#METABOLOMICS WORKBENCH thaovu_20250114_103922 DATATRACK_ID:5527 STUDY_ID:ST003673 ANALYSIS_ID:AN006031 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        	Low pH polar (LC/MS Pos early)
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; 0.1% formic acid; 0.05% PFPA, pH ~2.5
CH:SOLVENT_B                     	100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 80% B over 3.35 minutes
CH:FLOW_RATE                     	0.35 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Pos early). These data are normalized across batches to
MS:MS_COMMENTS                   	generate the Batch-normalized data and correct for minor instrument technical
MS:MS_COMMENTS                   	variation from batch to batch. Essentially, each compound is corrected in
MS:MS_COMMENTS                   	instrument batch blocks by registering the medians of each batch to equal one
MS:MS_COMMENTS                   	(1.00) and normalizing each data point proportionately (termed the “block
MS:MS_COMMENTS                   	correction”). For each metabolite, the raw values in the experimental samples
MS:MS_COMMENTS                   	are divided by the median of those samples in each instrument batch, giving each
MS:MS_COMMENTS                   	batch and thus the metabolite a median of one. Batch-normalized data simply
MS:MS_COMMENTS                   	reflect 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
S-1-pyrroline-5-carboxylate	1.360916737	1.317277078	0.79471027	1.01371852	1.155728471	NA	0.959376246	0.657815463	1.110906241	NA	NA	1.357722397	0.644359348	NA	NA	0.782106095	NA	1.082606764	NA	1.332351356	0.767523389	0.983116879	NA	0.84793295	NA	NA	NA	1	0.961095872	1.62578459	NA
spermidine	0.560179749	3.20408361	1.37367204	1.69397903	0.521102281	1.358632247	0.163234747	0.316996271	1.123935627	1.488558734	1.242615413	1.491260756	1.211230657	0.918897427	0.724935848	1	0.528921056	2.704736846	1.674718989	0.950882806	1.056112392	0.88100141	0.448414158	1.254603907	0.697348091	0.326617436	0.694601792	0.64936234	0.962063871	1.245799808	4.218736358
1-methylnicotinamide	4.409455817	2.587981612	4.067752124	6.42763666	0.983097619	3.630859146	1.643490575	1	3.527009359	3.843444548	4.359580981	7.323043516	3.930559968	0.903199049	0.52569913	1.428403313	0.993373318	0.492941987	0.792471265	1.399457554	0.831755552	0.434965049	0.827058917	0.486250358	0.845506606	0.686164798	10.36933216	0.103449517	0.540853597	0.442372503	1.929429754
3-phosphoglycerate	0.947361587	1.865024659	0.705993235	0.478581761	1.06193009	0.913464846	0.968354993	0.700101368	NA	0.306780259	1	1.246346769	0.617843028	1.064161323	0.458236426	1.333463935	NA	6.192756182	0.726939942	NA	3.560308204	3.213022927	NA	NA	NA	0.898944179	NA	4.182967915	1.642938986	NA	3.972029294
hypoxanthine	1.179757683	NA	17.52071144	1.097506796	3.93740258	3.408807163	NA	9.025067582	1.49699174	1.031490727	1	8.548226293	1.074894014	2.183447414	5.946521487	1.847305367	NA	0.745882938	0.28566803	0.207099344	0.806492421	0.526502059	0.721914745	0.575643256	0.445712005	0.321563844	0.201030113	0.375787833	0.70718594	NA	0.832621742
N6,N6,N6-trimethyllysine	0.99014115	1.439371197	1.046699289	1.48569112	1.205874106	1.00186782	1.340763756	0.923123661	1.339243309	1.604940603	1.136362188	0.918272607	1.318072089	1	1.219225745	0.774726515	0.692734674	4.561164832	0.80018951	1.031399	0.989570871	0.942783137	0.895363354	0.823872203	0.974106627	0.730379941	0.888170302	0.225311361	0.845959422	1.32209176	1.596723443
N-acetylputrescine	0.99188055	1.009807201	1.105263958	1.292568828	0.940077241	1.045549001	1.251702956	0.35731156	1.404837206	1.085994202	0.986351012	0.972316831	1.087246077	0.545508454	0.747481044	0.956752017	1.096363987	0.994962089	1.17486721	1.675526092	1.266031099	0.724364433	1	0.766953534	0.860590763	0.858031261	1.091189231	0.180716052	0.817834408	1.268362527	1.650665977
adenosine 5'-monophosphate (AMP)	0.981235911	2.993160591	2.345565132	1.160376146	1.338924467	6.788253758	0.959653752	1	0.247554847	0.57315586	1.65195056	5.137562634	2.163323832	1.532481252	6.1018372	0.433243934	NA	0.148498992	0.342281524	NA	25.53978728	0.094012709	0.054524088	0.045720995	0.043682782	0.864361084	NA	16.9850423	0.269234217	NA	10.25333248
5-methylthioadenosine (MTA)	0.857530201	0.612528653	1.794372741	1.839750129	1.143101704	1.503589055	0.663458957	0.774137326	1.419671657	1.524251936	1.315843056	1.226269489	1.454060919	0.928367579	1.323209086	0.902901394	0.739413526	1.464503872	0.957610738	1.144611255	1.168536913	0.788520392	0.792691791	1.622048529	0.893722251	0.773348477	0.936452246	0.554802272	1.074232318	1	0.750040268
arginine	1.020782735	0.005241345	0.812004944	0.850662138	1.020826653	0.829759758	1.032381298	1	0.873605454	1.112532448	1.123717659	1.232731855	1.042165916	0.814563655	0.86723769	0.978453845	0.989769798	1.203676117	0.787489258	1.043084363	0.966779146	1.173354153	1.112340179	1.467696462	1.009849788	0.945440532	0.959417566	0.357344921	1.282906707	1.003131891	0.946648664
argininosuccinate	0.446156901	NA	1.015511389	1.193081571	0.845287961	0.611194107	0.580804834	0.256398862	0.830764649	1.117302219	0.765527936	0.684169968	0.984488611	0.656040506	0.653771239	0.696022163	1.069940715	3.873147947	1.048132109	1.5269901	1.47976097	0.981023251	1.04967332	1.329497641	1.196376736	0.959417933	1.603152391	0.930144382	1.40504061	1.413536181	1.30401093
aspartate	1.130102964	1	1.346975602	1.016472384	1.134762896	1.718074499	0.977593973	1.139149794	1.694332248	0.962863691	1.105244183	1.83323467	1.333601654	1.223483177	1.745266782	0.393796162	0.544805783	1.233866257	0.512099161	0.612006129	0.725579887	0.754174	0.632490084	1.105064186	0.681433707	0.503637433	0.796352887	0.509291688	0.760161399	0.830865892	1.200649974
beta-alanine	0.953738366	1.882392033	1.091682402	1.035237092	1.184157394	1.083418852	0.883500333	1.205259348	0.907006762	1.028526413	0.696551226	1.246521542	1.292428901	0.678006607	0.875307189	1.07104547	0.839023333	1.071270136	0.80325072	1.120622291	0.782017944	1.052917782	0.765844931	0.997295783	1	1.0223224	0.955399741	0.474382956	1.008162049	0.981604972	0.997118365
carnosine	0.396567195	2.062738924	0.633802911	1.028107086	0.567662766	0.606557004	0.239011605	0.526121423	0.569073975	0.700527213	0.32098687	0.905869868	0.689660433	0.756329866	1	2.768194328	2.124990716	3.680038917	1.72778851	2.855402241	6.177762849	6.944813622	0.825287076	0.725870764	2.550828625	1.745293794	3.166973689	1.267343521	1.488193418	1.795197338	0.48103031
biotin	1.269465954	1.201496907	1.473242403	1.53797435	0.759532229	0.673537964	NA	0.526868181	1.180068713	1.176972356	1.014142206	0.383043427	0.985857794	0.749132291	0.563200105	1.415507418	1.550726714	1.431949272	2.846426247	2.262979188	1.030563954	0.609675611	0.741527117	3.151593292	0.957452744	0.87748029	0.667234667	0.416344339	0.905769729	0.643906436	1.385056561
choline phosphate	2.098643249	9.32468286	4.472026118	1.260823082	1.967067573	2.460966303	1.083618049	1.068085983	1.874841312	2.016704871	1.8252755	2.290921524	1.973063249	0.943888472	1.622306433	0.652060802	0.400846834	1.410754811	0.593089896	0.392022392	1	0.91598966	0.451507063	0.676213643	0.524512354	0.59091035	0.384391281	0.627858857	0.944611301	0.631199619	0.94692745
creatinine	1.036515383	1.492993844	1.057951664	1.306989097	1.084370299	1.150164004	0.847267762	0.999578125	1.191679332	1.437034034	1.071736669	0.994015065	1.321960086	1.327739319	1.262388718	0.799231846	0.748187821	1	0.890488529	0.849421267	0.846356121	0.744341194	0.868487183	0.929510877	1.019914201	0.861668107	0.842104025	0.305440496	0.835168002	1.186850699	1.60325024
cystine	1.187002413	0.804897543	0.80465633	1.131350867	0.735275377	0.630235016	0.809224307	0.619656024	1.096277678	1.640326554	1.233267405	0.662200805	1.32533306	0.493516111	0.944597154	1.136059842	1.179019122	0.512851194	1.171880022	1.22697786	0.526928623	0.98551768	0.705231254	1.222581157	1.078736559	0.970362108	1.088407452	NA	0.899542699	1.203022512	1.01448232
cystathionine	0.584463908	0.496959433	1.001640837	0.817405853	0.723813241	0.620438157	0.453508754	0.420515554	0.54027567	0.649216063	0.561424032	0.985325826	0.571658375	0.514588047	0.422546178	0.998359163	1.457406151	1.302858418	1.430653268	2.4939233	2.410395113	1.192220704	2.081444348	1.207452716	1.4107877	1.589135276	1.609867244	NA	1.260432854	2.827864265	1.147615138
gamma-glutamylglutamate	1.099101597	1.273760945	1.616920635	1.704735009	0.990348578	1.792299855	0.60883471	1.224707719	2.171632325	1.482778049	1.387969934	1.087020239	1.680361381	1.26929418	1.834291016	0.434956625	0.636136342	0.894997836	0.756406308	1.147309197	0.4295769	0.764313998	0.919527915	0.762212807	0.63980204	0.527483333	1.057350062	0.32821271	0.51792895	1	0.803836606
glycine	1.000958197	1.062211518	1.023394849	0.994592067	1.29980732	1.426400859	0.757156847	1	0.737727937	0.917594761	1.019504633	1.175884564	1.493225957	0.919640366	1.111591782	0.694394104	0.690714256	1.044486347	0.877815963	0.866341083	1.172275651	0.873468016	1.033212224	1.202576491	0.686487902	0.698460257	1.125964726	0.339055875	0.897430877	0.973156109	1.085865654
guanidinoacetate	0.953968474	0.956729518	1.34741723	0.943029455	1.362961584	1.51440528	0.367610987	0.682500595	1.043270482	1.894078981	1.352253775	2.483775876	1.177800594	0.873821187	1.561223208	0.624291844	0.554342422	0.862349643	0.601550307	0.618926649	0.718283279	1.486638285	1.217200913	1.099742121	0.552781919	0.662063916	0.912949008	1.058518745	2.320688913	1.108278202	NA
histamine	0.617287199	0.226085511	0.712721042	0.292050433	NA	0.385536646	0.340812018	NA	NA	0.243423317	0.408506239	1.123597114	0.822527147	0.527477914	0.401085872	1.736120068	2.051229739	1.5647735	1.105105479	1.531686933	2.2347855	1.332949205	0.708799757	1.554793887	0.894894521	2.031149058	0.696385246	1.566190483	8.243722618	1.246747444	2.223430835
hypotaurine	1.027358428	0.428561298	1.156217906	0.769343807	1.253248861	0.865928433	0.277059308	1.097052253	0.83820116	0.504395895	0.694414104	1.330657394	1.390748558	0.502218395	0.79404442	1	0.978993728	1.422425737	1.073253588	1.388023455	1.087324303	1.075912535	1.036782556	1.494785532	0.952850133	1.14992375	0.871903814	0.416924099	1.181491272	0.943735037	0.72360271
isoleucine	1.172077242	1	1.083036229	1.030300819	1.172014955	1.051300644	1.094195156	0.985696965	1.022078383	0.928218117	1.168882177	1.189878211	1.179875019	0.954189043	0.810309972	0.77712689	1.140730583	0.958192696	0.930084674	0.958205044	0.963394179	1.213830381	1.107095549	0.752445946	0.74175825	0.742960047	1.216382158	0.327849946	0.851485605	0.834447913	1.052491734
citrulline	1.485138657	0.996351613	0.930028086	1	1.028229926	0.584178773	0.741145911	0.806198549	0.840497674	1.194965976	1.192965227	0.870927116	1.176356336	0.657640212	0.749052228	0.876991684	1.152962186	1.065005176	1.037589904	1.258256732	1.116313588	0.891841145	0.968437241	1.226592852	1.019928639	0.95876858	0.952454021	0.355775508	1.066489059	1.010761943	1.358445431
leucine	1.178082562	0.923194081	1.075770369	1	1.161366428	1.020656448	1.139765381	1.003071871	0.857447312	0.975619934	1.143561787	1.133544501	1.107454587	0.976888624	0.83873117	0.771495	1.060398927	1.067694593	0.850549513	0.891687572	0.918814649	1.117939464	1.032308079	0.81124625	0.699573936	0.721746294	1.185116046	0.303676307	0.845024244	0.812737943	1.034547587
lysine	0.936664645	1.172858395	1.022673194	1.007342477	0.903626256	0.868817838	1.057557424	0.952738115	1.026380899	1.215390958	1.033825652	1.041539235	1.112292041	0.857078791	0.79082328	0.945707861	1.100503185	1.060725986	0.892292113	1.015602578	0.864624649	0.962300144	0.92307299	1.384382269	1.17078869	0.990290329	1	0.342030365	1.115634305	0.871355944	0.797522901
methionine	0.800217748	0.907350516	0.634235452	0.797707037	0.748975153	1.300972994	1.080516435	0.6598941	1.408774246	0.61905732	0.729827018	0.852692978	1.020485435	0.627210056	0.549911456	1.480295738	1.558300479	1.492135446	0.731036525	1.525063409	1	0.677734674	1.450881435	1.461458474	1.41994109	1.251832275	1.639879163	0.476630859	1.444484533	1.399218807	0.606810097
nicotinamide	0.672477624	0.768653541	0.698298424	0.807763992	0.893595966	0.951146639	0.338364866	0.570810673	1.283109283	0.867758972	1.059571234	0.630653968	1.051075809	1	0.815141484	1.306104366	1.070373239	4.118308164	1.002081328	0.954073144	1.737225573	0.878941461	1.254032389	1.821698013	1.012805138	1.011895878	1.142922889	0.700476454	1.407099263	1.27185338	0.645158099
ornithine	1.120485447	3.553035394	0.985239509	1.471747503	1.391792994	1.081901318	1.771088704	0.794848299	1	1.024301545	1.059542764	1.602551082	1.542489516	0.820171503	0.670046631	0.656536672	0.819746205	0.703504725	0.734251243	0.774963186	0.887385691	1.161037425	1.247927756	0.957267395	0.682793744	0.552062158	1.217149675	0.399705457	0.819867073	1.079363684	1.052609108
glutathione, oxidized (GSSG)	1	1.00194907	2.12021021	0.301572334	1.793813913	4.539709854	0.860631778	2.627229843	1.357966865	0.210895287	1.081846006	2.11601495	0.854058401	2.092941592	2.699810026	0.384207604	0.667531645	19.78753077	1.084477652	0.951616271	1.165194827	0.999346104	0.772387914	1.472599455	0.474969542	0.408556633	0.839270022	2.686336323	0.847357686	0.936360987	0.414246677
phenylalanine	1.097058057	1.092510255	1.113114623	1.033956756	1.118670571	1.022588687	1.068408482	1.063151706	1.137788527	1.162324278	1.151468575	1.10122948	1.24819362	1.037499031	1	0.607521297	0.687868914	0.833713953	0.636962075	0.736992904	0.660321152	0.761995083	0.789043631	0.670911178	0.648813818	0.689588537	0.873645215	0.238377082	0.802476229	0.799058168	1.051918167
phosphate	1.236744133	1.001465319	1.11384852	1.168419924	1.253573849	0.915954903	0.652449426	1.07023353	1.21578864	1.159788229	1.13151785	1.205497759	1.169143721	0.987921966	0.999069097	0.959668454	0.923587353	0.936451076	0.766702283	0.792674035	1.038476292	1.004190514	0.954755882	0.728000763	0.970008544	0.835205234	1	0.389099764	0.993287787	1.081009964	1.236890845
proline	0.847586361	0.927738344	0.713290214	0.914132384	1.069262117	0.679975253	1.070549231	0.818549006	0.892066027	0.793209776	0.742428251	1.048453655	0.939575741	0.608610474	0.684116741	1.058449823	1.014839462	1.058627622	1	1.181283576	1.149745734	1.162942408	1.34135345	1.12156298	1.027323029	0.781310464	1.249479195	0.391844186	0.928608549	1.292672292	1.072897877
serine	0.978745015	0.987066306	0.957484436	1.072780664	1.044289128	1.186121631	0.881461512	0.891010601	0.91309466	0.908797843	0.955144556	1.119179895	1.276286483	0.747463774	0.98556512	1.043425755	1.124693689	1.243415159	1.000206767	1.199571989	1.135991484	1.023674349	1.156986417	1.286157296	0.87104936	0.828323968	1.269224544	0.390583622	0.986862048	1	0.924301685
serotonin	0.376429567	0.25234804	1	0.263635375	0.230095687	3.596175825	0.237322178	0.516757316	0.581069669	0.178990899	0.272467753	1.208329086	0.876769821	1.062116502	1.804777684	6.107208895	5.038295847	5.100225564	0.206769895	0.369481543	9.198177831	6.918640759	1.094794592	10.09727859	2.533231323	0.491494209	0.581696648	3.85157505	11.86383901	7.487142939	0.172638535
spermine	NA	1.366291039	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.633708961
taurine	1.526338012	1.126364418	1.333538411	1.119949984	1.584075299	1.27137319	0.589123167	0.703584559	0.907325111	1.252108682	1.277323024	1.648366699	0.998196364	0.715561213	1.150645559	0.706986943	1.216023636	1.132489098	0.923690149	1.095206603	1	0.856224882	0.605371101	1.096155878	0.904053534	0.820276329	0.903310865	0.463690549	0.941653111	0.779230758	1.085098917
thiamin monophosphate	1.410583374	1.305786527	1.208762134	1.138455999	1.174788663	1.435329014	1.41572025	1.180900407	1.592557401	1.385820874	1.06249936	1.07547914	1.418419051	1	1.343981618	0.656241175	0.53782688	0.764492511	0.758118233	0.471376865	0.846972158	1.247963404	0.705291687	0.489761473	0.590039242	0.522936503	0.660562148	0.303129875	0.777411475	0.916963372	0.833903261
urea	1.083066489	1.215452063	1.077523654	1.743615647	1.177185354	0.848935904	1.157795965	0.850424382	1.173600356	1.754684269	0.920314431	1.012653077	1.362280945	1.222848523	1.088199426	0.921539483	0.793134963	0.964577607	0.918760323	1.105454452	0.895099901	0.961764023	0.890107243	0.903541188	1	0.694609757	0.899075086	0.272293915	0.619344391	1.102915738	1.595302035
glutamate	1.052297165	1.234736115	1.692667208	1.219302866	1.313313186	2.112689479	1.021935442	1.413255454	1.830142793	1.253092739	1.125397669	2.085649289	1.414185231	1.068229385	2.103968849	0.388952652	0.591906093	1	0.572741809	0.692740378	0.465273662	0.675859332	0.802258527	0.673482052	0.541801476	0.477156229	0.949161371	0.31047474	0.630876706	0.773533169	0.760639347
glutamine	1.058759926	1.050119649	0.941173197	1.235994698	1.085255932	1.077426215	0.893728675	1.015937951	0.980641923	1.129934602	1.173421971	1.07384757	1.274564969	1.09768753	1.047278337	0.724252693	0.916935439	0.988510488	0.886467121	0.938005994	0.999228054	0.881253029	1	0.965701437	0.756056263	0.919400218	0.972430583	0.313744384	1.073965323	1.030669651	1.170889407
