#METABOLOMICS WORKBENCH yenkoay37_20230910_182435 DATATRACK_ID:4301 STUDY_ID:ST003104 ANALYSIS_ID:AN005083 PROJECT_ID:PR001927
VERSION             	1
CREATED_ON             	February 26, 2024, 5:04 pm
#PROJECT
PR:PROJECT_TITLE                 	The Human Cardiac “Age-OME”: Age-specific changes in myocardial molecular
PR:PROJECT_TITLE                 	expression
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	A substantial proportion of the World’s population is ageing. One of the most
PR:PROJECT_SUMMARY               	significant risk factors for heart disease is ageing. However, we do not
PR:PROJECT_SUMMARY               	understand how the human heart changes with age. Taking advantage of a unique
PR:PROJECT_SUMMARY               	set of pre-mortem, cryopreserved, non-diseased human hearts, we performed
PR:PROJECT_SUMMARY               	multi-omic analyses (transcriptomics, proteomics, metabolomics and lipidomics),
PR:PROJECT_SUMMARY               	coupled with biological computational modelling in younger (<25 years old) and
PR:PROJECT_SUMMARY               	older hearts (>50years old) to describe the molecular landscape of human cardiac
PR:PROJECT_SUMMARY               	ageing. In older hearts, we observed a downregulation of proteins involved in
PR:PROJECT_SUMMARY               	calcium signalling and of the contractile apparatus itself. In addition, we
PR:PROJECT_SUMMARY               	found a potential counteractive upregulation of central carbon generation of
PR:PROJECT_SUMMARY               	fuel, upregulation of glycolysis and increases in long-chain fatty acids. This
PR:PROJECT_SUMMARY               	is the first molecular data set of normal human cardiac ageing, which may have
PR:PROJECT_SUMMARY               	important implications for the development of age-related heart disease.
PR:INSTITUTE                     	University of Sydney
PR:DEPARTMENT                    	School of Medical Sciences
PR:LABORATORY                    	Cardiometabolic Medicine
PR:LAST_NAME                     	Koay
PR:FIRST_NAME                    	Yen Chin
PR:ADDRESS                       	The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006
PR:EMAIL                         	yen.koay@sydney.edu.au
PR:PHONE                         	+61486275851
#STUDY
ST:STUDY_TITLE                   	Metabolomics studies on human cardiac samples
ST:STUDY_SUMMARY                 	Targeted metabolomics was performed to measure polar metabolites in both
ST:STUDY_SUMMARY                 	positive and negative ionization mode on left ventricular tissue acquired from
ST:STUDY_SUMMARY                 	pre-mortem healthy donor hearts as classified by formal pathological examination
ST:STUDY_SUMMARY                 	and stored at the Sydney Heart Bank. The minimum number of observations for
ST:STUDY_SUMMARY                 	young (age ≤ 25 years) and old (age ≥ 50 years) cohorts using liquid
ST:STUDY_SUMMARY                 	chromatography-tandem mass spectrometry (LC-MS/MS).
ST:INSTITUTE                     	University of Sydney
ST:DEPARTMENT                    	Medicine and Health
ST:LAST_NAME                     	Koay
ST:FIRST_NAME                    	Yen Chin
ST:ADDRESS                       	Charles Perkin Centre
ST:EMAIL                         	yen.koay@sydney.edu.au
ST:PHONE                         	+61486275851
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	25
ST:NUM_MALES                     	15
ST:NUM_FEMALES                   	10
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	Young donors (aged 25 years or younger) and older donors (aged 50 years or
SU:AGE_OR_AGE_RANGE              	older).
SU:GENDER                        	Male and female
#FACTORS
#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           	-	young_1	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young1_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young1.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_2	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young2_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young2.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_3	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young3_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young3.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_4	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young4_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young4.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_5	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young5_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young5.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_6	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young6_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young6.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_7	Sample source:heart tissue | Group:Young | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young7_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young7.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_8	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young8_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young8.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_9	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young9_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young9.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_10	Sample source:heart tissue | Group:Young | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young10_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young10.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_11	Sample source:heart tissue | Group:Young | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young11_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young11.mzML
SUBJECT_SAMPLE_FACTORS           	-	young_12	Sample source:heart tissue | Group:Young | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young12_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young12.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_1	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old1_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old1.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_2	Sample source:heart tissue | Group:Old | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old2_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old2.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_3	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old3_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old3.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_4	Sample source:heart tissue | Group:Old | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old4_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old4.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_5	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old5_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old5.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_6	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old6_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old6.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_7	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old7_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old7.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_8	Sample source:heart tissue | Group:Old | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old8_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old8.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_9	Sample source:heart tissue | Group:Old | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old9_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old9.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_10	Sample source:heart tissue | Group:Old | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old10_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old10.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_11	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old11_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old11.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_12	Sample source:heart tissue | Group:Old | Sex:Male	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old12_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old12.mzML
SUBJECT_SAMPLE_FACTORS           	-	old_13	Sample source:heart tissue | Group:Old | Sex:Female	RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old13_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old13.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Control donor hearts that were considered suitable for transplantation but
CO:COLLECTION_SUMMARY            	ultimately not used due to factors such as transport issues, immune mismatches,
CO:COLLECTION_SUMMARY            	and size discrepancies between donor and recipient, rather than being
CO:COLLECTION_SUMMARY            	post-mortem specimens were collected in this study. These hearts came from
CO:COLLECTION_SUMMARY            	individuals who died of non-cardiac reasons and had no risk factors for heart
CO:COLLECTION_SUMMARY            	disease, including having a BMI under 30. Following a thorough pathological
CO:COLLECTION_SUMMARY            	review, these hearts were confirmed to be structurally normal through
CO:COLLECTION_SUMMARY            	histological evaluation. Left ventricular (LV) samples were taken directly in
CO:COLLECTION_SUMMARY            	the operating room, immediately snap-frozen in liquid nitrogen at -196°C, and
CO:COLLECTION_SUMMARY            	then stored at the Sydney Heart Bank at the University of Sydney, at
CO:COLLECTION_SUMMARY            	temperatures ranging from -170 to -180°C. This collection process received the
CO:COLLECTION_SUMMARY            	ethical green light from the University of Sydney's Ethics Committee (USYD #
CO:COLLECTION_SUMMARY            	2021/122).
