1[C@H](C)CCC(O)=O)([H])[C@@](C[C@H]3O)([H])[C@]2([H])[C@](CC4)(C)[C@]3([H])C[C@@H]4O	6beta-hydroxylithocholate	668-49-5	4446909	HMDB0000811	C15515	5283821	Neg	M0100001625
jasmonic acid	100001643	209	35659	152810	Xenobiotics	Food Component/Plant	4969	NAMED	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	O=C(O)C[C@@H](CCC1=O)[C@H]1C/C=CCC	jasmonic acid	77026-92-7	4444606	HMDB0032797	C08491	5281166	Neg	M0100001643
1-arachidonoyl-GPI (20:4)*	100001654	209	34214	142524	Lipid	Lysophospholipid	2749	NAMED	LXUGKKVCSTYZFK-OSKOXSHBSA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O	1-arachidonoyl-GPI (20:4)*	NA	NA	HMDB0061690	NA	121596217	Neg	M0100001654
1-palmitoyl-GPI (16:0)	100001655	209	35305	146820	Lipid	Lysophospholipid	2735	NAMED	UOXRPRZMAROFPH-AQFLIPHUSA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O	1-palmitoyl-GPI (16:0)	NA	NA	HMDB0061695	NA	71296207	Neg	M0100001655
taurolithocholate 3-sulfate	100001658	209	36850	128309	Lipid	Secondary Bile Acid Metabolism	3522	NAMED	HSNPMXROZIQAQD-VUIPEFFGSA-N	C[C@@]([C@]([C@@](CC1)([H])[C@@]2([H])[C@](CC3)(C)[C@]1([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])(CC2)[C@]4([H])[C@H](C)CCC(NCCS(O)(=O)=O)=O	taurolithocholate 3-sulfate	64936-83-0	389078	HMDB0002580	C03642	440071	Neg	M0100001658
N6-succinyladenosine	100001664	209	48130	151119	Nucleotide	Purine Metabolism, Adenine containing	4194	NAMED	VKGZCEJTCKHMRL-UHFFFAOYSA-N	OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32	N6-succinyladenosine	4542-23-8	NA	HMDB0000912	NA	165243	Neg	M0100001664
N6-acetyllysine	100001734	209	36752	128287	Amino Acid	Lysine Metabolism	109	NAMED	DTERQYGMUDWYAZ-ZETCQYMHSA-N	N[C@@H](CCCCNC(C)=O)C(O)=O	N6-acetyllysine	692-04-6	83801	HMDB0000206	C02727	92832	Neg	M0100001734
dihomo-linolenate (20:3n3 or n6)	100001739	209	35718	143707	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1590	NAMED	AHANXAKGNAKFSK-PDBXOOCHSA-N	CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O	dihomolinolenate (20:3n3 or 3n6)	17046-59-2	4471954	HMDB0002925	C03242	5280581	Neg	M0100001739
4-vinylphenol sulfate	100001755	209	36098	144223	Xenobiotics	Benzoate Metabolism	4547	NAMED	IETVQHUKTKKBFF-UHFFFAOYSA-N	O=S(OC1=CC=C(C=C)C=C1)(O)=O	4-vinylphenol sulfate	2628-17-3	4932200	HMDB0062775	C05627	6426766	Neg	M0100001755
4-ethylphenylsulfate	100001756	209	36099	144224	Xenobiotics	Benzoate Metabolism	4545	NAMED	DWZGLEPNCRFCEP-UHFFFAOYSA-N	O=S(OC1=CC=C(CC)C=C1)(O)=O	4-ethylphenyl sulfate	123-07-9	NA	HMDB0062551	C13637	20822574	Neg	M0100001756
thymol sulfate	100001757	209	36095	144225	Xenobiotics	Food Component/Plant	5100	NAMED	NODSEPOUFZPJEQ-UHFFFAOYSA-N	CC(C)C1=CC=C(C)C=C1OS(=O)(O)=O	thymol sulfate	89-83-8	10709958	HMDB0062720	C09908	12456386	Neg	M0100001757
pyrraline	100001767	209	48428	155071	Xenobiotics	Food Component/Plant	5140	NAMED	VTYFITADLSVOAS-UHFFFAOYSA-N	NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO	pyrraline	74509-14-1	19980286	HMDB0033143	C21013	14274616	Neg	M0100001767
1-oleoyl-GPI (18:1)	100001777	209	36602	146821	Lipid	Lysophospholipid	2741	NAMED	UGDOFRYHDCDVHD-JCASDCETSA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O	1-oleoyl-GPI (18:1)	NA	NA	HMDB0061693	NA	86289645	Neg	M0100001777
1-linoleoyl-GPI (18:2)*	100001778	209	36594	146822	Lipid	Lysophospholipid	2743	NAMED	SAHCQBPGXQFTRA-WNOZMNFTSA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O	1-linoleoyl-GPI* (18:2)*	NA	NA	HMDB0240597	NA	11124828	Neg	M0100001778
1-palmitoleoyl-GPE (16:1)*	100001784	209	34565	149856	Lipid	Lysophospholipid	2682	NAMED	DSOWUEHXZJUNID-FPLPWBNLSA-N	O=P(OCCN)(O)OCC(O)COC(CCCCCCC/C=CCCCCCC)=O	1-palmitoleoyl-GPE (16:1)*	NA	NA	HMDB0011474	NA	53480923	Neg	M0100001784
o-cresol sulfate	100001806	209	36845	143732	Xenobiotics	Benzoate Metabolism	4581	NAMED	CYGSXDXRHXMAOV-UHFFFAOYSA-N	O=S(OC1=CC=CC=C1C)(O)=O	o-cresol sulfate	NA	9790277	HMDB0011635	NA	11615528	Neg	M0100001806
4-allylphenol sulfate	100001868	209	37181	144354	Xenobiotics	Food Component/Plant	5111	NAMED	KFDHKOFCRYUXLA-UHFFFAOYSA-N	C=CCC1=CC=C(OS(=O)(O)=O)C=C1	4-allylphenol sulfate	NA	NA	NA	NA	66633409	Neg	M0100001868
taurocholenate sulfate*	100001990	209	32807	142566	Lipid	Secondary Bile Acid Metabolism	3556	NAMED	OEDITLKCLMKBOM-UHFFFAOYSA-N	O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCCS(=O)(O)=O)=O)C)=C1)(O)=O	taurocholenate sulfate*	NA	NA	NA	NA	NA	Neg	M0100001990
4-hydroxycoumarin	100002049	209	37445	151041	Xenobiotics	Drug - Cardiovascular	5685	NAMED	VXIXUWQIVKSKSA-UHFFFAOYSA-N	OC(C1=CC=CC=C1O2)=CC2=O	4-hydroxycoumarin	1076-38-6	10254753	NA	C20414	54682930	Neg	M0100002049
1-docosahexaenoyl-GPE (22:6)*	100002060	209	44633	142529	Lipid	Lysophospholipid	2715	NAMED	XEVRBOQZSXWGQO-FJXNLOIUSA-N	NCCOP(OC[C@](O)([H])COC(CCC=C/C/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)(O)=O	1-docosahexaenoyl-GPE (22:6)*	NA	NA	NA	NA	NA	Neg	M0100002060
gamma-CEHC	100002094	209	44876	127733	Cofactors and Vitamins	Tocopherol Metabolism	4389	NAMED	VMJQLPNCUPGMNQ-UHFFFAOYSA-N	OC1=C(C)C(C)=C(OC(C)(CCC(O)=O)CC2)C2=C1	gamma-CEHC	178167-75-4	117455	HMDB0001931	NA	133098	Neg	M0100002094
N-acetyl-beta-alanine	100002102	209	37432	127667	Nucleotide	Pyrimidine Metabolism, Uracil containing	4261	NAMED	LJLLAWRMBZNPMO-UHFFFAOYSA-N	CC(NCCC(O)=O)=O	N-acetyl-beta-alanine	3025-95-4	68881	HMDB0061880	C01073	76406	Neg	M0100002102
3-hydroxyhippurate	100002122	209	39600	141918	Xenobiotics	Benzoate Metabolism	4489	NAMED	XDOFWFNMYJRHEW-UHFFFAOYSA-N	O=C(C1=CC=CC(O)=C1)NCC(O)=O	3-hydroxyhippurate	1637-75-8	396603	HMDB0006116	NA	450268	Neg	M0100002122
12-HETE	100002167	209	37536	143754	Lipid	Eicosanoid	2159	NAMED	ZNHVWPKMFKADKW-VXBMJZGYSA-N	OC(CCC/C=CCC=C/C=C/C(C/C=CCCCCC)O)=O	12-HETE	73837-14-6,71030-37-0	21509475	HMDB0006111	C14777	5283155	Neg	M0100002167
1-margaroyl-GPE (17:0)*	100002171	209	37419	144194	Lipid	Lysophospholipid	2686	NAMED	RVNBVQKDPQVSOY-NRFANRHFSA-N	O=P(OCCN)(O)OC[C@@H](O)COC(CCCCCCCCCCCCCCCC)=O	1-margaroyl-GPE (17:0)*	NA	NA	HMDB0061691	NA	52925149	Neg	M0100002171
indole-3-carboxylate	100002185	209	38116	127709	Amino Acid	Tryptophan Metabolism	321	NAMED	KMAKOBLIOCQGJP-UHFFFAOYSA-N	O=C(C1=CNC2=C1C=CC=C2)O	indole-3-carboxylate	771-50-6	NA	HMDB0003320	C19837	69867	Neg	M0100002185
