#METABOLOMICS WORKBENCH Javier_Munoz_Briones_24_20230930_161810 DATATRACK_ID:4352 STUDY_ID:ST002908 ANALYSIS_ID:AN004771 PROJECT_ID:PR001808
VERSION             	1
CREATED_ON             	October 3, 2023, 9:44 am
#PROJECT
PR:PROJECT_TITLE                 	Rumenomics: Evaluation of rumen metabolites content on phenotypical features of
PR:PROJECT_TITLE                 	sheep
PR:PROJECT_TYPE                  	Ultrahigh Performance Liquid Chromatography-Tandem Mass Spectroscopy
PR:PROJECT_TYPE                  	(UPLC-MS/MS)
PR:PROJECT_SUMMARY               	Study the link between the gut microbiome and glycosaminoglycan (GAG) production
PR:PROJECT_SUMMARY               	and turnover in synovial joint tissues using cell culture, tissue biomechanics,
PR:PROJECT_SUMMARY               	and studies in mice and sheep. Gut-Joint Axis. Here we evaluate the functional
PR:PROJECT_SUMMARY               	linkages between 510 metabolites collected from rumen compartment in sheep and
PR:PROJECT_SUMMARY               	identified from Metabolomics with phenotypic features such as weight, sex, age
PR:PROJECT_SUMMARY               	and breed. The associations between metabolites and phenotypic features were
PR:PROJECT_SUMMARY               	established by principal component analysis, partial least squares regression,
PR:PROJECT_SUMMARY               	univariate linear modeling and multiple hypothesis testing. With these results,
PR:PROJECT_SUMMARY               	we extract association insights that reveal the most influential metabolites per
PR:PROJECT_SUMMARY               	each phenotypic feature.
PR:INSTITUTE                     	Purdue University
PR:DEPARTMENT                    	Biomedical Engineering - Veterinary Clinical Sciences
PR:LAST_NAME                     	Munoz-Briones
PR:FIRST_NAME                    	Javier
PR:ADDRESS                       	610 Purdue Mall, West Lafayette, IN 47907
PR:EMAIL                         	munoz99@purdue.edu
PR:PHONE                         	7657469102
PR:FUNDING_SOURCE                	DARPA
PR:CONTRIBUTORS                  	Smrutiti Jena, Brendan Ball, Tim Lescun, Deva Chan, Doug Brubaker, Javier Munoz
PR:CONTRIBUTORS                  	Briones
#STUDY
ST:STUDY_TITLE                   	Rumenomics: Evaluation of rumen metabolites content on phenotypical features of
ST:STUDY_TITLE                   	sheep
ST:STUDY_SUMMARY                 	Study the link between the gut microbiome and glycosaminoglycan (GAG) production
ST:STUDY_SUMMARY                 	and turnover in synovial joint tissues using cell culture, tissue biomechanics,
ST:STUDY_SUMMARY                 	and studies in mice and sheep. Gut-Joint Axis. Here we evaluate the functional
ST:STUDY_SUMMARY                 	linkages between 510 metabolites collected from rumen compartment in sheep and
ST:STUDY_SUMMARY                 	identified from Metabolomics with phenotypic features such as weight, sex, age
ST:STUDY_SUMMARY                 	and breed. The associations between metabolites and phenotypic features were
ST:STUDY_SUMMARY                 	established by principal component analysis, partial least squares regression,
ST:STUDY_SUMMARY                 	univariate linear modeling and multiple hypothesis testing. With these results,
ST:STUDY_SUMMARY                 	we extract association insights that reveal the most influential metabolites per
ST:STUDY_SUMMARY                 	each phenotypic feature.
ST:INSTITUTE                     	Purdue University
ST:DEPARTMENT                    	Biomedical Engineering-Veterinary Clinical Sciences
ST:LAST_NAME                     	Munoz-Briones
ST:FIRST_NAME                    	Javier
ST:ADDRESS                       	610 Purdue Mall, West Lafayette, IN 47907
ST:EMAIL                         	munoz99@purdue.edu
ST:PHONE                         	7657469102
ST:TOTAL_SUBJECTS                	16
ST:NUM_MALES                     	9
ST:NUM_FEMALES                   	7
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Ovis aries
SU:TAXONOMY_ID                   	9940
SU:AGE_OR_AGE_RANGE              	8-61
SU:WEIGHT_OR_WEIGHT_RANGE        	44-95
SU:GENDER                        	Male and female
SU:ANIMAL_ANIMAL_SUPPLIER        	West Lafayette, Indiana, United States
SU:ANIMAL_HOUSING                	West Lafayette, Indiana, United States
SU:ANIMAL_FEED                   	Aad libitum hay (75% grass, 25% alfalfa)
SU:ANIMAL_WATER                  	Free access to water
#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           	PURD-00075	B1S5	Sex:Female | Breed:Hampshire	Tag=1981; Weight=73; Age=37
SUBJECT_SAMPLE_FACTORS           	PURD-00078	B1S9	Sex:Female | Breed:Cross.bred	Tag=1662; Weight=75; Age=61
SUBJECT_SAMPLE_FACTORS           	PURD-00081	B1S12	Sex:Female | Breed:Dorset	Tag=13402; Weight=53; Age=49
SUBJECT_SAMPLE_FACTORS           	PURD-00084	B1S13	Sex:Female | Breed:Cross.bred	Tag=1822; Weight=64; Age=61
SUBJECT_SAMPLE_FACTORS           	PURD-00087	B3S2	Sex:Male | Breed:Cross.bred	Tag=1194; Weight=66; Age=8
SUBJECT_SAMPLE_FACTORS           	PURD-00090	B3S4	Sex:Male | Breed:Cross.bred	Tag=1117; Weight=44; Age=25
SUBJECT_SAMPLE_FACTORS           	PURD-00093	B3S6	Sex:Male | Breed:Cross.bred	Tag=1107; Weight=57; Age=8
SUBJECT_SAMPLE_FACTORS           	PURD-00096	B3S8	Sex:Male | Breed:Cross.bred	Tag=20241; Weight=95; Age=37
SUBJECT_SAMPLE_FACTORS           	PURD-00117	B3S7	Sex:Male | Breed:Cross.bred	Tag=1110; Weight=52; Age=25
SUBJECT_SAMPLE_FACTORS           	PURD-00120	B3S9	Sex:Male | Breed:Cross.bred	Tag=LO406; Weight=90; Age=49
SUBJECT_SAMPLE_FACTORS           	PURD-00099	B1S2	Sex:Female | Breed:Hampshire	Tag=1958; Weight=64; Age=37
SUBJECT_SAMPLE_FACTORS           	PURD-00102	B1S8	Sex:Female | Breed:Cross.bred	Tag=2476; Weight=66; Age=25
SUBJECT_SAMPLE_FACTORS           	PURD-00105	B1S10	Sex:Female | Breed:Ramboilette	Tag=2476; Weight=67; Age=61
SUBJECT_SAMPLE_FACTORS           	PURD-00108	B3S1	Sex:Male | Breed:Cross.bred	Tag=1154; Weight=40; Age=49
SUBJECT_SAMPLE_FACTORS           	PURD-00111	B3S3	Sex:Male | Breed:Dorset	Tag=1103; Weight=58; Age=8
SUBJECT_SAMPLE_FACTORS           	PURD-00114	B3S5	Sex:Male | Breed:Dorset	Tag=1112; Weight=47; Age=49
#COLLECTION
CO:COLLECTION_SUMMARY            	Rumenomics. Rumen fluid was collected post morten in a necropsy laboratory from
CO:COLLECTION_SUMMARY            	rumen. Samples were filtered using cheese cloth and were transported at 4°C at
CO:COLLECTION_SUMMARY            	the laboratory to be preprocessed. Samples were centrifuged at 25000 rpm for 15
CO:COLLECTION_SUMMARY            	min, then syringe filters 0.45 um pore size were used to remove solids and
CO:COLLECTION_SUMMARY            	storage at 20 °C while they were sent to Metabolon.
CO:SAMPLE_TYPE                   	Sheep Rumen Fluid
CO:COLLECTION_LOCATION           	West Lafayette, Indiana, United States
CO:COLLECTION_FREQUENCY          	One-time
CO:COLLECTION_DURATION           	10 minutes
CO:COLLECTION_TUBE_TEMP          	-80°C
#TREATMENT
TR:TREATMENT_SUMMARY             	Sheep were healthy by their age and weight. They were not under treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	: Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
#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)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Batch normalized peak area
MS_METABOLITE_DATA_START
Samples	B1S5	B1S9	B1S12	B1S13	B3S2	B3S4	B3S6	B3S8	B3S7	B3S9	B1S2	B1S8	B1S10	B3S1	B3S3	B3S5
Factors	Sex:Female | Breed:Hampshire	Sex:Female | Breed:Cross.bred	Sex:Female | Breed:Dorset	Sex:Female | Breed:Cross.bred	Sex:Male | Breed:Cross.bred	Sex:Male | Breed:Cross.bred	Sex:Male | Breed:Cross.bred	Sex:Male | Breed:Cross.bred	Sex:Male | Breed:Cross.bred	Sex:Male | Breed:Cross.bred	Sex:Female | Breed:Hampshire	Sex:Female | Breed:Cross.bred	Sex:Female | Breed:Ramboilette	Sex:Male | Breed:Cross.bred	Sex:Male | Breed:Dorset	Sex:Male | Breed:Dorset
S-1-pyrroline-5-carboxylate	0.971466277	0.956246819	1.688962729	1.577511085	0.840926699	0.635663552	0.816713776	0.677463087	0.687624275	0.78746085	0.619130249	1.106720885	1.188216381	1.970536767	0.771421983	1.435439394
1,3-diaminopropane	0.564076047	0.858442165	0.870041472	0.756491797	0.468829468	2.345103704	1.417626826	1.967154516	1.223459735	3.038221593	0.405850104	0.706015302	1.161886218	0.589255258	1.225096293	1.131502343
putrescine	0.51015036	0.760156128	0.627606101	0.780030745	1.250834813	2.094540165	3.000585784	4.206936324	3.44767728	4.068064327	0.621912264	0.497536586	0.544909435	0.356709973	4.346958524	2.076381613
spermidine	0.671724601	1.086332141	0.508357315	1.036433091	1.894690577	1.898715212	2.589783693	0.865430435	1.659791408	0.880132627	0.562671226	0.87944873	0.642073513	0.662214281	2.425539015	1.944118779
1-methyladenine	0.729374832	0.717570349	0.508980675	0.579376745	4.511528608	2.365284256	2.727864167	5.271953426	3.387228627	4.612355881	0.144467889	0.09808671	1.059366928	0.414381172	5.455044562	0.75845901
1-methylnicotinamide	0.142038791	0.178827576	0.142038791	0.142038791	1.036088726	0.142038791	1.216245021	1.576309454	0.456409151	0.347403731	0.142038791	0.142038791	0.142038791	0.142038791	0.142038791	0.150900542
cytidine 2',3'-cyclic monophosphate	1.438671796	1.27681588	0.460395539	0.3369727	0.363507666	0.3369727	0.3369727	6.705024141	0.3369727	18.65055176	0.744576152	2.646943584	0.339656627	1.03837165	0.374468294	0.902718043
5,6-dihydrothymine	0.205873236	0.183977162	0.128870795	0.153259005	5.277011158	0.395402408	1.066190034	6.346805568	0.700836278	2.108899481	0.185083458	0.146847824	0.132073324	0.676757514	2.566794065	0.318849727
N('1)-acetylspermidine	0.777412651	0.916988977	0.249369655	0.362658055	1.143307844	1.942719831	2.106861555	3.582001334	3.072964917	4.239069862	0.734408391	0.736263593	0.157317489	0.756132056	2.180303607	1.07284921