threonine	1.093049784	0.879952248	0.979365789	1.07423148	0.996951115	1.143566903	0.903664648	0.820129738	0.92541151	0.826878011	0.855115469	0.999077503	1.406224622	0.633723715	0.769209934	1.304429037	1.230280837	1.047990504	1	1.254338461	1.026522461	1.083483644	1.274227523	1.137404812	0.864600653	0.724597977	1.175045896	0.365680002	0.962500294	1.145616817	1.109235422
tryptophan	0.820741954	0.895037946	0.813713116	0.807714223	0.957151367	0.736590915	0.696203884	0.880657739	0.942795452	1.018575428	0.840385205	0.998199774	1	0.817022317	0.902508001	1.179705551	1.179902451	1.441767063	1.250547766	1.293947673	1.018968568	1.296736974	1.140075026	1.330227722	1.292265457	1.067626961	1.1177709	0.297716091	1.107899944	1.17244529	0.657967784
valine	0.793460883	1.17668068	0.551315906	0.673590489	0.704056838	1.163315936	0.831149279	0.59190757	1.045537274	0.66166486	NA	0.909579078	1.522280383	0.679583258	0.975274257	1.038301442	1.361136124	1.184667364	1.148578823	1.219959374	1.149946345	0.653187549	1.31244009	1.024725743	0.956670827	0.849631207	1.561002261	0.311529526	1.063971741	1.071053221	0.632783677
pyridoxamine	1.08392559	2.355120455	0.547249564	1.49399955	NA	1.70976937	0.618728202	2.517729472	NA	0.640503995	0.546353213	1.580533477	1.032757149	0.847238094	2.056797183	0.898432024	NA	0.715257924	1.270357988	0.967242851	0.702925671	NA	NA	1.897743831	0.332546018	0.728847616	1.627364602	NA	0.797029724	NA	2.625746074
adenosine	0.619008608	1.028698567	0.520547544	1.69072112	1.028196402	0.734895178	1.006742578	1.425009668	4.497521246	1.627462947	0.898509449	3.714949683	0.993257422	1.111926061	3.841751934	4.244195317	0.786585221	6.889756376	0.559496515	0.870215913	1.854262083	0.745136419	1.552160136	0.855312231	0.71961029	0.684678642	0.475939132	0.318156577	1.401961377	NA	0.468993122
betaine	1.266919244	0.916111658	0.994868312	0.892164944	1.604281691	1.312312338	1.084172078	1.039201079	1.209351378	0.895144031	1.662446084	1.516477947	0.93879513	0.901408927	1.206331002	0.927072195	0.964006794	0.795560207	0.878908084	1	1.127070336	0.898201274	1.266561583	0.874865263	0.766817548	0.877376511	1.123168928	0.318392642	1.064161157	1.173019857	1.075785502
cysteine	1	1.568841175	0.680725908	0.889649012	0.697299946	0.879411872	0.984367086	1.056623113	0.736659434	1.006704791	1.317313133	0.596003705	1.045680415	0.832526249	0.87879016	1.201308561	0.554081509	4.936681223	1.4920284	0.574062983	1.940502183	2.049925166	0.57251726	0.561657837	0.424456886	1.342243205	1.184310733	0.660217405	1.979635802	1.160914977	3.092996103
dimethylglycine	1.298686082	1.732842727	1.33376982	1.500035062	1.539137299	1.613548484	1.093660186	1	1.913043015	1.923322413	1.968202591	1.149799431	1.633293862	1.460291776	1.087616003	0.680494141	0.752842263	0.86939009	0.959608464	0.916710289	0.795147411	0.608592537	0.869972578	0.722853468	0.995998887	0.734994259	0.778092726	0.292531746	0.758846688	0.775184857	1.743634197
alanine	0.752148478	1	0.717824739	0.928288521	1.051372675	0.791717027	1.002862617	0.924637937	1.154751191	0.711144268	0.632673121	1.151761373	0.850836666	0.683259244	0.69030965	0.991749641	1.674914522	0.97261546	1.243488914	1.3974649	0.966988023	1.047201564	1.064220299	1.603478187	1.09941829	1.024318607	1.805286	0.399985978	0.97563319	1.437557738	1.070666449
tyrosine	0.953269987	1.265096356	1.15766936	1.002311459	0.833721452	0.992671411	0.950789429	0.886408339	0.976339792	1.121590428	0.94052348	1.045255506	1.294436307	0.994801664	1.005908982	0.660414241	0.894460781	1.58707954	1.49458979	1.139933586	0.779528748	0.911894451	1	1.002126546	0.718410678	0.972932204	1.03374393	0.39187469	1.26490999	1.140097037	1.101848955
cytidine	1.085127786	1.287820284	1.366498564	1.311319317	1.006058304	1.20441151	0.399427845	1.030245387	1.727160329	1.342816356	1.246001948	1.001031847	1.311971622	1	1.14558497	0.629403136	0.917652233	0.825514715	0.622791404	0.631020037	0.647502299	0.817192447	0.722344292	0.762817437	0.415984205	0.501922836	1.000027676	0.295476098	0.71033099	0.590646895	1.069692813
thiamin (vitamin B1)	0.837996869	0.8658712	0.758104462	1.026699819	1.064483285	1.618156854	0.669181818	0.71750107	1.839085872	0.776980315	0.94313363	0.930694073	1.332833113	1.038890792	1.154912089	0.656585294	0.98014325	1.042350806	1	0.88313523	1.302788716	1.591234715	1.424409553	0.877297488	0.769634582	0.664649293	1.38940387	0.32819187	1.170918543	1.63190407	2.162759875
adenine	0.878674651	0.322892978	1.85148302	1.856374214	1.505425908	3.148270474	NA	0.850435833	1.851123455	0.424049331	1.463562547	1.357865297	0.268598679	0.687793884	1.121325349	NA	NA	0.386624927	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.759345444
cytosine	0.773208542	0.374056856	0.489423521	0.912933366	1	0.975669295	2.061657233	0.544694373	1.466997406	0.261837054	0.802327603	0.438879255	0.880591944	0.359348619	0.753866374	0.333506824	1.191781323	2.366522002	2.648264021	3.988215565	0.680953187	1.73285526	2.066605735	1.239158137	1.855920357	1.636023171	1.677429982	1.125656025	1.654857447	1.450798669	0.783524212
asparagine	0.961658052	1.151751635	0.821724472	1.212967091	1	0.859397049	0.961506108	0.809314221	0.963580541	1.054733706	0.884870457	1.182829225	1.305860454	0.679077625	0.738640751	0.979982002	1.123904747	1.075503869	0.831384233	0.988174656	1.1360047	1.264193679	1.435083716	1.315520721	0.865594337	0.783871696	1.354644632	0.488708319	1.162761689	1.216316095	1.067114327
trans-4-hydroxyproline	0.787385125	0.936819646	0.66363574	1	0.74969142	0.833156539	1.114871803	0.805371685	0.726746921	0.771104062	0.578597657	0.978650401	1.000175553	0.677281758	0.792194289	1.005707233	1.195254888	1.282132014	1.103192059	1.324260227	1.289667189	2.021062709	1.526341306	1.674250903	1.125306201	0.994564758	1.687784499	0.580661867	1.61961688	2.263508701	0.795366506
xanthine	NA	NA	0.98573526	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.921483317	NA	NA	NA	NA	2.738425895	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.01426474	NA	NA
picolinate	0.707051609	0.955066751	0.352100357	0.663400769	0.600338688	0.377710734	1.011078457	0.384138402	0.883155632	1.037110961	0.639035809	0.709340217	0.545621722	0.799499367	0.514853756	1.540662661	1.380453529	1.521918929	0.857040511	1.292742055	1.103286175	1.069040084	1	1.116401279	1.507705144	1.129939743	1.283011361	0.491911366	1.35640095	1.339757575	1.202986946
sarcosine	4.234414058	2.709071473	2.808001475	2.536306408	3.11858795	3.272879054	3.073875125	2.904551156	1.391558526	2.766569252	3.447090022	3.072206022	2.567817675	3.057619158	2.490011572	0.302359803	0.257568687	0.308870404	0.34619832	0.377025048	0.411583818	0.259034882	0.307606721	0.245419288	0.26644766	0.292812486	0.33778515	0.155121835	0.288417783	0.28091993	1
pipecolate	1.05578536	0.711204298	0.935550161	1.740905394	1.028476646	1.220029074	0.824737667	0.965864407	1.148872009	1.210787477	0.807886239	0.890367329	1.107886118	0.985009299	1.039235431	0.879826228	0.797197656	0.805780266	1.010534788	1.417238375	0.748292133	1.223811968	0.96070922	1.540490678	1.159391987	0.820177899	1	0.252069068	0.78297874	1.007556554	1.296143321
phosphoethanolamine	1.374221465	1.330673595	1.581375251	1.020803329	1.256663546	1.255114333	0.987454199	0.970387935	1.292051074	1.280161978	1.446182638	1.199470951	1.456221567	0.816206273	1.205444884	0.692464511	0.446383516	1.363190794	0.802089461	0.473796166	1	0.789698654	0.388125717	0.83203572	0.629084099	0.613566687	0.483577616	1.128983962	0.997910659	0.711144296	1.425126647
gamma-glutamylcysteine	NA	NA	NA	NA	NA	0.618574812	NA	1.304662049	NA	0.694515171	NA	NA	0.903990482	NA	1.318249035	0.748351661	NA	2.73652142	0.520174785	NA	1.464281346	1.625701865	NA	NA	NA	NA	NA	NA	1.012552953	0.987447047	NA
3-ureidopropionate	2.989873763	0.089504523	1.092306013	3.91414697	0.946072702	1.55032939	2.126320347	0.581591156	2.084409417	3.534439825	2.468348084	0.964336711	3.633709314	1.424045531	0.837594226	0.50145973	0.842519168	1.008171313	0.743142018	0.915285597	0.696557138	0.899466879	1.152887055	1.339067864	1	0.726155713	1.727868317	0.395317084	0.745672882	0.926454253	1.943288065
4-acetamidobutanoate	1.580760771	1.78295552	1.048895353	1.521716855	0.773121596	0.947948767	0.730359311	0.786824381	1.474324048	1.055296161	0.900111904	1.028697962	0.716736075	0.872639843	0.718602532	0.855481975	1.16255213	1.377425014	1.051577494	2.341693406	1.048673326	0.671853248	0.611915285	1.097068226	0.971302038	0.824748364	0.82119236	NA	0.517273334	1.315125484	1.51218154
2-aminobutyrate	1.450594148	2.516287177	3.496016772	2.086191373	1.164938809	1.270755118	1.088418108	0.904010792	0.789478337	1.762104484	1.22531599	0.929382697	1.688468985	0.920388039	0.693000542	0.799791898	1.51472397	0.936996533	0.964658292	1.004844966	0.995155034	0.718285833	0.9572488	1.109425047	0.724219658	0.73341925	1.158484906	NA	0.738738506	0.885297803	1.281076714
gamma-glutamylglutamine	1.061403873	0.058268132	0.783247605	1.154059123	0.915706691	1.057674208	0.708758172	1.043410402	1.330207281	1.197428087	1.157998589	0.718145613	1.387918417	1.124167835	1.265283332	0.745372934	0.84700275	0.489114257	1.163439759	1.223313072	1	0.848405568	1.2219873	0.613978543	0.663711914	0.73959852	1.004979024	0.206279342	0.798854697	1.076234621	0.903662141
tigloylglycine	NA	0.973690225	NA	1.218204331	NA	2.360890432	NA	NA	0.588529852	NA	NA	1.279597218	0.872510327	0.969706066	1.25430736	NA	0.812768411	1.158991135	1	0.774472048	NA	NA	NA	NA	NA	NA	1.242034241	NA	NA	NA	NA
isocitrate	NA	1.119494524	0.668905751	1.040934434	NA	0.467216779	NA	NA	0.975350857	0.669600532	0.956342524	NA	0.728716104	NA	1.035098897	0.599923044	0.670438631	0.652234126	0.462543365	1.174731162	0.678666955	1.283846033	2.239780412	1.537945785	1.024649143	0.531501147	1.783683242	NA	1.375198815	2.175835645	1.305402934
N-acetylglucosaminylasparagine	1.615104563	1.507513129	1.23781451	1.111835148	1.128787504	1.428102119	1.048084928	1.265432404	1	1.040826062	1.089937042	1.057296893	1.073547214	1.154605308	1.008019405	0.337040021	0.202298716	0.880041942	0.45050425	0.365787472	0.448690659	0.321487235	0.272587766	0.336616999	0.333889861	0.302806792	0.25801153	0.167358952	0.317180518	0.344258385	1.745273636
acetoacetate	0.751588613	0.78615787	0.917244515	1.028641142	0.258951124	0.819815582	0.447204803	0.712837555	0.25454297	1.077274271	0.686188648	0.258126305	1.176170102	1.732514142	0.685147094	1.588722072	1.281633473	1.239636204	1.159072276	1.105410307	1.638568052	1.103701635	1.321196747	0.690499461	0.874420935	1.302633516	1	0.377042645	1.69226385	1.729360296	0.396847249
creatine	0.732543304	0.920255198	1.418362706	1.139530203	1.463145971	1.243999228	0.848805501	1.039340668	0.685924909	1.229208731	1.032855631	1.631058074	1.595460175	0.71723913	0.715698989	1.096049517	0.84345388	1.13452255	0.889477345	0.862697399	0.874919418	1.039873196	1.042226931	1.034526063	1.017252415	0.662478718	0.982747585	NA	0.726518881	0.769045535	0.706147825
gamma-glutamylhistidine	0.43568171	0.722533918	0.958702289	1.501069857	0.764438711	1.091510065	0.836119107	0.753293541	0.941870707	1.283706083	1.159327782	0.549401253	1.165812855	0.387001988	1.094652458	0.70453669	0.862134041	1.042065271	1.158830174	1.279425412	1.358926959	1.110777437	1.245467415	1.21159028	0.647464813	0.837139203	1.275730675	0.291022161	1	1.399011751	0.478976073
N1-methyladenosine	1.053288551	1.809521004	1.498782248	1.314722811	0.735863529	0.955461071	0.413570599	0.813229049	1.39661407	1.438035222	1.153531895	0.527506936	1.241374427	1.02835254	1.066520495	0.943003403	0.661638528	1.089818019	0.966789889	1.01192012	1.368507561	0.99056397	0.939932145	0.954436629	1	0.98289978	0.93111016	0.183715199	0.901500585	1.074743941	1.381848048
choline	1.67188884	2.125749754	1.694372659	1.494663133	1.294074792	1.252387487	0.752379921	0.93521397	1.635325579	1.507738287	1.575242725	1.13456686	2.010358463	1.263866883	0.919439132	0.718295078	0.790105533	1.048345017	0.814182464	0.825907929	0.937953104	0.957436994	0.949057498	1.150062165	0.879499265	0.680189556	0.982953434	0.338385835	0.880278793	1	1.313849397
anthranilate	0.738918718	2.179407601	0.737763589	1.87139941	0.678215386	0.571591287	0.754606169	0.529441623	1.024072623	1.160655928	0.58208936	0.780652381	1	0.669267805	0.739619149	1.483245457	1.420004192	1.718902272	1.293259807	1.824998146	0.89765459	1.244329641	0.950001129	1.410081427	1.681319596	1.049867299	1.714015382	0.282278012	0.947628307	1.596225673	0.729522888
gamma-glutamylleucine	0.820367028	1.234962384	0.850665688	1.088135156	0.998452628	0.745822341	0.899138752	0.688248874	0.77782091	1.192128792	1.04983172	1.025197956	1.158065106	0.702972616	0.785247804	0.783522473	1	1.127894538	0.969511158	1.373568742	1.020098719	1.167144486	1.250827709	1.175529626	0.507777926	0.612971325	1.416210196	0.285756261	0.765224865	1.089183848	1.215107627
3-methoxytyrosine	1.188153355	1.352754593	1.462392383	1.053379741	0.969240474	0.682676459	0.996790532	0.627845174	0.763125664	1.038550408	1.167380424	0.826460462	1.201692592	0.68600983	0.698853708	1.02476036	0.982448552	1.503370542	1.424616933	1.11984666	1.960248107	0.668688917	0.999915145	1	1.011363798	1.136367084	0.74306987	0.247952031	0.783470565	0.844388876	1.645211142
carnitine	1.395174688	0.564089951	0.95705051	0.930416334	2.189341885	1.397954682	1.467186018	1.371208339	0.919585029	0.842195956	1.500153167	2.526915835	1.107095205	0.825704105	2.034564683	0.754598006	0.866706197	0.632598323	0.876824891	0.963615961	1.213278471	1.42858092	1.462456609	0.979769864	0.878442461	1	1.406178858	0.409962436	1.483210377	1.536460933	0.803020279
xanthurenate	0.9007869	2.25492353	1.075075724	1.262509674	1	0.452450077	0.634232723	0.331370338	1.441251576	2.119964014	0.585233143	0.526510256	0.905226229	0.715600115	0.714531533	1.298627344	2.123212974	1.347043525	1.26534613	1.826469398	0.717257988	0.317333417	0.63227824	1.200952295	2.059237536	0.774599969	1.098335055	0.175247404	0.767235791	1.213769383	1.148365895
methionine sulfoxide	0.803647054	0.807727297	0.501513909	1.14523425	1.375437513	0.810541672	1.949418932	0.556036698	1.096877518	0.79357497	0.669114542	1.567512979	0.931905856	0.686302534	0.597019642	1.146223009	0.827350945	1.022438088	1.053298915	1.302282472	1.200327207	1.300760717	1.365851544	0.945217787	1.257462438	0.768126492	1.051417606	0.374392292	0.810009447	1.297578234	1
anserine	0.687089343	5.233132629	1.098513841	2.370376924	1.139713082	1.813403572	0.748396132	1	1.245838873	1.738093794	0.704087737	1.666588306	1.803071743	1.79782494	2.593564472	0.868701014	0.602110012	1.148047974	0.681828216	0.996037303	1.707036799	2.008573345	0.409933958	0.42486211	1.264376678	0.853160299	0.978867863	0.959019833	0.632469342	0.813052212	0.779787634
5-hydroxylysine	0.772461189	0.664120373	0.738361833	1.345486469	1.18902437	0.748992313	1.158726064	0.789424168	1.04155458	0.896914746	0.961845622	1.077470264	1.046004944	0.688059157	0.667808825	1.097971814	0.878232275	0.917695789	1.067371245	1.542635643	1.272920463	1.261876624	1.323083267	1.194460841	1	0.827311813	1.092350683	0.317697341	0.995522863	1.337652166	0.946984469
4-guanidinobutanoate	1.955515816	1.901789648	1.740011857	1	1.765067172	1.009088823	0.915010593	0.811978782	3.633909365	1.915410415	3.241715774	1.314987463	1.572121867	1.628038039	1.220715222	0.451639704	0.535363193	0.831592201	0.585420729	0.768787229	0.580560757	0.593103942	0.659935071	0.429472188	1.098556746	0.901158749	0.615088576	0.296158327	0.732616489	1.206193854	1.766693841
2'-deoxycytidine	0.983635469	0.981573453	0.943208796	1.048045468	1.050191534	1.115642705	1	1.143152781	1.371039558	1.403288454	0.861895796	1.178983542	1.372835629	0.973540446	1.306505864	0.960352221	0.963549792	0.885781245	0.890883123	0.828258004	1.107967629	1.152448676	1.176733308	0.883556993	0.960325054	0.932969413	1.098579424	0.414563443	0.899649695	1.152128683	1.117477764
glycerol 3-phosphate	1.143012379	3.42418716	1.979734896	1.017559367	1.39722465	1.241580909	0.64047054	1.4691118	1.19383808	1.478986554	1	1.434835692	1.555367583	1.660900497	1.263542358	0.429956645	0.275450048	1.137161424	0.514244132	0.158186537	0.610487121	0.680013158	0.213669058	0.34505067	0.24540237	0.375848794	0.296231131	0.445410785	0.513492156	0.664485579	1.275237383
imidazole lactate	1.05946592	2.539585261	1.095746467	1.325248974	1.010278247	0.920000303	0.938825246	0.738952209	1.200954625	1.449513033	1.449432261	0.674483469	1.523475017	0.954410471	0.991838234	0.741437213	0.778982348	1.251294562	1.030058572	0.954211065	0.850523693	0.948170828	0.836264897	0.901547669	1	1.133978164	0.668074709	0.450132706	1.013846101	1.028947956	1.729951171
kynurenine	0.40282504	2.309841685	1	0.621361144	0.6015919	0.386323692	0.448360695	0.239555069	0.712293102	0.771103005	0.489281288	0.703686021	0.577234455	0.511752741	0.410040726	1.825848992	1.645149772	2.090652952	1.677049269	2.166707008	3.843224519	1.344026952	2.069868158	1.775986874	1.867913884	1.87618228	1.67449863	0.502908964	2.366949177	3.211864697	0.94045739