13-HODE + 9-HODE	100002196	209	37752	145686	Lipid	Fatty Acid, Monohydroxy	2032	NAMED	HNICUWMFWZBIFP-IRQZEAMPSA-N	OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O	13-HODE + 9-HODE	NA	NA	HMDB0004670,HMDB0004667	C14767,C14762	53,128,305,282,945,100,000,000,000,000,000	Neg	M0100002196
alpha-CEHC	100002206	209	48188	153115	Cofactors and Vitamins	Tocopherol Metabolism	4395	NAMED	AXODOWFEFKOVSH-UHFFFAOYSA-N	OC1=C(C)C(C)=C(OC(C)(CCC(O)=O)CC2)C2=C1C	alpha-CEHC	4072-32-6	8119154	HMDB0001518	NA	9943542	Neg	M0100002206
cinnamoylglycine	100002253	209	38637	141886	Xenobiotics	Food Component/Plant	4875	NAMED	YAADMLWHGMUGQL-VOTSOKGWSA-N	O=C(NCC(O)=O)/C=C/C1=CC=CC=C1	cinnamoylglycine	16534-24-0	618829	HMDB0011621	NA	709625	Neg	M0100002253
(12 or 13)-methylmyristate (a15:0 or i15:0)	100002344	209	38293	141840	Lipid	Fatty Acid, Branched	1655	NAMED	ZOCYQVNGROEVLU-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCC(O)=O	(12 or 13)-methylmyristate (a15:0 or i15:0)	2485-71-4	133106	HMDB0061707	NA	151014	Neg	M0100002344
(16 or 17)-methylstearate (a19:0 or i19:0)	100002356	209	38296	141846	Lipid	Fatty Acid, Branched	1666	NAMED	YETXGSGCWODRAA-UHFFFAOYSA-N	OC(CCCCCCCCCCCCCCCC(C)C)=O	(16 or 17)-methylstearate (a19:0 or i19:0)	2724-59-6	2340933	HMDB0037397	NA	3083779	Neg	M0100002356
2-arachidonoyl-GPI (20:4)*	100002470	209	38077	149698	Lipid	Lysophospholipid	2750	NAMED	OJFNCVWSQAZLNM-WQHTYANMSA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(O[C@](COC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(CO)[H])=O)([C@]1(O)[H])[H])O	2-arachidonoyl-GPI (20:4)*	NA	NA	NA	NA	NA	Neg	M0100002470
sulfate*	100002528	209	46960	148213	Xenobiotics	Chemical	6117	NAMED	QAOWNCQODCNURD-UHFFFAOYSA-N	OS(O)(=O)=O	sulfate*	14808-79-8	1086	HMDB01448	C00059	5152822	Neg	M0100002528
S-methylcysteine	100002749	209	39592	141914	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	463	NAMED	IDIDJDIHTAOVLG-VKHMYHEASA-N	OC([C@H](CSC)N)=O	S-methylcysteine	1187-84-4	22826	HMDB0002108	NA	24,417,705,817,488,100	Neg	M0100002749
11-dehydrocorticosterone	100002781	209	39779	141940	Lipid	Corticosteroids	3321	NAMED	FUFLCEKSBBHCMO-IWBQTIMDSA-N	O=C(C1[C@@]2(C)CC([C@]([C@@]([C@]2([H])CC1)([H])CC3)([H])[C@@](C3=C4)(C)CCC4=O)=O)CO	11-dehydrocorticosterone	72-23-1	NA	HMDB0004029	C05490	6290	Neg	M0100002781
cis-4-decenoate (10:1n6)*	100002796	209	62873	220667	Lipid	Medium Chain Fatty Acid	1513	NAMED	XKZKQTCECFWKBN-SREVYHEPSA-N	OC(CCC=C/CCCCC)=O	cis-4-decenoate (10:1n6)*	505-90-8	4471776	HMDB0004980	NA	5282726	Neg	M0100002796
1-(1-enyl-palmitoyl)-GPC (P-16:0)*	100002875	209	52474	165163	Lipid	Lysoplasmalogen	2852	NAMED	HTZINLFNXLXRBC-CQLBIITFSA-N	CCCCCCCCCCCCCC/C=COC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O	1-(1-enyl-palmitoyl)-GPC (P-16:0)*	NA	9093054	HMDB0010407	NA	10917802	Neg	M0100002875
tauroursodeoxycholate	100002912	209	39378	143716	Lipid	Secondary Bile Acid Metabolism	3538	NAMED	BHTRKEVKTKCXOH-BWIGJTJCSA-N	O=C(NCCS(=O)(O)=O)CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C	tauroursodeoxycholate	14605-22-2	24539842	HMDB0000874	NA	9848818	Neg	M0100002912
ursocholate	100002913	209	57573	212122	Lipid	Secondary Bile Acid Metabolism	3566	NAMED	BHQCQFFYRZLCQQ-QQODLWJBSA-N	C[C@@]12[C@](CCC2[C@H](C)CCC(O)=O)([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]1O	ursocholate	2955-27-3	NA	HMDB0000917	C17644	122340	Neg	M0100002913
(14 or 15)-methylpalmitate (a17:0 or i17:0)	100002945	209	38768	143701	Lipid	Fatty Acid, Branched	1660	NAMED	IIUXHTGBZYEGHI-UHFFFAOYSA-N	CC(CCCCCCCCCCCCCC(O)=O)C	(14 or 15)-methylpalmitate (a17:0 or i17:0)	NA	NA	HMDB0061859	C16995	818,117,903,417	Neg	M0100002945
eicosanedioate (C20-DC)	100002951	209	39831	141952	Lipid	Fatty Acid, Dicarboxylate	1720	NAMED	JJOJFIHJIRWASH-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCCCCCCC(O)=O	eicosanedioate (C20-DC)	2424-92-2	68030	NA	NA	75502	Neg	M0100002951
docosadioate (C22-DC)	100002952	209	39837	141956	Lipid	Fatty Acid, Dicarboxylate	1722	NAMED	DGXRZJSPDXZJFG-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCCCCCCCCC(O)=O	docosadioate (C22-DC)	505-56-6	214170	NA	C14240	7641	Neg	M0100002952
16-hydroxypalmitate	100002953	209	39609	141922	Lipid	Fatty Acid, Monohydroxy	2028	NAMED	UGAGPNKCDRTDHP-UHFFFAOYSA-N	OC(CCCCCCCCCCCCCCCO)=O	16-hydroxypalmitate	506-13-8	10034	HMDB0006294	C18218	10466	Neg	M0100002953
2-stearoyl-GPI (18:0)*	100003008	209	39223	149867	Lipid	Lysophospholipid	2740	NAMED	GRWOGFDNIAYTPK-DTNGDMSLSA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(O[C@](COC(CCCCCCCCCCCCCCCCC)=O)(CO)[H])=O)([C@]1(O)[H])[H])O	2-stearoyl-GPI (18:0)*	NA	NA	HMDB0061704	NA	131770413	Neg	M0100003008
alpha-CEHC glucuronide*	100003101	209	39346	144302	Cofactors and Vitamins	Tocopherol Metabolism	4391	NAMED	MWDYOFPRWKTECC-UHFFFAOYSA-N	OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2C)O1)=O	alpha-CEHC glucuronide*	477200-36-5	NA	HMDB0062445	NA	134819285	Neg	M0100003101
N-oleoyltaurine	100003119	209	39732	143757	Lipid	Endocannabinoid	2190	NAMED	KOGRJTUIKPMZEJ-KTKRTIGZSA-N	O=C(CCCCCCC/C=CCCCCCCCC)NCCS(O)(=O)=O	N-oleoyltaurine	52514-04-2	4941625	NA	NA	6437033	Neg	M0100003119
N-palmitoyltaurine	100003239	209	39835	141954	Lipid	Endocannabinoid	2192	NAMED	LPDJCYFKKSLKRO-UHFFFAOYSA-N	O=C(NCCS(=O)(O)=O)CCCCCCCCCCCCCCC	N-palmitoyltaurine	83982-06-3	14435932	NA	NA	14504290	Neg	M0100003239
N-stearoyltaurine	100003240	209	39730	143759	Lipid	Endocannabinoid	2191	NAMED	LMIJIHJZVURGQK-UHFFFAOYSA-N	O=C(CCCCCCCCCCCCCCCCC)NCCS(=O)(O)=O	N-stearoyltaurine	63155-80-6	147194	NA	NA	168274	Neg	M0100003240
beta-citrylglutamate	100003271	209	54923	208316	Amino Acid	Glutamate Metabolism	58	NAMED	GAQNUGISBQJMKO-UHFFFAOYSA-N	OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O	beta-citrylglutamate	73590-26-8	19992713	NA	C20775	189741	Neg	M0100003271
equol sulfate	100003429	209	40478	143877	Xenobiotics	Food Component/Plant	4914	NAMED	UXOJWGSGKUYMIA-UHFFFAOYSA-N	OC1=CC(OC2)=C(C=C1)CC2C3=CC=C(OS(=O)(O)=O)C=C3	equol sulfate	NA	23936050	NA	NA	NA	Neg	M0100003429