N6,N6,N6-trimethyllysine	0.46924139	0.675272623	0.545560211	0.354323761	1.625342411	2.417760953	3.14839647	3.254437942	5.471379135	2.422285854	0.160602663	0.384654486	0.562120573	0.25873958	3.796415479	1.323258797
N-acetylputrescine	0.697243579	0.72281743	0.739856368	0.608699657	1.256111364	1.282151252	1.580901627	3.357790891	1.305558431	3.818055742	0.441168315	0.473727231	0.472662481	0.563208216	1.942988865	2.243043495
2'-deoxyadenosine	3.999875573	3.039645438	1.059909934	0.995908409	0.284533242	0.25195895	0.399495996	2.017653314	0.257572491	1.057366914	5.40555393	3.746338234	0.896350906	0.514246481	0.117934477	2.914811806
arginine	0.643738997	1.386349997	1.444332039	0.409675096	1.008526797	0.986335986	1.167955054	4.74680234	1.640238374	10.17251765	0.859706494	0.838349313	0.69008722	0.281763122	1.431245759	0.530652194
aspartate	0.563119352	0.58384045	0.80364328	0.471782682	1.216018253	1.580778853	2.447235097	1.308748353	2.656808772	1.241998843	0.220415627	0.356217554	0.772258409	0.50421597	2.003045135	1.306491607
beta-alanine	0.298835745	0.499109091	0.416057632	0.405372588	1.301483083	3.042338693	1.98894446	3.35016171	3.053017975	3.91597345	0.312608652	0.330970192	0.438963558	0.94658145	3.725297939	1.014656262
phosphocholine	0.117993769	0.551962694	0.217999451	0.657230115	2.52853514	1.551117575	1.83520674	1.234576588	0.881274763	0.926425125	0.117993769	0.117993769	0.241679694	0.117993769	3.718406293	0.416730443
creatinine	0.030175594	0.018846865	0.024326756	0.051019417	2.416814088	4.532542109	0.973539792	4.850942637	3.844814636	11.47711579	0.030433866	0.369333729	0.079015927	1.156562567	7.274962414	0.740536206
CMP	1.080533652	0.906911442	0.683374019	0.683374019	0.719875739	0.683374019	0.683374019	0.683374019	0.683374019	1.636621922	0.905721127	2.111140381	0.683374019	0.741262398	1.40892815	0.735833777
dCMP	2.901983133	4.474887201	1.04819529	0.250533792	0.148096575	0.942081722	0.257538703	3.015582269	0.141394734	2.044379344	2.736143938	9.068478834	0.641726787	0.194725931	1.025052988	0.659444657
gamma-glutamylglutamate	0.804601015	0.834536917	1.044353128	0.999077096	0.888443499	1.078987118	1.325742102	1.181337348	1.444882207	1.081624051	0.701163588	0.799572559	0.997236187	0.392199948	1.163586765	0.730365041
glycine	0.385078423	0.44781472	0.887526636	0.63195623	1.39553031	1.546176477	2.383085557	1.57744401	2.883246049	1.737399297	0.206798272	0.273034758	0.561799509	0.488238099	2.075064567	1.122495155
histamine	0.578412546	1.078952488	0.564330464	0.417616975	0.909854678	1.738012549	2.504447799	3.349309474	2.574390263	3.845850392	0.267480878	0.393393327	0.449563106	0.353506326	2.079966876	1.503295096
isoleucine	0.623728757	0.714025123	0.956224526	0.738571178	1.435048667	1.438042398	2.103388264	1.712607412	1.824068898	1.035619859	0.233474096	0.328239192	0.71113429	0.534932627	1.516059838	1.276455287
citrulline	0.761148662	0.607677972	0.94988295	0.681182477	1.094854907	1.217573429	1.61308588	0.783868546	1.435711031	1.079440189	0.411147217	0.701753426	0.773311657	1.022885302	1.25807785	1.648699724
saccharopine	0.046340122	0.134373408	0.034222684	0.04248688	0.412646962	2.035651129	2.471894405	1.282483743	1.971936838	1.075693772	0.043259379	0.03552981	0.035201837	0.483706769	1.739252311	1.503401612
leucine	0.4575962	0.509694106	0.835720739	0.620718706	1.446040201	1.584848591	2.090163023	1.722190247	1.931856574	1.572447085	0.166755748	0.283120867	0.5767009	0.477969778	1.748013266	1.168911117
lysine	0.426148083	0.571976204	0.79869724	0.592367495	1.589516031	1.81332162	2.063551572	1.386859133	2.452500594	1.886432559	0.220436246	0.3925664	0.632957549	0.583951135	2.164946856	1.210025941
ornithine	0.333042322	0.392082472	1.26332887	1.14658463	0.976345129	1.06426905	1.204649019	3.689156626	2.039435901	3.490103462	0.169665822	0.311177124	0.600742959	0.705553823	1.017866513	0.841121223
phenylalanine	0.490266326	0.528235263	0.904853368	0.519740095	1.265324981	1.546247874	2.067699305	1.397779116	2.119578402	1.415176939	0.160787359	0.287193944	0.616377529	0.45322454	1.723320405	1.104140714
phosphate	1.001059784	1.072501933	0.97554197	1.179158923	1.095899918	0.987694929	1.145159028	0.903822088	0.799656016	1.055805585	1.048790864	0.994796696	0.961744051	0.893925404	0.812512389	1.066510548
proline	0.410602467	0.670354559	1.100072175	0.700735193	2.514313223	3.712810319	4.52916765	1.236412858	4.70194804	0.921886129	0.231178331	0.369534796	0.870617485	0.548212205	4.789028621	1.552248115
pyridoxal	0.74688059	0.996373889	1.111851586	1.01022802	0.961293635	1.111989382	2.260554177	1.561026192	2.318426342	1.659509656	0.535043306	0.960687141	0.745482006	0.486352423	1.164845378	0.741314166
pyridoxamine phosphate	1.191343043	1.092845714	2.20638985	1.301847094	0.560919075	0.760644426	1.174869872	0.610106005	1.398391877	0.730922657	1.080065152	1.184776171	0.495312095	0.449161661	1.010141036	0.781118881
riboflavin (vitamin B2)	0.421516198	0.644741974	1.184955066	1.032579715	0.923916147	1.175605189	2.310267209	1.854274298	2.407984386	2.506714927	0.368856981	0.392178	0.756304297	0.292629724	1.207637812	0.767164479
serine	0.492848324	0.599033156	0.90367481	0.580521985	1.406031435	1.536548333	2.132264651	1.297858092	2.294832009	1.619277458	0.196855174	0.311774885	0.635425327	0.405599512	1.712118173	1.106616454
serotonin	0.467034436	0.467034436	0.467034436	0.467034436	1.218387042	0.530746339	0.689753823	1.798058453	0.63864456	2.183937489	0.467034436	0.467034436	0.467034436	0.467034436	1.023090159	0.467034436
spermine	1.284718521	1.507880615	0.06669275	0.365447398	1.334859942	1.11115081	0.911835373	0.617177491	1.061167092	1.355644195	0.253162212	0.33558475	0.225241755	0.056256714	1.584065483	1.695694158
taurine	0.060136485	0.010970494	0.02085923	0.032904354	2.39850118	6.697341019	3.221388847	3.02965689	3.061203471	10.43011333	0.021149577	0.130312348	0.097548051	0.637730313	5.146070364	1.383095734
trans-urocanate	0.61015019	0.471562724	2.466634754	1.832643635	1.250839363	1.558721319	1.969243972	0.213548381	3.543761624	0.292914633	0.267152896	0.439348945	1.570421908	0.228617429	1.701861991	0.755780139
glutamate	0.678207498	0.71610766	0.789995021	0.58144798	1.644899716	2.450141516	2.236849541	1.967055877	2.353876462	2.356135291	0.351507432	0.494457525	0.768665374	0.859143028	2.767780152	1.154705283
glutamine	1.006791745	0.98033574	1.282202791	0.652482325	2.101946602	0.658717186	2.443868765	1.530839381	3.491492007	0.963191703	0.459912816	0.876076017	1.543298818	0.349793896	1.832988891	0.951093716
threonine	0.538119005	0.653153044	0.717959778	0.523593093	1.898281294	1.747818762	2.829547138	2.65929357	3.114722588	2.025166759	0.230487428	0.33021956	0.59960668	0.450622688	2.720198188	1.301250928
tryptophan	0.56852191	0.69393919	1.216393824	0.68107739	1.933584571	2.674101415	2.597990533	2.016592459	3.369127548	2.545691584	0.292932319	0.507231157	0.770681229	0.58582786	2.309580294	0.653857514
nicotinate	0.643212345	0.943389938	0.559962154	0.823340135	1.083564163	1.480903795	2.065959619	1.919199556	2.853597822	3.598362125	0.50940533	0.662111032	0.523623252	0.570950788	1.596071382	1.618579769
pyridoxamine	0.696786861	0.98047421	0.431306433	0.54199365	1.033007596	1.336726586	0.768862737	2.368921834	1.421557143	3.05431854	0.459099708	1.02764921	0.401757803	0.574559835	1.523468595	1.018805493
adenosine	4.082483029	4.403026398	0.308130903	0.640510505	0.568753573	0.515149237	0.087761883	9.241346604	0.17809814	10.14107125	2.87009677	4.655880914	0.624774996	0.985878183	0.163787964	1.947751691
betaine	0.732691682	1.096762022	0.882813445	0.638912478	1.210240209	1.322710206	1.362020123	3.889738419	1.451122427	3.13351372	0.888659007	1.064231188	0.672975261	0.878190837	1.207637556	1.084341824
cysteine	0.977910645	1.026766278	0.866911594	0.556978495	1.756405913	1.825559345	0.638881756	1.4354104	0.838834763	2.035491044	0.915057764	1.775296827	0.734453243	0.390674208	2.479018936	1.493163609
dimethylglycine	0.740731364	1.206789396	0.519098319	0.390215124	0.387912852	8.575794787	0.755540761	3.511326622	2.629316418	5.117086495	0.452481949	0.745127012	0.783693124	1.784602806	32.24883548	2.419630233
alanine	0.372057252	0.510966773	0.950576055	0.739284792	1.447204768	1.691582296	2.806645039	3.04723574	2.708403907	2.371430339	0.240214593	0.308800602	0.595884643	0.597280608	2.440307633	1.045154246
tyrosine	0.548340195	0.624010484	1.126038184	0.569667674	1.517227147	1.383800645	2.040474557	1.229624162	2.412722677	1.498695301	0.132009932	0.365499206	0.749712256	0.482844952	1.506089754	1.215729401
cytidine	2.10568701	2.49538137	0.40416278	0.773327876	0.371119704	0.855356548	0.258547183	1.278042483	0.246910208	1.98941347	3.261023814	3.984717805	0.622584454	3.103071263	0.398356665	1.132012786
thiamin (vitamin B1)	0.502249723	1.005788927	0.535178699	0.469038298	0.195003477	0.195003477	0.195003477	8.770888385	21.09419777	25.0115272	0.195003477	1.612157777	0.223895743	0.195003477	0.195003477	0.195003477
adenine	1.860932256	2.564131398	0.42093286	0.487218229	0.137906965	0.20156482	0.495075175	2.097713678	0.204205707	2.341264193	1.975126281	2.403433174	0.678514827	1.636048256	0.098142581	1.29607909
cytosine	0.364499989	1.283567109	2.783120478	1.462013492	2.356828134	0.819313781	0.797783114	0.847831901	3.331562804	0.603341798	0.376679199	0.719666033	0.973662504	1.045401583	2.190842822	1.189157792
asparagine	1.047405079	1.068441495	1.006496118	1.048849631	0.74754451	1.139405315	0.689230128	0.527004854	0.964623348	0.59643496	0.841761321	1.168122322	0.799705388	0.97158329	1.142079909	1.510890542
pyridoxine (vitamin B6)	0.999613723	0.99743674	0.81173465	0.91161992	2.246406527	1.849643828	4.216464824	1.823885414	3.68616932	0.599123332	0.487396675	1.50497907	0.666789324	0.880108025	3.521147968	0.873665089