CO:SAMPLE_TYPE                   	Heart
CO:STORAGE_CONDITIONS            	Described in summary
#TREATMENT
TR:TREATMENT_SUMMARY             	The samples detailed in this study did not undergo any treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Briefly, approximately 50 mg of ground heart tissue was weighed into 2 mL
SP:SAMPLEPREP_SUMMARY            	Eppendorf tube and subjected to a two-phase extraction protocol involving
SP:SAMPLEPREP_SUMMARY            	tissue, ice-cold extraction medium (methanol:water, and chloroform). Samples
SP:SAMPLEPREP_SUMMARY            	were then centrifuged at 14 300 rpm at 4 °C for 25 min. The aqueous layer was
SP:SAMPLEPREP_SUMMARY            	transferred into a new microfuge tube, concentrated in the Speed-Vac SPD120
SP:SAMPLEPREP_SUMMARY            	(Thermo Fisher Scientific) and dried under nitrogen stream, followed by
SP:SAMPLEPREP_SUMMARY            	reconstitution in the acetonitrile/methanol/formic acid (75:25:0.2; v/v/v, HPLC
SP:SAMPLEPREP_SUMMARY            	grade; Thermo Fisher Scientific) for the HILIC analysis, and
SP:SAMPLEPREP_SUMMARY            	acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Chromatographic method to detect analytes including amino acids, nucleotides,
CH:CHROMATOGRAPHY_SUMMARY        	nucleosides, nucleotide triphosphates, high energy intermediates, organic acids,
CH:CHROMATOGRAPHY_SUMMARY        	TCA cycle intermediates, bile acids and vitamins.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1260
CH:COLUMN_NAME                   	Waters XBridge BEH Amide (100 x 2.1mm,2.5um)
CH:SOLVENT_A                     	95% acetonitrile/5%; water 20mM ammonium acetate; 20mM ammonium hydroxide (pH
CH:SOLVENT_A                     	9.0)
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	The LC gradient program is initialized with an initial mobile phase composition
CH:FLOW_GRADIENT                 	of 15% solvent A and 85% solvent B at a flow rate of 0.25 mL/min. Over the
CH:FLOW_GRADIENT                 	course of 8 minutes, the mobile phase composition undergoes a transition to 65%
CH:FLOW_GRADIENT                 	solvent A and 35% solvent B. Subsequently, at 8 minutes, the composition shifts
CH:FLOW_GRADIENT                 	to 98% solvent A and 2% solvent B, maintained for 1 minute. The mobile phase
CH:FLOW_GRADIENT                 	reverts back to the initial composition of 15% solvent A and 85% solvent B at 10
CH:FLOW_GRADIENT                 	minutes. At 12.5 minutes, the flow rate is increased to 0.5 mL/min, while
CH:FLOW_GRADIENT                 	maintaining a constant mobile phase composition of 15% solvent A and 85% solvent
CH:FLOW_GRADIENT                 	B for a period of 2.5 minutes. Finally, at 15 minutes, the flow rate is reduced
CH:FLOW_GRADIENT                 	back to 0.25 mL/min. To ensure system stability, the final condition is
CH:FLOW_GRADIENT                 	maintained for 1 minute prior to subsequent analyses.