dihydroferulate	100003432	209	40481	143017	Xenobiotics	Food Component/Plant	4901	NAMED	BOLQJTPHPSDZHR-UHFFFAOYSA-N	O=C(CCC1=CC=C(O)C(OC)=C1)O	dihydroferulate	1135-23-5	13701	HMDB0062121	NA	14340	Neg	M0100003432
N-palmitoylglycine	100003686	209	42092	143937	Lipid	Fatty Acid Metabolism (Acyl Glycine)	1841	NAMED	KVTFEOAKFFQCCX-UHFFFAOYSA-N	O=C(CCCCCCCCCCCCCCC)NCC(O)=O	N-palmitoylglycine	2441-41-0	133100	HMDB0013034	NA	151008	Neg	M0100003686
glycohyodeoxycholate	100003868	209	43501	151113	Lipid	Secondary Bile Acid Metabolism	3550	NAMED	SPOIYSFQOFYOFZ-BRDORRHWSA-N	O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)CC[C@H]3[C@H]([C@@H]2CC1)C[C@@H]([C@@H]4C[C@@H](CC[C@]34C)O)O)C)=O)O	glycohyodeoxycholate	13042-33-6	102648	NA	NA	114611	Neg	M0100003868
taurohyodeoxycholic acid	100003869	209	43588	145259	Lipid	Secondary Bile Acid Metabolism	3549	NAMED	HMXPOCDLAFAFNT-BHYUGXBJSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)CCC(NCCS(=O)(O)=O)=O	taurohyodeoxycholic acid	38411-85-7	106373	HMDB0000874	NA	12443252	Neg	M0100003869
equol glucuronide	100003895	209	41948	151109	Xenobiotics	Food Component/Plant	4913	NAMED	XDPLKWRSVXUQBN-WKXGUSGUSA-N	OC1=CC=C(C2CC3=C(C=C(C=C3)O[C@H]4[C@@H](O)[C@@H](O)[C@H](O)C(C(O)=O)O4)OC2)C=C1	equol glucuronide	NA	NA	NA	NA	46781484	Neg	M0100003895
2-stearoyl-GPE (18:0)*	100003901	209	41220	142786	Lipid	Lysophospholipid	2688	NAMED	KIHAGWUUUHJRMS-JOCHJYFZSA-N	OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O	2-stearoyl-GPE (18:0)*	NA	24769218	HMDB0011129	NA	9,065,845,353,480,660	Neg	M0100003901
tauro-alpha-muricholate	100004064	209	42605	143957	Lipid	Primary Bile Acid Metabolism	3485	NAMED	XSOLDPYUICCHJX-PTKAHPSKSA-N	O[C@H]1C(C2[C@](CC[C@H]3O)(C)C(C3)[C@@H]1O)C4[C@@](CC2)(C)C(C(C)CCC(NCCS(O)(=O)=O)=O)CC4	tauro-alpha-muricholate	NA	NA	HMDB0000932	NA	101657566	Neg	M0100004064
taurohyocholate*	100004084	209	42603	219576	Lipid	Secondary Bile Acid Metabolism	3547	NAMED	XSOLDPYUICCHJX-QZWOQUDZSA-N	O[C@H]1C(C2[C@](CC[C@H]3O)(C)C(C3)[C@H]1O)C4[C@@](CC2)(C)C([C@H](C)CCC(NCCS(O)(=O)=O)=O)CC4	taurohyocholate*	NA	NA	HMDB0011637	C15516	11954195	Neg	M0100004084
2-hydroxydecanoate	100004089	209	42489	144357	Lipid	Fatty Acid, Monohydroxy	1980	NAMED	GHPVDCPCKSNJDR-UHFFFAOYSA-N	OC(C(O)=O)CCCCCCCC	2-hydroxydecanoate	5393-81-7	20195	HMDB0094656	NA	21488	Neg	M0100004089
4-methylcatechol sulfate	100004111	209	46146	144253	Xenobiotics	Benzoate Metabolism	4527	NAMED	NCOMUGOPQPRVSE-UHFFFAOYSA-N	OC1=CC(C)=CC=C1OS(O)(=O)=O	4-methylcatechol sulfate	NA	NA	HMDB0240459	NA	54104170	Neg	M0100004111
guaiacol sulfate	100004208	209	46111	143736	Xenobiotics	Benzoate Metabolism	4523	NAMED	AQTYXAPIHMXAAV-UHFFFAOYSA-N	COC1=C(OS(O)(=O)=O)C=CC=C1	guaiacol sulfate	NA	21078	HMDB0060013	NA	22473	Neg	M0100004208
gamma-CEHC glucuronide*	100004243	209	42381	144301	Cofactors and Vitamins	Tocopherol Metabolism	4390	NAMED	NOZSTAZEOBPSBY-UHFFFAOYSA-N	OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2)O1)=O	gamma-CEHC glucuronide*	NA	NA	NA	NA	121596235	Neg	M0100004243
2,8-quinolinediol sulfate	100004321	209	48691	207569	Xenobiotics	Food Component/Plant	4799	NAMED	ZLYUIVZAQHFCNP-UHFFFAOYSA-N	O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1	2,8-quinolinediol sulfate	NA	NA	HMDB0240658	NA	NA	Neg	M0100004321
2-aminophenol sulfate	100004322	209	43266	143737	Xenobiotics	Food Component/Plant	5273	NAMED	VSTZVCJQGSLNLL-UHFFFAOYSA-N	NC1=CC=CC=C1OS(O)(=O)=O	2-aminophenol sulfate	NA	158022	HMDB0061116	NA	181670	Neg	M0100004322
1-stearoyl-GPS (18:0)*	100004327	209	45966	148646	Lipid	Lysophospholipid	2720	NAMED	ZPDQFUYPBVXUKS-KEKNWZKVSA-N	O=P(O)(OCC(O)COC(CCCCCCCCCCCCCCCCC)=O)OC[C@@H](C(O)=O)N	1-stearoyl-GPS (18:0)*	NA	7826051	HMDB0061698	NA	74819135	Neg	M0100004327
4-hydroxyphenylacetylglycine	100004418	209	43525	150397	Peptide	Acetylated Peptides	1208	NAMED	CPPDWYIPKSSNNM-UHFFFAOYSA-N	O=C(CC(C=C1)=CC=C1O)N([H])CC(O)=O	4-hydroxyphenylacetylglycine	28116-23-6	389604	HMDB0000735	C05596	440732	Neg	M0100004418
1-arachidonoyl-GPA (20:4)	100004442	209	46325	145271	Lipid	Lysophospholipid	2610	NAMED	XBFQFMCUPHZKTI-DOFZRALJSA-N	CCCCCC=C/C/C=CC/C=CC/C=CCCCC(OCC(O)COP(O)(O)=O)=O	1-arachidonoyl-GPA (20:4)	799268-65-8	NA	HMDB0062312	NA	42607498	Neg	M0100004442
6-oxopiperidine-2-carboxylate	100004499	209	43231	143979	Amino Acid	Lysine Metabolism	135	NAMED	FZXCPFJMYOQZCA-UHFFFAOYSA-N	OC(C1CCCC(N1)=O)=O	6-oxopiperidine-2-carboxylate	34622-39-4	2282737	HMDB0061705	NA	3014237	Neg	M0100004499
N-delta-acetylornithine	100004523	209	43249	124707	Amino Acid	Urea cycle; Arginine and Proline Metabolism	515	NAMED	SRXKAYJJGAAOBP-UHFFFAOYSA-N	CC(NCCCC(N)C(O)=O)=O	N-delta-acetylornithine	NA	8096135	HMDB0003357	C00437	9920500	Neg	M0100004523
1-eicosapentaenoyl-GPE (20:5)*	100004552	209	47888	149863	Lipid	Lysophospholipid	2706	NAMED	KCWGBXXAJHVZNN-YAWQMZOFSA-N	O=C(CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)OC[C@@](O)([H])COP(OCCN)(O)=O	1-eicosapentaenoyl-GPE (20:5)*	NA	NA	HMDB0011489	NA	53480938	Neg	M0100004552
S-(3-hydroxypropyl)mercapturic acid (HPMA)	100004568	209	44552	144009	Xenobiotics	Chemical	6169	NAMED	FMWPQZPFBAHHMB-UHFFFAOYSA-N	OC(C(CSCCCO)NC(C)=O)=O	S-(3-hydroxypropyl)mercapturic acid (HPMA)	23127-40-4	2616726	NA	NA	119083	Neg	M0100004568
N2,N5-diacetylornithine	100004575	209	43591	153118	Amino Acid	Urea cycle; Arginine and Proline Metabolism	517	NAMED	XUYANFPPYJSBPU-UHFFFAOYSA-N	OC(C(CCCNC(C)=O)N([H])C(C)=O)=O	N2,N5-diacetylornithine	39825-23-5	8573834	HMDB0240345	NA	65977	Neg	M0100004575
1-linoleoyl-GPS (18:2)*	100004606	209	43676	149869	Lipid	Lysophospholipid	2723	NAMED	GPCWGPPYPPUKIJ-VNLYIJPESA-N	O=P(O)(OCC(O)COC(CCCCCCCCCC/C=C/C/C=C/CC)=O)OC[C@@H](C(O)=O)N	1-linoleoyl-GPS (18:2)*	NA	NA	NA	NA	NA	Neg	M0100004606
1-dihomo-linolenoyl-GPE (20:3n3 or 6)*	100005371	209	44630	142531	Lipid	Lysophospholipid	2701	NAMED	RNWSKZCVPICGIX-DQXFYRDTSA-N	O=C(CCCCCC/C=CC/C=CC/C=CCCCCC)OC[C@@](O)([H])COP(OCCN)(O)=O	1-dihomo-linolenoyl-GPE (20:3n3 or 6)*	NA	NA	HMDB0011514,HMDB0011516	NA	NA	Neg	M0100005371
1-(1-enyl-oleoyl)-GPE (P-18:1)*	100005372	209	44621	146825	Lipid	Lysoplasmalogen	2855	NAMED	URGVIWXYPWWBQO-ZCJATDNESA-N	O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCC/C=C/CCCCCCCC	1-(1-enyl-oleoyl)-GPE (P-18:1)*	NA	NA	NA	NA	NA	Neg	M0100005372