hydroxyproline	0.494582885	0.456403053	0.382048444	0.530058624	2.154312994	1.168316266	1.355597775	2.384381262	1.847175862	1.202551324	0.448761096	0.426872772	0.557165363	1.162620709	2.711238755	0.894111795
picolinate	0.671020951	0.775432278	0.979069138	1.13670482	8.828704895	2.087808607	1.181163967	0.991573294	1.121620671	0.535389955	0.812092791	1.014679957	0.683757702	1.77687745	3.283824799	0.814111742
sarcosine	0.162700969	0.162700969	0.162700969	0.162700969	1.920451139	1.477003833	0.446385386	1.806191572	0.908732101	0.832094002	0.162700969	0.162700969	0.162700969	2.892604046	0.984554567	0.18728141
pipecolate	2.842874024	14.87034598	1.161873027	0.450607467	0.623494992	1.038126168	0.897623409	0.801460517	1.088618734	0.821084358	1.147984438	0.564234899	2.307157911	0.588694484	1.044883235	0.943230974
5-methylcytosine	0.296117442	0.296117442	1.088986968	1.486370168	1.083095679	0.973393955	0.465063593	1.230217959	1.533686607	0.296117442	0.296117442	0.505685352	0.888703491	0.322291983	1.779479076	0.386065934
3-ureidopropionate	0.534002933	0.971624329	0.092060468	0.176110837	2.039122193	2.263775526	2.492194606	1.288076439	1.03559915	0.168723901	0.078660948	0.126489776	0.855411816	1.505531171	4.121598025	1.691809702
tryptamine	0.552963451	0.598498518	0.607859839	1.124290607	0.94176977	2.143589013	3.020292742	1.317433559	1.672860494	1.057831691	0.269342539	0.481593363	0.483478787	0.301599834	3.448598047	3.612945803
guanosine	1.949123792	3.428582851	0.267723494	0.314582888	1.055279792	0.230364853	0.065402597	4.939704873	0.061298472	7.08515091	2.725148611	3.21787483	0.188333581	1.894415694	0.313392739	0.983764907
gamma-glutamyltyrosine	0.694468512	0.498398161	2.62850781	1.11938916	1.190017315	1.098417321	1.905330166	0.711542823	1.89789859	1.007543579	0.153051736	0.311367565	1.189033247	0.124706787	0.98905128	0.548778615
N-acetylcysteine	0.933081867	0.715314614	0.98037438	0.48992332	0.760867163	1.156794091	0.636912494	0.764600812	0.978747181	1.766195309	0.905675462	1.000341678	1.165396933	3.654703428	1.246285521	2.535296572
3-aminoisobutyrate	0.27355804	0.388986329	0.19167673	0.521076857	1.275498842	4.807845401	3.69542492	5.929531666	5.018843734	6.252898981	0.162715107	0.158945595	0.358690408	0.885925177	4.643013614	1.060684286
tyramine	0.573015945	0.504219412	0.529726508	0.388612522	1.213334137	6.407630395	4.670889981	1.27777644	3.539138176	2.664745118	0.392802596	0.463763669	0.479843357	0.763008603	12.61448621	2.215545569
urate	1.377721277	1.668439605	0.98405573	0.682162058	0.980380965	4.588242851	1.466815488	0.252772797	0.675154153	0.285793673	0.692485211	0.783977148	0.982092422	1.746130963	1.776689409	1.367272251
gamma-glutamylglutamine	1.157567821	1.379667301	2.74988998	1.250189054	0.683761467	0.540326448	0.74040225	0.350674218	1.592516153	1.178810136	0.554538286	0.901618231	2.764868812	0.324314421	0.477984405	0.799284738
N(1)-acetylspermine	0.381131788	0.785195249	0.02123249	0.107028196	1.59370871	1.271249621	2.152903386	5.611955357	4.821205656	16.12425089	0.202954043	0.131563856	0.02123249	0.057387647	3.083506137	0.957899024
phenethylamine	0.436269671	0.3559849	0.227886924	0.664754003	1.591889693	3.66856112	3.964575112	3.6675243	2.652994387	5.944156239	0.47542013	0.525444108	0.962459192	0.238446675	23.65520736	1.066650168
N-acetylglucosaminylasparagine	0.574613457	1.007105406	0.39797233	0.332719253	0.45924927	0.821864477	0.500153186	3.283947347	1.051030224	4.063139249	0.332719253	0.471734236	1.056962322	0.332719253	1.357626305	0.44802725
creatine	0.009153821	0.004899733	0.014550542	0.003098304	2.648772822	4.052951529	1.353196734	4.128917806	3.44783224	9.196863371	0.011218723	0.158677533	0.005716441	0.718596046	5.82579543	1.303083093
1-methyladenosine	0.094486178	0.094486178	0.094486178	0.094486178	0.321115508	0.108064884	0.094486178	1.106332983	0.107437581	1.472468982	0.094486178	0.094486178	0.094486178	0.094486178	1.060304294	0.094486178
choline	0.72144631	1.156460057	0.430850978	0.195524004	3.041857219	3.786160343	1.083282674	4.778761522	2.856924755	6.588879905	0.147443906	0.228398216	0.907448293	0.513208723	8.679283684	0.475750079
anthranilate	2.498487714	1.40634674	4.000813252	1.142490609	0.396455067	0.749258886	0.371719155	0.272494535	0.480871517	0.315750984	2.240497376	5.176670859	3.483270631	2.742141131	0.761442119	0.663421629
gamma-glutamylleucine	0.532627426	0.746105691	1.070523496	0.952892477	1.189128557	1.428520585	1.340700852	1.954156209	1.573710133	3.36400325	0.322572083	0.410929245	0.953390566	0.698445756	1.08593641	0.848247627
carnitine	0.197487895	0.112984966	0.661535763	0.547277989	2.089240715	3.22820521	1.548351668	2.102378134	1.909379833	4.372858184	0.146777397	0.673336567	0.215395926	1.715496134	4.277777952	0.9767352
xanthurenate	0.907494233	0.178580196	1.106678584	0.178580196	1.91961685	0.178580196	3.853506879	0.178580196	0.32592685	0.611520623	0.178580196	0.380314297	0.870035502	0.178580196	0.178580196	0.392620913
methionine sulfoxide	0.686720764	0.626969929	1.448001283	0.832016408	0.941275507	1.348481618	3.493283632	1.04598426	2.586446252	1.035272685	0.239990296	0.400660371	0.880049824	0.54069721	1.377664101	1.358919293
5-hydroxylysine	0.067832891	0.067832891	0.067832891	0.086230228	1.027589596	2.167400033	0.942231798	1.026006077	1.43553384	2.809769878	0.067832891	0.067832891	0.076496362	0.203991247	2.391800822	0.330055615
ciliatine (2-aminoethylphosphonate)	0.687101816	0.966630038	0.819811645	0.445323031	4.971347059	2.337687143	7.09204321	8.417361067	7.417978212	6.935341975	0.23029196	0.296287267	0.745518054	0.725399553	3.023474727	1.012024687
4-guanidinobutanoate	1.102941089	1.076536386	2.527996913	1.340964493	0.316529312	0.545036832	0.959625674	0.383572501	1.099553995	0.427169754	1.068268811	1.24136108	1.533018702	0.736314396	0.409640022	0.588698365
5-(2-hydroxyethyl)-4-methylthiazole	0.206450063	0.534177334	0.330864422	0.174308876	1.022220628	2.461929636	1.431055547	1.24629896	1.751789367	2.06497501	0.271759694	0.246416179	0.18896431	0.992628752	1.993790491	1.440359374
agmatine	0.888080273	1.908388681	0.839844044	0.420248731	0.403392014	0.89986318	1.760247435	3.357168962	31.41226385	12.06342486	1.345918231	1.737996906	0.924873968	0.62268586	0.870720199	0.769353808
cadaverine	1.091776178	0.84522174	1.091091221	0.54148897	0.430402145	2.712799553	2.32544627	5.104896896	1.724329774	5.44531083	0.498412648	0.412315362	0.92741263	0.307458139	2.571308355	0.913852297
2'-deoxycytidine	2.714228559	3.25512959	0.954395584	0.984863952	0.287887904	1.2266256	0.457289191	0.290364867	0.334510804	0.221549224	4.46444881	2.507547696	1.094582098	1.823258817	0.296673814	0.94761674
imidazole lactate	0.982976804	1.01447798	1.407114367	1.121662904	0.454524575	0.766724952	0.918712689	1.164538701	1.0627876	1.026329074	1.173208764	0.967052808	0.712114998	0.3720672	0.746738329	1.486789634
kynurenine	0.733632981	0.935762996	1.213581051	1.010627854	0.870287241	1.494376934	0.772160152	1.405928886	1.019043457	1.11176322	0.64331227	1.439646709	0.982480019	0.476513252	1.612382458	0.875073273
N-acetylglutamate	0.515115823	0.496810863	0.51868427	0.331409512	1.150149668	1.680126736	1.775268219	0.977415354	1.413886976	1.022703167	0.374077294	0.575505474	0.556989036	1.194542014	1.029910938	1.551090349
5-aminovalerate	0.960843723	0.873465722	1.091628595	0.737971244	1.23400758	2.339016896	0.889869669	1.013141725	1.157407498	1.167006537	0.507291224	0.813818738	1.047163991	0.622813711	1.450460891	0.840207377
2'-deoxyadenosine 5'-monophosphate	5.800714567	5.641977229	1.012153955	0.806326224	0.332868013	1.033962529	0.244237414	1.435344546	0.147142454	0.803727643	5.940015261	8.312348599	0.89998125	0.117367806	1.06388759	0.569339905
glycylvaline	0.61179124	0.786529837	2.598359923	1.409108763	0.967112038	1.275484973	2.068891612	0.944064423	1.70496169	1.20469466	0.283634058	0.664855295	1.303131454	0.758910385	0.450454866	1.040766909
gamma-glutamylphenylalanine	0.332768141	0.384161289	1.498867901	0.949813826	1.138607994	1.308461277	2.296861362	1.154409211	2.369718428	1.133522079	0.203637448	0.201858423	0.88158118	0.109943221	1.333506761	0.544303258
1-methylguanidine	0.202387488	0.202387488	0.202387488	0.213914064	1.419484293	0.202387488	1.718726443	0.202387488	2.465355821	0.765798908	0.202387488	0.202387488	0.202387488	0.202387488	0.53632503	0.268424051
4-ureidobutyrate	1.267065639	1.386368499	2.030875849	1.095087898	0.653143684	0.875160258	1.015804131	0.31921887	0.631409554	0.396308092	0.834431927	1.4762519	1.74363188	2.111227462	0.73937127	0.993890545
hexanoylcarnitine (C6)	0.735060868	0.544373494	0.940278206	1.104414842	0.544373494	0.66323216	0.544373494	0.544373494	0.686184446	0.663826807	1.001258763	0.980433593	1.039948371	1.56156409	0.823970412	0.866311267
acetylcarnitine (C2)	0.473658566	0.401943667	0.498556595	0.869997202	2.484007934	1.580801851	0.326194458	1.45344112	1.085699287	6.537488453	0.012923694	1.079939107	0.294465884	0.212158187	4.339541807	1.018168495
alpha-glutamylglutamate	0.637207075	0.803278167	0.793996382	0.245552457	0.638903901	2.128331087	1.427550344	1.769333911	1.353307769	4.023920734	0.171818138	0.33102106	1.096964933	0.573065964	2.483044389	2.381597889
nicotinic acid mononucleotide (NaMN)	1.026821568	1.43938137	0.161099025	0.103734026	0.103734026	0.103734026	0.103734026	0.103734026	0.103734026	0.103734026	1.12544019	1.062640338	0.194508243	0.103734026	0.103734026	0.103734026
2-pyrrolidinone	0.496488391	0.707342276	1.245328162	2.495435537	4.506217264	2.767091324	0.567283833	1.016655407	0.799133405	0.843010227	0.284239258	0.940914206	2.009350863	1.938076761	7.682957715	0.365168217
trigonelline (N'-methylnicotinate)	0.981527052	0.970780584	1.884754777	0.904143687	0.996872611	0.966928787	1.283909598	1.338746392	1.094664824	1.218369584	0.968442656	1.107167892	0.868196105	0.768715949	0.97737432	0.734564971