glycerophosphorylcholine (GPC)	0.721946704	1.148046107	0.957836708	0.602440153	0.824970029	0.774163787	0.988846807	1	0.837045256	0.592753832	0.808920882	0.949070026	0.615591395	0.808370913	0.806426723	1.118948177	1.181916149	1.147874186	1.069302432	1.203083755	1.00004894	1.58137993	1.281022515	1.685296421	1.549651085	1.237032244	1.181267599	0.427712279	1.500187771	1.471138934	0.348208792
N-alpha-acetylornithine	1.359630293	0.654064999	0.682036764	NA	1.704159207	1.201482954	NA	0.730237441	1.682224243	0.208213425	0.912035171	NA	NA	0.559379072	1.224880248	0.711836444	1.490883867	0.45453182	2.096748188	5.196852239	0.767367523	0.745001359	1.070041901	1.79878889	1.139483872	0.926545993	1.332820893	1.048772486	0.57747073	0.623243562	1
5-aminovalerate	0.697729762	NA	NA	NA	0.926977409	1	NA	NA	1.113742088	NA	NA	1.114497596	0.754569249	NA	NA	NA	2.659479126	NA	1.655152123	6.799550779	NA	1.436065787	0.948940989	1.421105975	0.841588239	NA	0.856397691	NA	NA	NA	0.874379536
cis-4-hydroxyproline	0.282586469	0.259667475	NA	0.280139958	1.114045604	0.833244274	NA	NA	NA	NA	NA	1.0737983	NA	0.627196073	NA	1.144036957	1.562088207	1.460606159	1.696742073	1.388665581	0.88623221	NA	NA	0.745177369	NA	NA	1.010911066	NA	NA	0.989088934	NA
1-methylguanidine	0.63532723	0.699645386	0.63160836	0.87092169	2.984093195	1.179867299	1.900657407	0.297606105	1.421446498	1.421979942	0.642465225	3.789512991	0.727608035	1.200559863	1.123027526	0.551302112	0.400855543	1.325390939	1.052028613	0.779103204	1.309042137	1	0.975517441	0.977966205	1.427680177	0.78638345	1.141733644	0.365267179	0.713118669	2.114334922	1.78698802
5-methylcytidine	0.926677841	1.001333132	0.984610937	0.920848926	1.025404802	0.924185464	0.800800742	0.976585839	0.971974994	1.201052412	0.994857403	1.027238634	1.013100848	0.889536115	0.990303916	1.050511858	0.987235108	1.072205523	1	0.916390491	1.109990182	1.126611374	1.190084695	1.017667187	1.001196765	0.852199456	1.1128481	0.349757149	1.021953461	1.169249681	0.892623295
mevalonolactone	1.091332444	1.286480085	1.143834514	1.148995033	0.625885383	0.973843253	1.140925398	0.587218287	NA	0.558929721	0.39855809	0.907221047	2.26477555	3.45659093	0.923088952	0.537535645	NA	0.683088032	1.988232453	1.226490203	0.627023733	NA	1.215267685	0.474052525	0.594779689	1.156945083	NA	0.510893662	2.152364088	1.145844449	1
hexanoylcarnitine (C6)	1.894990801	1.815889984	2.801967874	2.560276925	1.3276659	4.015126296	1.313045588	1	4.397157253	1.958823987	2.252123933	1.610236527	1.714324212	3.711084781	3.623426513	0.266630233	0.214085589	0.252221926	0.251742325	0.295204219	0.51546197	0.390210568	0.444816369	0.25177813	0.263055364	0.476279742	0.403455205	0.248247546	0.465676212	0.525138333	1.815897993
acetylcarnitine (C2)	1.520019311	1	1.89403969	1.772614395	1.578236842	2.990579849	1.09419978	1.471559627	1.643849449	1.504429928	2.202007325	1.574345471	1.73969586	2.305470306	2.801749287	0.461933858	0.582711064	0.475092356	0.571232642	0.676899744	0.774579763	0.720767845	0.837435189	0.655282526	0.500334438	0.718864723	0.888612963	0.232684387	0.77665985	0.8427609	1.072873874
cysteine s-sulfate	1.239764828	1.772531941	1.390069833	1.901025971	0.632470022	0.8385877	0.572031618	0.949047313	1.449723168	1.402937201	1.102457771	0.423829362	1.606794641	0.96882914	0.975150841	1	1.219839757	0.107219623	1.469407653	0.986953776	0.899314173	0.918984413	0.85244036	1.040248215	1.019083021	0.83741722	1.700486869	0.834955967	0.741723542	1.485392344	6.686261459
iminodiacetate (IDA)	5.928638291	3.321866005	3.887011057	3.154755132	4.058383464	4.514847427	3.959367644	4.162634029	2.360404308	3.946324745	4.621146242	3.946253808	3.517729791	4.050450795	3.130294468	1	0.170709486	0.155006886	0.342681113	0.175205609	0.403206822	0.249011898	0.17177765	0.158400017	0.195605741	0.359270061	0.18474556	0.253481498	0.25521601	0.199219965	0.846670162
homoarginine	0.787849339	0.856384781	0.74704764	1.020512327	0.753098928	0.855018031	0.681934155	0.723499161	1.112720223	1.257051271	1.002595689	1.282327095	0.866867079	1.188789939	0.780686861	1.098708685	1.222933577	1.496405442	1.046811042	1.494918263	0.683498305	0.865081703	0.980421225	1.827529296	1.168338886	1.020113938	1	0.238020372	1.321834646	0.78870912	0.844220974
homocitrulline	1.407633304	1.068155776	0.589717509	1.503482197	1.756141662	1.033773554	0.91957967	0.46459439	2.039256941	0.918285465	1.061930546	1.04084252	0.966226446	0.739000602	0.859148006	0.407300815	0.705620315	0.887828757	1.058512702	1.114453082	0.716523631	0.826908192	0.565851592	1.555488124	1.116246914	1.467201569	1.186086587	NA	0.396435039	0.774391018	1.171241668
N-acetylglycine	0.902329836	0.92752291	1.506875802	0.894720014	0.694945737	1.635065747	0.881414226	0.836571499	0.979341634	0.957380159	1.055555243	0.416716952	1.285657353	1.271311891	1.521708171	0.861009727	1.070724225	1.260338752	1.142935064	1.548597258	1.35209961	0.994996397	1.345271092	1.333742373	0.936306374	0.960902213	1.445026231	0.391229482	1.064801409	1	0.967094094
butyrylcarnitine (C4)	2.574107144	1.129529853	2.765091738	1.821196396	3.016468625	3.863831579	6.450315254	1.362895492	3.168364956	1.593112268	2.718647645	3.59718711	1.190599815	2.49750734	4.030040536	0.256383199	0.628974772	0.265201454	0.268133414	0.344956625	0.437078218	0.74650044	0.476424191	0.337014915	0.497022011	0.388822705	0.52404739	0.193737828	0.561768118	0.691875797	1
isobutyrylcarnitine (C4)	1.86760492	3.623089472	3.125075394	1.892967381	3.142173306	3.211094316	1.082280424	NA	4.124440408	1.738647951	3.055847128	2.217742061	2.157669896	NA	1.99758291	0.345766279	0.51030815	0.756027523	0.973830262	1	0.614827296	0.489783864	0.372196704	0.641928538	0.451769888	0.489454885	0.601771891	0.24181033	0.661806228	0.568348637	1.696776869
2-pyrrolidinone	0.752724225	1.374070051	0.678498711	1.156429373	0.72934607	0.72194636	1.029401613	0.549661085	0.877773169	0.741182707	0.907496005	0.484640797	0.883957602	1.059417392	0.60333926	1.123983763	1.372796764	1.136755787	0.779118822	1.634531161	2.369910841	1.601095056	1.63981066	1.266881201	1.132810483	1	0.296461191	0.61700534	0.980911575	2.109878269	1.24949025
indolepropionate	0.480989203	1	0.490680633	0.614347754	0.780840883	0.881159584	1.28776759	0.872343406	1.345889447	0.442718205	1.233628597	0.779704078	1.033679506	0.952578835	0.876513849	0.916182089	0.83482568	1.290454356	1.183564406	1.258209295	1.176975263	1.222083763	1.321979924	0.987623366	1.30215853	1.178513748	1.133822019	0.380522795	1.298111221	1.187925023	0.620082265
trigonelline (N'-methylnicotinate)	0.959297434	0.788203387	1.082677533	1.389753941	1.460530231	1.721387691	0.931480043	0.998118688	1.600818189	1.152072056	1.105181578	1.108109096	1	0.971462882	1.024872187	0.876223682	0.914797347	0.95221768	0.944212868	1.162330932	1.045696022	1.091052105	0.98569462	0.887773017	1.131731753	0.976602813	0.869813914	0.320158298	0.755174068	1.208192499	1.562384084
gamma-glutamylvaline	0.955357799	1.071570253	0.829453	1.25877574	1.013435319	0.905829915	0.832703948	0.838474906	1.078727772	1.198849266	1.075979961	0.970271046	1.217968497	0.799605515	0.912037337	0.848778425	0.969446888	0.896162881	1.207724244	1.421315134	1.061764316	1.102290048	1.130116956	1	0.781053008	0.728290227	1.265706692	0.318388601	0.795362491	1.158655666	1.382653171
3-methylcrotonylglycine	NA	1.312792196	NA	0.94628943	NA	1.973000507	NA	NA	0.506147455	0.601208558	NA	0.601110868	1.369270632	1.680639354	0.796740895	NA	0.983597482	1.234696488	1.695292766	2.012266999	0.740001954	NA	NA	1.792642592	NA	NA	0.91882475	NA	1.016402518	0.517577116	NA
2-methylbutyrylglycine	0.929996375	1.140996834	1.215015909	0.908709997	1.140681691	1.165408725	0.288263327	0.673654108	0.737227262	1.267203383	1.001962559	0.887028272	1.009363981	1.581733817	1.22646478	0.829367505	0.694247007	1.454150844	1.780383722	1.485589062	0.998037441	0.363468444	0.579044564	0.462748434	0.958904531	0.715159101	1.329514342	NA	0.400109369	1.235065206	1.018636011
propionylcarnitine (C3)	1.773534577	1.000913487	1.620818261	1.233627207	5.101650708	2.924125776	2.676188431	0.9860366	2.283915174	1.50108474	2.724556931	5.584855147	1.609113148	1.546270082	2.605157071	0.33183366	0.588685207	0.54099443	0.578592298	0.671899894	0.637113276	0.885474481	0.743744631	0.486594531	0.448278263	0.356779049	1	0.211673439	0.63028275	0.879542564	1.005809368
pro-hydroxy-pro	0.690285189	0.460750203	0.86710837	0.654179235	0.850209339	0.98285551	0.903643683	1.314068969	0.871910807	0.686948728	0.857150239	0.722904315	1	0.875130786	0.960796408	1.938791946	1.208762619	1.534709762	1.448319553	1.719985847	1.818418575	1.988028994	1.79136064	2.174835508	1.244207804	1.375668755	1.510851052	0.506039014	1.83128049	2.015219506	0.411069819
4-imidazoleacetate	1.803508774	1.047939287	0.829499842	1.071443925	0.79136357	0.581994919	0.897457898	0.58315679	1.221207695	0.645814561	0.858952697	0.45482858	1.326940779	0.817906752	0.710630057	0.719479748	1.227485129	0.756049351	0.98742566	1.096291569	1.455683266	2.041106152	1.544812227	1	0.444442452	0.932225896	1.381472115	1.050368071	1.754244929	1.892607246	1.550450183
1-methyl-4-imidazoleacetate	0.998014842	1	0.751059503	0.851694733	0.853543418	1.184303709	1.12828467	0.457896488	1.683623968	0.775724383	0.691242314	0.619400799	3.026708826	1.233920062	0.949524916	0.66148489	2.90417597	1.190372561	3.242665886	4.441002174	1.001108581	2.311260392	1.173383765	0.973987186	0.48802029	0.397028457	1.72053468	0.819921706	0.492368532	1.843117926	1.686258948
gamma-glutamyl-epsilon-lysine	NA	NA	1.129190198	NA	NA	0.6529341	0.48273448	NA	NA	0.970902527	0.69650871	NA	0.876385683	NA	0.608352684	0.994691952	NA	1.554030271	NA	1.634611832	2.150065279	1.266956363	1.747413818	1.740199116	0.853464286	1	NA	0.927830878	1.468071716	1.614581796	NA
N-acetylarginine	0.809531222	0.910962545	1.382654868	1.392003616	2.403323618	1.103133654	0.395427641	1	1.373243273	0.423399713	1.045660374	3.163827075	0.904524822	1.213753687	0.932219931	0.471637149	0.52860839	1.271463372	1.076708624	1.702772215	0.88175876	0.55962814	1.214130765	1.185047922	0.304712703	0.569162504	1.132021746	0.195069345	1.140440954	0.790622533	0.624898012
phenylacetylglycine	1.83838379	3.870567211	2.044421289	2.853633293	1.032869475	2.40175649	0.409103477	0.759803053	2.440938458	2.682370939	2.413429438	0.568115228	1.947120984	2.341877334	2.084486215	0.617098698	0.754594931	0.717131918	1	1.911917811	0.425805155	0.262104518	0.521025968	1.634083552	0.665787371	0.584290347	0.534677172	0.133124907	0.588660241	0.922588898	1.876183782
N-acetylhistidine	0.621990822	0.765559164	0.967660557	0.794725048	1.598420601	NA	0.733541773	0.517967848	1	1.567516975	1.148674217	0.689340061	0.579962964	1.025247578	1.730334666	1.039739943	1.624486729	0.901552562	1.44239285	1.177209415	1.422009608	0.883088216	0.684341537	0.899304903	1.269980677	1.531634953	1.935643166	0.442225115	0.736943453	2.503555997	NA
gamma-glutamylglycine	0.877761717	1	0.998317363	1.167384277	1.234741214	1.458868575	0.611940238	0.966267235	1.309944787	1.105778277	0.99628242	0.859885684	1.731390223	0.874089025	1.367789226	0.674700868	0.648837412	0.923910446	1.03014849	1.054674135	1.373431568	0.893431187	1.20101729	1.190089899	0.636020398	0.551221805	1.221222761	0.262713747	0.663264062	1.118298528	1.238631319
gamma-glutamyltryptophan	1.10209566	1.983995171	1	0.905089789	0.621712436	1.054142686	0.57579707	0.540173543	1.749408902	1.933477888	0.708014717	0.728867513	1.33445594	0.756663553	1.188171113	0.738686474	0.681445086	1.004890258	1.138818726	1.666266834	0.756482859	1.009207678	1.104048687	1.210973092	0.54679	0.560707242	0.966321811	0.347900303	0.811321408	1.248134436	1.718202753
stachydrine	1.104574429	0.560557589	0.774128151	1.055426455	1.678608699	1.469233568	0.720620786	1.007887662	1.160930303	0.877460043	1.1477956	0.905657664	1.165240897	0.930669057	1.093016772	0.732761663	0.670597527	0.771211551	1	1.280689065	1.08367473	1.039357038	1.210263459	0.981057204	0.927549129	0.809087107	0.739033249	0.262706675	0.955444547	1.098709667	1.109804575
nicotinamide riboside	1.383008369	0.275504976	0.920048902	1.577600388	1.035624713	1.215820321	0.366126408	0.903229866	0.913131613	1.219896982	0.815332201	1.070040362	0.321543827	1.458797407	0.980632489	0.76766628	1.253292342	4.664109202	1.158814487	1.062592702	1.061810631	1	0.471827441	2.793173503	0.666720603	0.584149115	1.071779797	0.259521947	1.648404843	0.891130228	0.849945615
ophthalmate	1.121148583	1.030531768	6.823327742	0.558812277	1.866866778	8.93433095	2.003524028	1.271026456	0.356964186	1.06362379	0.953091433	0.91915335	NA	1.718129249	2.811637386	NA	0.434875372	5.759961449	0.969468232	0.53871281	0.788021247	NA	NA	0.578668962	NA	NA	NA	0.264383038	NA	NA	0.352726524
gamma-glutamylmethionine	1.340062785	NA	0.494962481	1.024806451	1.014020003	0.972342308	0.957921787	1	1.509180875	1.218102207	1.137817456	0.823139026	1.374974618	0.998173861	1.055287843	1.003431012	1.06555894	0.067252039	1.238796578	1.442636511	0.682502071	0.596804257	1.048984584	0.148155306	0.712876565	0.676753376	1.227453699	NA	0.599223704	0.702763248	0.974634317
gamma-glutamylthreonine	1.368830765	1.047862455	0.907284301	1.513354433	1.108649412	1.03676866	0.594263839	0.966180256	1.897572172	0.877991352	0.771231921	1	1.330215456	0.801626319	0.79645754	1.054067483	1.229092239	0.701477013	1.481535243	1.708844602	0.942218371	0.777982053	1.056211313	0.963659738	0.945325688	0.699699651	1.22592381	0.29565133	0.653208847	1.566770121	1.639774396
nicotinate ribonucleoside	0.708114336	0.216702807	0.2938713	NA	1.358493363	0.664292156	0.675697869	0.379062944	0.132946234	0.253522363	0.209618137	0.574766513	1.190057568	0.662010725	NA	0.843851544	0.971436056	1.331221271	1.957671904	2.685950633	2.063186273	1.49856313	2.532970991	1.53819957	3.109240226	1.315140423	1.59129573	NA	1.069452651	1.028563944	0.623429357
N-acetylproline	0.999616472	1.337674555	0.785725528	1.411514519	1.360554162	0.927750229	0.930248588	0.575011352	1.517089603	0.59812795	0.761123664	1.153080072	NA	1.335925161	0.358596722	0.787527385	1.045390158	1.456405367	0.666575006	1.057838531	0.990999759	1.000383528	0.986069979	1.050920557	1.335425852	0.749185456	1.197211101	0.156331013	0.696387059	1.515834092	1.875268424
isovalerylcarnitine (C5)	1.86223421	1.757665187	1.382299361	1.688711307	4.307370175	NA	4.014984808	0.716578995	NA	1.251162352	1.290754016	3.772791028	1.532680465	1.899456614	1.087957541	0.366913439	0.49937307	0.555318006	0.971399316	1.028600684	NA	0.504652099	0.48468974	0.549516711	0.881972272	0.398858686	0.72934002	0.305102656	0.592124328	0.609132479	1.188551681
N1-methylinosine	0.63191917	1.171302323	1.600504152	1.071056445	0.844961584	0.778406491	0.332096568	0.955591566	1.023120722	1.461207189	1.219621768	0.416220221	1.182678202	1.127510796	1.355606915	0.909556742	0.925360182	1.787418053	1.006307798	1.101169762	0.797073087	0.632798779	0.575193263	0.924079141	1.188097536	1.129151945	0.920395411	NA	0.993692202	0.827452057	1.17888821
beta-guanidinopropanoate	1.341995454	1.704461513	2.297044722	1.002561757	1.860126005	1.65530453	NA	0.978198572	1.193461368	2.302020231	1.968027679	1.817212923	1.260846963	1.247642891	0.76872196	0.748150553	0.485887802	1.288334383	0.526986762	0.746057172	0.824644515	0.816835298	0.672639024	0.974184483	1	0.325150654	0.810541757	NA	0.650822978	0.760437971	1.135044054
N2,N2-dimethylguanosine	0.986924207	1.845496143	1.346430845	1.283582838	0.823800049	0.777150189	0.478877757	0.618787244	1.097875497	1.333650748	1.216745436	1.265670654	1.513434137	0.763157235	0.996987907	2.667912935	0.54635667	1.301775682	0.923083862	0.95907863	1.165043678	0.78249277	0.919565577	1.269098728	0.748051662	0.897182866	1.797493096	NA	0.865819004	1.003012093	4.616742428
N4-acetylcytidine	1.258174453	1.412079178	1.450081407	1.398645565	0.472203662	0.630555846	1.048514955	0.486834204	1.149193034	0.839841806	1.406239699	0.207192193	0.787144195	1.136376247	0.575551019	1.067035232	0.759343984	1.103206492	1.456456807	1.006794555	0.529001014	0.454960071	0.438018869	1.091780002	1.087766329	0.993205445	0.3572112	NA	0.85947696	0.392677269	2.029762579
taurocyamine	1.70023349	1.3212433	1.688400759	1.090047178	1.000570541	0.766195691	NA	0.863312302	NA	1	2.504705764	0.78105133	0.911436708	1.132123371	0.923058483	NA	NA	NA	NA	NA	NA	NA	0.588026312	NA	0.564042019	NA	NA	NA	1.322631296	0.892150987	NA
cysteine-glutathione disulfide	1.193768095	1.111230164	1.614922649	0.596091755	1.209124064	2.482777539	1	1.364304655	1.111041264	0.701840218	1.295642662	1.27925178	1.213190793	1.189591499	1.847366904	0.546385293	0.721218818	2.489574178	1.095627266	0.86202593	0.60692525	0.827363071	0.558259517	1.028828878	0.50766763	0.601219546	0.854694011	0.32098218	0.816339003	0.882714237	0.565707537
7-methylguanine	1.1013109	1.365207275	1.281955724	1.263474513	0.742715291	0.845693574	0.632790279	0.653685066	1.42127717	1.384443079	1.1568278	0.543239726	1.194018421	1	0.918448032	0.936803245	0.980227068	1.162323678	1.01110982	1.198731706	1.073529117	0.723153291	0.778755123	1.176316068	0.927065877	0.937213907	0.775678888	0.230845512	0.811717787	1.071657336	1.649917238