O-sulfo-tyrosine	100005384	209	45413	143779	Xenobiotics	Chemical	6120	NAMED	CIQHWLTYGMYQQR-QMMMGPOBSA-N	OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O	O-sulfo-tyrosine	NA	448617	HMDB0155722	NA	514186	Neg	M0100005384
ferulic acid 4-sulfate	100005389	209	47114	149387	Xenobiotics	Food Component/Plant	4923	NAMED	PZPATWACAAOHTJ-HWKANZROSA-N	COC1=C(OS(O)(=O)=O)C=CC(/C=C/C(O)=O)=C1	ferulic acid 4-sulfate	86321-29-1	4878542	HMDB0029200	NA	6305574	Neg	M0100005389
3-(3-hydroxyphenyl)propionate sulfate	100005391	209	45415	153117	Xenobiotics	Benzoate Metabolism	4590	NAMED	IQWLPDPKVFZEOK-UHFFFAOYSA-N	OS(OC1=CC=CC(CCC(O)=O)=C1)(=O)=O	3-(3-hydroxyphenyl)propionate sulfate	86321-32-6	162993	HMDB0094710	NA	187488	Neg	M0100005391
N-acetyltaurine	100005466	209	48187	153116	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	479	NAMED	CXJAAWRLVGAKDV-UHFFFAOYSA-N	O=S(CCNC(C)=O)(O)=O	N-acetyltaurine	NA	140553	HMDB0240253	NA	159864	Neg	M0100005466
1-oleoyl-GPG (18:1)*	100005716	209	45968	144192	Lipid	Lysophospholipid	2731	NAMED	FQQQKGAFQIIGLQ-VYFUBJQISA-N	O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O	1-oleoyl-GPG (18:1)*	NA	34999689	HMDB0240602	NA	NA	Neg	M0100005716
1-palmitoyl-GPG (16:0)*	100005717	209	45970	144193	Lipid	Lysophospholipid	2726	NAMED	BVJSKAUUFXBDOB-UHFFFAOYSA-N	O=P(OCC(O)CO)(O)OCC(O)COC(CCCCCCCCCCCCCCC)=O	1-palmitoyl-GPG (16:0)*	NA	2548639	HMDB0240601	NA	3300276	Neg	M0100005717
N-linoleoyltaurine*	100005814	209	61826	218246	Lipid	Endocannabinoid	2195	NAMED	YIWODQVLEDDQSF-HZJYTTRNSA-N	CCCCC/C=CC/C=CCCCCCCCC(NCCS(=O)(O)=O)=O	N-linoleoyltaurine*	NA	NA	NA	NA	52922081	Neg	M0100005814
methyl glucopyranoside (alpha + beta)	100005864	209	46144	144231	Xenobiotics	Food Component/Plant	5113	NAMED	HOVAGTYPODGVJG-ZFYZTMLRSA-N	O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O	methyl glucopyranoside (alpha + beta)	NA	NA	HMDB0029965	NA	44,523,830,367,432,100	Neg	M0100005864
alpha-CEHC sulfate	100005972	209	47666	153114	Cofactors and Vitamins	Tocopherol Metabolism	4392	NAMED	ZQMMTPNJGWUHCB-UHFFFAOYSA-N	CC1=C(OS(O)(=O)=O)C(C)=C2C(OC(C)(CCC(O)=O)CC2)=C1C	alpha-CEHC sulfate	NA	NA	NA	NA	NA	Neg	M0100005972
3-hydroxycinnamate sulfate	100006094	209	48409	155065	Xenobiotics	Food Component/Plant	5153	NAMED	YPXHXDXMTWPQTO-SNAWJCMRSA-N	O=C(/C=C/C1=CC=CC(OS(=O)(O)=O)=C1)O	3-hydroxycinnamate sulfate	86321-30-4	4947175	NA	NA	6443141	Neg	M0100006094
4-hydroxycinnamate sulfate	100006095	209	48410	160464	Amino Acid	Tyrosine Metabolism	235	NAMED	OYDCCWNLILCHDJ-ZZXKWVIFSA-N	O=C(O[H])/C=C/C1=CC=C(OS(=O)(O)=O)C=C1	4-hydroxycinnamate sulfate	308338-96-7	4797737	NA	NA	6070438	Neg	M0100006095
3-hydroxypyridine sulfate	100006098	209	48448	155087	Xenobiotics	Chemical	6252	NAMED	BDERIBJTVYFANV-UHFFFAOYSA-N	O=S(OC1=CC=CN=C1)(O)=O	3-hydroxypyridine sulfate	1955-23-3	16232314	NA	NA	NA	Neg	M0100006098
3-hydroxyindolin-2-one sulfate	100006103	209	48419	155067	Xenobiotics	Food Component/Plant	4815	NAMED	HLYCAHONCGGOOJ-UHFFFAOYSA-N	O=C(N1)C(OS(=O)(O)=O)C2=C1C=CC=C2	3-hydroxyindolin-2-one sulfate	NA	NA	NA	NA	NA	Neg	M0100006103
maltol sulfate	100006106	209	48696	222424	Xenobiotics	Food Component/Plant	4651	NAMED	PVWYGTJERKKPRW-UHFFFAOYSA-N	O=C1C=COC(C)=C1OS(=O)(O)=O	maltol sulfate	NA	NA	NA	NA	NA	Neg	M0100006106
methyl-4-hydroxybenzoate sulfate	100006116	209	48429	155073	Xenobiotics	Benzoate Metabolism	4566	NAMED	IBEAHXYYSZWGED-UHFFFAOYSA-N	O=C(OC)C1=CC=C(OS(=O)(O)=O)C=C1	methyl-4-hydroxybenzoate sulfate	NA	NA	HMDB0041646	NA	10657183	Neg	M0100006116
N-acetylpyrraline	100006120	209	48438	165701	Xenobiotics	Food Component/Plant	5150	NAMED	KHSGXBFYCSMNPA-UHFFFAOYSA-N	O=C(O)C(NC(C)=O)CCCCN1C(C=O)=CC=C1CO	N-acetylpyrraline	NA	NA	NA	C01227	NA	Neg	M0100006120
N-acetylhistamine	100006123	209	48679	160477	Amino Acid	Histidine Metabolism	103	NAMED	XJWPISBUKWZALE-UHFFFAOYSA-N	O=C(C)NCCC1=CNC=N1	N-acetylhistamine	673-49-4	62805	HMDB0013253	C05135	69602	Neg	M0100006123
N2,N6-diacetyllysine	100006124	209	48455	155093	Amino Acid	Lysine Metabolism	113	NAMED	ZHZUEHHBTYJTKY-UHFFFAOYSA-N	CC(NCCCCC(NC(C)=O)C(O)=O)=O	N2,N6-diacetyllysine	499-86-5	82921	NA	NA	91827	Neg	M0100006124
vanillactate	100006129	209	54910	208290	Amino Acid	Tyrosine Metabolism	206	NAMED	SVYIZYRTOYHQRE-UHFFFAOYSA-N	OC1=C(OC)C=C(CC(C(O)=O)O)C=C1	vanillactate	2475-56-1	141152	HMDB0000913	NA	160637	Neg	M0100006129
pregnanolone/allopregnanolone sulfate	100006173	209	48394	154288	Lipid	Progestin Steroids	3308	NAMED	MENQCIVHHONJLU-GQCBXAOTSA-N	C[C@]12C(C3CC[C@@]4(C[C@@H](CC[C@@]4(C3CC2)C)OS(=O)(O)=O)[H])CCC1C(C)=O	pregnanolone/allopregnanolone sulfate	NA	NA	HMDB0240591,HMDB0062782	C05480	31,402,129,699,967	Neg	M0100006173
2-acetamidophenol sulfate	100006190	209	48580	155103	Xenobiotics	Food Component/Plant	5272	NAMED	JCVGTUVGDOWZJE-UHFFFAOYSA-N	CC(NC(C=CC=C1)=C1OS(=O)(O)=O)=O	2-acetamidophenol sulfate	40712-60-5	158023	NA	NA	181671	Neg	M0100006190
p-cresol glucuronide*	100006191	209	48841	155015	Amino Acid	Tyrosine Metabolism	230	NAMED	JPAUCQAJHLSMQW-XPORZQOISA-N	O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C)C=C2	p-cresol glucuronide*	17680-99-8	135751	HMDB0011686	NA	154035	Neg	M0100006191
benzyl alcohol glucuronide	100006253	209	48781	155137	Xenobiotics	Food Component/Plant	5149	NAMED	UDTQUOJQGJBORK-XPORZQOISA-N	O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OCC2=CC=CC=C2	benzyl alcohol glucuronide	2/9/85	7971563	NA	NA	9795797	Neg	M0100006253
6-hydroxyindole sulfate	100006260	209	48698	166006	Xenobiotics	Chemical	6266	NAMED	QRHHXPIYYXPEMG-UHFFFAOYSA-N	O=S(OC1=CC=C2C=CNC2=C1)(O)=O	6-hydroxyindole sulfate	NA	NA	HMDB0000682	NA	122198196	Neg	M0100006260
daidzein sulfate (1)	100006362	209	48727	155109	Xenobiotics	Food Component/Plant	5151	NAMED	CQRHJEVIKOKQMO-UHFFFAOYSA-N	OC1=CC2=C(C=C1)C(C(C3=CC=C(C=C3)OS(=O)(O)=O)=CO2)=O	daidzein sulfate (1)	NA	NA	NA	NA	12114465	Neg	M0100006362
daidzein sulfate (2)	100006363	209	48728	155111	Xenobiotics	Food Component/Plant	5143	NAMED	CQRHJEVIKOKQMO-UHFFFAOYSA-N	OC1=CC2=C(C(C(C3=CC=C(OS(=O)(O)=O)C=C3)=CO2)=O)C=C1	daidzein sulfate (2)	NA	NA	NA	NA	12114465	Neg	M0100006363