gamma-glutamylvaline	0.137957531	0.27175454	0.964653444	1.55293533	1.863805689	0.523318635	3.09627473	1.816814001	2.805632059	0.323675017	0.200225263	0.217408929	0.138516588	0.137957531	1.612320384	0.368519487
propionylcarnitine (C3)	0.786428352	0.85505849	1.164680674	0.932131698	1.168723101	1.216722197	0.807056195	0.983613819	1.037242123	1.569163446	0.570709897	1.117701858	0.661049004	0.442380014	1.031458847	1.113698592
1,3-propanediol	0.319410589	0.953848614	0.183562629	0.518313892	1.401745703	15.89953995	2.203048803	2.006201533	1.661132309	2.531462626	0.281808932	0.310030161	0.188092591	0.364707293	2.573292634	0.465433337
1-methylhistamine	0.830686154	0.419387284	0.357186294	0.370079484	0.484750803	1.217681991	1.01262435	2.186896719	2.000231907	3.329959511	0.738539052	0.500350438	0.469317797	0.357186294	3.218074516	0.357186294
4-imidazoleacetate	1.165256689	0.884220463	2.010023927	1.121686207	0.314242587	0.357004293	1.122970595	2.26112227	0.841040164	2.516261738	0.873929718	1.158315547	1.301999692	0.276338186	0.34065166	0.564831428
N-acetylglutamine	1.133620151	0.964633895	1.047483238	0.783877095	1.077821953	0.819955217	1.023403494	1.225623116	1.469572951	1.488889288	0.818096643	0.924018928	1.070590419	0.668456126	0.696468761	1.104651628
glycylleucine	1.025461986	0.802050393	3.373803772	1.503679416	0.806061375	0.84722232	1.131557394	1.308735732	0.599593516	1.960853227	0.523043376	0.949754052	2.009825569	0.970325463	0.055128855	1.13591816
gamma-glutamylglycine	0.08038823	0.11897469	1.285381851	1.016455844	0.954239016	0.746424601	1.715750757	0.993574137	2.017900218	0.459143515	0.055485646	0.055485646	0.880514754	0.055485646	0.934338424	0.055485646
stachydrine	0.24898839	0.730481862	0.280700855	0.311584518	3.617475087	2.099394936	6.1783947	2.438213258	3.957737508	2.269173364	0.194258761	0.360064094	0.302083851	0.238555888	3.056592555	1.310477508
nicotinamide riboside	1.169037883	1.373041436	1.379917322	1.113676933	0.425557727	0.941486465	1.109918438	0.765730713	1.313966849	0.971020324	0.853334154	1.523725225	0.793280601	0.332911114	1.026729441	0.892709996
ophthalmate	1.05249508	1.281433513	1.707265449	1.107138026	0.520466808	0.987271387	0.844115698	0.839716771	1.035894868	1.128153353	0.938870717	1.559624181	1.142313367	0.341929038	0.920228009	0.784521833
gamma-glutamylmethionine	0.15049706	0.15049706	0.35159905	0.534297081	1.209194966	0.578914	0.805741354	3.151784827	1.293796657	1.948335438	0.15049706	0.15049706	0.15049706	0.15049706	1.115081781	0.15049706
gamma-glutamylthreonine	0.418468397	0.465704563	0.988436894	0.952686828	1.725685789	0.918231991	1.424129052	1.98352319	2.888407093	1.197298964	0.345171348	0.18142087	1.051196546	0.193425986	1.837750354	0.615696131
nicotinate ribonucleoside	1.065711044	2.365597503	0.167056694	0.301770793	0.644462719	0.751618738	1.742257329	2.717374629	1.772059095	12.75527678	1.339390504	0.418578771	0.238687199	0.222618912	1.485678434	0.794713388
7-methylguanine	0.321039801	0.598560394	0.885429506	1.278608557	1.632450297	1.160416624	1.99843599	1.983323966	1.919454732	1.789251147	0.385787707	0.247208394	0.770056273	0.514673453	1.954473916	0.707712562
gamma-glutamylisoleucine*	0.285566773	0.362456815	1.571811972	1.049599443	1.391527405	1.288739234	3.268909654	1.265375644	2.93673173	0.568021005	0.216169557	0.18547277	0.963879973	0.137937673	1.473107462	0.647242832
N-glycolylneuraminate	0.388497439	0.563042864	1.185626615	0.492139304	0.367962742	0.932644328	0.737559188	1.280401522	0.933596653	3.619293764	0.5568954	0.890225221	0.644559479	0.367962742	9.67599875	0.481722936
malonylcarnitine	0.89661429	0.978512282	0.856933172	0.820799516	0.530213142	1.118406818	1.342600959	0.94148938	1.064444548	1.292019552	0.712135453	1.287353934	0.787085214	0.448543628	1.187910329	1.024944309
glutamine_degradant*	0.494063778	0.896240371	1.142626126	0.593739186	1.115281051	1.397015949	1.031825952	2.216054077	1.853346751	2.27163573	0.560731916	0.949427595	0.909590652	0.686769841	2.81616053	1.015704699
2'-deoxyguanosine 5'-monophosphate (dGMP)	3.769186181	5.851201164	0.993963157	0.310576964	0.195159058	0.780427307	0.190205328	2.936977588	0.176623609	2.24224345	3.256049803	10.41201886	0.578009271	0.176623609	0.672520504	0.506039985
homostachydrine*	0.173857123	0.300690591	0.186921347	0.166758781	7.088339605	98.05508511	199.1173443	1.63465362	9.115989351	4.541927556	0.054085821	0.07580495	0.081328436	0.179394768	12.32215515	1.668378443
N-acetylcitrulline	0.770925879	0.962819174	0.983175379	0.674647933	0.495797295	1.781718939	1.50856953	1.09203681	1.847908388	1.04263071	0.573749661	0.915470423	0.718492634	1.159940946	1.696815417	2.254817959
glycerophosphoethanolamine	1.015898016	1.991938678	0.514412616	0.892507266	0.484357607	1.01892582	0.796255935	7.382938419	0.744770505	2.806760269	2.228367124	1.367861185	0.344227131	0.455438896	2.428370832	1.885261942
2-dimethylaminoethanol	0.011251713	0.029457706	0.011251713	0.011251713	1.35885373	1.121837497	0.452911775	1.740046633	0.890446836	2.891395979	0.011404552	0.017985544	0.022849624	0.011251713	1.625514636	0.032796143
deoxycarnitine	0.410929368	0.431131763	0.357907648	0.240808222	1.601376558	3.071888695	2.056273398	2.803034096	1.958382739	5.231711972	0.204258746	0.210546444	0.331504515	1.23731122	2.546953761	0.764929423
glycylisoleucine	1.011553793	0.991998058	3.171929519	1.545839021	0.777853807	0.952207291	1.14258656	1.18008718	0.95950371	1.498215286	0.425953844	0.7303882	1.87302154	0.872956828	0.35514321	1.204768972
dimethylarginine (ADMA + SDMA)	0.877736115	1.010942499	0.638061662	0.379814313	2.092186767	2.415186362	1.998169897	4.554604535	3.453022905	4.33105326	0.2998292	0.516651601	0.880224714	0.216561591	4.610988138	1.000541902
alanylproline	0.481882963	0.305030775	1.342275023	0.88303861	1.098422666	1.781821335	0.82939535	3.467478343	2.006070847	4.493421876	0.278041604	0.46256926	0.387395355	0.664679992	2.20865736	1.102400842
alanylleucine	1.162036361	0.563604479	3.022672501	0.927830378	0.274424316	0.194261139	0.926203703	2.254039563	0.568492894	16.9779002	0.519489621	1.356981784	1.2034359	1.025563995	0.105331199	0.536810621
N-methylproline	0.781343487	0.73754467	0.817968603	0.963037126	4.121405089	2.732763147	0.534377882	1.862777494	3.808565034	1.127369477	0.226801483	0.850490276	0.669187983	0.283871324	1.481849824	1.566665948
2-hydroxyglutarate	0.913199746	0.604885371	1.157606374	0.331911066	1.83366088	1.384054226	1.738230032	1.182356767	1.346709876	0.791814762	0.512808072	0.593411752	0.745859279	1.802432478	1.695954255	0.741872165
norvaline	0.021427583	0.069637758	0.019552948	0.263320498	1.34959257	0.961008894	3.341898955	5.357274449	2.128361363	4.349672666	0.021479249	0.090484763	0.109316538	0.021838945	1.827411807	0.882000515
N1,N12-diacetylspermine	0.269971455	0.373734495	0.065574571	0.065574571	0.6918042	1.599388644	1.320897939	3.799016994	3.465040548	10.08620101	0.105420649	0.065574571	0.065574571	0.178211967	2.675117486	0.443459734
N-acetyl-cadaverine	0.468397323	0.438223942	0.380936412	0.560084897	1.776776153	2.280779664	5.470039811	10.59979233	6.769540725	16.10271759	0.296876938	0.311957398	0.284581172	0.442331725	3.099594789	1.515049722
5-methyl-2'-deoxycytidine	0.629644113	0.509263344	1.748085358	1.145936236	0.583733711	0.448513307	0.442258247	0.442258247	0.442258247	0.442258247	0.97948677	0.739915068	1.852230556	1.250976096	0.442258247	0.442258247
piperidine	0.349601253	0.984404797	0.417560208	0.44400859	21.6272959	18.94979954	35.40877511	72.27906927	24.98846219	104.0843252	0.237638109	0.746870638	0.769711637	0.187045044	26.65314392	0.767216752
formiminoglutamate	0.457856282	0.584838193	0.374382045	0.232864309	1.625337517	2.012943313	1.14024951	7.168815073	2.780890275	4.519215719	0.13298048	0.314725768	0.649859279	0.978563196	2.35497045	1.942513479
4-hydroxyglutamate	0.599403571	0.863226079	1.887518888	1.282268484	0.69384697	0.770906105	2.164648728	1.007971399	1.767277351	1.002382296	0.615369176	1.114745947	1.252042172	0.569404198	1.14374861	0.949953529
argininate*	0.141281553	0.141281553	0.227295173	0.204293164	0.88092375	1.271077713	1.259648717	0.659489981	1.52819697	1.004422188	0.141281553	0.164996362	0.165650976	0.513353499	1.096840272	1.229639488
m-tyramine	0.662214285	0.737322171	0.680970846	0.766887972	1.752097861	1.084095253	1.724640934	2.915087563	1.813646763	3.845061505	0.493926726	1.121697752	0.544518164	0.209585091	2.218057393	0.916517475
1-methyl-5-imidazoleacetate	1.319807062	1.124920891	0.052419703	1.262456947	0.617092799	0.752908908	1.169629037	1.067092071	0.987389312	1.840859884	0.81219155	1.072850857	0.827658137	0.649869815	0.992148127	0.989866354
S-methylcysteine sulfoxide	0.422687443	0.422687443	0.422687443	0.422687443	1.360673725	1.042890296	1.54204617	0.891947815	0.475129347	0.560315868	0.422687443	0.422687443	0.422687443	0.422687443	0.801111559	1.742478387
leucylglycine	1.272883117	0.673525035	2.692125892	0.919552806	0.62936786	0.425699977	0.487943305	1.529473802	0.509590101	5.865024556	1.023493414	2.151606575	1.041852231	2.589824923	0.143050797	0.972224695
lysylleucine	1.598413767	0.869350587	2.19165931	0.980139156	0.511388654	0.749268518	1.657779397	8.392682089	0.913694331	22.09589839	0.567021244	1.372204696	1.536768801	0.386510019	0.325164684	0.755503971
valylleucine	1.498823243	0.71054835	5.782419087	1.10615394	0.31954111	0.341040681	1.008728664	0.457198719	0.456192148	15.0637606	0.984070809	2.66401197	1.019386034	2.886387982	0.182094189	0.951523805
hydroxymethylpyrimidine	0.531755162	0.45248028	0.955027349	0.613318888	1.29518961	3.04239795	1.408911338	3.341625562	5.928904469	6.36387184	0.488802281	0.437416075	0.291709839	1.10974449	0.523480379	1.008384729
trimethylamine N-oxide	0.63171919	0.938261637	0.648421537	0.779816981	1.419823006	1.790530694	1.544571129	4.134709999	2.66381308	5.84102347	0.527319067	0.955587814	0.715321092	0.642065157	2.032353036	0.985249678