CH:FLOW_RATE                     	0.250 – 0.400 mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	API
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Targeted metabolite profiling was performed using MS multiple
MS:MS_COMMENTS                   	reaction-monitoring transitions. Multiple Reaction Monitoring (MRM) Q1/Q3 peak
MS:MS_COMMENTS                   	integration of the raw data files (Analyst software, v.1.6.2; ABSciex) was
MS:MS_COMMENTS                   	performed using software MultiQuant 3.0 (ABSciex).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	abundance
MS_METABOLITE_DATA_START
Samples	young_1	young_2	young_3	young_4	young_5	young_6	young_7	young_8	young_9	young_10	young_11	young_12	old_1	old_2	old_3	old_4	old_5	old_6	old_7	old_8	old_9	old_10	old_11	old_12	old_13
Factors	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Female	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Female	Sample source:heart tissue | Group:Young | Sex:Male	Sample source:heart tissue | Group:Young | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Male	Sample source:heart tissue | Group:Old | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Male	Sample source:heart tissue | Group:Old | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Male	Sample source:heart tissue | Group:Old | Sex:Male	Sample source:heart tissue | Group:Old | Sex:Male	Sample source:heart tissue | Group:Old | Sex:Female	Sample source:heart tissue | Group:Old | Sex:Male	Sample source:heart tissue | Group:Old | Sex:Female
phosphocreatine		4158788.186	1792144.061		4985848.122		9474098.601	3524498.792	3333759.084	1886417.651	4980218.339	3036877.195	6005069.363	5751968.816	6876809.08	5275728.392	665455.339	337577.6012	1088952.314	5018361.612	1721241.677	8332640.077	3798554.316	9868285.2	1469000.011
2-Aminoadipate	77679.10103	36617.25037	31249.77348	59101.9068	74981.21056	268052.7396	47599.54882	107921.4312	42703.51064	45953.02609	54352.9033	47720.79915	38545.22763	39958.27599	55825.36609	48423.02163	18796.09561	49585.16479	43876.59078	61281.94543	88439.79551	82867.81017	55804.55427	58982.84053	66554.37352
2-Hydroxy-2-methylbutyrate	128151.1583	120839.5187	70451.29027	125987.444	152704.7679	55131.78373	285627.7619	160928.5522	154995.7146	155076.9952	170825.3541	107030.7767	418567.3964	206659.9725	459137.0899	134083.3217	98591.47389	93756.06391	162792.1431	268859.5711	187347.6905	573757.127	186158.9552	268187.0522	280509.9072
2-Hydroxyglutarate	1516934.318	1939015.847	1516485.336	1874432.423	2857364.263	2486844.36	3482292.619	1793468.024	1582321.379	1774171.492	1480824.077	1570119.47	3872013.866	1416069.33	2629652.937	2376856.168	640359.3805	1910360.979	1389800.84	2547294.182	1693020.996	4265562.152	2754220.851	2523586.006	2573974.808
2-Isopropylmalate	118316.1216	501661.2952	91560.92352	233695.8908	433336.82	253662.3581	435598.3117	417352.2785	415717.9732	488652.1491	150995.9126	146839.066	212797.2101	142217.381	136587.1591	291437.7664	190180.1259	4952905.941	433169.8001	1167953.976	258634.02	1595382.211	993780.5783	1369674.701	517658.8968
2-Ketohexanoate	20848.55971	18856.89003	17265.14569	27146.99864	41604.30948	22921.25863	45178.50829	27365.86062	19845.13729	22574.58795	17125.92731	21310.2882	46188.92933	20182.64218	45319.37156	25572.86337	11403.17461	21694.22453	20933.66711	31393.53227	33098.86379	59013.95898	32360.30559	30867.85995	36601.57088
3-Hydroxybutyrate	5342716.714	1528807.49	384408.0233	2419122.757	1142747.769	615838.1382	1670666.399	665107.7451	788154.7018	388619.5339	2028447.864	755248.5617	247730.5984	211853.2461	1270212.59	1131931.532	916156.6323	2662866.082	5301877.146	1224372.383	630067.6144	2368508.276	568980.9884	2149733.358	1759885.262
3-Hydroxykynurenine	623.0707232	305.4418084	2871.297117	1092.419917	744.8201091	1097.482972	2450.553062	1257.266511	614.7155449	1115.1341	930.1351197	409.397834	2058.577864		1205.800668	1099.208247	157.4252975	706.332201	1277.81301	3425.40356	927.6472263	1602.416595	1976.128417	771.083505	3384.868107
3-Methyl-2-oxobutyrate	38278.71744	28580.47121	19946.70791	23581.72872	8909.011218	11849.65296	14800.91546	45636.34239	20950.20892	63238.72001	16408.11489	7789.721041	47184.45419	12848.50283	24117.17555	64487.55874	15324.56737	11035.86054	49496.55859	61761.79726	12621.63927	26341.21938	20566.13985	63343.04027	59618.08908