3-methylcytidine	NA	1.472524615	NA	NA	0.669893503	1.391747338	NA	0.617554933	0.809238443	1.448719313	NA	NA	1.247225276	1.134486957	0.907781048	1.269813127	0.800787206	1.269163032	NA	NA	1.193882014	0.656950699	0.664361784	1.278949919	NA	NA	NA	0.435173694	1	0.326312306	NA
N1-methyl-4-pyridone-3-carboxamide	0.814273945	0.810961034	1.12019839	0.71600603	0.915791025	1.087970877	0.214355712	1.530800897	0.93540358	0.602331598	1.082535731	0.005320202	1.251346912	1.005989213	0.824165614	0.930438764	1.043964695	1	0.771716542	1.138529463	0.706675419	1.301478866	1.604680491	1.015973389	1.216005639	1.029595106	0.008270483	0.556422615	1.291933383	1.033234232	0.627731983
gamma-glutamylisoleucine*	0.98951227	1.188487679	0.919090469	1.376332604	0.940515222	0.951635526	0.851223144	0.743107881	1	1.177016088	1.258352001	0.931640108	1.281157723	0.775621118	0.813548773	0.857210315	1.010625191	0.957141584	1.195818908	1.464250076	1.297053508	1.267269117	1.363093117	1.140609408	0.645328887	0.682266317	1.433274361	0.2970866	0.896595306	1.134164036	1.300008909
N-glycolylneuraminate	0.74078684	0.793232896	1.333695122	0.94757386	0.850737352	1.138667888	0.661296265	NA	NA	0.64652932	1.461917612	0.788781901	1.81503978	0.723082438	1.203809732	0.824150876	0.901062463	1.377388551	NA	0.886952712	1.008394157	1.140589682	NA	1	0.878608342	1.099893455	0.750017426	1.235524311	1.365469445	1.190317345	1.553018611
4-hydroxybutyrate (GHB)	0.930135615	1.13063856	0.875276812	1.427681195	1.905121823	2.791282509	0.69818709	0.482671508	2.987002989	0.884303512	0.894708177	2.824832245	1	0.436819517	1.290284959	NA	NA	0.263072709	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.108784209
2-methylbutyrylcarnitine (C5)	NA	NA	1.319141467	NA	NA	1.507585834	NA	0.294709439	NA	0.717454104	1.20165359	3.677746532	1.054950622	NA	1.340698543	0.616373747	0.702277641	0.641203165	NA	1	2.885646497	0.964038335	1.211549986	0.693336366	NA	0.78173114	1.130536759	0.360596277	0.99588174	1.526104422	NA
malonylcarnitine	0.916740705	0.917257957	1.582991541	0.437296903	0.685577801	0.631430658	0.345006998	0.90530031	0.974581635	0.882778555	0.721992333	0.852199842	1.375902148	NA	0.842390312	0.673139415	1.266360372	1.579048257	1.122101868	1.359514392	1.085480436	1.025418365	1.120781355	3.193677357	2.395460354	0.747581087	1.901995984	2.260956612	2.516503377	1.981549321	0.634911459
glutamine_degradant*	1.413563715	1	1.040270164	1.279516019	1.384584178	0.865375032	0.544960943	1.1939702	1.391221879	1.252895101	1.002005153	0.96775639	1.597034835	1.922455936	1.371640342	0.452832614	0.722980268	0.715055878	0.852349479	0.700003274	0.775688835	1.496264894	0.935851117	0.790594927	1.348809653	0.9694192	0.92060952	0.410747672	2.477146584	2.398956033	0.891557937
homostachydrine*	1	0.405890654	0.420663454	0.797040425	1.24663138	0.76749169	0.482220776	0.660711477	0.631760323	0.454860889	0.766181402	0.716097792	0.735729601	0.808626985	0.745344744	0.713706331	1.106017351	1.023398246	1.745123608	2.572694201	1.327172491	1.266690927	1.681302491	1.265240434	1.37315397	1.064222068	1.08184342	0.015429084	1.046062126	1.603645553	1.65205212
beta-hydroxyisovaleroylcarnitine	1.546137241	1.163933252	1.581657614	1.945980539	2.200737282	2.257066587	0.893803129	0.931814547	1.325838168	1.41321885	2.143432177	1.650022419	1.258284605	1.301027573	2.085621837	0.463054522	0.759550235	0.570510089	0.864862828	1.031671251	0.706638778	1	0.721732498	0.891207156	0.626736774	0.632759378	0.945933853	0.353102827	0.930924261	1.069167264	0.928746158
tiglylcarnitine (C5:1-DC)	NA	NA	1	0.560688294	1.3317452	1.654472986	1.232304387	NA	0.561207393	0.87550882	0.687461453	1.753844414	NA	1.24899521	1.722934912	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.718679331	NA	NA	NA	0.959703034
N-acetyl-aspartyl-glutamate (NAAG)	0.43234007	1.675461489	1.11816916	1.225664386	0.872919319	1.190145608	1.876328771	0.74488781	1.285323838	1.613474698	0.95515993	0.817640038	1.159575907	0.781910407	1.339521006	1.128007638	0.779913272	0.956596117	0.702438733	1.107248568	1.327287556	1.255533896	0.533923456	0.996089274	1	1.368391948	0.631433004	0.308267027	0.80293205	1.053898791	0.705454328
glycerophosphoethanolamine	0.785241829	1.07779235	1.784294278	0.571861939	0.932041379	1.665129872	0.948232582	1.653606085	1.20467866	0.638255702	0.822279701	1.295285356	1.334442386	1.922575645	1.331979947	0.719091405	0.949424286	1.44009828	0.793008544	0.901081794	0.933547576	1.240109578	1.191296163	1.645594403	0.969481465	0.736404243	1	0.706963075	1.278097717	1.17419706	0.76257936
ectoine	1.110831746	NA	0.478718233	1.095981129	1.14033375	0.9793478	1.204597436	NA	1.254620148	0.846034921	0.490377183	0.809539938	NA	0.672668808	1	0.60370329	NA	0.553784178	1.002884853	0.413127675	1.697309596	1.102308679	1.204673143	0.668504897	0.784879227	NA	0.868599731	NA	1.025254417	1.85091606	2.457105743
deoxycarnitine	1.323350544	1.264118418	1.209207793	0.972544998	1.878858201	1.699171519	1.062887968	0.843094776	1.370230095	1.25100816	1.634980684	1.934410873	1.31801919	1.313785201	1.511104468	0.504961701	0.678052033	0.753792988	0.511957578	0.670006603	0.709405431	0.926728539	0.979509971	0.680002114	0.599459323	0.82542442	0.928960646	0.313773788	1.166017735	1	1.045427431
1-ribosyl-imidazoleacetate*	2.357382082	1.60948851	2.455946191	1.651398178	1.177682352	1.140705474	1	0.621771179	2.594886911	1.094883298	1.6489567	0.758908906	1.177326752	0.721349397	1.192229753	0.647520748	0.961971978	1.10685779	1.207629723	1.194098839	0.708228312	0.846382255	0.712351742	0.607691087	0.530382462	0.67861697	0.653207796	0.264910454	0.69396244	0.779140194	1.377127393
N6-carboxymethyllysine	1.388075436	1.630598742	0.918478269	2.12189965	1.603643165	1.048110774	0.874652354	0.616333622	1.669555767	2.321435383	1.756481625	0.995886654	1.004113346	0.743754205	0.991980306	1.015468666	0.87609099	1.960578707	0.97586551	1.905484708	0.603140456	0.938987336	0.881962341	1.202056673	1.316442296	0.671642012	0.771069071	0.299872105	0.672353198	1.198441601	NA
dimethylarginine (SDMA + ADMA)	1.042428874	1.029924942	0.90215098	1.233491865	0.892287047	0.717512653	0.639637866	0.939103474	1.14114306	1.209217769	1.224099941	0.728710865	1.101984049	0.78097179	0.78359533	0.929423273	1	0.912788762	0.932980011	1.18930666	1.098525273	0.993468992	1.073788099	1.196704419	0.961413245	1.030909009	1.054338452	0.240392775	0.978097682	1.050004208	1.398684844
N-methylalanine	1.422329085	0.954445998	1.33402908	1.301535873	1.234928322	1.391629056	1.331821334	1.466086877	1.531747818	1.505598187	1.297978317	1.382692723	1.291231541	1.217871908	0.966568519	0.7261826	1.350395052	0.870886623	0.844655139	0.987790321	0.6374559	0.73582908	0.625643358	1.399856758	0.515872204	0.59384135	1	0.502903872	0.669298076	0.706529639	0.911384711
gamma-glutamylalanine	NA	NA	0.491377367	0.746420836	NA	0.971851788	1.028148212	0.298777882	1.178699401	0.643414501	0.371064453	NA	0.872150961	0.395326484	0.937864386	1.226047691	1.333641703	0.632807301	1.346138795	1.617199461	1.312439926	1.190386797	1.913449071	1.161055599	0.764089885	0.77750307	1.903180898	NA	1.070346186	1.277354295	0.314032269
cyclo(leu-pro)	0.598030113	NA	NA	NA	NA	0.913992384	1.891151657	NA	1.222574308	0.668745543	NA	0.996279552	0.502159609	NA	0.521939208	0.872132295	1.299876209	0.56235283	NA	0.847972928	1.212206838	1.8526689	1.9417511	NA	1.865471817	1	2.195232713	NA	1.687206502	0.822622748	1.980980638
N-methylproline	1.33154226	0.976221249	1.007552014	1.630036973	2.371786884	1.533952734	0.847327409	1.007544082	1.412944825	1.595882977	0.880760825	1.173640009	1.059742725	0.612761686	1.105336775	0.617346908	1	0.893004344	0.971810124	1.536223136	1.030328219	0.728164773	1.076568293	0.876015386	0.885863977	0.628549809	0.656929249	0.267509366	0.732974061	0.729020586	1.294176784
cysteine sulfinic acid	0.871176166	NA	0.724989599	NA	0.827043411	0.441157742	NA	1.527801598	1.000110374	0.872483677	NA	0.731382821	0.598721356	NA	1.340929352	0.783598373	8.118618453	2.55965733	1	3.647786995	0.532505243	0.672909892	1.580280351	1.96795748	7.785695486	0.786009628	1.235377523	NA	NA	1.001698067	NA
betonicine	1.349952635	0.772136259	0.683027844	1.067732663	1.455651349	1.018475115	0.996570787	0.75072244	1.101097065	0.877674008	1.002916952	1.338057519	1.12257614	0.851529116	1.113962323	0.527630015	1	0.687773056	0.847199367	0.672927273	1.274451223	1.244826	1.008625781	0.877489116	1.418026805	0.828964613	0.904423608	0.379883474	1.209232011	1.424095631	0.928560786
ergothioneine	1.3686181	1.374538379	1.429797464	0.852330675	2.072398116	1.778371516	0.747458006	1.298368841	1.226547941	0.994520905	1.49748434	2.317505058	1.156735859	1.361510818	1.449155598	0.614980351	1.062482366	3.16459064	0.783949097	0.934642345	0.743157448	0.679706959	0.665974938	1.207025986	0.925756304	0.726576375	1	0.279805962	0.98506146	0.725681599	0.703366039
S-methylmethionine	0.668917995	NA	NA	0.456356129	1.077766536	0.373771568	1.715627136	NA	0.935271116	0.562363621	0.602635968	1.504607476	NA	0.432566788	0.422334637	0.473484455	1.064728884	1.734308605	0.80995871	1.203478166	1.601914085	1.270454732	2.121637363	1.376046594	0.911164584	0.725952257	1.507921577	NA	1.284268956	1.538634437	0.906789533
N-acetyl-3-methylhistidine*	1.389131671	2.095233052	0.981248816	0.830762756	1.395717439	1.813747896	0.85505457	1.069868229	0.745328926	3.352632635	1.748104815	1.482118371	1.860439126	1.726708732	3.077630127	0.640408134	0.739844037	0.585757126	0.742725834	0.459133677	0.55893747	0.577671932	0.426514197	0.747594787	1.326958451	1.018751184	0.664184346	NA	0.444593706	1.140422069	3.155182216
5-methyl-2'-deoxycytidine	1	1.058257285	0.842911125	1.007598345	0.642119707	0.615308346	1.518609431	0.688409249	1.285917496	1.279651285	0.815305262	0.439432287	0.819397053	0.878990078	0.836434747	1.460807912	1.136264315	1.252822162	1.098700045	1.010181196	1.016117508	0.726685613	0.846860461	1.010485851	1.305110677	1.040043797	0.500544259	0.276722214	0.771811894	0.692083232	1.359080971
S-carboxymethyl-cysteine	0.545561114	0.78613594	0.318582404	0.600866635	1	1.044305122	1.791243642	NA	1.210745013	1.348328484	0.752580017	0.810376588	0.541437274	NA	0.731374683	1.250654163	0.582455883	1.5956752	0.728642901	1.265851667	1.303604697	1.20687237	1.615247744	0.999623202	0.982081179	0.821125788	1.031357937	0.510445668	1.060256222	1.034393251	1.236042787
2-hydroxyquinoline	0.734206727	0.959930371	0.550046812	0.690478539	0.656525299	0.525998176	1.415048666	0.721104173	1.163729907	0.945021555	0.780802149	0.869194304	0.907745876	0.764186898	0.827433978	1.201543707	0.79916353	1.632987067	1.001840084	1.660071818	1.322555429	1.121098864	1.393980477	1	1.385725466	1.231890298	1.270239869	0.413515106	1.678651407	1.817075107	1.415058531
5-(galactosylhydroxy)-lysine	0.759956368	1.065542143	1.267855841	1.262859793	0.979645406	1.17480481	0.911446287	0.901977712	0.989087733	1.416080683	1.338735268	0.709676526	1.374627775	0.865590849	1.191868079	0.962768796	0.705800432	0.941442992	1.114293714	1.177219712	1.317133849	1.094997827	1	1.309043343	0.995158529	0.955946989	0.902505607	0.358874037	1.186198308	1.435646351	0.846993476
cysteinylglycine disulfide*	1.373671015	1.15231138	1.538690663	1.600546212	0.727541654	1.067584093	0.730313581	0.666426438	2.034783873	1.916213455	2.088727601	0.533192392	1.518730745	0.654639264	0.75894923	1.73412056	0.991348633	0.970839359	1.607005659	1.169267526	1.021698365	1	0.828035995	0.860738761	1.663294561	1.525227916	0.462802578	0.278944514	0.572756995	0.926759667	0.988339359
formiminoglutamate	0.988549485	2.911613183	1.138417295	1.753222411	2.403926406	1	1.767030597	0.608912742	1.412818469	1.431337188	0.788104161	2.668811534	1.284571261	1.155490873	1.124429969	0.669957307	0.864387625	0.691329036	1.376038319	1.459738648	0.769470023	0.476150973	0.482889752	0.779059408	1.004274105	0.417694917	0.83498226	0.207858583	0.415778482	0.853853247	2.627359324
4-hydroxyglutamate	0.353385679	0.67338685	1.318066801	0.638312761	1.14161609	1.829943086	0.991882033	0.916654472	1	0.985121051	0.530879407	1.3540216	0.708083111	1.301764347	1.189179769	0.780559451	1.382965306	1.961387105	1.258218411	1.08292779	0.840641987	1.947628335	0.792759018	1.169008576	1.282295594	0.608278145	1.567116246	0.38181586	0.788001586	1.065217796	0.757174064
gamma-carboxyglutamate	0.871784802	1.288109086	1.796638026	1.356887199	1.266742487	1.640806461	0.56935833	0.599084673	1.240885329	1.804481843	1.062792496	1.116937963	1.0892565	0.849587554	1.461252999	0.822136886	0.786504547	0.967873707	0.991058157	0.825566	0.829042995	1	0.988802925	1.378573899	0.786742336	0.637452664	1.113686922	0.270507841	0.976883336	1.080159717	1.177099176
nicotinamide N-oxide	NA	NA	NA	NA	0.721654535	NA	NA	NA	0.36702714	0.72894344	0.876601689	NA	NA	NA	0.59021923	1.566525324	0.456268226	1.171156857	1.149538402	1.04504093	1.08036994	NA	NA	1.423944814	1.755116632	1	0.631244973	NA	1.009917147	0.686156708	NA
argininate*	1.197460976	1.215769731	0.685505043	1.050833101	0.698115987	0.833485029	0.821626428	NA	1.438878747	1.434806627	1	0.876163369	0.69127651	0.60698258	1.085272501	0.621103471	1.297159512	1.093653491	1.205031751	1.831954039	0.937013674	0.782146859	0.992865899	0.428177595	1.525035118	0.994370584	0.717008728	NA	1.058993124	1.259295113	1.897223698
2-oxoarginine*	1.272311928	1	0.494112273	1.029562273	1.186145558	0.546574817	1.222130676	0.629833603	1.340250403	0.82535112	0.804114917	1.754786225	0.494780096	0.751298651	0.978462584	0.435548622	0.857883034	1.233858395	1.680213913	1.456887457	0.700176527	1.204929575	1.185200867	0.683362086	1.424260549	0.872072486	1.184259041	0.386253345	0.883130472	1.475098646	1.95051187
pimelate/3-methyladipate	1.137217187	2.274537381	2.052499274	1.479207791	1.732402764	3.606809603	0.884355999	1	2.483149818	1.981017855	1.576815536	1.25301669	1.713257193	3.324798219	1.742821401	0.557796744	0.685759083	0.918314873	0.833068055	0.834703303	0.671653957	0.650781026	1.017684644	0.709814358	0.714345708	0.876921614	0.74957336	0.266788031	0.60399769	0.862244004	2.185265339
1-methyl-5-imidazoleacetate	1.992467332	2.243274721	0.87316601	1.465022771	1.331630759	1.680575097	0.557687478	1.059810139	2.520966555	4.911438364	2.365459973	0.879400632	1.921757163	2.989991265	3.07835286	0.300164256	0.981340588	0.909874707	1.908104342	1.988793239	0.449888533	0.488494289	0.254620399	1	0.562386226	0.900706146	0.418458704	0.280051211	0.876620057	0.953139204	1.35786507
S-methylcysteine sulfoxide	0.944805797	1.383066849	1.066119943	1.541385281	0.795810489	1.527983563	0.284339991	1.218158912	0.902168336	0.97248696	1.201080347	0.945578721	1.71590455	1.254276737	1.076076253	0.404344095	0.409785131	0.559413626	0.693247395	NA	1.02751304	0.846378065	1.640476768	1.209774651	0.461496809	0.475383242	1.484756584	0.389841944	1.438429174	1.619162404	0.857286338
2-oxindole-3-acetate	0.329414274	0.801134394	0.416679997	0.980837932	0.844537311	1.019162068	0.647397958	NA	1.755878589	0.911314618	0.488089525	0.782758805	0.490928844	0.33843211	0.59593031	1.23901597	4.929783519	1.979798182	1.697939161	3.143232291	1.761104002	1.420152497	1.37677624	0.829847503	1.240282332	0.695666373	1.645251806	0.620477752	1.233350663	2.234477059	1.255198752
N-methyl-GABA	1.701093294	2.007897048	2.09018636	1.206334084	2.187360643	1.333366937	0.771002068	1.247595846	2.21242537	1.613860599	2.819467384	1.556487996	1.529320557	1.45373105	1.456346648	0.570187602	0.841470327	0.770664306	0.701326895	0.873409375	0.786490685	0.842608179	0.824699494	0.702006987	0.933928127	0.930429902	0.889462654	0.269590565	1	0.842465643	1.637201797
carboxyethyl-GABA	0.99139589	1.012947899	1.24083857	1.332889333	1.00860411	1.985758355	0.849035081	0.945815669	1.074672129	1.461297155	1.215467922	1.327557845	0.944528878	1.319391939	1.301237754	0.838104314	0.862741143	1.029077997	0.892688593	0.811916379	1.037556906	0.871995604	0.880411912	0.852015567	0.77337873	0.489164873	1.383442826	NA	0.798589399	0.793598737	1.679449949
2-oxo-1-pyrrolidinepropionate	0.835942557	1.856700728	1	1.741685417	0.715631723	1.175407392	0.411032948	0.641170292	1.165111805	0.904835734	1.002632445	0.091432993	1.143823982	2.290355509	1.723441111	0.861725496	0.605541376	1.176333293	1.455573046	1.221122406	1.450073963	0.768411057	0.984198414	1.156939763	0.648057732	0.893352385	0.242222479	0.400525896	0.959926363	1.366374272	5.901874234
trimethylamine N-oxide	1.467756601	0.862826481	0.89046584	0.838364715	1.0353088	1.096297101	1.397261488	0.796233902	1.188091667	1.100681663	1.035441421	0.928890872	0.837071841	0.808053225	0.784324081	0.781932156	1	1.271431598	1.015718374	1.313677217	0.925235764	0.818587987	1.039937384	1.089095436	1.404243042	0.962799988	0.990831747	0.266798343	0.77133817	1.556996138	1.769799531
N6-methyllysine	1.071340639	1.373168653	0.79620734	1.153321971	0.979877769	0.693670465	1.171616951	0.793727814	1.360805613	1.241523537	1.076513811	0.753282098	0.918831477	0.748311618	0.83226166	1	0.915429395	0.865369689	0.960038913	1.040006954	1.149487258	1.112134895	1.002495345	1.040686477	1.052046809	0.902679213	0.929533629	0.319261216	0.94091818	1.157723281	1.354618984