N6-methyllysine	0.765665963	0.797753749	0.444697728	0.355543669	1.38438989	2.054177049	2.034079431	3.51559153	3.171194936	2.783002541	0.199310744	0.478157155	0.678047434	0.163010655	3.715534982	1.203699837
2'-deoxyadenosine 3'-monophosphate	0.988946743	3.733288341	0.588499956	0.553596723	0.553596723	0.631609098	0.553596723	1.636925805	0.553596723	0.795973167	1.668760651	1.930923354	0.721722378	0.553596723	1.15335528	0.767525841
imidazole propionate	0.16532841	0.394317232	0.234904269	0.112686534	1.91551963	1.931008777	2.423450523	2.753054422	1.939342202	1.575929564	0.048599575	0.132074421	0.290794685	0.542126737	5.452298964	1.842025605
alanyllysine	1.155954555	0.710952424	1.454703826	0.429404072	0.980416726	1.148045548	0.622252797	18.0437154	1.076628739	38.8351952	0.401116504	1.042796091	0.669445349	0.293255086	1.687113379	0.61456784
lysylalanine	1.006380872	0.329535927	1.243758145	0.498187252	0.329535927	0.329535927	0.329535927	8.68897859	0.329535927	13.25263221	0.329535927	0.608110353	0.722754762	0.329535927	0.329535927	0.329535927
phenylalanylglycine	2.026167666	0.906899439	2.648180632	0.847875209	0.858037066	0.66165267	0.599600979	1.137818515	0.591770491	5.986610423	0.948233321	2.074520286	1.768420173	2.56844716	0.509753841	0.942250152
phenylalanylalanine	1.15953023	2.707356488	2.279211549	0.735045607	0.42250318	0.357009465	0.410184244	1.198480272	0.418975485	4.310713251	0.530302718	1.233771962	3.405526821	0.333042551	0.367805726	0.47318863
valylglycine	1.04393049	0.637521662	1.797938289	0.868885333	0.523587942	0.676406313	0.380104968	12.90813765	0.268490464	20.77187764	0.837433819	1.13316002	1.313027213	2.23575866	0.160050885	1.104733792
prolylalanine	0.9298134	1.202811805	1.208970709	0.498436459	0.859533274	0.694502518	0.982326397	1.482184821	1.715723368	2.202139329	0.992698811	1.486439301	0.55924573	1.361288959	0.989267981	0.57569522
prolylproline	1.008977316	0.662525421	1.027485592	0.805344794	1.696190574	1.269638489	1.891207284	4.793159967	3.202362326	5.436617491	0.38833955	0.498463323	0.847114217	0.550492734	1.757045955	0.93589409
histidine betaine (hercynine)*	0.659640949	0.936298355	1.09497566	1.139108987	0.888168479	0.559436954	1.855022931	2.681915975	1.803520159	1.347259464	0.999394166	0.952874865	0.842823485	0.362588669	1.101740421	0.826693015
2,8-quinolinediol	0.908302033	0.764681858	0.904870065	0.708442503	2.05624566	34.18730034	0.93690124	1.041252767	2.158690493	3.006690367	0.488954954	1.993083659	1.489307804	0.912765167	1.175976618	0.892667469
pterin	0.708977076	1.078253098	1.24040406	0.785708224	0.741804232	1.762476733	2.112213174	1.055921992	1.64607682	1.369603334	0.373452841	0.811136128	0.90527767	1.742806007	0.473878348	1.445950965
dimethyl sulfone	0.904027176	1.327436519	0.740203187	0.629473214	1.11076206	0.902594948	1.127276845	1.308574186	2.031818789	0.598154682	1.167176861	0.908963253	0.837237445	0.568987692	1.420272073	1.506410217
o-tyrosine	0.065498523	0.065498523	0.407264086	0.245050609	1.124156535	0.977091398	1.582947003	0.596117677	1.365521007	0.869170181	0.165389775	0.086753207	0.219750352	0.350769832	1.125967993	0.397435407
2-piperidinone	0.722454717	1.062462748	0.920184476	1.165106081	1.929073699	2.267655464	0.618857381	0.89832049	0.697002565	1.024271701	0.59737829	1.465524879	1.27365467	0.667881818	2.720808158	0.718887632
indolin-2-one	1.582147794	1.637138294	1.57690018	0.944719254	0.1560512	1.294537981	0.076534611	0.092903703	0.268082567	0.48496074	1.05937835	2.34867452	1.809050105	0.616616277	1.056445158	0.401767745
diethylamine	0.305433001	1.713503105	0.402001321	0.126685218	5.152371391	2.953737221	1.207716004	4.939756745	2.860700751	10.45019129	0.686342338	0.659841044	0.341101873	0.451218696	21.42328514	0.099448477
N-monomethylarginine	0.304643279	0.938236168	0.221156207	0.221156207	0.78472514	0.738847072	1.622110697	1.129727604	3.278064016	2.00210309	0.221156207	0.229696831	0.221156207	0.221156207	1.229949369	0.966721635
2-aminoheptanoate	0.05035756	0.09751894	0.054735517	0.242776985	1.12646711	0.888924919	4.154674315	7.415302386	2.477464943	3.769303568	0.044123251	0.127543968	0.08191275	0.049041943	3.080777379	1.010982557
methionine sulfone	0.333610657	0.288236912	0.555588381	0.470822182	1.0026799	1.514829429	1.206151954	1.991644079	1.285058032	1.789494146	0.145323992	0.234314763	0.550868628	1.062102689	2.587826315	1.153671977
fructosyllysine	0.437957311	1.097688337	0.8662937	0.660717189	0.754856958	3.000628974	2.797479527	4.328297475	4.49172312	3.647074579	0.369454133	0.812582248	0.88615643	0.466009054	3.512881943	1.502225394
N-methylpipecolate	0.519420175	2.805175234	0.201599011	0.702397824	7.017373032	9.324699528	2.835744032	0.508038135	13.87641401	0.280863396	0.127963922	0.301565711	0.105421019	0.301772302	14.52530838	9.723846879
N-acetylmethionine sulfoxide	0.892363023	0.736845853	0.590133353	0.460193668	1.000414446	1.224007807	2.637430441	2.379797127	2.156072259	1.312248823	0.344636768	0.267041778	1.061365329	0.492901297	1.671578923	1.038312384
acetylagmatine	0.288363673	0.453564921	0.288363673	0.636385545	0.456490639	1.068484757	0.926426566	1.084354187	1.753876983	3.594976935	0.326938446	0.582178425	0.299405307	1.064293798	1.149257711	1.329425246
N-acetylhistamine	0.379999828	0.532103695	0.36765642	0.219145905	1.535962859	2.195586452	3.00599783	13.98792362	6.607353076	12.63636522	0.123838184	0.107983361	0.265477682	0.259237193	3.713763755	1.847915465
N-acetylglucosamine/N-acetylgalactosamine	0.611912988	0.763375803	1.186972342	0.806819387	0.836080748	2.25378159	3.699957152	3.577143488	4.392768236	3.686349495	0.574348114	0.763422276	0.697405297	0.513508181	2.730222844	1.766148652
2-pyrrolidineacetic acid	0.369237662	5.912363847	0.635928929	0.555851188	10.18480609	0.946705114	2.406134936	3.165674485	1.630944489	1.084102127	0.413426298	0.435067185	0.410976941	0.241425018	1.098855137	1.207064289
thioproline	0.130011415	0.154865481	0.167827876	0.258952104	3.41021099	0.785389638	0.130011415	3.361528342	1.328159511	3.339953737	0.130011415	0.188088145	0.289802467	0.130011415	2.291294291	0.130011415
N,N,N-trimethyl-5-aminovalerate	0.203100425	0.240982095	0.143475646	0.165998792	3.229841876	2.518220967	0.787728022	1.93261193	2.247805244	1.993727583	0.178326231	0.226272912	0.17592073	1.551140555	1.675368776	1.213182384
isocaproylcarnitine	0.931703164	1.192427398	1.221876779	1.019182385	0.847914806	1.229185866	1.455665313	0.9415592	1.502241056	1.201910166	0.814169642	1.154611694	0.772212285	0.52102362	1.135970898	0.960889152
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)	1.025275288	1.298097924	2.253068655	0.177405464	0.175606494	0.215100104	0.160145401	8.367512565	0.160145401	17.41063641	0.671042087	1.722276845	1.053766354	0.268053094	0.292482722	0.256915389
3-formylindole	1.037163891	0.901436524	1.764670804	1.380601855	0.744489259	1.358130349	0.838169966	0.644077006	1.046126889	1.031612157	0.834484858	1.172047217	1.313593517	0.981578379	0.787087621	0.650204341
gamma-glutamylcitrulline*	0.256621954	0.256621954	1.554958708	1.776679215	0.816666893	0.472492899	1.298792034	0.427081493	1.036809774	0.354444988	0.256621954	0.256621954	1.573989889	0.258202978	0.256621954	0.766062797
diacetylspermidine*	0.533489266	0.402279356	0.379551825	0.323562249	0.993746103	1.874364999	1.934095313	1.828596789	1.987084986	2.009547298	0.248974105	0.283539254	0.208313607	1.048254432	2.914147634	1.168871058
3-amino-2-piperidone	0.380794955	0.372017804	0.613031203	0.458475898	2.121351515	2.529583265	2.247125789	2.658735221	1.786228766	5.47464842	0.368623129	0.421638936	0.439818031	0.448151977	1.506199529	0.30311579
N,N-dimethylalanine	1.279531707	1.411423213	1.060836887	1.004446704	2.881183772	1.509852179	0.291912859	0.41114547	1.965696477	2.191490668	0.576484803	0.861286382	0.476600727	0.156380571	1.00718652	0.246273717
N6,N6-dimethyllysine	0.429754886	0.533978889	0.372773474	0.23656399	1.793799767	3.00251018	2.564671107	3.064800828	3.614483211	3.349112338	0.05837058	0.160690752	0.549787745	0.194377359	4.178793689	1.056590374
N,N-dimethyl-5-aminovalerate	0.570122058	0.445690492	0.214574178	0.495296723	1.906605685	1.76960678	1.605307443	2.424467425	2.113003853	2.169289475	0.253600985	0.30995467	0.316997336	0.189210533	1.767610085	1.40180809
N-carbamoylputrescine	0.907215121	1.093363939	0.391531974	0.332169806	0.663004488	0.783810852	3.60383833	4.706545937	5.413378698	4.083964626	1.23836484	0.610765191	0.505014885	0.184455316	3.437121465	5.192274918
N,N-dimethylvaline	0.518915252	0.762202321	0.154005654	0.406440381	1.250367976	2.861900646	1.919280944	4.054544629	2.215788158	1.45568705	0.497811012	0.350318726	0.186525777	0.197748725	4.129353586	1.865229404
butyrylputrescine/isobutyrylputrescine	0.077291891	0.130576594	0.077291891	0.09270926	0.781392284	0.732754942	1.361155168	7.01091291	1.622805475	8.6264141	0.0845703	0.121662551	0.077291891	0.327488847	2.081615419	1.068250627
oxindolylalanine	0.847796143	1.046797656	1.304051923	0.586315761	1.002263251	1.629413648	0.898641349	2.189483911	1.531552838	1.108537238	0.599745739	1.325325678	0.702988152	0.337206659	1.582816584	0.538579229
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	TYPE	INCHIKEY	SMILES	CAS	CHEMSPIDER	HMDB	KEGG	PUBCHEM
S-1-pyrroline-5-carboxylate	Amino Acid	Glutamate Metabolism	NAMED	DWAKNKKXGALPNW-UHFFFAOYSA-N	OC(C1CCC=N1)=O	2906-39-0	10140206	HMDB0001301	C04322	11966181
1,3-diaminopropane	Amino Acid	Polyamine Metabolism	NAMED	XFNJVJPLKCPIBV-UHFFFAOYSA-N	NCCCN	109-76-2	415	HMDB0000002	C00986	428
putrescine	Amino Acid	Polyamine Metabolism	NAMED	KIDHWZJUCRJVML-UHFFFAOYSA-N	NCCCCN	110-60-1	13837702	HMDB0001414	C00134	1045
spermidine	Amino Acid	Polyamine Metabolism	NAMED	ATHGHQPFGPMSJY-UHFFFAOYSA-N	NCCCCNCCCN	124-20-9	1071	HMDB0001257	C00315	1102
1-methyladenine	Nucleotide	Purine Metabolism, Adenine containing	NAMED	SATCOUWSAZBIJO-UHFFFAOYSA-N	CN1C=NC2=C(C1=N)N=CN2	5142-22-3	71157	HMDB0011599	C02216	135398646