3-Phosphoglycerate	28768.734	37591.56323	15238.52596	43186.57735	61426.15075	89956.80687	60153.48491	45181.54032	203664.2135	227197.8268	35487.65202	49099.54301	54402.06015	133131.725	789677.305	190016.7971	33122.23456	127817.8382	33086.16863	228721.8414	171282.6683	344415.5208	144018.6055	202660.2922	241920.1213
3-Ureidopropionate	849660.2426	835522.6814	719429.8941	1162095.838	874426.3936	1139755.03	1384969.655	886798.6577	1114290.494	917353.2374	1079941.023	1143170.069	995152.9541	1056296.067	1147584.464	1276931.897	685177.2774	518393.9232	1193106.703	1320012.689	1224936.319	1786557.321	1035553.186	1325121.009	1169626.322
Acetyl-CoA	8726.18601	4050.151961	3135.985045	10423.64734	11041.96764	9687.52818	5244.108947	10243.77196	9559.600864	58159.88177	5021.302181	8538.930456	5935.098939	4708.587157	8942.96342	13922.82499	40834.02113	8226.804588	40590.19441	7039.239661	8421.00682	6806.911398	5415.181193	7360.34995	28510.81068
Adenosine diphosphate	759713.5597	1191666.963	693726.9087	1136301.296	2026328.236	479705.7586	1922167.121	2552329.188	5906349.003	6517358.992	883492.0296	2632929.319	1109686.556	2308752.667	7221610.383	3988683.616	676201.2806	1675612.672	1376374.021	2923047.909	1780839.206	2963057.126	4594711.989	1988466.222	3541431.821
Adenosine monophosphate	35449282.67	3946701.886	6141226.057	5365305.419	7698506.543	302589.7193	7913593.885	11945144.57	6594255.49	8582257.245	3766771.701	2955857.943	6144880.315	4244492.127	14236226.13	11720628.64	4255653.904	13217110.63	11418047.35	11914250.36	14487800.79	4022535.536	16265286.73	6018964.628	20847444.43
Adenosine triphosphate	104860.984	1558168.827	615541.1367	1441745.316	2233219.183	175016.1897	5612660.864	4982025.222	9854646.275	8172952.85	924705.1112	2172713.313	2876608.287	6168117.666	8089016.689	7544535.29	501126.8149	662903.2972	1564390.298	2296521.425	1393048.9	12697613.85	4436307.987	5093792.783	5121399.976
Allantoin	11599.03193	3624.58239	3038.222462	18558.04897	1968.467865	16534.99859	5458.432917	2293.356557	5131.633072	8359.021811	3329.39511	19942.39712	4599.685901	3939.954431	28383.94752	16678.02433	4038.435998	8325.826497	24090.02763	14471.73683	3722.638711	4253.974259	11811.36172	4515.051286	10174.84092
Anthranilate	61911.59857	21775.82008	16994.43533	66625.62186	69968.09445	1856051.772	27642.12037	52642.0758	25864.96735	6283.581496	100218.7676	17279.4534	13942.07706	10765.33666	7773.894028	21702.1335	33972.84808	77177.48695	81968.47554	15964.788	45279.56066	60476.75407	23281.80474	21584.60011	86594.8924
Arginosuccinate	143333.6354	92259.90753	52691.7026	151050.6143	137684.4518	93755.11324	81790.11498	243302.0117	120187.7685	122712.0046	96543.72822	129403.7385	150880.0065	315260.8787	253558.2972	193841.6019	57165.14454	289399.7906	103854.7497	290753.7282	340344.7981	509429.8819	157963.6939	318867.2281	106019.0703
Ascorbate		474771.6639			79848.34873	40080.52671	548176.8116	321956.0447	277910.4068	457373.2719			202830.9597	182394.0532	13451.28821	131788.226	76696.39243	5472696.435	162896.9237	1404020.658	9851.748703	2650053.264	911602.0882	875506.6917	258508.75
Biotin	4411694.97	366264.0335	484246.0433	2619698.365	645185.9475	4199591.221	468990.7727	2670518.838	799051.7066	123748.8574	1205614.115	312937.7742	646946.6188	471959.5496	174793.4564	737294.0875	1905854.617	5231905.025	2117944.046	694432.9323	3342416.96	422244.5372	582977.1786	567039.2209	558064.2308
Cholesterol sulfate	21617.47543	75798.99335	48279.76858	56297.0863	21316.12944	38375.20048	30981.24496	21563.9444	58804.71642	147047.1679	48154.25935	52548.43811	16548.87066	70850.17838	60800.56466	73960.05824	59009.43102	46453.35946	49810.85978	31158.8094	18749.01255	24107.4342	32267.82637	37455.43644	74307.01621
cis-Aconitic acid	2708843.075	2409906.487	1315533.607	2695347.533	1794289.601	1460188.445	1442243.61	2390167.966	2215941.335	2218800.453	2106104.444	1286469.789	1285173.828	1684696.772	1808188.158	1717159.514	1434758.478	2266034.147	2273752.334	1937616.904	2642751.91	1284494.993	1472329.066	2113223.15	1783181.645
Citraconate	166305.0414	281927.5201	94649.55229	132349.9371	426623.0049	38834.06161	267505.4795	161529.4903	428009.3113	342644.5114	371214.3265	314632.8821	170712.8765	137842.2993	143565.6168	188216.2817	92571.67472	61975.39999	110202.7674	201169.0859	91638.36939	366128.8721	139051.1554	360769.8748	137358.0832
Citrate	10000486.81	23025968.11	13153930.63	14092738.92	35055955.17	2855337.142	61357222.52	12298184.84	30911112.44	28549308.72	26227100.94	45325228.34	20402748.21	8290572.654	19584448.8	21711228.75	13682234.46	8523780.556	9908657.604	6951467.846	11373049.74	40091655.24	20263836.87	31761976.96	14114134.31