3-hydroxyhexanoate	100006367	209	53230	179135	Lipid	Fatty Acid, Monohydroxy	1997	NAMED	HPMGFDVTYHWBAG-UHFFFAOYSA-N	CCCC(O)CC(O)=O	3-hydroxyhexanoate	10191-24-9	133518	HMDB0061652,HMDB0010718	NA	151492	Neg	M0100006367
3beta-hydroxy-5-cholestenoate	100006370	209	54805	207701	Lipid	Sterol	3229	NAMED	WVXOMPRLWLXFAP-AMQKJUDNSA-N	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O)C4)CCCC(C(O)=O)C	3beta-hydroxy-5-cholestenoate	6561-58-6	NA	HMDB0012453	C17333	165511	Neg	M0100006370
1,2,3-benzenetriol sulfate (2)	100006374	209	48762	155125	Xenobiotics	Chemical	6249	NAMED	NGVLEQPKHLWZLN-UHFFFAOYSA-N	OC1=C(O)C(OS(=O)(O)=O)=CC=C1	1,2,3-benzenetriol sulfate (2)	NA	NA	HMDB0060018,HMDB0060016	NA	9,201,366,254,110,620	Neg	M0100006374
3-methoxycatechol sulfate (2)	100006376	209	48752	155119	Xenobiotics	Benzoate Metabolism	4564	NAMED	NTXOJWKIHIOUQN-UHFFFAOYSA-N	OC1=C(OC)C=CC=C1OS(=O)(O)=O	3-methoxycatechol sulfate (2)	NA	NA	NA	NA	NA	Neg	M0100006376
N-acetylkynurenine (2)	100006378	209	48757	155121	Amino Acid	Tryptophan Metabolism	275	NAMED	PPIMFXHQDQRWGJ-JTQLQIEISA-N	OC([C@@H](NC(C)=O)CC(C1=CC=CC=C1N)=O)=O	N-acetylkynurenine (2)	NA	NA	HMDB0240342	NA	73817779	Neg	M0100006378
C-glycosyltryptophan	100006379	209	48782	155139	Amino Acid	Tryptophan Metabolism	266	NAMED	CPXSBHKDEPPWIX-RAYCSJGISA-N	N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13	C-glycosyltryptophan	180509-18-6	9157171	HMDB0240296	NA	10981970	Neg	M0100006379
taurodeoxycholic acid 3-sulfate	100006644	209	62889	220740	Lipid	Secondary Bile Acid Metabolism	3510	NAMED	UCVGCHGIKFWAGH-WQVRBXQRSA-N	C[C@@]12[C@@](CCC3C2C[C@H](O)[C@@]4(C)C3CC[C@@H]4[C@@H](CCC(NCCS(O)(=O)=O)=O)C)([H])C[C@H](OS(O)(=O)=O)CC1	taurodeoxycholic acid 3-sulfate	NA	NA	NA	NA	NA	Neg	M0100006644
phenol glucuronide	100006679	209	52747	166417	Amino Acid	Tyrosine Metabolism	196	NAMED	WVHAUDNUGBNUDZ-GOVZDWNOSA-N	O[C@H]1[C@H](OC2=CC=CC=C2)O[C@H](C(O)=O)[C@@H](O)[C@@H]1O	phenol glucuronide	17685-05-1	78692	HMDB0060014	NA	87235	Neg	M0100006679
linoleoyl ethanolamide	100006726	209	52608	166573	Lipid	Endocannabinoid	2200	NAMED	KQXDGUVSAAQARU-HZJYTTRNSA-N	CCCCC/C=CC/C=CCCCCCCCC(NCCO)=O	linoleoyl ethanolamide	68171-52-8	4446566	HMDB0012252	NA	5283446	Neg	M0100006726
indoleacetylglycine	100006730	209	54730	207583	Amino Acid	Tryptophan Metabolism	323	NAMED	YDXXLJMIHMIOIF-UHFFFAOYSA-N	O=C(NCC(O)=O)CC1=CNC2=CC=CC=C21	indoleacetylglycine	13113-08-1	393944	NA	NA	446640	Neg	M0100006730
2-methylcitrate/homocitrate	100008929	209	52282	164310	Energy	TCA Cycle	1478	NAMED	YNOXCRMFGMSKIJ-UHFFFAOYSA-N	CC(C(O)=O)C(C(O)=O)(O)CC(O)=O	2-methylcitrate/homocitrate	NA	NA	HMDB0003518,HMDB0000379	C01251	439,459,515	Neg	M0100008929
oleate/vaccenate (18:1)	100008930	209	52285	164313	Lipid	Long Chain Monounsaturated Fatty Acid	1551	NAMED	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	OC(CCCCCCC/C=CCCCCCCCC)=O	oleate/vaccenate (18:1)	NA	NA	HMDB0003231,HMDB0000573,HMDB0240219,HMDB0000207	C21944,C08367,C01712,C00712	52,827,616,375,175,200,000,000,000	Neg	M0100008930
indoxyl glucuronide	100008931	209	52749	166419	Amino Acid	Tryptophan Metabolism	328	NAMED	KUYNOZVWCFXSNE-BYNIDDHOSA-N	O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CNC3=C2C=CC=C3	indoxyl glucuronide	35804-66-1	2015556	HMDB0010319	NA	2733785	Neg	M0100008931
3-hydroxystearate	100008933	209	52938	166054	Lipid	Fatty Acid, Monohydroxy	2007	NAMED	POMQYTSPMKEQNB-UHFFFAOYSA-N	OC(CC(O)CCCCCCCCCCCCCCC)=O	3-hydroxystearate	45261-96-9	4446034	HMDB10737	NA	5282907	Neg	M0100008933
1-palmitoleoylglycerol (16:1)*	100008952	209	52431	164555	Lipid	Monoacylglycerol	2871	NAMED	KVYUBFKSKZWZSV-BQYQJAHWSA-N	CCCCCC/C=C/CCCCCCCC(OCC(O)CO)=O	1-palmitoleoylglycerol (16:1)*	NA	NA	HMDB0011565	NA	NA	Neg	M0100008952
7-hydroxyindole sulfate	100009043	209	52915	166014	Amino Acid	Tryptophan Metabolism	326	NAMED	YBMPUGDWCSVZRS-UHFFFAOYSA-N	O=S(OC1=C2C(C=CN2)=CC=C1)(O)=O	7-hydroxyindole sulfate	NA	NA	NA	NA	NA	Neg	M0100009043
4-ethylphenol glucuronide	100009049	209	52937	166052	Xenobiotics	Benzoate Metabolism	4546	NAMED	VCVXAAYLLIDUGA-UHFFFAOYSA-N	OC1C(O)C(O)C(OC2=CC=C(CC)C=C2)OC1C(O)=O	4-ethylphenol glucuronide	NA	NA	NA	NA	NA	Neg	M0100009049
1-linoleoyl-GPA (18:2)*	100009082	209	52690	165460	Lipid	Lysophospholipid	2605	NAMED	ZQTAMPRZFOOEEP-KKFOGOCZSA-N	O=C(CCCCCCC/C=CC/C=CCCCCC)OC[C@]([H])(COP(O)(O)=O)O	1-linoleoyl-GPA (18:2)*	NA	24766514	HMDB0007856	NA	NA	Neg	M0100009082
1-linoleoyl-GPG (18:2)*	100009227	209	54885	207774	Lipid	Lysophospholipid	2733	NAMED	VEEHTGYBVMTAAF-RFFZIGDUSA-N	[H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)=O	1-linoleoyl-GPG (18:2)*	NA	NA	HMDB0240600	NA	NA	Neg	M0100009227
14-HDoHE/17-HDoHE	100009278	209	53034	166162	Lipid	Docosanoid	2084	NAMED	ZNEBXONKCYFJAF-BGKMTWLOSA-N	OC(CC/C=CC/C=CC/C=CC=CC(C/C=CC/C=CCC)O)=O	14-HDoHE/17-HDoHE	NA	NA	HMDB0060044,HMDB0010213	NA	643,917,911,566,378	Neg	M0100009278
catechol glucuronide	100009326	209	53243	179153	Amino Acid	Tyrosine Metabolism	242	NAMED	ICPYZFZFSLTYID-GOVZDWNOSA-N	O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC(C=CC=C2)=C2O	catechol glucuronide	NA	NA	HMDB0240490	NA	75124209	Neg	M0100009326
hexadecatrienoate (16:3n3)	100009393	209	57651	212701	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1569	NAMED	KBGYPXOSNDMZRV-PDBXOOCHSA-N	CC/C=CC/C=CC/C=CCCCCCC(O)=O	hexadecatrienoate (16:3n3)	7561-64-0	4471853	NA	NA	91820460	Neg	M0100009393
hexadecadienoate (16:2n6)	100009394	209	57652	212703	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1584	NAMED	WPJGPAAPSBVXNU-HZJYTTRNSA-N	CCCCC/C=CC/C=CCCCCCC(O)=O	hexadecadienoate (16:2n6)	28290-73-5	13628094	HMDB0000477	NA	13932172	Neg	M0100009394
4-acetamidobenzoate	100009413	209	57585	212142	Xenobiotics	Chemical	6269	NAMED	QCXJEYYXVJIFCE-UHFFFAOYSA-N	CC(NC1=CC=C(C(O)=O)C=C1)=O	4-acetamidobenzoate	556-08-1	18177	NA	D03836	6918889	Neg	M0100009413
trans-3,4-methyleneheptanoylglycine	100010861	209	55012	208344	Lipid	Fatty Acid Metabolism (Acyl Glycine)	1833	NAMED	FFFQOVJTIDIKQJ-UHFFFAOYSA-N	O=C(NCC(O)=O)CC1C(CCC)C1	trans-3,4-methyleneheptanoylglycine	NA	NA	NA	NA	129822188	Neg	M0100010861
2,3-dihydroxy-2-methylbutyrate	100010869	209	57547	212076	Amino Acid	Leucine, Isoleucine and Valine Metabolism	434	NAMED	AOWPAWLEXIYETE-UHFFFAOYSA-N	OC(C)(C(O)=O)C(C)O	2,3-dihydroxy-2-methylbutyrate	14868-24-7	266858	HMDB0029576	NA	301941	Neg	M0100010869