1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	NAMED	LDHMAVIPBRSVRG-UHFFFAOYSA-N	C[N+]1=CC(C([NH-])=O)=CC=C1	1005-24-9	8305504	HMDB0000699	C02918	457
cytidine 2',3'-cyclic monophosphate	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	NMPZCCZXCOMSDQ-UHFFFAOYSA-N	NC1=NC(N(C2OC(C3OP(O)(OC23)=O)CO)C=C1)=O	15718-51-1	369711	HMDB0011691	C02354	23421172
5,6-dihydrothymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	NAMED	NBAKTGXDIBVZOO-UHFFFAOYSA-N	O=C(NCC1C)NC1=O	696-04-8	84456	HMDB0000079	C00906	93556
N('1)-acetylspermidine	Amino Acid	Polyamine Metabolism	NAMED	MQTAVJHICJWXBR-UHFFFAOYSA-N	CC(NCCCNCCCCN)=O	14278-49-0	482	HMDB0001276	C00612	496
N6,N6,N6-trimethyllysine	Amino Acid	Lysine Metabolism	NAMED	MXNRLFUSFKVQSK-UHFFFAOYSA-N	C[N+](C)(CCCCC(C([O-])=O)N)C	23284-33-5	140379	HMDB0001325	C03793	440120
N-acetylputrescine	Amino Acid	Polyamine Metabolism	NAMED	KLZGKIDSEJWEDW-UHFFFAOYSA-N	CC(NCCCCN)=O	18233-70-0	109095	HMDB0002064	C02714	122356
2'-deoxyadenosine	Nucleotide	Purine Metabolism, Adenine containing	NAMED	OLXZPDWKRNYJJZ-UHFFFAOYSA-N	NC1=C(N=CN2C(CC3O)OC3CO)C2=NC=N1	16373-93-6	13135	HMDB0000101	C00559	13730
arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	ODKSFYDXXFIFQN-UHFFFAOYSA-N	N=C(N)NCCCC(N)C(O)=O	1119-34-2	227	HMDB0000517	C00062	6322
aspartate	Amino Acid	Alanine and Aspartate Metabolism	NAMED	CKLJMWTZIZZHCS-UHFFFAOYSA-N	NC(C(O)=O)CC(O)=O	56-84-8	5745	HMDB0000191	C00049	5960
beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	NAMED	UCMIRNVEIXFBKS-UHFFFAOYSA-N	NCCC(O)=O	107-95-9,56-41-7	234	HMDB0000056	C00099	239
phosphocholine	Lipid	Phospholipid Metabolism	NAMED	YHHSONZFOIEMCP-UHFFFAOYSA-N	C[N+](C)(CCOP(O)([O-])=O)C	72556-74-2	119298	HMDB0001565	C00588	1014
creatinine	Amino Acid	Creatine Metabolism	NAMED	DDRJAANPRJIHGJ-UHFFFAOYSA-N	CN(C(N1)=N)CC1=O	60-27-5	568	HMDB0000562	C00791	588
CMP	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	IERHLVCPSMICTF-UHFFFAOYSA-N	NC1=NC(N(C2OC(C(C2O)O)COP(O)(O)=O)C=C1)=O	63-37-6	5414497	HMDB0000095	C00055	6131
dCMP	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	NCMVOABPESMRCP-UHFFFAOYSA-N	NC1=NC(N(C2CC(C(O2)COP(O)(O)=O)O)C=C1)=O	1032-65-1	5414501	HMDB0001202	C00239	13945
gamma-glutamylglutamate	Peptide	Gamma-glutamyl Amino Acid	NAMED	OWQDWQKWSLFFFR-UHFFFAOYSA-N	O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O	1116-22-9	83831	HMDB0011737	C05282	92865
glycine	Amino Acid	Glycine, Serine and Threonine Metabolism	NAMED	DHMQDGOQFOQNFH-UHFFFAOYSA-N	NCC(O)=O	56-40-6	730	HMDB0000123	C00037	750
histamine	Amino Acid	Histidine Metabolism	NAMED	NTYJJOPFIAHURM-UHFFFAOYSA-N	NCCC1=CNC=N1	51-45-6	753	HMDB0000870	C00388	774
isoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	NAMED	AGPKZVBTJJNPAG-UHFFFAOYSA-N	NC(C(O)=O)C(C)CC	73-32-5	769	HMDB0000172	C06418,C00407,C16424	6306
citrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	RHGKLRLOHDJJDR-UHFFFAOYSA-N	NC(C(O)=O)CCCNC(N)=O	372-75-8	810	HMDB0000904	C00327	9750
saccharopine	Amino Acid	Lysine Metabolism	NAMED	ZDGJAHTZVHVLOT-UHFFFAOYSA-N	NC(C(O)=O)CCCCNC(C(O)=O)CCC(O)=O	997-68-2	141086	HMDB0000279	C00449	160556
leucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	NAMED	ROHFNLRQFUQHCH-YFKPBYRVSA-N	O=C([C@H](CC(C)C)N)O	61-90-5		HMDB0000687	C00123	6106
lysine	Amino Acid	Lysine Metabolism	NAMED	KDXKERNSBIXSRK-UHFFFAOYSA-N	NC(C(O)=O)CCCCN	56-87-1	5747	HMDB0003405	C00739,C00047	5962
ornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	AHLPHDHHMVZTML-BYPYZUCNSA-N	O=C(O)[C@@H](N)CCCN	3184-13-2	6026	HMDB0000214	C00077	6262
phenylalanine	Amino Acid	Phenylalanine Metabolism	NAMED	COLNVLDHVKWLRT-UHFFFAOYSA-N	NC(C(O)=O)CC1=CC=CC=C1	63-91-2	5910	HMDB0000159	C00079	6140
phosphate	Energy	Oxidative Phosphorylation	NAMED	NBIIXXVUZAFLBC-UHFFFAOYSA-N	O=P(O)(O)O	7664-38-2	1032	HMDB0001429	C00009	1061
proline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	ONIBWKKTOPOVIA-UHFFFAOYSA-N	OC(C1CCCN1)=O	147-85-3	128566	HMDB0000162,HMDB0003411	C00148,C000763	8988,145742,614
pyridoxal	Cofactors and Vitamins	Vitamin B6 Metabolism	NAMED	RADKZDMFGJYCBB-UHFFFAOYSA-N	OC1=C(C)N=CC(CO)=C1C=O	65-22-5	1021	HMDB0001545	C00250	1050
pyridoxamine phosphate	Cofactors and Vitamins	Vitamin B6 Metabolism	NAMED	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	NCC1=C(COP(O)(O)=O)C=NC(C)=C1O	529-96-4	1024	HMDB0001555	C00647	1053
riboflavin (vitamin B2)	Cofactors and Vitamins	Riboflavin Metabolism	NAMED	AUNGANRZJHBGPY-UHFFFAOYSA-N	OC(C(O)C(O)CO)CN1C(C=C2C)=C(C=C2C)N=C(C(N3)=O)C1=NC3=O	83-88-5	431981	HMDB0000244	C00255	493570
serine	Amino Acid	Glycine, Serine and Threonine Metabolism	NAMED	MTCFGRXMJLQNBG-REOHCLBHSA-N	OC([C@@H](N)CO)=O	56-45-1	5736	HMDB0000187	C00065	5951
serotonin	Amino Acid	Tryptophan Metabolism	NAMED	QZAYGJVTTNCVMB-UHFFFAOYSA-N	NCCC1=CNC(C=C2)=C1C=C2O	153-98-0	5013	HMDB0000259	C00780	5202
spermine	Amino Acid	Polyamine Metabolism	NAMED	PFNFFQXMRSDOHW-UHFFFAOYSA-N	NCCCNCCCCNCCCN	71-44-3	1072	HMDB0001256	C00750	1103
taurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	XOAAWQZATWQOTB-UHFFFAOYSA-N	NCCS(=O)(O)=O	107-35-7	1091	HMDB0000251	C00245	1123
trans-urocanate	Amino Acid	Histidine Metabolism	NAMED	LOIYMIARKYCTBW-OWOJBTEDSA-N	O=C(O)/C=C/C1=CNC=N1	104-98-3	643824	HMDB0000301	C00785	736715
glutamate	Amino Acid	Glutamate Metabolism	NAMED	WHUUTDBJXJRKMK-VKHMYHEASA-N	O=C(O)[C@@H](N)CCC(O)=O	56-86-0	591	HMDB0000148	C00025,C00217	33032
glutamine	Amino Acid	Glutamate Metabolism	NAMED	ZDXPYRJPNDTMRX-VKHMYHEASA-N	OC([C@@H](N)CCC(N)=O)=O	56-85-9	5746	HMDB0000641	C00064	5961
threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	NAMED	AYFVYJQAPQTCCC-GBXIJSLDSA-N	N[C@H](C(O)=O)[C@H](O)C	72-19-5	6051	HMDB0000167	C00188	6288
tryptophan	Amino Acid	Tryptophan Metabolism	NAMED	QIVBCDIJIAJPQS-VIFPVBQESA-N	O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2	73-22-3	6066	HMDB0000929	C00078	6305
nicotinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	NAMED	PVNIIMVLHYAWGP-UHFFFAOYSA-N	OC(C1=CC=CN=C1)=O	59-67-6	913	HMDB0001488	C00253	938
pyridoxamine	Cofactors and Vitamins	Vitamin B6 Metabolism	NAMED	NHZMQXZHNVQTQA-UHFFFAOYSA-N	NCC(C(O)=C(C)N=C1)=C1CO	58052-48-5	1023	HMDB0001431	C00534	1052
adenosine	Nucleotide	Purine Metabolism, Adenine containing	NAMED	OIRDTQYFTABQOQ-KQYNXXCUSA-N	NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3	58-61-7	54923	HMDB0000050	C00212	60961
betaine	Amino Acid	Glycine, Serine and Threonine Metabolism	NAMED	KWIUHFFTVRNATP-UHFFFAOYSA-N	O=C(C[N+](C)(C)C)[O-]	107-43-7	19951173,242	HMDB0000043	C00719	247
cysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	XUJNEKJLAYXESH-REOHCLBHSA-N	SC[C@H](N)C(O)=O	56-89-3,52-90-4	5653	HMDB0000574	C00097	5862
dimethylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	NAMED	FFDGPVCHZBVARC-UHFFFAOYSA-N	CN(C)CC(O)=O	1118-68-9	653	HMDB0000092	C03626	673
alanine	Amino Acid	Alanine and Aspartate Metabolism	NAMED	QNAYBMKLOCPYGJ-REOHCLBHSA-N	O=C(O)[C@@H](N)C	56-41-7	5735	HMDB0000161	C00041	5950
tyrosine	Amino Acid	Tyrosine Metabolism	NAMED	OUYCCCASQSFEME-QMMMGPOBSA-N	N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	60-18-4	5833	HMDB0000158	C00082	6057
cytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	UHDGCWIWMRVCDJ-XVFCMESISA-N	OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O	65-46-3	5940	HMDB0000089	C00475	6175
thiamin (vitamin B1)	Cofactors and Vitamins	Thiamine Metabolism	NAMED	OHQKBYLHTFYNQF-UHFFFAOYSA-N	NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1	59-43-8		HMDB0000235	DG00125,C00378,D08580	1130
adenine	Nucleotide	Purine Metabolism, Adenine containing	NAMED	GFFGJBXGBJISGV-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2	73-24-5	185	HMDB0000034	C00147	190
cytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	OPTASPLRGRRNAP-UHFFFAOYSA-N	NC1=NC(NC=C1)=O	71-30-7	577	HMDB0000630	C00380	597
asparagine	Amino Acid	Alanine and Aspartate Metabolism	NAMED	DCXYFEDJOCDNAF-REOHCLBHSA-N	NC(C[C@H](N)C(O)=O)=O	70-47-3	6031	HMDB0000168	C00152	6267
pyridoxine (vitamin B6)	Cofactors and Vitamins	Vitamin B6 Metabolism	NAMED	LXNHXLLTXMVWPM-UHFFFAOYSA-N	OC1=C(C)N=CC(CO)=C1CO	58-56-0	1025	HMDB0000239	D08454	1054
hydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	PMMYEEVYMWASQN-DMTCNVIQSA-N	O[C@@H]1C[C@@H](C(O)=O)NC1	51-35-4	5605	HMDB0000725	C01157	5810
picolinate	Amino Acid	Tryptophan Metabolism	NAMED	SIOXPEMLGUPBBT-UHFFFAOYSA-N	O=C(O)C1=NC=CC=C1	98-98-6	993	HMDB0002243	C10164	1018
sarcosine	Amino Acid	Glycine, Serine and Threonine Metabolism	NAMED	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	CNCC(O)=O	107-97-1	1057	HMDB0000271	C00213	1088
pipecolate	Amino Acid	Lysine Metabolism	NAMED	HXEACLLIILLPRG-UHFFFAOYSA-N	OC(C1NCCCC1)=O	4043-87-2		HMDB0000070
5-methylcytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	LRSASMSXMSNRBT-UHFFFAOYSA-N	NC1=NC(NC=C1C)=O	58366-64-6	58551	HMDB0002894	C02376	65040
3-ureidopropionate	Nucleotide	Pyrimidine Metabolism, Uracil containing	NAMED	JSJWCHRYRHKBBW-UHFFFAOYSA-N	OC(CCNC(N)=O)=O	462-88-4	109	HMDB0000026	C02642	111
tryptamine	Amino Acid	Tryptophan Metabolism	NAMED	APJYDQYYACXCRM-UHFFFAOYSA-N	NCCC1=CNC2=CC=CC=C21	61-54-1	1118	HMDB0000303	C00398	1150
guanosine	Nucleotide	Purine Metabolism, Guanine containing	NAMED	NYHBQMYGNKIUIF-UUOKFMHZSA-N	O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1	118-00-3	6544	HMDB0000133	C00387	6802
gamma-glutamyltyrosine	Peptide	Gamma-glutamyl Amino Acid	NAMED	VVLXCWVSSLFQDS-QWRGUYRKSA-N	OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	7432-23-7	85142	HMDB0011741		94340
N-acetylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	PWKSKIMOESPYIA-BYPYZUCNSA-N	OC([C@H](CS)NC(C)=O)=O	616-91-1	11540	HMDB0001890	C06809	12035
3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	NAMED	QCHPKSFMDHPSNR-UHFFFAOYSA-N	O=C(O)C(C)CN	214139-20-5,10569-72-9	58481	HMDB0002166	C05145	64956