Deoxycholate	36437.31065	14369.48824	26877.72938	50679.94542	56825.45267	61576.75336	65928.94588	119396.027	252450.9513	154226.9677	15261.18849	38528.91556	92885.11343	107472.7118	262813.0354	308081.7331	18256.68434	43867.59797	55366.67144	66100.28835	36543.09151	72384.03575	62062.68116	119788.9084	182697.6095
Erythrose 4-phosphate	200965.6268	235989.3768	75958.48286	540444.2448	381233.2834	245095.9964	300751.6807	601029.3821	230768.2028	287358.1611	357175.606	185018.3086	438576.1746	265844.9011	307466.8506	659017.4617	157554.8944	244616.6695	435453.3984	263558.3745	392205.9058	482166.9939	554984.5782	196325.5394	348596.6076
Flavin Mononucleotide	279692.6709	286399.2288	128822.4977	725817.7578	733347.7963	1111287.961	708145.8083	606861.9845	334168.8599	301445.8358	554518.4447	467221.8237	772198.1503	333276.2921	888520.1378	875203.6051	189187.6488	226977.9743	495513.5648	704021.821	531247.3021	1497077.825	606849.9571	377519.4003	919908.131
Fructose 1,6-bisphosphate	261344.103	219772.602	165960.4089	233286.77	405950.3553	358726.8178	342478.6648	848236.2136	1218307.428	1171161.772	206878.638	226704.4582	482314.0655	1526040.434	7688854.505	3345063.378	295822.0849	386620.1168	400352.8524	605987.3602	1010935.166	1177189.657	1192871.097	604178.9147	1546816.492
Fructose 6-phosphate	27173822.04	40127769.74	13412959.52	51595621.46	34683545.99	12386545.14	33718871.46	55081476.75	19846791.56	26655823.69	53312221.19	9280924.49	33842383.79	38342277.28	45386299.42	44236541.72	35540019.79	34789737.56	40505996.18	21124328.59	47679251.74	42032070.4	62465195.53	12244099.23	33990825.78
Fumarate	399074.2894	971142.4174	811957.224	1181440.468	1818892.907	1460791.782	1190004.899	2509783.579	878592.3084	1304624.281	1441214.074	902043.0325	1478844.936	1237137.502	1771261.066	2817324.031	907860.853	1480724.27	1857103.79	2219497.129	2847981.212	2996657.675	1876567.658	3009785.233	1199259.675
Glucose	3693.04327	2325.469382	137.2668892	149.193	149.0049969	5095.007539	530.486	143.9823158	6831.336526	4397.845175	658.1536054	7053.968151		312.4882748	221.3444294	1283.962437	874.1556888	1458.830053	4707.907506	4076.659544	2488.387761		836.0256336	4357.771195	383.0955781
Glucose 6-phosphate	36030740.46	38018921.44	12656614.32	66491217.51	59353632.13	15685431.85	38542732.52	61534248.6	23625220.2	29787143.46	60905281.77	18644609.42	44584616.4	34065217.91	36490153.38	62497277.35	38626101	39406630.51	66705611.2	21158075.05	45648986.1	53347380.75	53501199.94	18067283.47	52220149.75
Glutarylcarnitine	1364.211931	805.1737843	1457.287079	4034.99004	3139.593064	3691.593111	6435.703905	2436.635955	1709.005581	654.6949169	1933.520661	2604.842087	2834.350851	4152.563305	5959.419432	3019.562498	3250.087299	765.9368622	5466.663581	4212.969994	4550.453665	5697.628713	11133.75506	5929.108389	2948.03388
Glutathione	14444566.89	14093499.1	9639337.508	15991152.95	12447806.47	6598643.396	5770145.138	13648786.8	11497295.72	9021876.295	10147642.04	7706753.629	9872827.884	12172322.4	3632240.043	14354875.39	8204874.574	4254454.387	13036392.52	5035439.932	11620536.54	14850468.98	6029089.34	12124893.75	16577481.42
Glyceraldehyde	42159.42243	53703.39664	7291.558591	3503.317335	8146.859535	64128.94658	2541.072765	2831.964371	74466.61227	51044.78906	15169.46548	78215.63628	1989.403597	25899.60044	4048.817547	15944.84888	11596.70002	6089.568088	45966.89217	81457.87705	33234.64368	9939.063075	7483.478925	79058.44031	4149.189797
Glyceraldehyde 3-phosphate	208889.7668	419739.8984	316512.7933	812728.6406	483279.1598	609136.3441	440568.8438	711712.3795	261914.4392	464734.7795	287907.2687	96048.50914	1009441.185	904518.8515	1747682.325	1060149.756	289478.1557	672712.5376	441403.1113	797847.3894	1864958.028	810429.7312	801058.2306	801707.0329	839806.5459
Guanidoacetate	64441.59671	13807.41639	13998.38832	56290.94888	22213.55444	61716.98285	24769.01792	33366.75119	46859.84176	26723.20903	28072.65582	48822.67172	32606.6139	45130.26832	54937.74555	78535.40886	30466.61334	67990.2289	46251.16225	31462.32538	47323.92069	46016.37184	33689.59528	48890.38108	64031.68858
Homocysteate	220170.8515	158101.4211	27886.83266	41747.8921	48383.4853	13398.68431	21864.05871	35046.43042	34061.52303	58835.17891	164110.5652	129142.3412	42086.74112	17351.29923	30057.97756	26377.51259	99375.02963	55244.27781	57433.24363	107203.4162	134786.0528	81714.75799	36310.91861	37507.62342	33277.70678