imidazole propionate	1.685317041	0.68590981	0.394262394	0.60507404	1.933452692	1	0.698735275	0.71117852	2.441324227	1.107862122	0.990667311	1.169641903	1.939949215	1.65484436	1.03429059	0.339612828	1.466317321	0.539903176	1.305549565	2.905711824	0.863379051	1.768082943	0.736261236	0.684354123	0.775164255	0.589080931	0.883150374	0.592629772	1.760301848	1.336722642	1.201686436
prolylglycine	0.515101147	0.677061962	1.132582923	0.704978696	1.338861364	0.85066846	1.128162099	0.965345755	0.843911384	0.844035	1.093620798	1.491793773	1.029174237	0.880660874	0.911716029	1	1.435261296	0.980257032	1.189334173	1.094993913	1.081885293	1.280126035	1.269174913	0.959759918	1.246054297	0.798581708	1.221863825	0.257070339	0.893765046	1.104883183	0.270250994
(R)-3-hydroxybutyrylcarnitine	1.142814091	1.578525875	2.514558873	2.549572636	NA	4.809125035	0.579739115	1	0.966737669	1.915838341	1.707127835	NA	2.375157593	4.106344583	2.523539397	NA	0.306339761	0.292014176	NA	NA	0.358616127	0.195710195	0.35031774	1.316878139	0.219865076	0.503550374	0.661411896	0.463332657	0.490137378	NA	2.437280982
N-acetylcarnosine	NA	1.088302801	0.620845138	0.824684551	0.958350142	0.925153508	0.583199439	0.928064226	0.807976352	0.921455943	0.594937594	1.250938799	1.08572557	0.57682014	1.46901983	0.842264121	NA	1.295526269	1.041649858	1.165227828	0.799290301	1.307839191	1.154482452	0.771265033	1.243220939	1.17192371	1.604847714	NA	1.108075399	1.823984534	0.369651997
histidine betaine (hercynine)*	0.909904463	1.567258118	0.629883184	1.116215991	1.190194817	NA	0.61253089	NA	0.617666525	1.107897838	0.791402874	1.743830587	0.823102784	NA	0.963051567	0.228140686	1.383190187	2.973342942	NA	1.375005026	NA	0.703161486	NA	2.090491419	1.554495576	0.521830705	1.079926329	NA	0.832095172	1	NA
dimethyl sulfone	0.48646101	0.765115006	0.48317519	0.680912285	1.473297003	1.008808352	0.43928983	0.62681992	0.86138646	1.020982137	0.998772352	0.819317605	1	0.653528099	1.110701267	1.127092207	1.117046785	0.876012244	1.126633841	0.936761986	1.727688224	1.071591769	1.347071122	0.742261718	1.080717161	1.529867276	1.019260792	0.263273534	0.939595093	1.087920055	2.042431591
2-piperidinone	1.242884747	0.685185323	0.393389836	1.26760721	1.857666597	0.559255722	3.252352353	0.394173207	1.800392432	NA	0.986695365	1.06128279	0.690037751	0.520496732	1.013304635	1.923372825	0.94232445	1.566428422	0.536301441	3.61104927	1.613634397	2.766450804	0.918677818	0.649440449	0.670130413	0.328486377	0.649966427	1.377555284	0.759304217	2.487556328	1.691217285
N-acetyl-1-methylhistidine*	0.988918433	0.981005837	1.009238136	0.976218946	1.833592935	2.657399686	1.045792099	0.993203166	0.90261804	2.649797826	1.431575387	2.09559884	1.169670437	1.76713762	2.935515295	0.711192226	0.679052796	0.870886368	0.550419033	0.631794868	1	1.404326426	0.857368744	0.83092481	1.544208268	0.974483026	1.273577831	0.261506369	0.861372898	2.91068797	2.380711884
indolin-2-one	0.745067031	0.528878498	0.623901726	1.045614781	0.304141994	0.598072361	0.418212701	0.576820382	1.251159478	0.332734551	0.308588243	0.501147256	1.115406909	0.402435116	0.53074856	2.03509277	1.097276615	1.203340971	1.399896177	2.12094726	1.369283797	0.853183025	1.851184153	2.52654674	1	1.467180404	2.046130018	0.427056312	1.545566284	2.572487424	0.573998217
2-aminoheptanoate	0.700669047	0.669148111	0.500637295	1.296979539	0.987167915	0.980743254	1.113759678	NA	1.816687607	0.549135229	0.878155518	1.049376993	0.777062818	1.628120818	0.79703533	0.659706164	1.627044901	1.107652531	1.395180144	1.45471485	1.417231916	1.036257331	0.724134208	1.806960805	0.845366343	0.788767276	0.899980496	0.147885133	1.07740165	1.012832085	1.178563296
methionine sulfone	1.26927663	1.351199218	0.74858877	1	0.961161731	0.583778054	1.117468714	0.624297293	1.4403081	1.209866831	1.356509689	1.006252745	0.855731731	0.725005744	0.546760351	0.722383953	1.177519783	1.359385951	1.133452475	1.137163406	0.848189176	1.042072247	0.888440856	0.994914919	0.984346326	1.072534746	0.937775012	0.423088332	1.123049653	0.845006093	1.218896958
1-methylhypoxanthine	1.221976168	2.117887746	1.394513448	1.71740542	0.764346284	0.690439548	0.383094506	0.478760142	1.61758836	1.886519178	1.376777302	0.500519962	1.322065271	0.948141211	1.024390647	0.830442792	0.983447152	1.055876029	0.966488536	0.981084232	1.016552848	0.625195014	0.747156983	1.10032852	1.133027989	0.934939739	0.839774075	NA	0.71877437	1.165879103	3.269892621
fructosyllysine	0.657433434	1.190634752	0.523254199	1.717971567	1.271484066	1.229186879	0.738184635	0.564128213	1.323783419	1.618415609	0.63534105	1.238508242	0.887374739	1	0.675287842	0.924466162	0.980250354	1.082994309	1.10094721	1.330615026	0.873947861	0.935627793	1.144323566	0.877766391	1.155402627	0.799294388	1.206720316	0.212981138	1.030929549	1.012338458	0.903692318
N-acetylglucosamine/N-acetylgalactosamine	0.671556659	1.469334115	1.144806726	0.865417297	0.674874581	0.991871246	0.514645239	0.628343278	1.065127126	1.06459898	0.978969385	0.656728981	0.917824383	0.585768744	0.899152492	0.992798285	1.10418893	1.13517393	1.093814627	1.321156282	1.317176631	0.951693161	1.098597011	1.762345267	1.196118557	1.025851342	1.098674934	0.328996843	1	1.34571818	0.838976583
maleoylcarnitine	0.991775111	1.125078964	0.926197094	0.974080859	0.940151611	0.824327227	0.752507896	1	0.904131396	1.315116867	1.002773215	1.141705622	1.069778901	0.956058117	0.953108023	1.079260897	1.006961466	1.032962729	1.080770689	0.776658244	1.180012634	1.1539482	1.291282375	1.025950726	0.93065698	0.971370815	1.128742893	0.352476311	0.969279848	1.30315856	0.882400505
thioproline	1.163121158	1.172207176	0.556027847	1.055260655	0.978608112	0.661231891	0.724800684	1.020479952	0.964772206	1	1.187335081	0.548010645	0.847956479	0.9771288	0.981392467	1.52415396	0.450673082	2.482523419	2.273667468	0.631764832	2.710553193	1.946838209	0.675331922	0.591325567	0.432047434	1.979859532	1.227359138	0.5931248	1.799328639	1.297754944	1.8522379
2-methylserine	2.077276503	0.97978208	1.547606024	1.191791991	1.268195139	1.900666075	1.034980863	1.155311952	1.786414465	0.628983315	1.562801295	1.174114789	0.992903496	1.007528569	1	0.523765249	0.911638768	0.629941818	1.026569186	1.092541896	0.692950973	0.807270068	1.538779681	1.351488117	0.435736171	0.732246415	0.992047012	0.586356575	0.140707178	0.568190895	0.947523038
(S)-3-hydroxybutyrylcarnitine	1.274620206	1.833491614	2.776882439	3.864839626	1.858098879	6.754408001	0.682346131	0.820816136	1.951475284	2.40864603	2.241329515	2.207007799	1.848134067	3.812713718	4.611460009	0.285960422	0.54056755	0.690987301	0.346200367	0.472749149	0.698038623	0.618646548	0.511253065	1.135676943	0.494201014	0.589602496	0.661679155	0.882919533	0.882024781	1	2.777944099
gamma-glutamyl-alpha-lysine	0.967523712	1.429277026	0.97473723	1.469709866	0.929746169	0.891217498	0.841429598	1.048306188	1.619399746	1.504528549	1.106486169	1	1.308410092	0.928738372	0.847418073	0.797319763	1.220012807	0.964756369	1.284113413	1.267174459	0.907378558	0.881889205	1.014712547	1.484999452	1.04577933	0.780221454	1.331222984	0.255776831	0.842859437	1.056250913	0.97629281
cefazolin	1.860702277	0.590292947	3.391091116	0.50517589	0.788419244	1.211580756	0.389505022	1.372850414	1.573826847	1.403698093	0.677848188	NA	1.219035332	0.631858108	0.616411532	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N,N,N-trimethyl-5-aminovalerate	1.30071373	0.701174888	2.040711569	2.162618	1.207833043	3.125283318	1.003134026	1.374994345	1.006853704	0.847536222	1.460561872	1	1.728981049	1.362936368	3.50557518	0.594974687	0.557126082	0.458628979	0.592758773	0.561954256	0.53183808	1.701498041	1.232953255	0.854175541	0.421491917	0.406931746	0.983859587	0.230787056	0.674064721	1.180586434	0.809337757
(N(1) + N(8))-acetylspermidine	1.106556043	1.157072666	1.236170889	1.647515068	0.833097256	1.530160245	0.607852923	0.568609056	1.290827699	2.101423128	1.428976289	0.741817642	1.488671001	0.823835074	0.863049454	1.044996008	0.789879202	0.641845927	1.093539189	1.143572007	0.963853356	0.736986149	0.835819885	1.157518246	0.729590382	0.656550091	0.915346215	0.211464093	1	1.046902832	2.658844614
isocaproylcarnitine	NA	NA	3.922622488	NA	NA	3.997243094	NA	NA	NA	2.038980303	2.075326456	NA	1.935921108	NA	2.360673933	0.509291132	1	0.800510462	0.698525388	0.700873106	1.07394033	0.865024117	0.691502693	1.358714944	0.792260203	0.958007048	1.026116445	0.591906255	1.271440189	0.982670874	NA
hydroxyasparagine**	0.79868315	1.239032679	1.37545639	1.37077349	1	0.985610918	0.562620829	1.054617882	1.09723201	1.678860999	1.288728331	1.022084888	1.341383703	0.900523602	1.090804656	0.934391529	0.755130315	1.023332066	0.816196825	0.986642698	0.998462966	0.90796944	0.953865055	1.096189592	1.033575412	0.960326979	0.904605517	0.267329524	0.955662693	1.388023901	1.247361381
N,N,N-trimethyl-alanylproline betaine (TMAP)	1.742586395	4.611257868	0.753737821	2.88653582	0.8798724	0.914983152	4.177963088	0.7641461	3.180595974	2.694545449	3.439579023	1.838550522	2.719212981	2.328536788	1.304267844	NA	0.97661041	0.642613086	0.486757438	0.716836331	1.771241433	0.517082214	0.499833867	0.424592474	0.7733942	0.868495797	1.02338959	0.366414367	0.612731546	1.240609142	2.938197065
gamma-glutamylcitrulline*	1.856808862	NA	0.973068017	1.167231241	0.989059601	0.7321908	0.600394317	0.957608423	1.395216042	1.726835569	1.459292907	0.63411986	1.581915464	0.831090164	1.305812768	0.976618723	1.13687086	0.322179245	1.479260643	1.832542808	1.129602024	0.836281051	1.194658794	0.535901428	1.010940399	0.92631706	1.14546351	0.082583441	0.821820206	0.949644159	1.376448544
3-amino-2-piperidone	1.275260896	1.546362526	0.863620504	1.174590021	0.988624469	0.975072163	1.09860512	0.71718978	0.925228383	1.373727241	0.974176077	1.098129322	1.607098109	0.802999905	0.743378481	0.948003235	0.803015765	1.019955751	0.962705386	1.338668876	1.218284115	1.298126943	1.200168115	1	0.877375024	0.765915435	1.105987915	0.364151811	0.75425839	1.179050625	1.96294725
N,N-dimethylalanine	2.996328885	0.365235956	1.580631236	1.884031396	2.76855923	1.329435497	0.674047144	1.321516404	1.73147799	0.796916974	0.483881214	0.766748046	0.967703299	0.731635492	0.697677013	0.577027697	2.247336501	NA	2.657905217	1.598762791	1.230726996	1.660675316	1.032296701	1.546772363	0.755403681	2.766574881	0.625644944	0.163299791	0.253881543	0.340741674	0.816465167
N6,N6-dimethyllysine	NA	1.073911299	NA	NA	NA	NA	NA	NA	1.328434344	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.793938255	NA	0.856175644	NA	NA	NA	NA	NA	NA	NA	NA	0.927022551	1.072977449
indoleacetoylcarnitine*	1.64015142	1.190768394	NA	0.513012925	0.803722759	0.982720542	2.063939432	0.58462375	3.332760279	1.050466391	1.478558581	1	0.607010499	0.573898858	1.245421843	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.225557368
N-acetyl-isoputreanine	1.674118507	1.676185663	1.438553902	2.096969898	NA	NA	NA	NA	0.814538028	3.734119874	1.43352479	2.970680774	0.752983187	NA	NA	0.821464449	0.388384988	1.633289077	NA	0.652040539	0.649559124	0.460607015	0.409723502	1.140427806	NA	0.50559147	2.414292786	NA	0.859572194	0.481962099	3.447982452
N-acetylhomocitrulline	0.886683749	0.567084616	0.395190806	0.357645132	2.541722637	0.954412723	1.327040344	0.359552436	0.845120306	1.131852571	0.664372243	3.226110951	0.504067802	0.766526676	1	0.935257819	1.115466137	0.996901011	0.983261822	0.878523887	1.310723653	1.787400882	1.156853708	2.05474779	1.876022257	1.09090468	1.837151477	0.390512	1.221574662	1.717867702	1.437412253
3-hydroxyhexanoylcarnitine (1)	1.482458339	2.13209972	2.44597787	2.804095454	0.615416611	4.08195174	NA	1.273568857	2.286105853	2.042245034	1.703495534	0.802687642	1.930558592	4.430705239	3.406159179	0.41415278	0.471019864	1.000634582	0.610531929	0.654206106	1.012643648	0.739965338	0.999365418	0.909094787	0.652862285	0.899293428	0.759920011	0.625484602	0.728969471	0.805567258	2.35115318
picolinoylglycine	1.007182804	1.054166507	1.368883807	NA	1.319987893	0.608453127	NA	NA	NA	1.470879617	0.534847407	NA	0.56252162	0.549357151	0.992817196	NA	NA	0.217463582	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	2.135176039
leucylhydroxyproline*	0.58854077	0.494520113	0.611194942	0.741092977	0.770270509	0.897393303	0.870110789	1.044174421	0.746961133	0.615496786	0.846309459	0.781258962	1	0.790610509	0.666860801	4.136922174	2.047106293	3.543453035	2.287354344	2.947195418	3.310654895	3.445055527	3.719852899	3.741816569	1.565599809	1.153112549	2.730265567	0.755642034	2.829298424	2.942450154	0.320886665
isoleucylhydroxyproline*	0.612794613	0.489745944	1.05058376	1	0.815759325	1.179859198	0.745804364	0.752442171	0.973308846	0.779063361	0.812016267	1.093462766	1.107892781	0.808920373	0.827119682	1.542507324	0.963111636	1.638672439	1.43011063	1.176579649	1.477213695	2.018619091	1.567379422	1.53563339	0.998793126	NA	0.150491932	0.384170711	1.380383926	1.550045914	NA
6-acetylglucose	NA	NA	0.843358195	NA	0.916484208	1.686918134	0.833259163	0.840415117	0.995947333	0.695634631	0.574861598	0.746284066	0.671081285	1.035453418	1.240127929	0.845363761	1.030172491	1.004052667	0.90856875	1.334674333	0.940978218	1.410268734	1.734921172	1.298811495	1.113266995	0.736541052	1.660560965	NA	1.317229471	1.968872196	NA
1-methyl-5-imidazolelactate	1.343160227	2.754976945	0.975759577	1.485944924	1.151806264	1.331410605	1.923057919	1.185734013	1.084450085	0.969502474	1.697245678	1.103866349	2.091396353	1.799653077	1.210257904	NA	0.531754928	0.748948697	0.714911722	0.74642089	0.762102657	0.655055744	0.915794374	0.646993808	0.747570366	NA	0.708441368	NA	0.741927011	0.880717148	1.024240423
N,N-dimethylvaline	2.516736345	1.261233473	1.083676626	2.21582713	2.13194147	1.68751742	0.613745284	0.786446756	2.611053329	1.198144183	1.929511233	0.610801808	2.730187621	0.850616906	2.556022909	0.699561538	2.486227525	1	2.434174569	3.85980762	0.776671425	0.554320044	0.73706876	2.247562965	0.852068251	0.482864281	0.867890282	0.394350974	0.683437001	0.86856837	0.935962408
N,N-dimethyl-pro-pro	1.09941336	1.508460063	1.315232716	1.655043984	0.896740163	1.601720441	0.800382576	0.46841849	NA	1.882726188	0.873374714	1.405491416	1.563146331	NA	1	0.680583578	0.512289275	0.91447401	NA	NA	1.209329145	0.704203387	0.869452274	0.804529451	1.200131899	NA	0.793924592	0.197023181	1.035926924	NA	2.138904778
oxindolylalanine	0.930182569	0.915669872	0.668060463	1.110268714	1.116473791	0.832255776	0.544356882	0.926465733	1.533393095	1.043833084	1	1.269514102	0.871829433	0.850117589	1.137196876	2.177364605	0.573792488	0.74608623	2.50028437	0.977400315	1.80179995	1.745504414	1.007068811	0.825409232	1.230236665	1.629370152	0.743300135	0.117579812	1.496190417	1.675132951	0.403940001
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
S-1-pyrroline-5-carboxylate	35	400	42370	166164	Amino Acid	Glutamate Metabolism	64	NAMED	DWAKNKKXGALPNW-UHFFFAOYSA-N	OC(C1CCC=N1)=O	S-1-pyrroline-5-carboxylate	2906-39-0	10140206	HMDB0001301	C04322	11966181	Pos Early	M0000000035
spermidine	50	400	485	155305	Amino Acid	Polyamine Metabolism	553	NAMED	ATHGHQPFGPMSJY-UHFFFAOYSA-N	NCCCCNCCCN	spermidine	124-20-9	1071	HMDB0001257	C00315	1102	Pos Early	M0000000050
1-methylnicotinamide	55	400	27665	155829	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4336	NAMED	LDHMAVIPBRSVRG-UHFFFAOYSA-N	C[N+]1=CC(C([NH-])=O)=CC=C1	1-methylnicotinamide	1005-24-9	8305504	HMDB0000699	C02918	457	Pos Early	M0000000055
3-phosphoglycerate	132	400	1414	155361	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1254	NAMED	OSJPPGNTCRNQQC-UHFFFAOYSA-N	OC(C(O)=O)COP(O)(O)=O	3-phosphoglycerate	80731-10-8	10669764	HMDB0000807	C00597	724	Pos Early	M0000000132
hypoxanthine	171	400	3127	155485	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4140	NAMED	FDGQSTZJBFJUBT-UHFFFAOYSA-N	O=C1C(N=CN2)=C2N=CN1	hypoxanthine	68-94-0	768	HMDB0000157	C00262	790,135,398,638	Pos Early	M0000000171
N6,N6,N6-trimethyllysine	189	400	1498	155380	Amino Acid	Lysine Metabolism	118	NAMED	MXNRLFUSFKVQSK-UHFFFAOYSA-N	C[N+](C)(CCCCC(C([O-])=O)N)C	N6,N6,N6-trimethyllysine	23284-33-5	140379	HMDB0001325	C03793	440120	Pos Early	M0000000189
N-acetylputrescine	192	400	37496	156406	Amino Acid	Polyamine Metabolism	546	NAMED	KLZGKIDSEJWEDW-UHFFFAOYSA-N	CC(NCCCCN)=O	N-acetylputrescine	18233-70-0	109095	HMDB0002064	C02714	122356	Pos Early	M0000000192
adenosine 5'-monophosphate (AMP)	209	400	32342	155907	Nucleotide	Purine Metabolism, Adenine containing	4159	NAMED	UDMBCSSLTHHNCD-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O	AMP	149022-20-8	10239183	HMDB0000045	C00020	6083	Pos Early	M0000000209
5-methylthioadenosine (MTA)	212	400	1419	155365	Amino Acid	Polyamine Metabolism	564	NAMED	WUUGFSXJNOTRMR-IOSLPCCCSA-N	NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3	5-methylthioadenosine (MTA)	2457-80-9	388321	HMDB0001173	C00170	439176	Pos Early	M0000000212