tyramine	Amino Acid	Tyrosine Metabolism	NAMED	DZGWFCGJZKJUFP-UHFFFAOYSA-N	OC1=CC=C(CCN)C=C1	60-19-5	5408	HMDB0000306	C00483	5610
urate	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	NAMED	LEHOTFFKMJEONL-UHFFFAOYSA-N	O=C1NC(NC(NC2=O)=O)=C2N1	120K5305,69-93-2		HMDB0000289	C00366	1175
gamma-glutamylglutamine	Peptide	Gamma-glutamyl Amino Acid	NAMED	JBFYFLXEJFQWMU-WDSKDSINSA-N	O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	10148-81-9	133013	HMDB0011738	C05283	150914
N(1)-acetylspermine	Amino Acid	Polyamine Metabolism	NAMED	GUNURVWAJRRUAV-UHFFFAOYSA-N	CC(NCCCNCCCCNCCCN)=O	77928-70-2	892	HMDB0001186	C02567	496,916
phenethylamine	Amino Acid	Phenylalanine Metabolism	NAMED	BHHGXPLMPWCGHP-UHFFFAOYSA-N	NCCC1=CC=CC=C1	64-04-0	13856352	HMDB0012275	C05332	1001
N-acetylglucosaminylasparagine	Carbohydrate	Aminosugar Metabolism	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	2776-93-4	21403014	HMDB0000489	C04540	123826
creatine	Amino Acid	Creatine Metabolism	NAMED	CVSVTCORWBXHQV-UHFFFAOYSA-N	CN(C(N)=N)CC(O)=O	57-00-1	566	HMDB0000064	C00300	586
1-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	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	15763-06-1	4573813	HMDB0003331	C02494	27476
choline	Lipid	Phospholipid Metabolism	NAMED	CRBHXDCYXIISFC-UHFFFAOYSA-N	[O-]CC[N+](C)(C)C	67-48-1	149278	HMDB0000097	C00114	305
anthranilate	Amino Acid	Tryptophan Metabolism	NAMED	RWZYAGGXGHYGMB-UHFFFAOYSA-N	OC(C1=CC=CC=C1N)=O	118-92-3	222	HMDB0001123	C00108	227
gamma-glutamylleucine	Peptide	Gamma-glutamyl Amino Acid	NAMED	MYFMARDICOWMQP-YUMQZZPRSA-N	CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	2566-39-4	133115	HMDB0011171		151023
carnitine	Lipid	Carnitine Metabolism	NAMED	PHIQHXFUZVPYII-ZCFIWIBFSA-N	[O-]C(C[C@@H](O)C[N+](C)(C)C)=O	461-05-2	10455	HMDB0000062	C00487,C00308	288
xanthurenate	Amino Acid	Tryptophan Metabolism	NAMED	FBZONXHGGPHHIY-UHFFFAOYSA-N	OC1=C2C(C(O)=CC(C(O)=O)=N2)=CC=C1	59-007	5497	HMDB0000881	C02470	5699
methionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	O=C(O)[C@@H](N)CCS(C)=O	3226-65-1	139840	HMDB0002005	C02989	158980
5-hydroxylysine	Amino Acid	Lysine Metabolism	NAMED	YSMODUONRAFBET-AKGZTFGVSA-N	N[C@@H](CCC(O)CN)C(O)=O	13204-98-3	1002	HMDB0000450	C16741	3032849
ciliatine (2-aminoethylphosphonate)	Xenobiotics	Food Component/Plant	NAMED	QQVDJLLNRSOCEL-UHFFFAOYSA-N	O=P(O)(O)CCN	2041-14-7	10463796	HMDB0011747	C03557	339
4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	NAMED	TUHVEAJXIMEOSA-UHFFFAOYSA-N	N=C(N)NCCCC(O)=O	463-003,463-00-3	486	HMDB0003464	C01035	500
5-(2-hydroxyethyl)-4-methylthiazole	Cofactors and Vitamins	Thiamine Metabolism	NAMED	BKAWJIRCKVUVED-UHFFFAOYSA-N	CC1=C(CCO)SC=N1	137-00-8	1104	HMDB0032985	C04294	1136
agmatine	Amino Acid	Polyamine Metabolism	NAMED	QYPPJABKJHAVHS-UHFFFAOYSA-N	NCCCCNC(N)=N	2482-00-0	194	HMDB0001432	C00179	199
cadaverine	Amino Acid	Lysine Metabolism	NAMED	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	NCCCCCN	462-94-2,1476-39-7	13866593	HMDB0002322	C01672	273
2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	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]	951-77-9	13117	HMDB0000014	C00881	13711
imidazole lactate	Amino Acid	Histidine Metabolism	NAMED	ACZFBYCNAVEFLC-UHFFFAOYSA-N	OC(C(O)=O)CC1=CN=CN1	14403-45-3	389128	HMDB0002320	C05568	793
kynurenine	Amino Acid	Tryptophan Metabolism	NAMED	YGPSJZOEDVAXAB-QMMMGPOBSA-N	N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O	2922-83-0	141580	HMDB0000684	C00328	161166
N-acetylglutamate	Amino Acid	Glutamate Metabolism	NAMED	RFMMMVDNIPUKGG-YFKPBYRVSA-N	O=C(O)CC[C@@H](C(O)=O)NC(C)=O	5817-08-3	1266066	HMDB0001138	C00624	70914
5-aminovalerate	Amino Acid	Lysine Metabolism	NAMED	JJMDCOVWQOJGCB-UHFFFAOYSA-N	OC(CCCCN)=O	660-88-8	135	HMDB0003355	C00431	138
2'-deoxyadenosine 5'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	NAMED	KHWCHTKSEGGWEX-UHFFFAOYSA-N	NC1=C2C(N(C3C([H])C(O)C(COP(O)(O)=O)O3)C=N2)=NC=N1	653-63-4	601	HMDB0000905	C00360	12599
glycylvaline	Peptide	Dipeptide	NAMED	STKYPAFSDFAEPH-LURJTMIESA-N	CC(C)[C@@H](C(O)=O)NC(CN)=O	1963-21-9	2006926	HMDB0028854		2724807
gamma-glutamylphenylalanine	Peptide	Gamma-glutamyl Amino Acid	NAMED	XHHOHZPNYFQJKL-QWRGUYRKSA-N	O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O	7432-24-8	99868	HMDB0000594		111299
1-methylguanidine	Amino Acid	Guanidino and Acetamido Metabolism	NAMED	CHJJGSNFBQVOTG-UHFFFAOYSA-N	N=C(N)NC	22661-87-6	28576	HMDB0001522	C02294	10111
4-ureidobutyrate	Nucleotide	Pyrimidine Metabolism, Uracil containing	NAMED	QYTWIMMLQKHPGL-UHFFFAOYSA-N	O=C(N)NCCCC(O)=O	2609-10-1	1278628			1571307
hexanoylcarnitine (C6)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	NAMED	VVPRQWTYSNDTEA-UHFFFAOYSA-N	O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C	6920-35-0	4932273	HMDB0000756		6426853
acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	NAMED	RDHQFKQIGNGIED-MRVPVSSYSA-N	C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O	5080-50-2	5406074	HMDB0000201	C02571	7045767
alpha-glutamylglutamate	Peptide	Dipeptide	NAMED	KOSRFJWDECSPRO-WDSKDSINSA-N	N[C@H](C(N[C@@H](CCC(O)=O)C(O)=O)=O)CCC(O)=O	3929-61-1	388598	HMDB0028818	C01425	439500
nicotinic acid mononucleotide (NaMN)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	NAMED	JOUIQRNQJGXQDC-ZYUZMQFOSA-N	O=P(O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N@+]2=CC(C([O-])=O)=CC=C2	321-02-8	108821	HMDB0001132	C01185	5288991
2-pyrrolidinone	Amino Acid	Glutamate Metabolism	NAMED	HNJBEVLQSNELDL-UHFFFAOYSA-N	O=C1CCCN1	616-45-5	11530	HMDB0002039		12025
trigonelline (N'-methylnicotinate)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	NAMED	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C[N+]1=CC(C([O-])=O)=CC=C1	535-83-1	5369	HMDB0000875	C01004	5570
gamma-glutamylvaline	Peptide	Gamma-glutamyl Amino Acid	NAMED	AQAKHZVPOOGUCK-XPUUQOCRSA-N	O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N	2746-34-1		HMDB0011172		7015683
propionylcarnitine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	NAMED	UFAHZIUFPNSHSL-UHFFFAOYSA-N	[O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O	17298-37-2	96904	HMDB0000824	C03017	107738
1,3-propanediol	Xenobiotics	Chemical	NAMED	YPFDHNVEDLHUCE-UHFFFAOYSA-N	OCCCO	504-63-2	13839553		C02457	10442
1-methylhistamine	Amino Acid	Histidine Metabolism	NAMED	FHQDWPCFSJMNCT-UHFFFAOYSA-N	CN1C=C(CCN)N=C1	501-75-7	3488	HMDB0000898	C05127	3614
4-imidazoleacetate	Amino Acid	Histidine Metabolism	NAMED	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	O=C(O)CC1=CNC=N1	645-65-8	86856	HMDB0002024	C02835	96215
N-acetylglutamine	Amino Acid	Glutamate Metabolism	NAMED	KSMRODHGGIIXDV-YFKPBYRVSA-N	OC([C@H](CCC(N)=O)NC(C)=O)=O	2490-97-3	158492	HMDB0006029	C02716	182230
glycylleucine	Peptide	Dipeptide	NAMED	DKEXFJVMVGETOO-LURJTMIESA-N	OC([C@@H](NC(CN)=O)CC(C)C)=O	869-19-2	83812	HMDB0000759	C02155	92843
gamma-glutamylglycine	Peptide	Gamma-glutamyl Amino Acid	NAMED	ACIJGUBIMXQCMF-BYPYZUCNSA-N	O=C(O)[C@@H](N)CCC(NCC(O)=O)=O	1948-29-4	145071	HMDB0011667		100099
stachydrine	Xenobiotics	Food Component/Plant	NAMED	CMUNUTVVOOHQPW-LURJTMIESA-N	C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1	4136-37-2	103115	HMDB0004827	C10172	115244
nicotinamide riboside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	NAMED	BUCXGWMZJBKEMD-UHFFFAOYSA-N	NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O	1341-23-7		HMDB0000855	C03150	439924
ophthalmate	Amino Acid	Glutathione Metabolism	NAMED	JCMUOFQHZLPHQP-UHFFFAOYSA-N	O=C(NC(CC)C(NCC(O)=O)=O)CCC(C(O)=O)N	495-27-2	7993181	HMDB0005765		7018721
gamma-glutamylmethionine	Peptide	Gamma-glutamyl Amino Acid	NAMED	RQNSKRXMANOPQY-BQBZGAKWSA-N	O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O	17663-87-5	5373147	HMDB0029155		7009567
gamma-glutamylthreonine	Peptide	Gamma-glutamyl Amino Acid	NAMED	GWNXFCYUJXASDX-JUZNGCLZSA-N	CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O	5652-48-2	21403107	HMDB0029159		76078708
nicotinate ribonucleoside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	NAMED	PUEDDPCUCPRQNY-ZYUZMQFOSA-N	O[C@H]([C@@H]1O)[C@@H](O[C@@H]1CO)[N@+]2=CC(C([O-])=O)=CC=C2	2625-49-2	141635	HMDB0006809	C05841	161233
7-methylguanine	Nucleotide	Purine Metabolism, Guanine containing	NAMED	FZWGECJQACGGTI-UHFFFAOYSA-N	O=C1C(N2C)=C(N=C2)N=C(N)N1	578-76-7	10883	HMDB0000897	C02242	135398679
gamma-glutamylisoleucine*	Peptide	Gamma-glutamyl Amino Acid	NAMED	SNCKGJWJABDZHI-SIPWABPFSA-N	CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O		21403145	HMDB0011170		22885096
N-glycolylneuraminate	Carbohydrate	Aminosugar Metabolism	NAMED	FDJKUWYYUZCUJX-UHFFFAOYSA-N	OC(C1(O)OC(C(NC(CO)=O)C(C1)O)C(C(CO)O)O)=O	1113-83-3	3794850	HMDB0000833	C03410	123802
malonylcarnitine	Lipid	Fatty Acid Synthesis	NAMED	ZGNBLKBZJBJFDG-UHFFFAOYSA-N	O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C	853728-01-5	21403153	HMDB0002095		22833583
glutamine_degradant*	Partially Characterized Molecules	Partially Characterized Molecules	NAMED	NPWMTBZSRRLQNJ-UHFFFAOYSA-N	O=C(CCC1N)NC1=O	2353-44-8
2'-deoxyguanosine 5'-monophosphate (dGMP)	Nucleotide	Purine Metabolism, Guanine containing	NAMED	LTFMZDNNPPEQNG-UHFFFAOYSA-N	OP(OCC1OC(N2C3=C(C(NC(N)=N3)=O)N=C2)CC1O)(O)=O	902-04-5	625	HMDB0001044	C00362	135398597
homostachydrine*	Xenobiotics	Food Component/Plant	NAMED	XULZWQRXYTVUTE-ZETCQYMHSA-N	C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O	1195-94-4	390180	HMDB0033433	C08283	441447
N-acetylcitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	WMQMIOYQXNRROC-LURJTMIESA-N	OC([C@@H](NC(C)=O)CCCNC(N)=O)=O	33965-42-3	571213	HMDB0000856	C15532,C02851	656979
glycerophosphoethanolamine	Lipid	Phospholipid Metabolism	NAMED	JZNWSCPGTDBMEW-UHFFFAOYSA-N	O=P(OCCN)(O)OCC(CO)O	33049-08-0	110410	HMDB0000114	C01233	123874
2-dimethylaminoethanol	Xenobiotics	Food Component/Plant	NAMED	UEEJHVSXFDXPFK-UHFFFAOYSA-N	CN(C)CCO	108-01-0	13854944	HMDB0032231	C04308	7902