Hydroxyisocaproate	141171.1746	18133.17659	33872.7484	52154.63496	49057.54027	98157.71673	59357.00156	37777.09324	30731.76607	35964.0611	186010.8058	33723.46447	9672.742502	15797.78591	41194.99988	69587.12461	23137.74836	30853.46258	107430.557	20688.10004	10712.48497	8335.671859	32235.78662	21484.59979	64256.00841
Inosine	60670725.45	7984563.673	2852474.809	46716097.2	32394359.21	65189651.61	7806007.564	14623679.25	18114174.01	2826681.867	42232075.03	8314660.341	8769372.909	8617678.289	4365910.77	7105595.298	21541248.17	43343746.53	30853800.11	11523380.53	36060249.46	80100766.77	10889565.08	8797083.076	53138344.79
Isocitrate	67027.78667	211318.1052	115755.9137	201795.6128	443499.7816	47282.36366	419219.4976	168219.7809	329071.1336	407045.9199	193524.8418	171446.2956	342901.2094	259214.5169	197602.5959	343198.2334	56842.59215	49910.42659	142982.8094	265852.7858	166160.3817	519783.4301	192175.7963	628645.9301	146713.8001
Kynurenine	29280.65504	31514.30758	17563.38749	19609.2875	19149.72848	49593.89321	33946.59414	59801.4229	12931.56004	33154.67142	22380.10735	17239.16061	12642.35159	13245.95892	38426.05975	50145.16999	11173.19822	29268.74268	28504.42375	60228.92299	40738.01171	31198.91171	24346.75931	17924.72268	41071.98637
Lactate	171689115.7	90815001.74	35864150.72	105763860.5	71879910.21	174605589.7	60403359.1	95690783.15	67642081.8	75687486.68	105966319.9	56102266.24	69941913.84	84942977.71	100469270.4	90895585.02	65577292	109751159.3	148481520.8	120576106.1	65875077.32	48445867.33	109994205.2	123788959.1	109071737
Lactulose	422342.6213	197239.7083	87097.61235	131077.2138	148565.1395	452195.7485	213549.5763	80865.35764	219507.4509	145967.0352	85558.73408	190043.3272	423756.9396	159945.7331	213285.7995	185164.5071	98617.93703	189802.1581	108659.7229	165752.1199	182145.8259	372602.3046	131235.2127	196749.8732	161829.9772
Malate	4816795.228	13359343.37	11573060.19	18094411.36	23537331.98	22654740.27	18389365.97	26977254.99	11799271.46	12622344.63	19855450.31	13336403.56	16344591.97	17948434.87	19275352.54	28177959.47	14297615.89	23236895.3	18307659.9	25425918	36516730.91	33704097.92	25906018.09	36982697.96	15570526.74
Malonate	4687428.825	1287523.951	253355.472	2247189.946	1134984.997	492421.5496	1832326.294	649980.94	733438.3474	301002.9125	1797213.938	713129.9057	200065.369	167999.3879	1124244.019	1128596.761	1046450.444	2445419.036	5445387.103	1188255.567	838828.7135	2084390.823	515476.8962	1883342.746	1706210.54
Malonyl-coenzyme A	19542.41246	4134.044145	5224.646927	19512.0555	20274.98017	16000.26103	9207.116157	14873.93888	5389.116894	129851.7355	11399.56443	17859.57949	5405.222016	2517.339224	4728.588588	8165.608444	52989.23859	13956.35463	82985.79612	12236.33436	15849.72693	16932.37971	12765.08272	9712.342863	26790.2881
Mevalonate	1297412.646	131921.0291	35603.22509	221877.1898	203917.4453	690231.1983	29663.79468	132610.7746	88694.40612	54484.39907	322325.8227	44574.61357	100900.9823	121217.5854	55075.55807	194352.3254	85026.48875	101813.4749	188387.6745	123327.2062	422179.8369	60414.30248	342062.0049	19350.05056	399750.6215
N-Acetyl-L-Alanine	231783.8193	126232.5912	86134.35102	251098.5241	208544.2516	4949440.426	151428.0299	187279.8676	137670.1568	130112.0865	133916.729	141550.151	120973.0806	131209.5028	186573.2045	184775.9728	55014.55632	171435.465	163939.7153	259880.1078	241620.6772	196317.5835	195878.8664	163419.1383	185280.5047
N-Carbamoyl-L-aspartate	18681.80922	27205.91003	5204.848079	15087.03381	10993.61978	16418.25779	10444.90987	11847.83792	15323.95788	25707.98171	2835.148649	16868.5401	3729.390587	40043.98404	6877.161711	8934.313963	4254.140007	39149.21278	17306.90871	7183.910453	62048.36237	29295.31531	10880.4067	12737.42948	14442.98634
Niacinamide	12269.38667	6939.423444	12339.71436	7760.997347	22220.69375	173797.6068			9545.295779	8041.35364	16434.65078	3907.01277	2457.975297		13813.2103	7133.758534	7878.446003	19838.46625	9863.790477	13481.0128					18262.87699
Nicotinamide adenine dinucleotide	1454571.697	3205591.16	1567485.542	4462967.321	4333108.191	9901.338846	6425873.668	4933311.714	3970902.612	4045900.584	2953422.82	6110494.49	3995479.018	1917243.482	6244434.404	5733306.486	558648.2484	1236664.503	3900950.111	6295737.715	482934.502	9548852.677	4679659.381	7734383.912	3723571.858
Nicotinamide adenine dinucleotide phosphate	6185.390555	14859.87843	6672.38436	30802.71592	18255.38106	5154.306421	27590.03697	22333.96991	46092.47894	37636.49877	11031.78175	29996.86584	19053.3652	60289.8837	69268.12275	50041.69486	4890.682199	16768.9176	19737.98211	17211.37533	28536.47059	43762.9152	31477.02939	31392.92276	47612.05995