2'-O-methylcytidine	100010895	209	57554	212088	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4284	NAMED	RFCQJGFZUQFYRF-ZOQUXTDFSA-N	O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO	2'-O-methylcytidine	2140-72-9	133067	NA	NA	150971	Neg	M0100010895
2'-O-methyluridine	100010896	209	57655	212709	Nucleotide	Pyrimidine Metabolism, Uracil containing	4243	NAMED	SXUXMRMBWZCMEN-ZOQUXTDFSA-N	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(NC2=O)=O)CO)O	2'-O-methyluridine	2140-76-3	92343	HMDB0240328	NA	102212	Neg	M0100010896
naringenin 7-glucuronide	100010898	209	54924	208318	Xenobiotics	Food Component/Plant	4995	NAMED	BDCRTIDKZGEVEN-UHFFFAOYSA-N	O=C1C2=C(O)C=C(OC3C(O)C(O)C(O)C(C(O)=O)O3)C=C2OC(C4=CC=C(O)C=C4)C1	naringenin 7-glucuronide	NA	NA	NA	NA	NA	Neg	M0100010898
1-palmityl-GPE (O-16:0)*	100010962	209	55007	208109	Lipid	Lysoplasmalogen	2848	NAMED	OKXWJISJKQKUTN-OAQYLSRUSA-N	[H][C@](O)(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC	1-palmityl-GPE (O-16:0)*	NA	24823080	NA	NA	NA	Neg	M0100010962
2-hydroxybehenate	100015637	209	57663	212725	Lipid	Fatty Acid, Monohydroxy	1992	NAMED	RPGJJWLCCOPDAZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxybehenate	NA	167899	HMDB0061660	NA	193484	Neg	M0100015637
docosatrienoate (22:3n6)*	100015762	209	57467	211123	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1592	NAMED	RILVNGKQIULBOQ-YHTMAJSVSA-N	CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCC(O)=O	docosatrienoate (22:3n6)*	NA	NA	NA	NA	75955220	Neg	M0100015762
nisinate (24:6n3)	100015785	209	57810	213739	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1583	NAMED	YHGJECVSSKXFCJ-KUBAVDMBSA-N	OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O	nisinate (24:6n3)	68378-49-4	9967286	HMDB0013025	NA	11792612	Neg	M0100015785
heneicosapentaenoate (21:5n3)	100015797	209	57658	212715	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1579	NAMED	OQOCQFSPEWCSDO-JLNKQSITSA-N	OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O	heneicosapentaenoate (21:5n3)	24257-10-1	10171040	NA	NA	11998573	Neg	M0100015797
ethyl alpha-glucopyranoside	100015965	209	63152	221887	Xenobiotics	Food Component/Plant	5112	NAMED	WYUFTYLVLQZQNH-UHFFFAOYSA-N	CCOC1C(O)C(O)C(O)C(CO)O1	ethyl alpha-glucopyranoside	34625-23-5	378664	HMDB0029968	NA	11127487	Neg	M0100015965
isohyodeoxycholate	100015988	209	57774	213677	Lipid	Secondary Bile Acid Metabolism	3567	NAMED	DGABKXLVXPYZII-MMTMODRTSA-N	O[C@@H]1[C@@](C2)([H])[C@@](CC[C@@H]2O)(C)[C@]3([H])[C@](C1)([H])[C@@]4([H])[C@@](CC3)(C)[C@]([C@H](C)CCC(O)=O)([H])CC4	isohyodeoxycholate	570-84-3	4446910	HMDB0000664	NA	5283822	Neg	M0100015988
2-butenoylglycine	100016110	209	61785	218163	Lipid	Fatty Acid Metabolism (Acyl Glycine)	1846	NAMED	WWJXRJJBIVSSNF-NSCUHMNNSA-N	OC(CN([H])C(/C=C/C)=O)=O	2-butenoylglycine	71428-89-2	4877902	NA	NA	6303498	Neg	M0100016110
2-hydroxyarachidate*	100019892	209	61700	218003	Lipid	Fatty Acid, Monohydroxy	1991	NAMED	CPLYLXYEVLGWFJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxyarachidate*	NA	4395406	NA	NA	5225199	Neg	M0100019892
18-methylnonadecanoate (i20:0)	100019953	209	62781	220394	Lipid	Fatty Acid, Branched	1671	NAMED	UCDAVJCKGYOYNI-UHFFFAOYSA-N	OC(CCCCCCCCCCCCCCCCC(C)C)=O	18-methylnonadecanoate (i20:0)	NA	3584985	NA	NA	4383090	Neg	M0100019953
3-hydroxyoleate*	100019966	209	61843	218451	Lipid	Fatty Acid, Monohydroxy	2008	NAMED	MFBDGGFIQVOLTJ-MDZDMXLPSA-N	CCCCCCCC/C=C/CCCCCC(O)CC(O)=O	3-hydroxyoleate*	NA	NA	NA	NA	NA	Neg	M0100019966
nonadecanedioate (C19-DC)	100019970	209	62867	220657	Lipid	Fatty Acid, Dicarboxylate	1719	NAMED	IFAWYXIHOVRGHQ-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCCCCCCCCC(O)=O	nonadecanedioate (C19-DC)	6250-70-0	11395055	NA	NA	12572015	Neg	M0100019970
dodecenedioate (C12:1-DC)*	100019972	209	61864	218581	Lipid	Fatty Acid, Dicarboxylate	1706	NAMED	OHCMUMNQAHNIEP-HNQUOIGGSA-N	OC(CCC/C=C/CCCCCC(O)=O)=O	dodecenedioate (C12:1-DC)*	NA	NA	HMDB0000933	NA	5283028	Neg	M0100019972
hexadecenedioate (C16:1-DC)*	100019975	209	61862	218579	Lipid	Fatty Acid, Dicarboxylate	1714	NAMED	IWTMSCUHCJHPPR-ACCUITESSA-N	O=C(O)CCCCCCCCCCCC/C=C/C(O)=O	hexadecenedioate (C16:1-DC)*	NA	NA	NA	NA	NA	Neg	M0100019975
octadecenedioate (C18:1-DC)	100019978	209	61861	218578	Lipid	Fatty Acid, Dicarboxylate	1717	NAMED	YDPSQMGOAILWPE-FYWRMAATSA-N	O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O	octadecenedioate (C18:1-DC)	NA	NA	NA	NA	9543674	Neg	M0100019978
octadecadienedioate (C18:2-DC)*	100019982	209	61860	218580	Lipid	Fatty Acid, Dicarboxylate	1718	NAMED	ZKQNWTGXRAIVGG-PXELCPQFSA-N	O=C(O)CCCCCCCCCCCC/C=C/C=C/C(O)=O	octadecadienedioate (C18:2-DC)*	NA	NA	NA	NA	NA	Neg	M0100019982
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	100020004	209	61871	218621	Lipid	Fatty Acid, Dicarboxylate	1725	NAMED	RIJDKRLRDVBUHJ-UHFFFAOYSA-N	OC(C1=C(CCC(O)=O)OC(CCCCC)=C1C)=O	3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	NA	168762	HMDB0061643	NA	194501	Neg	M0100020004
N-acetyl-2-aminooctanoate*	100020204	209	62059	218862	Lipid	Fatty Acid, Amino	1774	NAMED	JJGNMSOJTSABGA-UHFFFAOYSA-N	OC(C(CCCCCC)N([H])C(C)=O)=O	N-acetyl-2-aminooctanoate*	NA	86248	HMDB0059745	NA	95555	Neg	M0100020204
daidzein 7-O-glucuronide	100020206	209	62070	218879	Xenobiotics	Food Component/Plant	4894	NAMED	MMIBOZXVZLENRZ-ZFORQUDYSA-N	O=C1c2c(OC=C1c3ccc(O)cc3)cc(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)cc2	daidzein 7-O-glucuronide	NA	9491321	HMDB41718	NA	11316354	Neg	M0100020206
genistein sulfate*	100020207	209	62061	218865	Xenobiotics	Food Component/Plant	4896	NAMED	DKEIWIJUHWVGRC-UHFFFAOYSA-N	O=C1C(C(O)=C2)=C(C=C2OS(=O)(O)=O)OC=C1C(C=C3)=CC=C3O	genistein sulfate*	NA	NA	NA	NA	NA	Neg	M0100020207
glyco-alpha-muricholate**	100020213	209	62065	218871	Lipid	Primary Bile Acid Metabolism	3488	NAMED	ZQYUKJFJPJDMMR-MBYLDLNWSA-N	CC(CCC(NCC(O)=O)=O)C1CCC2C3[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@@]21C	glyco-alpha-muricholate**	NA	NA	NA	NA	NA	Neg	M0100020213