deoxycarnitine	Lipid	Carnitine Metabolism	NAMED	JHPNVNIEXXLNTR-UHFFFAOYSA-N	C[N+](C)(C)CCCC([O-])=O	6249-56-5	705	HMDB0001161	C01181	22620
glycylisoleucine	Peptide	Dipeptide	NAMED	KGVHCTWYMPWEGN-MSZQBOFLSA-N	OC([C@@H](NC(CN)=O)C(C)CC)=O	19461-38-2	19972556	HMDB0028844		259613
dimethylarginine (ADMA + SDMA)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	YDGMGEXADBMOMJ-LURJTMIESA-N	N[C@@H](CCCNC(N(C)C)=N)C(O)=O	102783-24-4	110375	HMDB0003334,HMDB0001539	C21189,C03626	123831,169148
alanylproline	Peptide	Dipeptide	NAMED	WPWUFUBLGADILS-UHFFFAOYSA-N	NC(C)C(N1C(CCC1)C(O)=O)=O	13485-59-1	370068	HMDB0028695		83525
alanylleucine	Peptide	Dipeptide	NAMED	RDIKFPRVLJLMER-UHFFFAOYSA-N	NC(C)C(NC(CC(C)C)C(O)=O)=O	1638-60-4	227831	HMDB0028691		259583
N-methylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	CWLQUGTUXBXTLF-UHFFFAOYSA-N	O=C(O)C1N(C)CCC1	475-11-6	541	HMDB0094696		643474
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	NAMED	HWXBTNAVRSUOJR-UHFFFAOYSA-N	O=C(O)CCC(O)C(O)=O	40951-21-1	42	HMDB0059655	C02630	43
norvaline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	SNDPXSYFESPGGJ-UHFFFAOYSA-N	NC(CCC)C(O)=O	760-78-1	801	HMDB0013716	C01826	824
N1,N12-diacetylspermine	Amino Acid	Polyamine Metabolism	NAMED	NPDTUDWGJMBVEP-UHFFFAOYSA-N	CC(NCCCNCCCCNCCCNC(C)=O)=O	61345-83-3	117134	HMDB0002172	C03413	132680
N-acetyl-cadaverine	Amino Acid	Lysine Metabolism	NAMED	RMOIHHAKNOFHOE-UHFFFAOYSA-N	O=C(C)NCCCCCN	32343-73-0		HMDB0002284		10374713
5-methyl-2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	LUCHPKXVUGJYGU-XLPZGREQSA-N	O[C@H]1C[C@H](N2C=C(C)C(N)=NC2=O)O[C@@H]1CO	838-07-3	389065	HMDB0002224	C03592	440055
piperidine	Xenobiotics	Food Component/Plant	NAMED	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C1CNCCC1	110-89-4	7791	HMDB0034301	C01746	8082
formiminoglutamate	Amino Acid	Histidine Metabolism	NAMED	NRXIKWMTVXPVEF-BYPYZUCNSA-N	OC([C@@H](NC=N)CCC(O)=O)=O	816-90-0	388370	HMDB0000854	C00439	439233
4-hydroxyglutamate	Amino Acid	Glutamate Metabolism	NAMED	HBDWQSHEVMSFGY-SCQFTWEKSA-N	OC(C(O)=O)C[C@@H](C(O)=O)N	2485-33-8	388936	HMDB0001344	C03079	439902
argininate*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	BMFMQGXDDJALKQ-BYPYZUCNSA-N	N=C(N)NCCC[C@H](O)C(O)=O	157-07-3	140984	HMDB0003148		160437
m-tyramine	Amino Acid	Tyrosine Metabolism	NAMED	GHFGJTVYMNRGBY-UHFFFAOYSA-N	OC1=CC=CC(CCN)=C1	588-05-6	11008	HMDB0004989		11492
1-methyl-5-imidazoleacetate	Amino Acid	Histidine Metabolism	NAMED	UJCGYTCAMOHYCG-UHFFFAOYSA-N	O=C(O)CC1=CN=CN1C	4200-48-0	4954265	HMDB04988		6451814
S-methylcysteine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	ZZLHPCSGGOGHFW-UHFFFAOYSA-N	NC(CS(C)=O)C(O)=O	6853-87-8	74136	HMDB0029432		82142
leucylglycine	Peptide	Dipeptide	NAMED	LESXFEZIFXFIQR-UHFFFAOYSA-N	O=C(C(CC(C)C)N)NCC(O)=O	686-50-0	71402	HMDB0028929		79070
lysylleucine	Peptide	Dipeptide	NAMED	ATIPDCIQTUXABX-UHFFFAOYSA-N	O=C(C(CCCCN)N)NC(CC(C)C)C(O)=O	7369-79-1	3870665	HMDB0028955		4682588
valylleucine	Peptide	Dipeptide	NAMED	XCTHZFGSVQBHBW-UHFFFAOYSA-N	O=C(C(C(C)C)N)NC(CC(C)C)C(O)=O	22906-55-4	312586	HMDB0029131		352039
hydroxymethylpyrimidine	Cofactors and Vitamins	Thiamine Metabolism	NAMED	VUTBELPREDJDDH-UHFFFAOYSA-N	OCC1=CN=C(C)N=C1N	73-67-6	756		C01279	777
trimethylamine N-oxide	Lipid	Phospholipid Metabolism	NAMED	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C[N+](C)([O-])C	1184-78-7	1113	HMDB0000925	C01104	1145
N6-methyllysine	Amino Acid	Lysine Metabolism	NAMED	PQNASZJZHFPQLE-LURJTMIESA-N	O=C([C@H](CCCCNC)N)O	1188-07-4	144469	HMDB0002038	C02728	164795
2'-deoxyadenosine 3'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	NAMED	UEUPTUCWIHOIMK-UHFFFAOYSA-N	OCC(O1)C(OP(O)(O)=O)CC1N2C3=NC=NC(N)=C3N=C2	102832-10-0	1423			167350
imidazole propionate	Amino Acid	Histidine Metabolism	NAMED	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N	OC(CCC1=CN=CN1)=O	1074-59-5	63798	HMDB0002271		70630
alanyllysine	Peptide	Dipeptide	NAMED	QXRNAOYBCYVZCD-UHFFFAOYSA-N	O=C(C(C)N)NC(CCCCN)C(O)=O	68973-27-3	3343483	HMDB0028692		4130575
lysylalanine	Peptide	Dipeptide	NAMED	QOOWRKBDDXQRHC-UHFFFAOYSA-N	O=C(C(CCCCN)N)NC(C)C(O)=O	17043-71-9	3319994	HMDB0028944		4106167
phenylalanylglycine	Peptide	Dipeptide	NAMED	GLUBLISJVJFHQS-UHFFFAOYSA-N	O=C(CNC(C(CC1=CC=CC=C1)N)=O)O	721-90-4	88678	HMDB0028995		6992304
phenylalanylalanine	Peptide	Dipeptide	NAMED	MIDZLCFIAINOQN-WPRPVWTQSA-N	O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O	3918-87-4	4589716	HMDB0028988		5488196
valylglycine	Peptide	Dipeptide	NAMED	IOUPEELXVYPCPG-UHFFFAOYSA-N	O=C(C(C(C)C)N)NCC(O)=O	686-43-1	120256	HMDB0029127		136487
prolylalanine	Peptide	Dipeptide	NAMED	FELJDCNGZFDUNR-UHFFFAOYSA-N	O=C(C1NCCC1)NC(C)C(O)=O	6422-36-2	370069	HMDB0029010		6347578
prolylproline	Peptide	Dipeptide	NAMED	RWCOTTLHDJWHRS-YUMQZZPRSA-N	O=[C@]([C@H]1NCCC1)N2CCC[C@H]2[C@](O)=O	20488-28-2	9797341	HMDB0011180		263469
histidine betaine (hercynine)*	Xenobiotics	Food Component/Plant	NAMED	GPPYTCRVKHULJH-UHFFFAOYSA-N	C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C	534-30-5	2340795	HMDB0029422		3083620
2,8-quinolinediol	Xenobiotics	Food Component/Plant	NAMED	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	O=C1C=CC2=CC=CC(O)=C2N1	15450-76-7	87777	HMDB0240311	C06342	97250
pterin	Cofactors and Vitamins	Pterin Metabolism	NAMED	HNXQXTQTPAJEJL-UHFFFAOYSA-N	NC(N1)=NC2=NC=CN=C2C1=O	22363-60-4	65806	HMDB0000802	C00715	135398660
dimethyl sulfone	Xenobiotics	Chemical	NAMED	HHVIBTZHLRERCL-UHFFFAOYSA-N	CS(C)(=O)=O	67-71-0	5978	HMDB0004983	C11142	6213
o-tyrosine	Amino Acid	Tyrosine Metabolism	NAMED	WRFPVMFCRNYQNR-UHFFFAOYSA-N	NC(C(O)=O)CC1=CC=CC=C1O	2370-61-8	82607	HMDB0006050		91482
2-piperidinone	Xenobiotics	Food Component/Plant	NAMED	XUWHAWMETYGRKB-UHFFFAOYSA-N	O=C1CCCCN1	675-20-7	12144	HMDB0011749		12665
indolin-2-one	Xenobiotics	Food Component/Plant	NAMED	JYGFTBXVXVMTGB-UHFFFAOYSA-N	O=C1CC2=C(N1)C=CC=C2	59-48-3	284794		C12312	321710
diethylamine	Xenobiotics	Chemical	NAMED	HPNMFZURTQLUMO-UHFFFAOYSA-N	CCNCC	109-89-7	7730	HMDB0041878	D01282	8021
N-monomethylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	OC([C@H](CCCN([H])/C(N([H])[H])=N/C)N([H])[H])=O	53308-83-1	117259	HMDB0029416	C03884	132862
2-aminoheptanoate	Lipid	Fatty Acid, Amino	NAMED	RDFMDVXONNIGBC-UHFFFAOYSA-N	OC(C(CCCCC)N([H])[H])=O	1115-90-8	198338	HMDB0094649		227939
methionine sulfone	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	UCUNFLYVYCGDHP-UHFFFAOYSA-N	O=S(C)(CCC(N)C(O)=O)=O	820-10-0	63154	HMDB0062174		69961
fructosyllysine	Amino Acid	Lysine Metabolism	NAMED	BFSYFTQDGRDJNV-QCNRFFRDSA-N	OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O	21291-40-7	110281	HMDB0034879		9839580
N-methylpipecolate	Xenobiotics	Bacterial/Fungal	NAMED	BPSLZWSRHTULGU-ZCFIWIBFSA-N	CN1[C@@H](C(O)=O)CCCC1	41447-17-0	9461516			11286529
N-acetylmethionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	NAMED	NPIMMZJBURSMON-UHFFFAOYSA-N	OC(C(CCS(C)=O)NC(C)=O)=O	108646-71-5	167798			11902949
acetylagmatine	Amino Acid	Polyamine Metabolism	NAMED	JMACEDIUUMWDIC-UHFFFAOYSA-N	O=C(C)NCCCCNC(N)=N	3031-89-8	388732		C02131	439661
N-acetylhistamine	Amino Acid	Histidine Metabolism	NAMED	XJWPISBUKWZALE-UHFFFAOYSA-N	O=C(C)NCCC1=CNC=N1	673-49-4	62805	HMDB0013253	C05135	69602
N-acetylglucosamine/N-acetylgalactosamine	Carbohydrate	Aminosugar Metabolism	NAMED	OVRNDRQMDRJTHS-FMDGEEDCSA-N	O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O			HMDB0000212,HMDB0000215	C01074	439174,84265
2-pyrrolidineacetic acid	Xenobiotics	Food Component/Plant	NAMED	ADSALMJPJUKESW-UHFFFAOYSA-N	OC(CC1CCCN1)=O	56879-46-0	110335	HMDB0029444		123784
thioproline	Xenobiotics	Chemical	NAMED	DZLNHFMRPBPULJ-VKHMYHEASA-N	O=C(O)[C@]1(NCSC1)[H]	34592-47-4	84120	HMDB0062164		93176
N,N,N-trimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	NAMED	CDLVFVFTRQPQFU-UHFFFAOYSA-N	C[N+](C)(C)CCCCC([O-])=O		34236878			14274897
isocaproylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	NAMED	GCKJJXWIYAKHOA-LLVKDONJSA-N	CC(CCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O)C	
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)	Nucleotide	Pyrimidine Metabolism, Cytidine containing	NAMED	YQUAKORMLHPSLZ-XVFCMESISA-N	NC1=NC(N(C=C1)[C@@H]2O[C@@H]([C@H]([C@H]2OP(O)(O)=O)O)CO)=O			HMDB0240312,HMDB0011692	C03104,C05822	66535,53481031
3-formylindole	Xenobiotics	Food Component/Plant	NAMED	OLNJUISKUQQNIM-UHFFFAOYSA-N	O=CC1=CNC2=CC=CC=C12	487-89-8	9838	HMDB29737	C08493	10256
gamma-glutamylcitrulline*	Peptide	Gamma-glutamyl Amino Acid	NAMED	SCTJBDDLOROJJM-UHFFFAOYSA-N	NC(C(O)=O)CCC(NC(CCCNC(N)=O)C(O)=O)=O	
diacetylspermidine*	Amino Acid	Polyamine Metabolism	NAMED	SKQLBVJMDVTJMX-UHFFFAOYSA-N	CC(N(C(C)=O)CCCCNCCCN)=O		25944163	HMDB0002172	C03413	132680
3-amino-2-piperidone	Amino Acid	Urea cycle; Arginine and Proline Metabolism	NAMED	YCCMTCQQDULIFE-UHFFFAOYSA-N	NC1CCCNC1=O	1892-22-4	4371576	HMDB0000323		5200225
N,N-dimethylalanine	Amino Acid	Alanine and Aspartate Metabolism	NAMED	QCYOIFVBYZNUNW-BYPYZUCNSA-N	C[C@@](C(O)=O)(N(C)C)[H]	2812-31-9	4589713			5488191
N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	NAMED	XXEWFEBMSGLYBY-ZETCQYMHSA-N	OC([C@@H](N)CCCCN(C)C)=O	2259-86-1	167778	HMDB0013287	C05545	193344
N,N-dimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	NAMED	UYZSNVLEDLCWGU-UHFFFAOYSA-N	CN(C)CCCCC(O)=O	
N-carbamoylputrescine	Amino Acid	Polyamine Metabolism	NAMED	YANFYYGANIYHGI-UHFFFAOYSA-N	O=C(N)NCCCCN		488	HMDB0033458	C00436	502
N,N-dimethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	NAMED	APGLTERDKORUHK-LURJTMIESA-N	CC([C@H](N(C)C)C(O)=O)C	2812-32-0	9183230			11008044
butyrylputrescine/isobutyrylputrescine	Amino Acid	Polyamine Metabolism	NAMED	HQTYZWYSIZOPGA-UHFFFAOYSA-N	NCCCCNC(CCC)=O	
oxindolylalanine	Amino Acid	Tryptophan Metabolism	NAMED	YLEQTOAIAOPFBY-UHFFFAOYSA-N	OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O					20977764
METABOLITES_END
#END