arginine	231	400	1638	155435	Amino Acid	Urea cycle; Arginine and Proline Metabolism	490	NAMED	ODKSFYDXXFIFQN-UHFFFAOYSA-N	N=C(N)NCCCC(N)C(O)=O	arginine	1119-34-2	227	HMDB0000517	C00062	6322	Pos Early	M0000000231
argininosuccinate	232	400	15497	155552	Amino Acid	Urea cycle; Arginine and Proline Metabolism	491	NAMED	KDZOASGQNOPSCU-UHFFFAOYSA-N	NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N	argininosuccinate	156637-58-0	805	HMDB0000052	C03406	60150382	Pos Early	M0000000232
aspartate	234	400	443	155304	Amino Acid	Alanine and Aspartate Metabolism	36	NAMED	CKLJMWTZIZZHCS-UHFFFAOYSA-N	NC(C(O)=O)CC(O)=O	aspartate	56-84-8	5745	HMDB0000191	C00049	5960	Pos Early	M0000000234
beta-alanine	244	400	55	155295	Nucleotide	Pyrimidine Metabolism, Uracil containing	4259	NAMED	UCMIRNVEIXFBKS-UHFFFAOYSA-N	NCCC(O)=O	beta-alanine	107-95-9,56-41-7	234	HMDB0000056	C00099	239	Pos Early	M0000000244
carnosine	249	400	1768	155446	Amino Acid	Histidine Metabolism	86	NAMED	CQOVPNPJLQNMDC-ZETCQYMHSA-N	OC([C@H](CC1=CNC=N1)NC(CCN)=O)=O	carnosine	305-84-0	388363	HMDB0000033	C00386	439224	Pos Early	M0000000249
biotin	251	400	568	155324	Cofactors and Vitamins	Biotin Metabolism	4405	NAMED	YBJHBAHKTGYVGT-UHFFFAOYSA-N	OC(CCCCC(SC1)C(N2)C1NC2=O)=O	biotin	58-85-5	149962	HMDB0000030	C00120	171548	Pos Early	M0000000251
choline phosphate	267	400	34396	156099	Lipid	Phospholipid Metabolism	2251	NAMED	YHHSONZFOIEMCP-UHFFFAOYSA-N	C[N+](C)(CCOP(O)([O-])=O)C	phosphocholine	72556-74-2	119298	HMDB0001565	C00588	1014	Pos Early	M0000000267
creatinine	275	400	513	155307	Amino Acid	Creatine Metabolism	537	NAMED	DDRJAANPRJIHGJ-UHFFFAOYSA-N	CN(C(N1)=N)CC1=O	creatinine	60-27-5	568	HMDB0000562	C00791	588	Pos Early	M0000000275
cystine	279	400	56	155296	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	468	NAMED	LEVWYRKDKASIDU-UHFFFAOYSA-N	NC(C(O)=O)CSSCC(N)C(O)=O	cystine	56-89-3	575	HMDB0000192	C00491	67678	Pos Early	M0000000279
cystathionine	310	400	15705	155581	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	459	NAMED	ILRYLPWNYFXEMH-UHFFFAOYSA-N	OC(C(CCSCC(N)C(O)=O)N)=O	cystathionine	535-34-2	811	HMDB0000099	C02291	439258	Pos Early	M0000000310
gamma-glutamylglutamate	331	400	36738	156248	Peptide	Gamma-glutamyl Amino Acid	650	NAMED	OWQDWQKWSLFFFR-UHFFFAOYSA-N	O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O	gamma-glutamylglutamate	1116-22-9	83831	HMDB0011737	C05282	92865	Pos Early	M0000000331
glycine	340	400	58	160611	Amino Acid	Glycine, Serine and Threonine Metabolism	1	NAMED	DHMQDGOQFOQNFH-UHFFFAOYSA-N	NCC(O)=O	glycine	56-40-6	730	HMDB0000123	C00037	750	Pos Early	M0000000340
guanidinoacetate	344	400	43802	157048	Amino Acid	Creatine Metabolism	535	NAMED	BPMFZUMJYQTVII-UHFFFAOYSA-N	NC(NCC(O)=O)=N	guanidinoacetate	352-97-6	743	HMDB0000128	C00581	763	Pos Early	M0000000344
histamine	354	400	1574	155412	Amino Acid	Histidine Metabolism	90	NAMED	NTYJJOPFIAHURM-UHFFFAOYSA-N	NCCC1=CNC=N1	histamine	51-45-6	753	HMDB0000870	C00388	774	Pos Early	M0000000354
hypotaurine	358	400	590	155331	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	476	NAMED	VVIUBCNYACGLLV-UHFFFAOYSA-N	NCCS(O)=O	hypotaurine	300-84-5	96959	HMDB0000965	C00519	107812	Pos Early	M0000000358
isoleucine	376	400	1125	155350	Amino Acid	Leucine, Isoleucine and Valine Metabolism	390	NAMED	AGPKZVBTJJNPAG-UHFFFAOYSA-N	NC(C(O)=O)C(C)CC	isoleucine	73-32-5	769	HMDB0000172	C06418,C00407,C16424	6306	Pos Early	M0000000376
citrulline	391	400	2132	155460	Amino Acid	Urea cycle; Arginine and Proline Metabolism	499	NAMED	RHGKLRLOHDJJDR-UHFFFAOYSA-N	NC(C(O)=O)CCCNC(N)=O	citrulline	372-75-8	810	HMDB0000904	C00327	9750	Pos Early	M0000000391
leucine	397	400	60	155300	Amino Acid	Leucine, Isoleucine and Valine Metabolism	337	NAMED	ROHFNLRQFUQHCH-YFKPBYRVSA-N	O=C([C@H](CC(C)C)N)O	leucine	61-90-5	NA	HMDB0000687	C00123	6106	Pos Early	M0000000397
lysine	407	400	1301	155354	Amino Acid	Lysine Metabolism	107	NAMED	KDXKERNSBIXSRK-UHFFFAOYSA-N	NC(C(O)=O)CCCCN	lysine	56-87-1	5747	HMDB0003405	C00739,C00047	5962	Pos Early	M0000000407
methionine	415	400	1302	155355	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	440	NAMED	FFEARJCKVFRZRR-UHFFFAOYSA-N	CSCCC(N)C(O)=O	methionine	63-68-3	5907	HMDB0000696	C00073	6137	Pos Early	M0000000415
nicotinamide	432	400	594	155332	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4324	NAMED	DFPAKSUCGFBDDF-UHFFFAOYSA-N	NC(C1=CN=CC=C1)=O	nicotinamide	98-92-0	911	HMDB0001406	C00153	936	Pos Early	M0000000432
ornithine	444	400	1493	155375	Amino Acid	Urea cycle; Arginine and Proline Metabolism	494	NAMED	AHLPHDHHMVZTML-BYPYZUCNSA-N	O=C(O)[C@@H](N)CCCN	ornithine	3184-13-2	6026	HMDB0000214	C00077	6262	Pos Early	M0000000444
glutathione, oxidized (GSSG)	448	400	38783	156575	Amino Acid	Glutathione Metabolism	575	NAMED	YPZRWBKMTBYPTK-BJDJZHNGSA-N	O=C([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)NCC(O)=O	glutathione, oxidized (GSSG)	103239-24-3	58835	HMDB0003337	D00031,C00127	65359	Pos Early	M0000000448
phenylalanine	460	400	64	155301	Amino Acid	Phenylalanine Metabolism	142	NAMED	COLNVLDHVKWLRT-UHFFFAOYSA-N	NC(C(O)=O)CC1=CC=CC=C1	phenylalanine	63-91-2	5910	HMDB0000159	C00079	6140	Pos Early	M0000000460
phosphate	461	400	42109	156915	Energy	Oxidative Phosphorylation	1486	NAMED	NBIIXXVUZAFLBC-UHFFFAOYSA-N	O=P(O)(O)O	phosphate	7664-38-2	1032	HMDB0001429	C00009	1061	Pos Early	M0000000461
proline	480	400	1898	155455	Amino Acid	Urea cycle; Arginine and Proline Metabolism	502	NAMED	ONIBWKKTOPOVIA-UHFFFAOYSA-N	OC(C1CCCN1)=O	proline	147-85-3	128566	HMDB0000162,HMDB0003411	C00148,C000763	8,988,145,742,614	Pos Early	M0000000480
serine	503	400	1648	155437	Amino Acid	Glycine, Serine and Threonine Metabolism	10	NAMED	MTCFGRXMJLQNBG-REOHCLBHSA-N	OC([C@@H](N)CO)=O	serine	56-45-1	5736	HMDB0000187	C00065	5951	Pos Early	M0000000503
serotonin	504	400	2342	155468	Amino Acid	Tryptophan Metabolism	292	NAMED	QZAYGJVTTNCVMB-UHFFFAOYSA-N	NCCC1=CNC(C=C2)=C1C=C2O	serotonin	153-98-0	5013	HMDB0000259	C00780	5202	Pos Early	M0000000504
spermine	507	400	603	155336	Amino Acid	Polyamine Metabolism	560	NAMED	PFNFFQXMRSDOHW-UHFFFAOYSA-N	NCCCNCCCCNCCCN	spermine	71-44-3	1072	HMDB0001256	C00750	1103	Pos Early	M0000000507
taurine	512	400	2125	155458	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	477	NAMED	XOAAWQZATWQOTB-UHFFFAOYSA-N	NCCS(=O)(O)=O	taurine	107-35-7	1091	HMDB0000251	C00245	1123	Pos Early	M0000000512
thiamin monophosphate	523	400	15798	164851	Cofactors and Vitamins	Thiamine Metabolism	4442	NAMED	HZSAJDVWZRBGIF-UHFFFAOYSA-N	CC1=NC=C(C[N+]2=CSC(CCOP(O)([O-])=O)=C2C)C(N)=N1	thiamin monophosphate	532-40-1	2627905	HMDB0002666	C01081	11,313,382,778	Pos Early	M0000000523
urea	533	400	1670	155443	Amino Acid	Urea cycle; Arginine and Proline Metabolism	492	NAMED	XSQUKJJJFZCRTK-UHFFFAOYSA-N	O=C(N)N	urea	57-13-6	1143	HMDB0000294	C00086	1176	Pos Early	M0000000533
glutamate	561	400	57	155297	Amino Acid	Glutamate Metabolism	46	NAMED	WHUUTDBJXJRKMK-VKHMYHEASA-N	O=C(O)[C@@H](N)CCC(O)=O	glutamate	56-86-0	591	HMDB0000148	C00025,C00217	33032	Pos Early	M0000000561
glutamine	563	400	53	155293	Amino Acid	Glutamate Metabolism	47	NAMED	ZDXPYRJPNDTMRX-VKHMYHEASA-N	OC([C@@H](N)CCC(N)=O)=O	glutamine	56-85-9	5746	HMDB0000641	C00064	5961	Pos Early	M0000000563
threonine	564	400	1284	155352	Amino Acid	Glycine, Serine and Threonine Metabolism	17	NAMED	AYFVYJQAPQTCCC-GBXIJSLDSA-N	N[C@H](C(O)=O)[C@H](O)C	threonine	72-19-5	6051	HMDB0000167	C00188	6288	Pos Early	M0000000564
tryptophan	565	400	54	155294	Amino Acid	Tryptophan Metabolism	259	NAMED	QIVBCDIJIAJPQS-VIFPVBQESA-N	O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2	tryptophan	73-22-3	6066	HMDB0000929	C00078	6305	Pos Early	M0000000565
valine	566	400	1649	155438	Amino Acid	Leucine, Isoleucine and Valine Metabolism	421	NAMED	KZSNJWFQEVHDMF-BYPYZUCNSA-N	N[C@H](C(O)=O)C(C)C	valine	72-18-4	6050	HMDB0000883	C00183	6287	Pos Early	M0000000566
pyridoxamine	568	400	2150	155464	Cofactors and Vitamins	Vitamin B6 Metabolism	4468	NAMED	NHZMQXZHNVQTQA-UHFFFAOYSA-N	NCC(C(O)=C(C)N=C1)=C1CO	pyridoxamine	58052-48-5	1023	HMDB0001431	C00534	1052	Pos Early	M0000000568
adenosine	798	400	555	155320	Nucleotide	Purine Metabolism, Adenine containing	4166	NAMED	OIRDTQYFTABQOQ-KQYNXXCUSA-N	NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3	adenosine	58-61-7	54923	HMDB0000050	C00212	60961	Pos Early	M0000000798
betaine	799	400	3141	155487	Amino Acid	Glycine, Serine and Threonine Metabolism	7	NAMED	KWIUHFFTVRNATP-UHFFFAOYSA-N	O=C(C[N+](C)(C)C)[O-]	betaine	107-43-7	19,951,173,242	HMDB0000043	C00719	247	Pos Early	M0000000799
cysteine	800	400	1868	155454	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	461	NAMED	XUJNEKJLAYXESH-REOHCLBHSA-N	SC[C@H](N)C(O)=O	cysteine	56-89-3,52-90-4	5653	HMDB0000574	C00097	5862	Pos Early	M0000000800
dimethylglycine	806	400	5086	155492	Amino Acid	Glycine, Serine and Threonine Metabolism	6	NAMED	FFDGPVCHZBVARC-UHFFFAOYSA-N	CN(C)CC(O)=O	dimethylglycine	1118-68-9	653	HMDB0000092	C03626	673	Pos Early	M0000000806
alanine	811	400	1126	155351	Amino Acid	Alanine and Aspartate Metabolism	29	NAMED	QNAYBMKLOCPYGJ-REOHCLBHSA-N	O=C(O)[C@@H](N)C	alanine	56-41-7	5735	HMDB0000161	C00041	5950	Pos Early	M0000000811
tyrosine	815	400	1299	155353	Amino Acid	Tyrosine Metabolism	167	NAMED	OUYCCCASQSFEME-QMMMGPOBSA-N	N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	tyrosine	60-18-4	5833	HMDB0000158	C00082	6057	Pos Early	M0000000815
cytidine	827	400	514	155308	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4271	NAMED	UHDGCWIWMRVCDJ-XVFCMESISA-N	OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O	cytidine	65-46-3	5940	HMDB0000089	C00475	6175	Pos Early	M0000000827
thiamin (vitamin B1)	873	400	5341	155495	Cofactors and Vitamins	Thiamine Metabolism	4441	NAMED	OHQKBYLHTFYNQF-UHFFFAOYSA-N	NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1	thiamin (vitamin B1)	59-43-8	NA	HMDB0000235	DG00125,C00378,D08580	1130	Pos Early	M0000000873
adenine	880	400	554	155319	Nucleotide	Purine Metabolism, Adenine containing	4167	NAMED	GFFGJBXGBJISGV-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2	adenine	73-24-5	185	HMDB0000034	C00147	190	Pos Early	M0000000880
cytosine	881	400	573	155326	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4272	NAMED	OPTASPLRGRRNAP-UHFFFAOYSA-N	NC1=NC(NC=C1)=O	cytosine	71-30-7	577	HMDB0000630	C00380	597	Pos Early	M0000000881
asparagine	917	400	512	155306	Amino Acid	Alanine and Aspartate Metabolism	40	NAMED	DCXYFEDJOCDNAF-REOHCLBHSA-N	NC(C[C@H](N)C(O)=O)=O	asparagine	70-47-3	6031	HMDB0000168	C00152	6267	Pos Early	M0000000917
trans-4-hydroxyproline	1001	400	32306	155905	Amino Acid	Urea cycle; Arginine and Proline Metabolism	520	NAMED	PMMYEEVYMWASQN-DMTCNVIQSA-N	O[C@@H]1C[C@@H](C(O)=O)NC1	hydroxyproline	51-35-4	5605	HMDB0000725	C01157	5810	Pos Early	M0000001001
xanthine	1004	400	3147	155488	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4141	NAMED	LRFVTYWOQMYALW-UHFFFAOYSA-N	O=C(N1)C(N=CN2)=C2NC1=O	xanthine	69-89-6	1151	HMDB0000292	C00385	1188	Pos Early	M0000001004
picolinate	1022	400	1512	155387	Amino Acid	Tryptophan Metabolism	287	NAMED	SIOXPEMLGUPBBT-UHFFFAOYSA-N	O=C(O)C1=NC=CC=C1	picolinate	98-98-6	993	HMDB0002243	C10164	1018	Pos Early	M0000001022
sarcosine	1023	400	1516	155390	Amino Acid	Glycine, Serine and Threonine Metabolism	5	NAMED	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	CNCC(O)=O	sarcosine	107-97-1	1057	HMDB0000271	C00213	1088	Pos Early	M0000001023
pipecolate	1025	400	1444	155369	Amino Acid	Lysine Metabolism	133	NAMED	HXEACLLIILLPRG-UHFFFAOYSA-N	OC(C1NCCCC1)=O	pipecolate	4043-87-2	NA	HMDB0000070	NA	NA	Pos Early	M0000001025
phosphoethanolamine	1026	400	1600	155428	Lipid	Phospholipid Metabolism	2256	NAMED	SUHOOTKUPISOBE-UHFFFAOYSA-N	NCCOP(O)(O)=O	phosphoethanolamine (PE)	1071-23-4	990	HMDB0000224	C00346	1015	Pos Early	M0000001026
gamma-glutamylcysteine	1036	400	1778	155448	Peptide	Gamma-glutamyl Amino Acid	649	NAMED	RITKHVBHSGLULN-UHFFFAOYSA-N	O=C(O)C(CS)NC(CCC(N)C(O)=O)=O	gamma-glutamylcysteine	636-58-8	819	HMDB0001049	C00669	123938	Pos Early	M0000001036
3-ureidopropionate	1053	400	3155	155489	Nucleotide	Pyrimidine Metabolism, Uracil containing	4258	NAMED	JSJWCHRYRHKBBW-UHFFFAOYSA-N	OC(CCNC(N)=O)=O	3-ureidopropionate	462-88-4	109	HMDB0000026	C02642	111	Pos Early	M0000001053
4-acetamidobutanoate	1113	400	1558	155399	Amino Acid	Polyamine Metabolism	568	NAMED	UZTFMUBKZQVKLK-UHFFFAOYSA-N	CC(NCCCC(O)=O)=O	4-acetamidobutanoate	3025-96-5	17180	HMDB0003681	C02946	18189	Pos Early	M0000001113
2-aminobutyrate	1128	400	42374	156916	Amino Acid	Glutathione Metabolism	588	NAMED	QWCKQJZIFLGMSD-GSVOUGTGSA-N	N[C@H](CC)C(O)=O	2-aminobutyrate	1492-24-6	388757	HMDB0000452	C02356	80283	Pos Early	M0000001128
gamma-glutamylglutamine	1140	400	2730	155470	Peptide	Gamma-glutamyl Amino Acid	651	NAMED	JBFYFLXEJFQWMU-WDSKDSINSA-N	O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylglutamine	10148-81-9	133013	HMDB0011738	C05283	150914	Pos Early	M0000001140
tigloylglycine	1161	400	1598	155427	Amino Acid	Leucine, Isoleucine and Valine Metabolism	407	NAMED	WRUSVQOKJIDBLP-HWKANZROSA-N	O=C(O)CNC(/C(C)=C/C)=O	tigloylglycine	35842-45-6	4945715	HMDB0000959	NA	6441567	Pos Early	M0000001161
isocitrate	1206	400	12110	155516	Energy	TCA Cycle	1461	NAMED	ODBLHEXUDAPZAU-OKKQSCSOSA-N	OC(C[C@@H]([C@H](O)C(O)=O)[C@@](O)=O)=O	isocitrate	20226-99-7	1161	HMDB0001874	C00451	5318532	Pos Early	M0000001206
N-acetylglucosaminylasparagine	1215	400	48149	157725	Carbohydrate	Aminosugar Metabolism	1448	NAMED	YTTRPBWEMMPYSW-VFFCQLMOSA-N	O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O	N-acetylglucosaminylasparagine	2776-93-4	21403014	HMDB0000489	C04540	123826	Pos Early	M0000001215
acetoacetate	1218	400	33963	156059	Lipid	Ketone Bodies	1954	NAMED	WDJHALXBUFZDSR-UHFFFAOYSA-N	O=C(CC(C)=O)O	acetoacetate	3483-11-2,623-58-5	94	HMDB0000060	C00164	96	Pos Early	M0000001218
creatine	1221	400	27718	155838	Amino Acid	Creatine Metabolism	536	NAMED	CVSVTCORWBXHQV-UHFFFAOYSA-N	CN(C(N)=N)CC(O)=O	creatine	57-00-1	566	HMDB0000064	C00300	586	Pos Early	M0000001221
gamma-glutamylhistidine	1235	400	18245	155638	Peptide	Gamma-glutamyl Amino Acid	653	NAMED	PXVCMZCJAUJLJP-YUMQZZPRSA-N	O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O	gamma-glutamylhistidine	37460-15-4	5380197	HMDB0029151	NA	7017195	Pos Early	M0000001235
N1-methyladenosine	1242	400	15650	155564	Nucleotide	Purine Metabolism, Adenine containing	4173	NAMED	GFYLSDSUCHVORB-IOSLPCCCSA-N	N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C	1-methyladenosine	15763-06-1	4573813	HMDB0003331	C02494	27476	Pos Early	M0000001242
choline	1256	400	15506	155556	Lipid	Phospholipid Metabolism	2250	NAMED	CRBHXDCYXIISFC-UHFFFAOYSA-N	[O-]CC[N+](C)(C)C	choline	67-48-1	149278	HMDB0000097	C00114	305	Pos Early	M0000001256
anthranilate	1258	400	4970	155491	Amino Acid	Tryptophan Metabolism	280	NAMED	RWZYAGGXGHYGMB-UHFFFAOYSA-N	OC(C1=CC=CC=C1N)=O	anthranilate	118-92-3	222	HMDB0001123	C00108	227	Pos Early	M0000001258
gamma-glutamylleucine	1268	400	18369	155662	Peptide	Gamma-glutamyl Amino Acid	655	NAMED	MYFMARDICOWMQP-YUMQZZPRSA-N	CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylleucine	2566-39-4	133115	HMDB0011171	NA	151023	Pos Early	M0000001268
3-methoxytyrosine	1342	400	12017	155509	Amino Acid	Tyrosine Metabolism	209	NAMED	PFDUUKDQEHURQC-ZETCQYMHSA-N	COC1=C(O)C=CC(C[C@@H](C(O)=O)N)=C1	3-methoxytyrosine	300-48-1	8948	HMDB0001434	NA	9307	Pos Early	M0000001342
carnitine	100000007	400	15500	155554	Lipid	Carnitine Metabolism	1950	NAMED	PHIQHXFUZVPYII-ZCFIWIBFSA-N	[O-]C(C[C@@H](O)C[N+](C)(C)C)=O	carnitine	461-05-2	10455	HMDB0000062	C00487,C00308	288	Pos Early	M0100000007
xanthurenate	100000015	400	15679	155571	Amino Acid	Tryptophan Metabolism	283	NAMED	FBZONXHGGPHHIY-UHFFFAOYSA-N	OC1=C2C(C(O)=CC(C(O)=O)=N2)=CC=C1	xanthurenate	59-007	5497	HMDB0000881	C02470	5699	Pos Early	M0100000015
methionine sulfoxide	100000039	400	18374	155665	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	446	NAMED	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	O=C(O)[C@@H](N)CCS(C)=O	methionine sulfoxide	3226-65-1	139840	HMDB0002005	C02989	158980	Pos Early	M0100000039
anserine	100000044	400	15747	155593	Amino Acid	Histidine Metabolism	89	NAMED	MYYIAHXIVFADCU-QMMMGPOBSA-N	CN1C=NC=C1C[C@@H]([C@@](O)=O)NC(CCN)=O	anserine	10030-52-1	100482	HMDB0000194	C01262	112072	Pos Early	M0100000044
5-hydroxylysine	100000054	400	15685	155573	Amino Acid	Lysine Metabolism	121	NAMED	YSMODUONRAFBET-AKGZTFGVSA-N	N[C@@H](CCC(O)CN)C(O)=O	5-hydroxylysine	13204-98-3	1002	HMDB0000450	C16741	3032849	Pos Early	M0100000054
4-guanidinobutanoate	100000096	400	15681	155572	Amino Acid	Guanidino and Acetamido Metabolism	571	NAMED	TUHVEAJXIMEOSA-UHFFFAOYSA-N	N=C(N)NCCCC(O)=O	4-guanidinobutanoate	463-003,463-00-3	486	HMDB0003464	C01035	500	Pos Early	M0100000096
2'-deoxycytidine	100000125	400	15949	155608	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4282	NAMED	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	[H][C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(N)C=C2)=O)[H]	2'-deoxycytidine	951-77-9	13117	HMDB0000014	C00881	13711	Pos Early	M0100000125