glyco-beta-muricholate**	100020214	209	62066	218872	Lipid	Primary Bile Acid Metabolism	3489	NAMED	ZQYUKJFJPJDMMR-PRRFOZOMSA-N	CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(NCC(O)=O)=O	glyco-beta-muricholate**	NA	NA	NA	NA	NA	Neg	M0100020214
genistein glucuronide*	100020216	209	62063	218867	Xenobiotics	Food Component/Plant	4713	NAMED	JIVINIISUDEORF-UHFFFAOYSA-N	O=C1C(C(O)=C2)=C(C=C2OC3OC(C(O)=O)C(O)C(O)C3O)OC=C1C(C=C4)=CC=C4O	genistein glucuronide*	NA	NA	NA	NA	NA	Neg	M0100020216
3-formylindole	100020219	209	62863	220649	Xenobiotics	Food Component/Plant	4807	NAMED	OLNJUISKUQQNIM-UHFFFAOYSA-N	O=CC1=CNC2=CC=CC=C12	3-formylindole	487-89-8	9838	HMDB29737	C08493	10256	Neg	M0100020219
resveratrol disulfate (1)*	100020247	209	62110	218957	Xenobiotics	Food Component/Plant	5216	NAMED	DHYDAGFKCXRMSL-OWOJBTEDSA-N	OC1=CC(OS(=O)(O)=O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1	resveratrol disulfate (1)*	NA	NA	NA	NA	NA	Neg	M0100020247
glycine conjugate of C10H14O2 (1)*	100020254	209	62146	219038	Partially Characterized Molecules	Partially Characterized Molecules	6449	NAMED	NA	NA	glycine conjugate of C10H14O2 (1)*	NA	NA	NA	NA	NA	Neg	M0100020254
dihydroferulic acid sulfate	100020272	209	62857	220633	Xenobiotics	Food Component/Plant	4902	NAMED	UMCDODPBPQMWQP-UHFFFAOYSA-N	COC1=C(OS(=O)(O)=O)C=CC(CCC(O)=O)=C1	dihydroferulic acid sulfate	NA	162994	HMDB0041724	NA	187489	Neg	M0100020272
tetradecadienoate (14:2)*	100020343	209	62850	220619	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1568	NAMED	HXHZGHRLVRFQDR-HZJYTTRNSA-N	OC(CCC/C=CC/C=CCCCCC)=O	tetradecadienoate (14:2)*	39039-37-7	4471834	HMDB0000560	NA	5312409	Neg	M0100020343
3-indoleglyoxylic acid	100020372	209	63583	222852	Xenobiotics	Food Component/Plant	5237	NAMED	DWLVFWDCSFTDOD-UHFFFAOYSA-N	OC(C(C1=CNC2=C1C=CC=C2)=O)=O	3-indoleglyoxylic acid	1477-49-2	66497	NA	NA	73863	Neg	M0100020372
ethyl beta-glucopyranoside	100020377	209	64131	233912	Xenobiotics	Food Component/Plant	5247	NAMED	WYUFTYLVLQZQNH-JAJWTYFOSA-N	O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OCC)O	ethyl beta-glucopyranoside	NA	108559	HMDB0029968	NA	121667	Neg	M0100020377
2-hydroxysebacate	100020378	209	63357	222415	Lipid	Fatty Acid, Dicarboxylate	1727	NAMED	LPIOYESQKJFWPQ-UHFFFAOYSA-N	OC(C(O)=O)CCCCCCCC(O)=O	2-hydroxysebacate	103963-71-9	113866	HMDB0000424	NA	128458	Neg	M0100020378
enterolactone sulfate	100020407	209	64041	233186	Xenobiotics	Food Component/Plant	4910	NAMED	CGSFDOCYHBJLFW-WMLDXEAASA-N	O=C([C@@]1(CC2=CC(OS(=O)(O)=O)=CC=C2)[H])OC[C@@]1(CC3=CC(O)=CC=C3)[H]	enterolactone sulfate	NA	NA	HMDB0240506,HMDB0240505	NA	NA	Neg	M0100020407
6-bromotryptophan	100020414	209	62503	219798	Amino Acid	Tryptophan Metabolism	332	NAMED	OAORYCZPERQARS-UHFFFAOYSA-N	Brc1ccc2c(CC(N)C(O)=O)c[nH]c2c1	6-bromotryptophan	NA	NA	NA	NA	9856996	Neg	M0100020414
dodecadienoate (12:2)*	100020478	209	62276	219247	Lipid	Fatty Acid, Dicarboxylate	1707	NAMED	QHRHXXRXWDTFLI-HZJYTTRNSA-N	CCCCC/C=CC/C=CCC(O)=O	dodecadienoate (12:2)*	NA	NA	NA	NA	25480	Neg	M0100020478
gamma-CEHC sulfate	100020480	209	62280	219253	Cofactors and Vitamins	Tocopherol Metabolism	4400	NAMED	XJAVOQFBEMHLBM-UHFFFAOYSA-N	O=S(OC1=C(C)C(C)=C2C(CCC(C)(CCC(O)=O)O2)=C1)(O)=O	gamma-CEHC sulfate	NA	NA	NA	NA	NA	Neg	M0100020480
delta-CEHC sulfate	100020484	209	62285	219258	Cofactors and Vitamins	Tocopherol Metabolism	4399	NAMED	LUHSNVSFONCQQJ-UHFFFAOYSA-N	CC1=C2C(CCC(C)(CCC(O)=O)O2)=CC(OS(=O)(O)=O)=C1	delta-CEHC sulfate	NA	NA	NA	NA	NA	Neg	M0100020484
2-naphthol sulfate	100020515	209	62520	219835	Xenobiotics	Chemical	6206	NAMED	HXEZIDSFDHEIIQ-UHFFFAOYSA-N	O=S(OC1=CC=C(C=CC=C2)C2=C1)(O)=O	2-naphthol sulfate	NA	67020	NA	NA	74428	Neg	M0100020515
4-ethylcatechol sulfate	100020536	209	63072	221702	Xenobiotics	Benzoate Metabolism	4526	NAMED	KHZCNGJFSKSSIJ-UHFFFAOYSA-N	OC1=CC=C(CC)C=C1OS(=O)(O)=O	4-ethylcatechol sulfate	NA	NA	NA	NA	NA	Neg	M0100020536
4-allylcatechol sulfate	100020578	209	63597	222898	Xenobiotics	Benzoate Metabolism	4528	NAMED	USWXDXYEVISELK-UHFFFAOYSA-N	OS(OC1=CC=C(CC=C)C=C1O)(=O)=O	4-allylcatechol sulfate	NA	NA	NA	NA	NA	Neg	M0100020578
heptadecatrienoate (17:3)*	100020715	209	62383	219530	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1570	NAMED	FAFSAZIEJFMBBY-PDBXOOCHSA-N	O=C(CCCCCC/C=CC/C=CC/C=CCC)O	heptadecatrienoate (17:3)*	NA	17220717	NA	C16344	16061034	Neg	M0100020715
2,6-dihydroxybenzoic acid	100020837	209	63042	221621	Xenobiotics	Drug - Topical Agents	5991	NAMED	AKEUNCKRJATALU-UHFFFAOYSA-N	OC(C1=C(O)C=CC=C1O)=O	2,6-dihydroxybenzoic acid	303-07-1	8974	HMDB0013676	NA	9338	Neg	M0100020837
tauroursodeoxycholic acid sulfate (2)	100020845	209	62785	220400	Lipid	Secondary Bile Acid Metabolism	3568	NAMED	GLVWZDCWCRWVFM-LBSADWJPSA-N	[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])C[C@H](O)[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(NCCS(=O)(O)=O)=O)[C@@]4(C)CC2	tauroursodeoxycholic acid sulfate (2)	NA	NA	NA	NA	NA	Neg	M0100020845
12-ketolithocholate	100020859	209	63118	221780	Lipid	Secondary Bile Acid Metabolism	3516	NAMED	CVNYHSDFZXHMMJ-VPUMZWJWSA-N	O=C1[C@@]([C@]([C@H](C)CCC(O)=O)([H])CC2)(C)[C@]2([H])[C@@]3([H])[C@@](C1)([H])[C@](CC[C@H]4O)(C)[C@](C4)([H])CC3	12-ketolithocholate	5130-29-0	2338365	HMDB0000328	NA	3080612	Neg	M0100020859
3-dehydrodeoxycholate	100020860	209	63119	221781	Lipid	Secondary Bile Acid Metabolism	3505	NAMED	WMUMZOAFCDOTRW-OVEHVULHSA-N	O[C@@H]1[C@@]([C@]([C@H](C)CCC(O)=O)([H])CC2)(C)[C@]2([H])[C@@]3([H])[C@@](C1)([H])[C@](CCC4=O)(C)[C@](C4)([H])CC3	3-dehydrodeoxycholate	1/7/85	141233	HMDB0062742	NA	160738	Neg	M0100020860
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	100020893	209	62805	220431	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	454	NAMED	XMZBEAXQGSBWLG-NSCUHMNNSA-N	OC(C(O)=O)C(O)/C=C/SC	2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	NA	NA	HMDB0240388	NA	NA	Neg	M0100020893
3-hydroxy-2-methylpyridine sulfate	100020975	209	63227	222084	Xenobiotics	Chemical	6285	NAMED	GOXQGRHDLROYBT-UHFFFAOYSA-N	CC1=NC=CC=C1OS(=O)(O)=O	3-hydroxy-2-methylpyridine sulfate	NA	NA	NA	NA	NA	Neg	M0100020975
glycitein glucuronide (2)*	100021011	209	63735	223268	Xenobiotics	Food Component/Plant	4946	NAMED	FXGSRMKCZRQRER-UHFFFAOYSA-N	OC1=C(OC)C=C(C2=C1)C(C(C3=CC=C(OC4OC(C(O)=O)C(O)C(O)C4O)C=C3)=CO2)=O	glycitein glucuronide (2)*	NA	NA	NA	NA	NA	Neg	M0100021011