Nicotinate	453815.0066	165625.9592	6257.401678	21130.64887	13880.83582	15316.48819	23855.84707	11181.03815	36070.39929	5956.699721	20974.92734	396844.2884	7810.833578	7120.521681	8111.944447	4202.115665	7174.417153	5062.864905	4692.822341	6508.432672	5797.099088	3919.250683	100553.4428	7465.883922	5289.083056
Oxaloacetate	286485.2175	134569.0569	68553.58998	247806.2105	269451.1952	320888.1743	594033.3735	184722.2856	258097.7311	213824.4196	180176.9206	144357.5922	177572.5282	305460.1507	232216.6132	161073.0816	135779.5021	274765.1774	474945.3475	320061.292	752941.1871	1020280.197	248213.4147	1445621.488	366087.6869
Oxidized glutathione	1812858.306	1930929.614	1627712.067	3715787.357	4361276.499	632091.7713	3032942.904	3002662.996	4565154.795	3183652.303	2307295.122	2068938.503	2812821.477	2453264.778	7321647.391	6356705.966	891753.2985	1825382.938	4488036.961	6075372.798	3424384.786	7212827.401	4895534.924	3811239.178	5633666.936
p-aminobenzoate	27317.23496	9637.298005	13677.74601	29779.18042	33250.70517	864585.5781	17979.06988	26321.12964	14661.96925	3905.425877	49107.37599	10101.50989	11630.56951	7567.909926	3908.585363	13031.16558	14472.66552	43612.62899	43355.91776	7139.071904	22380.37729	26673.71954	9840.52324	11877.21608	40581.96906
Phenyllactic acid	67249.96544	9653.316311	23348.7742	39801.68108	15099.45509	47047.55438	14706.90239	14566.88623	21199.80527	27277.41059	145509.6064	23999.79821	2494.188441	4139.064305	33233.84249	46671.41838	5699.406827	4385.352547	15282.70517	20965.90362			6319.73783	7438.107171	37203.58858
Phosphoenolpyruvate	62248.39684	16942.96692	30919.59179	32813.58038	39809.20496	64365.85372	47118.45828	36536.35194	41220.13913	31100.63748	44697.49514	28674.54265	24771.14591	18075.60496	40341.90584	63595.55359	15302.58944	23709.22782	86664.5121	32227.68689	27269.94404	33196.37014	39511.5694	51616.9943	32723.74293
Prephenate	3955.898	3347.991912	2289.794852	2221.475751	2026.913722	1388.657422	3758.804624	2776.422632	2622.675465	2196.057702	4534.934434	2346.301841	1805.471752	3378.229318	1914.983704	2054.581332	4009.20399	4559.1948	1673.726882	3028.53803	1362.613649	1474.346439		1682.087424	2804.560864
Pyroglutamate	35206.91146	30438.26922	100579.1378	78116.5561	126296.1386	220911.0129	58957.56401	31616.3925	25712.69317	23827.55951	56627.2222	29856.71565	36219.5902	29239.08529	29176.93497	41657.52798	36956.9044	29700.89039	80980.49041	46954.30983	75868.93735	171103.3922	24968.24621	28643.7837	85347.11769
Pyrophosphate	1001867.676	374697.284	150760.0742	1029411.183	753154.8368	5034309.029	631918.6166	551009.2581	1844920.444	862827.4554	320323.7877	1192857.524	525249.8352	674183.1053	1683954.087	720956.9801	74522.74549	382724.2993	480589.8868	853031.889	614735.0293	1349874.346	411218.3793	650525.8573	1835667.351
Reduced nicotinamide Adenine Dinucleotide	316803.4872	750772.8553	359481.1699	1012403.19	889749.6609	1262.63711	1361461.821	860813.0197	861416.4627	770927.3107	515300.8239	1143234.423	811977.4569	480219.7657	1330386.443	1313494.644	165205.4861	244900.9679	884480.5936	1401677.104	156899.0441	2264612.891	959611.4545	1516116.37	732627.4761
Reduced nicotinamide adenine dinucleotide phosphate	10201.88099	55989.96505	10915.60638	65093.5979	105942.543	2081.406655	204499.3757	122534.8735	287118.5362	195531.7017	73089.31544	139598.0151	93083.87834	157600.3606	481606.56	211073.6439	17069.18081	50938.98653	65893.63177	138862.3993	49531.50573	458296.2462	207360.7493	297390.044	199670.7599
Saccharopine	109994.4829	81885.60866	72774.64416	107518.0483	62894.73825	59881.45522	69185.68117	63931.66207	78135.30345	71891.62824	87888.28808	113945.8671	60255.2979	70029.05981	52691.92774	50597.73927	73252.80548	69954.83831	59992.71455	45001.48682	23632.1215	20415.96443	35034.22198	36651.66343	52243.71353
S-adenosyl-L-homocysteine	186213.6272	81823.73293	46884.41988	216981.3535	139856.6369	493352.5812	65372.07277	103220.6328	109473.9021	69044.92596	196739.7634	77619.54685	85197.9956	94104.31179	79774.28501	90715.70462	82832.09041	227843.3472	129250.6578	89823.84621	124312.285	193922.6911	92298.19079	59726.03268	250853.1763
Succinate	27057343.99	8200715.534	11980779.54	27024328.35	11966168.55	26220428.3	18599283.6	31872665.51	12659792.57	12159965.57	15075486.32	18637887.4	18246865.9	15053737.67	22213222.21	23727767.7	11288007.91	18551867.44	27184227.65	23211133.96	30758232.42	39768830.72	15361250.81	26548367.86	21954406.74