glycerol 3-phosphate	100000258	400	43847	157058	Lipid	Glycerolipid Metabolism	2861	NAMED	AWUCVROLDVIAJX-UHFFFAOYSA-N	O=P(O)(OCC(CO)O)O	glycerol 3-phosphate	29849-82-9	734	HMDB0000126	C0093	754	Pos Early	M0100000258
imidazole lactate	100000263	400	15716	155583	Amino Acid	Histidine Metabolism	85	NAMED	ACZFBYCNAVEFLC-UHFFFAOYSA-N	OC(C(O)=O)CC1=CN=CN1	imidazole lactate	14403-45-3	389128	HMDB0002320	C05568	793	Pos Early	M0100000263
kynurenine	100000265	400	15140	155539	Amino Acid	Tryptophan Metabolism	272	NAMED	YGPSJZOEDVAXAB-QMMMGPOBSA-N	N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O	kynurenine	2922-83-0	141580	HMDB0000684	C00328	161166	Pos Early	M0100000265
glycerophosphorylcholine (GPC)	100000269	400	15990	155613	Lipid	Phospholipid Metabolism	2254	NAMED	SUHOQUVVVLNYQR-MRVPVSSYSA-N	O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO	glycerophosphorylcholine (GPC)	28319-77-9	571409	HMDB0000086	C00670	71920	Pos Early	M0100000269
N-alpha-acetylornithine	100000285	400	32984	155994	Amino Acid	Urea cycle; Arginine and Proline Metabolism	516	NAMED	JRLGPAXAGHMNOL-LURJTMIESA-N	NCCC[C@@H](C(O)=O)NC(C)=O	N-alpha-acetylornithine	8/9/05	388369	HMDB0003357	C00437	439232	Pos Early	M0100000285
5-aminovalerate	100000454	400	18319	155648	Amino Acid	Lysine Metabolism	138	NAMED	JJMDCOVWQOJGCB-UHFFFAOYSA-N	OC(CCCCN)=O	5-aminovalerate	660-88-8	135	HMDB0003355	C00431	138	Pos Early	M0100000454
cis-4-hydroxyproline	100000459	400	46732	238381	Amino Acid	Urea cycle; Arginine and Proline Metabolism	521	NAMED	PMMYEEVYMWASQN-UHFFFAOYSA-N	O=C(O)C(C1)NCC1O	cis-4-hydroxyproline	2584-71-6	802	HMDB0060460	C03440	440014	Pos Early	M0100000459
1-methylguanidine	100000715	400	48114	157704	Amino Acid	Guanidino and Acetamido Metabolism	570	NAMED	CHJJGSNFBQVOTG-UHFFFAOYSA-N	N=C(N)NC	1-methylguanidine	22661-87-6	28576	HMDB0001522	C02294	10111	Pos Early	M0100000715
5-methylcytidine	100000763	400	22119	155786	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4275	NAMED	ZAYHVCMSTBRABG-JXOAFFINSA-N	O[C@H]1[C@@H](O)[C@H](N2C(N=C(N)C(C)=C2)=O)O[C@@H]1CO	5-methylcytidine	2140-61-6	83877	HMDB0000982	NA	92918	Pos Early	M0100000763
mevalonolactone	100000772	400	48118	157706	Lipid	Mevalonate Metabolism	3198	NAMED	JYVXNLLUYHCIIH-UHFFFAOYSA-N	OC(CCO1)(C)CC1=O	mevalonolactone	674-26-0	9999	HMDB0006024	NA	10428	Pos Early	M0100000772
hexanoylcarnitine (C6)	100000781	400	32328	155906	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	1862	NAMED	VVPRQWTYSNDTEA-UHFFFAOYSA-N	O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C	hexanoylcarnitine (C6)	6920-35-0	4932273	HMDB0000756	NA	6426853	Pos Early	M0100000781
acetylcarnitine (C2)	100000802	400	32198	155890	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	1858	NAMED	RDHQFKQIGNGIED-MRVPVSSYSA-N	C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O	acetylcarnitine (C2)	5080-50-2	5406074	HMDB0000201	C02571	7045767	Pos Early	M0100000802
cysteine s-sulfate	100000808	400	22176	155804	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	467	NAMED	NOKPBJYHPHHWAN-REOHCLBHSA-N	N[C@H](C(O)=O)CSS(O)(=O)=O	cysteine s-sulfate	1637-71-4	102939	HMDB0000731	C05824	115015	Pos Early	M0100000808
iminodiacetate (IDA)	100000900	400	21025	155725	Xenobiotics	Chemical	6195	NAMED	NBZBKCUXIYYUSX-UHFFFAOYSA-N	O=C(O)CNCC(O)=O	iminodiacetate (IDA)	142-73-4	8557	HMDB0011753	C19911	8897	Pos Early	M0100000900
homoarginine	100000961	400	22137	155792	Amino Acid	Urea cycle; Arginine and Proline Metabolism	500	NAMED	QUOGESRFPZDMMT-YFKPBYRVSA-N	N[C@H](C(O)=O)CCCCNC(N)=N	homoarginine	156-86-5	8732	HMDB0000670	C01924	9085	Pos Early	M0100000961
homocitrulline	100000963	400	22138	155793	Amino Acid	Urea cycle; Arginine and Proline Metabolism	501	NAMED	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	N[C@H](C(O)=O)CCCCNC(N)=O	homocitrulline	1190-49-4	58582	HMDB0000679	C02427	65072	Pos Early	M0100000963
N-acetylglycine	100001006	400	27710	155837	Amino Acid	Glycine, Serine and Threonine Metabolism	2	NAMED	OKJIRPAQVSHGFK-UHFFFAOYSA-N	O=C(O)C(NC(C)=O)[H]	N-acetylglycine	543-24-8	10507	HMDB0000532	NA	10972	Pos Early	M0100001006
butyrylcarnitine (C4)	100001054	400	32412	155935	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1786	NAMED	QWYFHHGCZUCMBN-SECBINFHSA-N	CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O	butyrylcarnitine (C4)	25576-40-3	184820	HMDB0002013	C02862	439829	Pos Early	M0100001054
isobutyrylcarnitine (C4)	100001055	400	33441	156017	Amino Acid	Leucine, Isoleucine and Valine Metabolism	431	NAMED	LRCNOZRCYBNMEP-VIFPVBQESA-N	CC(C)C(O[C@@H](CC([O-])=O)C[N+](C)(C)C)=O	isobutyrylcarnitine (C4)	25518-49-4	NA	HMDB0000736	NA	168379	Pos Early	M0100001055
2-pyrrolidinone	100001081	400	31675	155868	Amino Acid	Glutamate Metabolism	62	NAMED	HNJBEVLQSNELDL-UHFFFAOYSA-N	O=C1CCCN1	2-pyrrolidinone	616-45-5	11530	HMDB0002039	NA	12025	Pos Early	M0100001081
indolepropionate	100001083	400	32405	155932	Amino Acid	Tryptophan Metabolism	310	NAMED	GOLXRNDWAUTYKT-UHFFFAOYSA-N	OC(CCC1=CNC2=C1C=CC=C2)=O	indolepropionate	830-96-6	3613	HMDB0002302	NA	3744	Pos Early	M0100001083
trigonelline (N'-methylnicotinate)	100001092	400	32401	155930	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4342	NAMED	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C[N+]1=CC(C([O-])=O)=CC=C1	trigonelline (N'-methylnicotinate)	535-83-1	5369	HMDB0000875	C01004	5570	Pos Early	M0100001092
gamma-glutamylvaline	100001126	400	43829	157051	Peptide	Gamma-glutamyl Amino Acid	663	NAMED	AQAKHZVPOOGUCK-XPUUQOCRSA-N	O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N	gamma-glutamylvaline	2746-34-1	NA	HMDB0011172	NA	7015683	Pos Early	M0100001126
3-methylcrotonylglycine	100001149	400	31940	155885	Amino Acid	Leucine, Isoleucine and Valine Metabolism	366	NAMED	PFWQSHXPNKRLIV-UHFFFAOYSA-N	O=C(O)CNC(/C=C(C)/C)=O	3-methylcrotonylglycine	33008-07-0	148224	HMDB0000459	C20828	169485	Pos Early	M0100001149
2-methylbutyrylglycine	100001155	400	31928	155879	Amino Acid	Leucine, Isoleucine and Valine Metabolism	404	NAMED	HOACIBQKYRHBOW-UHFFFAOYSA-N	O=C(O)CNC(C(C)CC)=O	2-methylbutyrylglycine (C5)	52320-67-9	168243	HMDB0000339	NA	193872	Pos Early	M0100001155
propionylcarnitine (C3)	100001162	400	32452	155955	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1789	NAMED	UFAHZIUFPNSHSL-UHFFFAOYSA-N	[O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O	propionylcarnitine (C3)	17298-37-2	96904	HMDB0000824	C03017	107738	Pos Early	M0100001162
pro-hydroxy-pro	100001167	400	35127	156146	Amino Acid	Urea cycle; Arginine and Proline Metabolism	522	NAMED	ONPXCLZMBSJLSP-ALKRTJFJSA-N	OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O	prolylhydroxyproline	18684-24-7	9847785	HMDB0006695	NA	11902893	Pos Early	M0100001167
4-imidazoleacetate	100001207	400	32349	155910	Amino Acid	Histidine Metabolism	99	NAMED	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	O=C(O)CC1=CNC=N1	4-imidazoleacetate	645-65-8	86856	HMDB0002024	C02835	96215	Pos Early	M0100001207
1-methyl-4-imidazoleacetate	100001208	400	32350	155911	Amino Acid	Histidine Metabolism	93	NAMED	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	O=C(O)CC1=CN(C)C=N1	1-methyl-4-imidazoleacetate	2625-49-2	68319	HMDB0002820	C05828	75810	Pos Early	M0100001208
gamma-glutamyl-epsilon-lysine	100001262	400	33934	156033	Peptide	Gamma-glutamyl Amino Acid	657	NAMED	JPKNLFVGUZRHOB-YUMQZZPRSA-N	N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O	gamma-glutamyl-epsilon-lysine	17105-15-6	5378717	HMDB0003869	NA	7015685	Pos Early	M0100001262
N-acetylarginine	100001266	400	33953	156051	Amino Acid	Urea cycle; Arginine and Proline Metabolism	506	NAMED	SNEIUMQYRCDYCH-LURJTMIESA-N	O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N	N-acetylarginine	155-84-0	60752	HMDB0004620	C02562	67427	Pos Early	M0100001266
phenylacetylglycine	100001275	400	33945	156043	Peptide	Acetylated Peptides	1207	NAMED	UTYVDVLMYQPLQB-UHFFFAOYSA-N	OC(CNC(CC1=CC=CC=C1)=O)=O	phenylacetylglycine	500-98-1	61452	HMDB0000821	C05598	68144	Pos Early	M0100001275
N-acetylhistidine	100001293	400	33946	156044	Amino Acid	Histidine Metabolism	75	NAMED	KBOJOGQFRVVWBH-ZETCQYMHSA-N	OC([C@@H](NC(C)=O)CC1=CNC=N1)=O	N-acetylhistidine	39145-52-3	68142	HMDB0032055	C02997	75619	Pos Early	M0100001293
gamma-glutamylglycine	100001294	400	33949	156047	Peptide	Gamma-glutamyl Amino Acid	652	NAMED	ACIJGUBIMXQCMF-BYPYZUCNSA-N	O=C(O)[C@@H](N)CCC(NCC(O)=O)=O	gamma-glutamylglycine	1948-29-4	145071	HMDB0011667	NA	100099	Pos Early	M0100001294
gamma-glutamyltryptophan	100001295	400	33947	156045	Peptide	Gamma-glutamyl Amino Acid	661	NAMED	CATMPQFFVNKDEY-AAEUAGOBSA-N	O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O	gamma-glutamyltryptophan	66471-20-3	2302065	HMDB0029160	NA	3989307	Pos Early	M0100001295
stachydrine	100001296	400	34384	156088	Xenobiotics	Food Component/Plant	5086	NAMED	CMUNUTVVOOHQPW-LURJTMIESA-N	C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1	stachydrine	4136-37-2	103115	HMDB0004827	C10172	115244	Pos Early	M0100001296
nicotinamide riboside	100001310	400	33013	155997	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4327	NAMED	BUCXGWMZJBKEMD-UHFFFAOYSA-N	NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O	nicotinamide riboside	1341-23-7	NA	HMDB0000855	C03150	439924	Pos Early	M0100001310
ophthalmate	100001311	400	34592	156127	Amino Acid	Glutathione Metabolism	592	NAMED	JCMUOFQHZLPHQP-UHFFFAOYSA-N	O=C(NC(CC)C(NCC(O)=O)=O)CCC(C(O)=O)N	ophthalmate	495-27-2	7993181	HMDB0005765	NA	7018721	Pos Early	M0100001311
gamma-glutamylmethionine	100001313	400	44872	157084	Peptide	Gamma-glutamyl Amino Acid	658	NAMED	RQNSKRXMANOPQY-BQBZGAKWSA-N	O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylmethionine	17663-87-5	5373147	HMDB0029155	NA	7009567	Pos Early	M0100001313
gamma-glutamylthreonine	100001314	400	33364	156009	Peptide	Gamma-glutamyl Amino Acid	660	NAMED	GWNXFCYUJXASDX-JUZNGCLZSA-N	CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylthreonine	5652-48-2	21403107	HMDB0029159	NA	76078708	Pos Early	M0100001314
nicotinate ribonucleoside	100001316	400	33471	156023	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4322	NAMED	PUEDDPCUCPRQNY-ZYUZMQFOSA-N	O[C@H]([C@@H]1O)[C@@H](O[C@@H]1CO)[N@+]2=CC(C([O-])=O)=CC=C2	nicotinate ribonucleoside	2625-49-2	141635	HMDB0006809	C05841	161233	Pos Early	M0100001316
N-acetylproline	100001334	400	34387	156090	Amino Acid	Urea cycle; Arginine and Proline Metabolism	512	NAMED	GNMSLDIYJOSUSW-UHFFFAOYSA-N	O=C(O)C(CCC1)N1C(C)=O	N-acetylproline	1074-79-9	285677	HMDB0094701	NA	322640	Pos Early	M0100001334
isovalerylcarnitine (C5)	100001393	400	34407	156109	Amino Acid	Leucine, Isoleucine and Valine Metabolism	359	NAMED	IGQBPDJNUXPEMT-UHFFFAOYSA-N	[O-]C(CC(C[N+](C)(C)C)OC(CC(C)C)=O)=O	isovalerylcarnitine (C5)	31023-24-2	4932271	HMDB0000688	C20826	169235	Pos Early	M0100001393
N1-methylinosine	100001409	400	48351	179271	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4146	NAMED	WJNGQIYEQLPJMN-UHFFFAOYSA-N	OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O	N1-methylinosine	20245-33-4	513976	HMDB0002721	NA	650095	Pos Early	M0100001409
beta-guanidinopropanoate	100001411	400	35101	156136	Xenobiotics	Food Component/Plant	4850	NAMED	KMXXSJLYVJEBHI-UHFFFAOYSA-N	OC(CCNC(N)=N)=O	beta-guanidinopropanoate	353-09-3	61020	HMDB0013222	C03065	67701	Pos Early	M0100001411
N2,N2-dimethylguanosine	100001412	400	35137	156155	Nucleotide	Purine Metabolism, Guanine containing	4212	NAMED	RSPURTUNRHNVGF-IOSLPCCCSA-N	O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1	N2,N2-dimethylguanosine	2140-67-2	83878	HMDB0004824	NA	135501639	Pos Early	M0100001412
N4-acetylcytidine	100001413	400	35130	156149	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4276	NAMED	NIDVTARKFBZMOT-PEBGCTIMSA-N	O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(NC(C)=O)C=C2)=O)[H]	N4-acetylcytidine	3768-18-1	96702	HMDB0005923	NA	107461	Pos Early	M0100001413
taurocyamine	100001418	400	35117	156141	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	485	NAMED	JKLRIMRKZBSSED-UHFFFAOYSA-N	N=C(NCCS(O)(=O)=O)N	taurocyamine	543-18-0	61635	HMDB0003584	C01959	68340	Pos Early	M0100001418
cysteine-glutathione disulfide	100001437	400	35159	161190	Amino Acid	Glutathione Metabolism	581	NAMED	BNRXZEPOHPEEAS-UHFFFAOYSA-N	NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O	cysteine-glutathione disulfide	13081-14-6	3455404	HMDB0000656	R00900	3080690	Pos Early	M0100001437
7-methylguanine	100001456	400	35114	156140	Nucleotide	Purine Metabolism, Guanine containing	4206	NAMED	FZWGECJQACGGTI-UHFFFAOYSA-N	O=C1C(N2C)=C(N=C2)N=C(N)N1	7-methylguanine	578-76-7	10883	HMDB0000897	C02242	135398679	Pos Early	M0100001456
3-methylcytidine	100001466	400	35132	156151	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4274	NAMED	RDPUKVRQKWBSPK-ZOQUXTDFSA-N	O[C@]([C@@]1(O)[H])([C@](O[C@](CO)1[H])([H])N2C=CC(N(C)C2=O)=N)[H]	3-methylcytidine	21028-20-6	9164190	HMDB0240577	NA	14237477	Pos Early	M0100001466
N1-methyl-4-pyridone-3-carboxamide	100001469	400	57584	211562	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4345	NAMED	KTLRWTOPTKGYQY-UHFFFAOYSA-N	O=C(C(C1=O)=CN(C=C1)C)N	N1-methyl-4-pyridone-3-carboxamide	769-49-3	389671	HMDB0004194	C05843	440810	Pos Early	M0100001469
gamma-glutamylisoleucine*	100001485	400	34456	156123	Peptide	Gamma-glutamyl Amino Acid	654	NAMED	SNCKGJWJABDZHI-SIPWABPFSA-N	CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	gamma-glutamylisoleucine*	NA	21403145	HMDB0011170	NA	22885096	Pos Early	M0100001485
N-glycolylneuraminate	100001491	400	37123	156335	Carbohydrate	Aminosugar Metabolism	1452	NAMED	FDJKUWYYUZCUJX-UHFFFAOYSA-N	OC(C1(O)OC(C(NC(CO)=O)C(C1)O)C(C(CO)O)O)=O	N-glycolylneuraminate	1113-83-3	3794850	HMDB0000833	C03410	123802	Pos Early	M0100001491
4-hydroxybutyrate (GHB)	100001507	400	34585	156126	Lipid	Fatty Acid, Monohydroxy	1975	NAMED	SJZRECIVHVDYJC-UHFFFAOYSA-N	OC(CCCO)=O	4-hydroxybutyrate (GHB)	502-85-2	9984	HMDB0000710	C00989	10413	Pos Early	M0100001507
2-methylbutyrylcarnitine (C5)	100001509	400	45095	157090	Amino Acid	Leucine, Isoleucine and Valine Metabolism	402	NAMED	IHCPDBBYTYJYIL-UHFFFAOYSA-N	CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O	2-methylbutyrylcarnitine (C5)	31023-25-3	4932320	HMDB0000378	NA	6426901	Pos Early	M0100001509
malonylcarnitine	100001526	400	37059	156288	Lipid	Fatty Acid Synthesis	1489	NAMED	ZGNBLKBZJBJFDG-UHFFFAOYSA-N	O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C	malonylcarnitine	853728-01-5	21403153	HMDB0002095	NA	22833583	Pos Early	M0100001526
glutamine_degradant*	100001540	400	46225	157124	Partially Characterized Molecules	Partially Characterized Molecules	6483	NAMED	NPWMTBZSRRLQNJ-UHFFFAOYSA-N	O=C(CCC1N)NC1=O	glutamine_degradant*	2353-44-8	NA	NA	NA	NA	Pos Early	M0100001540
homostachydrine*	100001550	400	33009	155996	Xenobiotics	Food Component/Plant	4955	NAMED	XULZWQRXYTVUTE-ZETCQYMHSA-N	C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O	homostachydrine*	1195-94-4	390180	HMDB0033433	C08283	441447	Pos Early	M0100001550
beta-hydroxyisovaleroylcarnitine	100001594	400	35433	156184	Amino Acid	Leucine, Isoleucine and Valine Metabolism	369	NAMED	IGLHHSKNBDXCEY-UHFFFAOYSA-N	[O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O	beta-hydroxyisovaleroylcarnitine	99159-87-2	21403176	NA	NA	NA	Pos Early	M0100001594
tiglylcarnitine (C5:1-DC)	100001597	400	35428	156182	Amino Acid	Leucine, Isoleucine and Valine Metabolism	405	NAMED	WURBQCVBQNMUQT-RMKNXTFCSA-N	[O-]C(CC(C[N+](C)(C)C)OC(/C(C)=C/C)=O)=O	tiglyl carnitine (C5)	64191-86-2	17216200	HMDB0002366	NA	22833596	Pos Early	M0100001597
N-acetyl-aspartyl-glutamate (NAAG)	100001612	400	35665	156223	Amino Acid	Glutamate Metabolism	57	NAMED	OPVPGKGADVGKTG-UHFFFAOYSA-N	CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O	N-acetyl-aspartyl-glutamate (NAAG)	3106-85-2	5065	HMDB0001067	C12270	188803	Pos Early	M0100001612
glycerophosphoethanolamine	100001620	400	37455	156380	Lipid	Phospholipid Metabolism	2258	NAMED	JZNWSCPGTDBMEW-UHFFFAOYSA-N	O=P(OCCN)(O)OCC(CO)O	glycerophosphoethanolamine	33049-08-0	110410	HMDB0000114	C01233	123874	Pos Early	M0100001620
ectoine	100001635	400	35651	156211	Xenobiotics	Chemical	6185	NAMED	WQXNXVUDBPYKBA-YFKPBYRVSA-N	O=[C@](O)[C@H]1N=C(C)NCC1	ectoine	96702-03-3	112069	HMDB0240650	C06231	126041	Pos Early	M0100001635
deoxycarnitine	100001662	400	36747	156251	Lipid	Carnitine Metabolism	1949	NAMED	JHPNVNIEXXLNTR-UHFFFAOYSA-N	C[N+](C)(C)CCCC([O-])=O	deoxycarnitine	6249-56-5	705	HMDB0001161	C01181	22620	Pos Early	M0100001662
1-ribosyl-imidazoleacetate*	100001668	400	61868	218616	Amino Acid	Histidine Metabolism	98	NAMED	AHPWEWASPTZMEK-UHFFFAOYSA-N	OCC(O1)C(O)C(O)C1N2C=NC(CC(O)=O)=C2	1-ribosyl-imidazoleacetate*	29605-99-0	4292299	HMDB0002331	C05131	440569	Pos Early	M0100001668