glycitein sulfate (2)	100021092	209	62887	220738	Xenobiotics	Food Component/Plant	4948	NAMED	WXAIESXRQLSDGI-UHFFFAOYSA-N	COC1=C(O)C=C2C(C(C(C3=CC=C(OS(O)(=O)=O)C=C3)=CO2)=O)=C1	glycitein sulfate (2)	NA	NA	NA	NA	NA	Neg	M0100021092
tetradecadienedioate (C14:2-DC)*	100021100	209	62918	220774	Lipid	Fatty Acid, Dicarboxylate	1712	NAMED	MUFSRLVOUKHPIZ-OVYZBVKCSA-N	O=C(O)CCC/C=CC/C=CCCCCC(O)=O	tetradecadienedioate (C14:2-DC)*	NA	NA	NA	NA	86018718	Neg	M0100021100
eicosenedioate (C20:1-DC)*	100021105	209	62923	220779	Lipid	Fatty Acid, Dicarboxylate	1721	NAMED	NZLFRLCYQVOISV-IWQZZHSRSA-N	OC(CCCCCCCCC/C=CCCCCCCCC(O)=O)=O	eicosenedioate (C20:1-DC)*	NA	NA	NA	NA	NA	Neg	M0100021105
hexanoyltaurine	100021223	209	63224	222081	Lipid	Endocannabinoid	2198	NAMED	ADFXUGRCALOSKU-UHFFFAOYSA-N	CCCCCC(NCCS(=O)(O)=O)=O	hexanoyltaurine	NA	1680723	NA	NA	2245940	Neg	M0100021223
3,5-dichloro-2,6-dihydroxybenzoic acid	100021324	209	63589	222869	Xenobiotics	Chemical	6290	NAMED	KLXACYSQYFWVLM-UHFFFAOYSA-N	ClC1=C(O)C(C(O)=O)=C(O)C(Cl)=C1	3,5-dichloro-2,6-dihydroxybenzoic acid	NA	24339141	NA	NA	24721632	Neg	M0100021324
branched chain 14:0 dicarboxylic acid**	100021374	209	63191	221986	Lipid	Fatty Acid, Dicarboxylate	1711	NAMED	JUODHHFNSQAXKF-UHFFFAOYSA-N	CCCCCC(CCCC(O)=O)CCCC(O)=O	branched chain 14:0 dicarboxylic acid**	NA	NA	NA	NA	NA	Neg	M0100021374
(2 or 3)-decenoate (10:1n7 or n8)	100021502	209	63436	222605	Lipid	Medium Chain Fatty Acid	1516	NAMED	WXBXVVIUZANZAU-CMDGGOBGSA-N	CCCCCCC/C=C/C(O)=O	(2 or 3)-decenoate (10:1n7 or n8)	NA	NA	NA	NA	NA	Neg	M0100021502
chenodeoxycholic acid sulfate (1)	100021650	209	63607	222931	Lipid	Primary Bile Acid Metabolism	3477	NAMED	WHMOBEGYTDWMIG-BSWAIDMHSA-N	O[C@H]1[C@]2([H])[C@@](CC[C@@]3(C)[C@@]2([H])CC[C@]3([H])[C@H](C)CCC(O)=O)([H])[C@@]4(C)CC[C@@H](OS(=O)(O)=O)C[C@@]4([H])C1	chenodeoxycholic acid sulfate (1)	NA	NA	HMDB0002522	NA	21252308	Neg	M0100021650
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	100021666	209	63615	222957	Partially Characterized Molecules	Partially Characterized Molecules	6461	NAMED	NIFITBVFNGQSNA-SOFGYWHQSA-N	CC(C)CCCC/C=C/C(O)=O	branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	NA	NA	NA	NA	NA	Neg	M0100021666
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	100021707	209	63681	223106	Xenobiotics	Chemical	6291	NAMED	AJSVSHDVMDXRFN-UHFFFAOYSA-N	OC(C1=C(O)C(Cl)=CC(Br)=C1O)=O	3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	NA	NA	NA	NA	134581543	Neg	M0100021707
branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	100021709	209	63683	223108	Partially Characterized Molecules	Partially Characterized Molecules	6464	NAMED	FQSFPMAZIOPKLO-JXMROGBWSA-N	OC(/C=C/CCCC(C)CCCC)=O	branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	NA	NA	NA	NA	NA	Neg	M0100021709
decadienedioic acid (C10:2-DC)**	100021711	209	63685	223110	Lipid	Fatty Acid, Dicarboxylate	1700	NAMED	FRWVXIATCBRYHA-KPMZXABDSA-N	OC(/C=C/C=C/CCCCC(O)=O)=O	decadienedioic acid (C10:2-DC)**	NA	NA	NA	NA	17789717	Neg	M0100021711
cis-3,4-methyleneheptanoate	100021727	209	64390	237469	Lipid	Fatty Acid, Branched	1661	NAMED	VFMNSFWBDMRNLJ-BQBZGAKWSA-N	O=C(C[C@@]1([H])[C@@](C1)([H])CCC)O	cis-3,4-methyleneheptanoate	NA	NA	NA	NA	NA	Neg	M0100021727
4-chlorobenzoic acid	100021784	209	63988	232906	Xenobiotics	Chemical	6297	NAMED	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	O=C(O)C1=CC=C(Cl)C=C1	4-chlorobenzoic acid	74-11-3	NA	NA	C02370	6318	Neg	M0100021784
2-methoxyhydroquinone sulfate (1)	100021839	209	64049	233195	Xenobiotics	Benzoate Metabolism	4606	NAMED	LEJCLCZOTCOTQE-UHFFFAOYSA-N	OC1=CC=C(OS(=O)(O)=O)C=C1OC	2-methoxyhydroquinone sulfate (1)	NA	NA	NA	NA	NA	Neg	M0100021839
2,4-di-tert-butylphenol	100021918	209	64328	237314	Xenobiotics	Chemical	6208	NAMED	ICKWICRCANNIBI-UHFFFAOYSA-N	CC(C)(c1cc(C(C)(C)C)c(O)cc1)C	2,4-di-tert-butylphenol	96-76-4	NA	NA	NA	NA	Neg	M0100021918
cis-3,4-methyleneheptanoylglycine	100021992	209	64386	237461	Lipid	Fatty Acid Metabolism (Acyl Glycine)	1832	NAMED	FFFQOVJTIDIKQJ-YUMQZZPRSA-N	O=C(NCC(O)=O)C[C@@H]1C[C@@H]1CCC	cis-3,4-methyleneheptanoylglycine	NA	NA	NA	NA	NA	Neg	M0100021992
bilirubin degradation product, C17H18N2O4 (1)**	100022005	209	64409	237542	Partially Characterized Molecules	Partially Characterized Molecules	6476	NAMED	NA	NA	bilirubin degradation product, C17H18N2O4 (1)**	NA	NA	NA	NA	NA	Neg	M0100022005
bilirubin degradation product, C17H18N2O4 (2)**	100022006	209	64407	237539	Partially Characterized Molecules	Partially Characterized Molecules	6477	NAMED	NA	NA	bilirubin degradation product, C17H18N2O4 (2)**	NA	NA	NA	NA	NA	Neg	M0100022006
bilirubin degradation product, C17H18N2O4 (3)**	100022007	209	64408	237541	Partially Characterized Molecules	Partially Characterized Molecules	6478	NAMED	NA	NA	bilirubin degradation product, C17H18N2O4 (3)**	NA	NA	NA	NA	NA	Neg	M0100022007
bilirubin degradation product, C17H20N2O5 (1)**	100022008	209	64405	237535	Partially Characterized Molecules	Partially Characterized Molecules	6479	NAMED	NA	NA	bilirubin degradation product, C17H20N2O5 (1)**	NA	NA	NA	NA	NA	Neg	M0100022008
bilirubin degradation product, C17H20N2O5 (2)**	100022009	209	64406	237537	Partially Characterized Molecules	Partially Characterized Molecules	6480	NAMED	NA	NA	bilirubin degradation product, C17H20N2O5 (2)**	NA	NA	NA	NA	NA	Neg	M0100022009
N-lactoyl isoleucine	100022479	209	64879	240090	Amino Acid	Lactoyl Amino Acid	641	NAMED	NA	OC([C@@H](NC([C@H](C)O)=O)[C@H](CC)C)=O	N-lactoyl isoleucine	210769-85-0	NA	NA	NA	NA	Neg	M0100022479
N-lactoyl leucine	100022480	209	64880	240091	Amino Acid	Lactoyl Amino Acid	642	NAMED	NA	OC([C@@H](NC([C@H](C)O)=O)CC(C)C)=O	N-lactoyl leucine	210769-82-7	NA	NA	NA	NA	Neg	M0100022480
N-lactoyl phenylalanine	100022482	209	64881	240092	Amino Acid	Lactoyl Amino Acid	644	NAMED	NA	OC([C@@H](NC([C@H](C)O)=O)CC1=CC=CC=C1)=O	N-lactoyl phenylalanine	183241-73-8	NA	NA	NA	NA	Neg	M0100022482
N-lactoyl valine	100022485	209	64883	240094	Amino Acid	Lactoyl Amino Acid	646	NAMED	NA	OC([C@@H](NC([C@H](C)O)=O)C(C)C)=O	N-lactoyl valine	21753-44-6	NA	NA	NA	NA	Neg	M0100022485
METABOLITES_END
#END