Taurodeoxycholate	4636.400697	2684.705687	1514.096202	3592.932142	1806.609584	1063.964987	1513.369254	1478.296953	733.6294713	442.8692503	5639.649274	1200.351632	806.1234931	1699.140364	14408.83365	13306.86872	4156.807852	1382.451834	2251.529986	13362.81262	1280.257526	1829.867051	1794.427956	911.5362185	8000.621074
Thiamine pyrophosphate	364020.1634	39659.45971	98760.73415	45174.50347	43605.41978	10140.44274	88229.40102	73987.50809	52879.51458	37839.82009	44972.73903	23518.49499	35168.58939	62165.5812	138708.1229	47808.38404	48283.37966	94214.22671	68565.55306	110232.4854	125519.4363	71925.93141	121881.9001	37631.8126	142880.4759
Thymidine	54068.2655	37025.59786	27322.2756	69167.91115	100770.6475	108740.3076	76438.79278	57480.49483	118465.1837	138685.887	63923.59086	100043.9113	75232.29121	108485.3694	109551.8934	126945.0297	32965.11596	58799.60981	97523.71616	75405.98316	94733.3479	122536.0765	74121.87236	79203.77702	113156.2314
Uracil	659402.8113	79429.20326	147582.9734	236597.5581	108274.5331	20208427.17		423384.4693	36877.19574		309093.3431		139212.7117	116104.8059		67165.70412	157211.7238	332632.6241	1149518.641		246708.3546	108636.6203	128827.6158		113273.8409
Urate	4642330.952	2179412.794	786926.1272	5589615.151	1429410.456	3662204.083	2956972.19	3765949.398	3355548.466	2795318.823	1285561.686	3167720.767	3203561.94	1852935.872	4881249.875	3044314.554	429808.2754	5478735.661	2894936.18	4307223.724	4798568.531	1285668.065	2328263.169	1772666.582	2858564.73
Uridine 5'-diphosphate	5798.022526	12030.69102	14791.52728	9690.609545	22014.27691	1253.288674	37279.74218	41028.8745	33034.58129	42435.05211	6633.676922	18048.46038	33550.42308	37712.7018	109581.6254	33547.10091	5919.996169	10641.96263	24763.37102	30698.18387	33056.19376	14466.14915	36141.27039	24319.80947	48915.35743
Uridine diphosphate-N-acetylglucosamine	825.6825447	548.8031055		672.836715	728.217546	32104.24444	857.0678414	711.8864343	1123.458635	2676.458764	765.5825399	890.6842722	636.5098902	1347.140241	1621.880496	1563.434889	908.895619	1310.135328	1202.21841	871.5057088	1078.303148	338.9111945	1103.840248	728.3903735	1372.57941
Xanthosine	1201.991878		451.4015467		994.4308422	171900.1234		581.3240493			2765.137359					993.076415	857.6936461	1083.141907	4702.855894						
Xanthurenate	3944.00547	3164.600695	5724.790406	5012.844308	6990.428062	210006.2702	9812.005211	6625.617514	4414.316801	9600.237499	9038.069584	20796.34804	2524.187884	3107.051632	5546.513804	7438.518027	5543.435487	12640.40353	14476.81438	5023.865742	6855.424336	10871.13842	10079.5747	2980.252084	6672.374602
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
phosphocreatine	C02305
2-Aminoadipate	C00956
2-Hydroxy-2-methylbutyrate
2-Hydroxyglutarate	C02630
2-Isopropylmalate	C02504
2-Ketohexanoate	C00902
3-Hydroxybutyrate	C01089
3-Hydroxykynurenine	C03227
3-Methyl-2-oxobutyrate	C00141
3-Phosphoglycerate	C00597
3-Ureidopropionate	C02642
Acetyl-CoA	C00024
Adenosine diphosphate	C00008
Adenosine monophosphate	C00020
Adenosine triphosphate	C00002
Allantoin	C01551
Anthranilate	C00108
Arginosuccinate	C03406
Ascorbate	C00072
Biotin	C00120
Cholesterol sulfate	C18043
cis-Aconitic acid	C00417
Citraconate	C02226
Citrate	C00158
Deoxycholate	C04483
Erythrose 4-phosphate	C00279
Flavin Mononucleotide	C00061
Fructose 1,6-bisphosphate	C00354
Fructose 6-phosphate	C00085
Fumarate	C00122
Glucose	C00031
Glucose 6-phosphate	C00092
Glutarylcarnitine
Glutathione	C00051
Glyceraldehyde	C02154
Glyceraldehyde 3-phosphate	C00661
Guanidoacetate	C00581
Homocysteate	C16511
Hydroxyisocaproate
Inosine	C00294
Isocitrate	C00311
Kynurenine	C00328
Lactate	C00186
Lactulose	C07064
Malate	C00149
Malonate	C00383
Malonyl-coenzyme A	C00083
Mevalonate	C02104
N-Acetyl-L-Alanine
N-Carbamoyl-L-aspartate	C00438
Niacinamide	C00153
Nicotinamide adenine dinucleotide	C00857
Nicotinamide adenine dinucleotide phosphate	C00006
Nicotinate	C00253
Oxaloacetate	C00036
Oxidized glutathione	C00127
p-aminobenzoate	C00568
Phenyllactic acid	C01479
Phosphoenolpyruvate	C00074
Prephenate	C00254
Pyroglutamate	C01879
Pyrophosphate	C00013
Reduced nicotinamide Adenine Dinucleotide	C00004
Reduced nicotinamide adenine dinucleotide phosphate	C00005
Saccharopine	C00449
S-adenosyl-L-homocysteine	C00021
Succinate	C00042
Taurodeoxycholate	C05463
Thiamine pyrophosphate	C00068
Thymidine	C00214
Uracil	C00106
Urate	C00366
Uridine 5'-diphosphate	C00015
Uridine diphosphate-N-acetylglucosamine
Xanthosine	C01762
Xanthurenate	C02470
METABOLITES_END
#END