N6-carboxymethyllysine	100001768	400	36713	156246	Carbohydrate	Advanced Glycation End-product	1453	NAMED	NUXSIDPKKIEIMI-UHFFFAOYSA-N	OC(CNCCCCC(C(O)=O)N)=O	N6-carboxymethyllysine	4/3/46	11217184	HMDB0240347	NA	123800	Pos Early	M0100001768
dimethylarginine (SDMA + ADMA)	100001810	400	36808	156271	Amino Acid	Urea cycle; Arginine and Proline Metabolism	505	NAMED	YDGMGEXADBMOMJ-LURJTMIESA-N	N[C@@H](CCCNC(N(C)C)=N)C(O)=O	dimethylarginine (ADMA + SDMA)	102783-24-4	110375	HMDB0003334,HMDB0001539	C21189,C03626	123,831,169,148	Pos Early	M0100001810
N-methylalanine	100001823	400	37069	164214	Amino Acid	Alanine and Aspartate Metabolism	32	NAMED	GDFAOVXKHJXLEI-VKHMYHEASA-N	C[C@H](NC)C(O)=O	N-methylalanine	600-21-5	4450824	HMDB0094692	C02721	4377	Pos Early	M0100001823
gamma-glutamylalanine	100001843	400	37063	156289	Peptide	Gamma-glutamyl Amino Acid	648	NAMED	WQXXXVRAFAKQJM-WHFBIAKZSA-N	C[C@H](NC(CC[C@H](N)C(O)=O)=O)C(O)=O	gamma-glutamylalanine	5875-41-2	389104	HMDB0029142	C03738	440103	Pos Early	M0100001843
cyclo(leu-pro)	100001925	400	37104	156323	Peptide	Dipeptide	778	NAMED	SZJNCZMRZAUNQT-IUCAKERBSA-N	O=C(N[C@H]1CC(C)C)[C@H]2N(CCC2)C1=O	cyclo(leu-pro)	2873-36-1	5428292	HMDB0034276	NA	7074739	Pos Early	M0100001925
N-methylproline	100001956	400	37431	156358	Amino Acid	Urea cycle; Arginine and Proline Metabolism	525	NAMED	CWLQUGTUXBXTLF-UHFFFAOYSA-N	O=C(O)C1N(C)CCC1	N-methylproline	475-11-6	541	HMDB0094696	NA	643474	Pos Early	M0100001956
cysteine sulfinic acid	100002113	400	37443	156369	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	474	NAMED	ADVPTQAUNPRNPO-UHFFFAOYSA-N	O=C(C(CS(O)=O)N)O	cysteine sulfinic acid	207121-48-0	107	HMDB0000996	C00606	109	Pos Early	M0100002113
betonicine	100002153	400	38100	156425	Xenobiotics	Food Component/Plant	4821	NAMED	MUNWAHDYFVYIKH-RITPCOANSA-N	O[C@H]1C[N+](C)(C)[C@H]([C@@]([O-])=O)C1	betonicine	515-25-3	144333	HMDB0029412	C08269	164642	Pos Early	M0100002153
ergothioneine	100002154	400	37459	156384	Xenobiotics	Food Component/Plant	4915	NAMED	SSISHJJTAXXQAX-UHFFFAOYSA-N	S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1	ergothioneine	58511-63-0	2297320	HMDB0003045	C05570	5351619	Pos Early	M0100002154
S-methylmethionine	100002183	400	38127	156445	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	444	NAMED	YDBYJHTYSHBBAU-UHFFFAOYSA-N	NC(CC[S+](C)C)C([O-])=O	S-methylmethionine	12/7/93	8351775	HMDB0038670	C05319	458	Pos Early	M0100002183
N-acetyl-3-methylhistidine*	100002204	400	43256	156988	Amino Acid	Histidine Metabolism	77	NAMED	FKTXRTPBUWLETL-UHFFFAOYSA-N	O=C(O)C(NC(C)=O)CC1=CN=CN1C	N-acetyl-3-methylhistidine*	37841-04-6	19993498	HMDB0240341	NA	193270	Pos Early	M0100002204
5-methyl-2'-deoxycytidine	100002300	400	38159	156463	Nucleotide	Pyrimidine Metabolism, Cytidine containing	4285	NAMED	LUCHPKXVUGJYGU-XLPZGREQSA-N	O[C@H]1C[C@H](N2C=C(C)C(N)=NC2=O)O[C@@H]1CO	5-methyl-2'-deoxycytidine	838-07-3	389065	HMDB0002224	C03592	440055	Pos Early	M0100002300
S-carboxymethyl-cysteine	100002324	400	47897	157694	Xenobiotics	Drug - Other	6018	NAMED	GBFLZEXEOZUWRN-UHFFFAOYSA-N	OC(CSCC(N)C(O)=O)=O	S-carboxymethyl-cysteine	638-23-3	1050	HMDB0029415	C03727	193653	Pos Early	M0100002324
2-hydroxyquinoline	100002385	400	40464	156736	Xenobiotics	Food Component/Plant	4786	NAMED	LISFMEBWQUVKPJ-UHFFFAOYSA-N	O=C1C=CC2=CC=CC=C2N1	2-hydroxyquinoline	59-31-4	5816	NA	C06338	6038	Pos Early	M0100002385
5-(galactosylhydroxy)-lysine	100002462	400	43582	208402	Amino Acid	Lysine Metabolism	122	NAMED	OWGKYELXGFKIHH-MYLOADSESA-N	O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN	5-(galactosylhydroxy)-lysine	32448-36-5	NA	NA	NA	66995551	Pos Early	M0100002462
cysteinylglycine disulfide*	100002466	400	62103	218949	Amino Acid	Glutathione Metabolism	585	NAMED	ZHRLECIZINSPKL-AKGZTFGVSA-N	OC(CNC(C(N)CSSC[C@@H](C(O)=O)N)=O)=O	cysteinylglycine disulfide*	70555-24-7	17215992	HMDB0000709	NA	22833544	Pos Early	M0100002466
formiminoglutamate	100002500	400	43493	157017	Amino Acid	Histidine Metabolism	83	NAMED	NRXIKWMTVXPVEF-BYPYZUCNSA-N	OC([C@@H](NC=N)CCC(O)=O)=O	formiminoglutamate	816-90-0	388370	HMDB0000854	C00439	439233	Pos Early	M0100002500
4-hydroxyglutamate	100002544	400	40499	156749	Amino Acid	Glutamate Metabolism	53	NAMED	HBDWQSHEVMSFGY-SCQFTWEKSA-N	OC(C(O)=O)C[C@@H](C(O)=O)N	4-hydroxyglutamate	2485-33-8	388936	HMDB0001344	C03079	439902	Pos Early	M0100002544
gamma-carboxyglutamate	100002679	400	38754	156574	Amino Acid	Glutamate Metabolism	55	NAMED	UHBYWPGGCSDKFX-UHFFFAOYSA-N	OC(C(C(O)=O)CC(C(O)=O)N)=O	gamma-carboxyglutamate	56271-99-9	37241	HMDB0041900	NA	40772	Pos Early	M0100002679
nicotinamide N-oxide	100002763	400	39582	156587	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4335	NAMED	USSFUVKEHXDAPM-UHFFFAOYSA-N	O=C(C1=C[N+]([O-])=CC=C1)N	nicotinamide N-oxide	1986-81-8	65522	HMDB0002730	NA	72661	Pos Early	M0100002763
argininate*	100002769	400	57461	211115	Amino Acid	Urea cycle; Arginine and Proline Metabolism	529	NAMED	BMFMQGXDDJALKQ-BYPYZUCNSA-N	N=C(N)NCCC[C@H](O)C(O)=O	argininate*	157-07-3	140984	HMDB0003148	NA	160437	Pos Early	M0100002769
2-oxoarginine*	100002784	400	55072	208196	Amino Acid	Urea cycle; Arginine and Proline Metabolism	498	NAMED	ARBHXJXXVVHMET-UHFFFAOYSA-N	OC(C(CCC/N=C(N)/N)=O)=O	2-oxoarginine*	10/4/15	542	HMDB0004225	C03771	558	Pos Early	M0100002784
pimelate/3-methyladipate	100002909	400	36769	239666	Lipid	Fatty Acid, Dicarboxylate	1693	NAMED	NA	NA	pimelate/3-methyladipate	NA	NA	HMDB00857	C02656	385	Pos Early	M0100002909
1-methyl-5-imidazoleacetate	100002910	400	62946	220814	Amino Acid	Histidine Metabolism	94	NAMED	UJCGYTCAMOHYCG-UHFFFAOYSA-N	O=C(O)CC1=CN=CN1C	1-methyl-5-imidazoleacetate	4200-48-0	4954265	HMDB04988	NA	6451814	Pos Early	M0100002910
S-methylcysteine sulfoxide	100002927	400	43378	211502	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	464	NAMED	ZZLHPCSGGOGHFW-UHFFFAOYSA-N	NC(CS(C)=O)C(O)=O	S-methylcysteine sulfoxide	6853-87-8	74136	HMDB0029432	NA	82142	Pos Early	M0100002927
2-oxindole-3-acetate	100003109	400	40479	156745	Xenobiotics	Food Component/Plant	4803	NAMED	ILGMGHZPXRDCCS-UHFFFAOYSA-N	O=C(NC1=C2C=CC=C1)C2CC(O)=O	2-oxindole-3-acetate	2971-31-5	2338343	HMDB0035514	NA	3080590	Pos Early	M0100003109
N-methyl-GABA	100003152	400	39577	156583	Amino Acid	Glutamate Metabolism	61	NAMED	AOKCDAVWJLOAHG-UHFFFAOYSA-N	CNCCCC(O)=O	N-methyl-GABA	1119-48-8	63869	NA	C15987	70703	Pos Early	M0100003152
carboxyethyl-GABA	100003260	400	40007	161438	Amino Acid	Glutamate Metabolism	60	NAMED	SRGQUICKDUQCKO-UHFFFAOYSA-N	O=C(CCCNCCC(O)=O)O	carboxyethyl-GABA	3/2/86	2474	HMDB0002201	NA	2572	Pos Early	M0100003260
2-oxo-1-pyrrolidinepropionate	100003265	400	40452	156733	Xenobiotics	Chemical	6123	NAMED	XOMYTIUVNSWEAI-UHFFFAOYSA-N	O=C1N(CCC(O)=O)CCC1	2-oxo-1-pyrrolidinepropionate	77191-38-9	2398914	NA	NA	3146688	Pos Early	M0100003265
trimethylamine N-oxide	100003397	400	40406	156717	Lipid	Phospholipid Metabolism	2261	NAMED	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C[N+](C)([O-])C	trimethylamine N-oxide	1184-78-7	1113	HMDB0000925	C01104	1145	Pos Early	M0100003397
N6-methyllysine	100003415	400	62860	220638	Amino Acid	Lysine Metabolism	116	NAMED	PQNASZJZHFPQLE-LURJTMIESA-N	O=C([C@H](CCCCNC)N)O	N6-methyllysine	1188-07-4	144469	HMDB0002038	C02728	164795	Pos Early	M0100003415
imidazole propionate	100003434	400	40730	156802	Amino Acid	Histidine Metabolism	82	NAMED	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N	OC(CCC1=CN=CN1)=O	imidazole propionate	1074-59-5	63798	HMDB0002271	NA	70630	Pos Early	M0100003434
prolylglycine	100003674	400	40703	156791	Peptide	Dipeptide	963	NAMED	RNKSNIBMTUYWSH-YFKPBYRVSA-N	O=[C@]([C@H]1NCCC1)NCC(O)=O	prolylglycine	2578-57-6	4932143	HMDB0011178	NA	6426709	Pos Early	M0100003674
(R)-3-hydroxybutyrylcarnitine	100003926	400	43264	156990	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	1937	NAMED	UEFRDQSMQXDWTO-UHFFFAOYSA-N	CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O	(R)-3-hydroxybutyrylcarnitine	NA	NA	HMDB0013127	NA	53481617	Pos Early	M0100003926
N-acetylcarnosine	100004046	400	43488	157016	Amino Acid	Histidine Metabolism	88	NAMED	BKAYIFDRRZZKNF-VIFPVBQESA-N	OC([C@H](CC1=CN=CN1)NC(CCNC(C)=O)=O)=O	N-acetylcarnosine	56353-15-2	8079136	HMDB0012881	NA	9903482	Pos Early	M0100004046
histidine betaine (hercynine)*	100004059	400	62278	219251	Xenobiotics	Food Component/Plant	4953	NAMED	GPPYTCRVKHULJH-UHFFFAOYSA-N	C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C	histidine betaine (hercynine)*	534-30-5	2340795	HMDB0029422	NA	3083620	Pos Early	M0100004059
dimethyl sulfone	100004284	400	43424	157011	Xenobiotics	Chemical	6183	NAMED	HHVIBTZHLRERCL-UHFFFAOYSA-N	CS(C)(=O)=O	dimethyl sulfone	67-71-0	5978	HMDB0004983	C11142	6213	Pos Early	M0100004284
2-piperidinone	100004295	400	43400	157005	Xenobiotics	Food Component/Plant	4658	NAMED	XUWHAWMETYGRKB-UHFFFAOYSA-N	O=C1CCCCN1	2-piperidinone	675-20-7	12144	HMDB0011749	NA	12665	Pos Early	M0100004295
N-acetyl-1-methylhistidine*	100004299	400	43255	156987	Amino Acid	Histidine Metabolism	78	NAMED	GVRCKHXHWSYDEF-UHFFFAOYSA-N	OC(C(CC1=CN(C)C=N1)NC(C)=O)=O	N-acetyl-1-methylhistidine*	NA	NA	HMDB0240340	NA	53859791	Pos Early	M0100004299
indolin-2-one	100004318	400	43374	157003	Xenobiotics	Food Component/Plant	4960	NAMED	JYGFTBXVXVMTGB-UHFFFAOYSA-N	O=C1CC2=C(N1)C=CC=C2	indolin-2-one	59-48-3	284794	NA	C12312	321710	Pos Early	M0100004318
2-aminoheptanoate	100004542	400	43761	157045	Lipid	Fatty Acid, Amino	1768	NAMED	RDFMDVXONNIGBC-UHFFFAOYSA-N	OC(C(CCCCC)N([H])[H])=O	2-aminoheptanoate	1115-90-8	198338	HMDB0094649	NA	227939	Pos Early	M0100004542
methionine sulfone	100004635	400	44878	157087	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	445	NAMED	UCUNFLYVYCGDHP-UHFFFAOYSA-N	O=S(C)(CCC(N)C(O)=O)=O	methionine sulfone	820-10-0	63154	HMDB0062174	NA	69961	Pos Early	M0100004635
1-methylhypoxanthine	100004644	400	57771	213819	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4156	NAMED	KIQMCGMHGVXDFW-UHFFFAOYSA-N	CN1C=NC2=C(C1=O)NC=N2	1-methylhypoxanthine	1125-39-9	63930	HMDB0013141	NA	70765	Pos Early	M0100004644
fructosyllysine	100005373	400	46227	221883	Amino Acid	Lysine Metabolism	123	NAMED	BFSYFTQDGRDJNV-QCNRFFRDSA-N	OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O	fructosyllysine	21291-40-7	110281	HMDB0034879	NA	9839580	Pos Early	M0100005373
N-acetylglucosamine/N-acetylgalactosamine	100006435	400	46539	166536	Carbohydrate	Aminosugar Metabolism	1451	NAMED	OVRNDRQMDRJTHS-FMDGEEDCSA-N	O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O	N-acetylglucosamine/N-acetylgalactosamine	NA	NA	HMDB0000212,HMDB0000215	C01074	43,917,484,265	Pos Early	M0100006435
maleoylcarnitine	100006629	400	52923	166182	Xenobiotics	Drug - Other	6024	NAMED	QMRSJQVUNCCUCI-PLNGDYQASA-N	[O-]C(CC(OC(/C=CC(O)=O)=O)C[N+](C)(C)C)=O	maleoylcarnitine	NA	NA	NA	NA	NA	Pos Early	M0100006629
thioproline	100009232	400	53231	179281	Xenobiotics	Chemical	6270	NAMED	DZLNHFMRPBPULJ-VKHMYHEASA-N	O=C(O)[C@]1(NCSC1)[H]	thioproline	34592-47-4	84120	HMDB0062164	NA	93176	Pos Early	M0100009232
2-methylserine	100009246	400	53229	179277	Amino Acid	Glycine, Serine and Threonine Metabolism	16	NAMED	CDUUKBXTEOFITR-UHFFFAOYSA-N	OCC(N)(C)C(O)=O	2-methylserine	NA	85112	NA	C02115	94309	Pos Early	M0100009246
(S)-3-hydroxybutyrylcarnitine	100009271	400	52984	166220	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	1938	NAMED	UEFRDQSMQXDWTO-UHFFFAOYSA-N	CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O	(S)-3-hydroxybutyrylcarnitine	NA	NA	HMDB0013127	NA	71464477	Pos Early	M0100009271
gamma-glutamyl-alpha-lysine	100010901	400	55015	208464	Peptide	Gamma-glutamyl Amino Acid	656	NAMED	LNLLNTMHVMIMOG-YUMQZZPRSA-N	O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O	gamma-glutamyl-alpha-lysine	NA	58747	NA	NA	65254	Pos Early	M0100010901
cefazolin	100015895	400	57693	213113	Xenobiotics	Drug - Antibiotic	5496	NAMED	MLYYVTUWGNIJIB-BXKDBHETSA-N	Cc1sc(SCC2=C(C(O)=O)N3[C@H](SC2)[C@H](NC(Cn4nnnc4)=O)C3=O)nn1	cefazolin	27614-46-1	30723	HMDB0015422	D02299,C06880	33255	Pos Early	M0100015895
N,N,N-trimethyl-5-aminovalerate	100015962	400	57687	213101	Amino Acid	Lysine Metabolism	140	NAMED	CDLVFVFTRQPQFU-UHFFFAOYSA-N	C[N+](C)(C)CCCCC([O-])=O	N,N,N-trimethyl-5-aminovalerate	NA	34236878	NA	NA	14274897	Pos Early	M0100015962
(N(1) + N(8))-acetylspermidine	100016038	400	57814	213597	Amino Acid	Polyamine Metabolism	558	NAMED	MQTAVJHICJWXBR-UHFFFAOYSA-N	CC(NCCCNCCCCN)=O	(N(1) + N(8))-acetylspermidine	NA	NA	HMDB0002189,HMDB0001276	C01029,C00612	496,123,689	Pos Early	M0100016038
isocaproylcarnitine	100016063	400	61779	218152	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	1860	NAMED	GCKJJXWIYAKHOA-LLVKDONJSA-N	CC(CCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O)C	isocaproylcarnitine	NA	NA	NA	NA	NA	Pos Early	M0100016063
hydroxyasparagine**	100020205	400	62060	218876	Amino Acid	Alanine and Aspartate Metabolism	43	NAMED	ZBYVTTSIVDYQSO-REOHCLBHSA-N	O=C(O)[C@@H](N)CC(NO)=O	hydroxyasparagine**	NA	88149	HMDB32332	C20631	15991574	Pos Early	M0100020205
N,N,N-trimethyl-alanylproline betaine (TMAP)	100020217	400	62947	220818	Amino Acid	Urea cycle; Arginine and Proline Metabolism	526	NAMED	KXONJPJIFNGMCN-UHFFFAOYSA-N	O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O	N,N,N-trimethyl-alanylproline betaine (TMAP)	NA	NA	HMDB0240365	NA	NA	Pos Early	M0100020217
gamma-glutamylcitrulline*	100020241	400	62104	218950	Peptide	Gamma-glutamyl Amino Acid	665	NAMED	SCTJBDDLOROJJM-UHFFFAOYSA-N	NC(C(O)=O)CCC(NC(CCCNC(N)=O)C(O)=O)=O	gamma-glutamylcitrulline*	NA	NA	NA	NA	NA	Pos Early	M0100020241
3-amino-2-piperidone	100020361	400	62853	220624	Amino Acid	Urea cycle; Arginine and Proline Metabolism	496	NAMED	YCCMTCQQDULIFE-UHFFFAOYSA-N	NC1CCCNC1=O	3-amino-2-piperidone	1892-22-4	4371576	HMDB0000323	NA	5200225	Pos Early	M0100020361
N,N-dimethylalanine	100020371	400	63151	221884	Amino Acid	Alanine and Aspartate Metabolism	33	NAMED	QCYOIFVBYZNUNW-BYPYZUCNSA-N	C[C@@](C(O)=O)(N(C)C)[H]	N,N-dimethylalanine	2812-31-9	4589713	NA	NA	5488191	Pos Early	M0100020371
N6,N6-dimethyllysine	100020417	400	62862	220645	Amino Acid	Lysine Metabolism	117	NAMED	XXEWFEBMSGLYBY-ZETCQYMHSA-N	OC([C@@H](N)CCCCN(C)C)=O	N6,N6-dimethyllysine	2259-86-1	167778	HMDB0013287	C05545	193344	Pos Early	M0100020417
indoleacetoylcarnitine*	100020479	400	62279	219252	Amino Acid	Tryptophan Metabolism	324	NAMED	PBMNAYVZYLZVKC-UHFFFAOYSA-N	O=C(OC(C[N+](C)(C)C)CC([O-])=O)CC1=CNC2=CC=CC=C12	indoleacetoylcarnitine*	NA	NA	NA	NA	NA	Pos Early	M0100020479
N-acetyl-isoputreanine	100020487	400	62309	219289	Amino Acid	Polyamine Metabolism	552	NAMED	YGIAGXACEXFIDU-UHFFFAOYSA-N	O=C(C)NCCCNCCCC(O)=O	N-acetyl-isoputreanine	NA	NA	NA	NA	131802901	Pos Early	M0100020487
N-acetylhomocitrulline	100020513	400	62707	220221	Amino Acid	Urea cycle; Arginine and Proline Metabolism	532	NAMED	NUZAZRCJSJHGCC-ZETCQYMHSA-N	OC([C@H](CCCCNC(N)=O)NC(C)=O)=O	N-acetylhomocitrulline	NA	NA	NA	NA	NA	Pos Early	M0100020513
3-hydroxyhexanoylcarnitine (1)	100020825	400	62557	219908	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	1939	NAMED	VYEONLJQPYRKAN-UHFFFAOYSA-N	C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O	3-hydroxyhexanoylcarnitine (1)	NA	NA	NA	NA	NA	Pos Early	M0100020825
picolinoylglycine	100021198	400	63057	221669	Lipid	Fatty Acid Metabolism (Acyl Glycine)	1855	NAMED	MNYZGNSHBPLAFN-UHFFFAOYSA-N	O=C(C1=CC=CC=N1)N([H])CC(O)=O	picolinoylglycine	5616-29-5	9963296	HMDB0059766	NA	11788622	Pos Early	M0100021198
leucylhydroxyproline*	100021261	400	63052	221645	Peptide	Dipeptide Derivative	669	NAMED	JCCZCUUYYHWRGX-UHFFFAOYSA-N	NC(CC(C)C)C(N1C(C(O)=O)CC(O)C1)=O	leucylhydroxyproline*	NA	20170035	HMDB0028930	NA	20847829	Pos Early	M0100021261
isoleucylhydroxyproline*	100021262	400	63051	221644	Peptide	Dipeptide Derivative	668	NAMED	IFZSZULHIWFRSB-UHFFFAOYSA-N	NC(C(C)CC)C(N1C(C(O)=O)CC(O)C1)=O	isoleucylhydroxyproline*	NA	35032815	HMDB0028908	NA	61158802	Pos Early	M0100021262
6-acetylglucose	100021273	400	63273	222220	Xenobiotics	Chemical	6286	NAMED	VFPUCPVAZOMVLI-LXGUWJNJSA-N	CC(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)=O	6-acetylglucose	7286-45-5	18560223	NA	NA	NA	Pos Early	M0100021273
1-methyl-5-imidazolelactate	100021478	400	64596	238817	Amino Acid	Histidine Metabolism	95	NAMED	MXETUSMIYKMMAT-UHFFFAOYSA-N	CN1C=NC=C1CC(O)C(O)=O	1-methyl-5-imidazolelactate	2022510-60-5	65563369	NA	NA	NA	Pos Early	M0100021478
N,N-dimethylvaline	100021536	400	63728	223249	Amino Acid	Leucine, Isoleucine and Valine Metabolism	438	NAMED	APGLTERDKORUHK-LURJTMIESA-N	CC([C@H](N(C)C)C(O)=O)C	N,N-dimethylvaline	2812-32-0	9183230	NA	NA	11008044	Pos Early	M0100021536
N,N-dimethyl-pro-pro	100022041	400	64571	238237	Peptide	Modified Peptides	1236	NAMED	VOWFCBSRZKGKTF-UHFFFAOYSA-N	O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C	N,N-dimethyl-pro-pro	NA	NA	NA	NA	NA	Pos Early	M0100022041
oxindolylalanine	100022120	400	64568	238235	Amino Acid	Tryptophan Metabolism	268	NAMED	YLEQTOAIAOPFBY-UHFFFAOYSA-N	OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O	oxindolylalanine	NA	NA	NA	NA	20977764	Pos Early	M0100022120
METABOLITES_END
#END