#METABOLOMICS WORKBENCH sdelci_lab_12_20220719_005642 DATATRACK_ID:3354 STUDY_ID:ST002234 ANALYSIS_ID:AN003644 PROJECT_ID:PR001424
VERSION             	1
CREATED_ON             	July 22, 2022, 9:12 am
#PROJECT
PR:PROJECT_TITLE                 	U2OS Etoposide-PRDX1 metabolomics
PR:PROJECT_TYPE                  	MS quantitative analysis
PR:PROJECT_SUMMARY               	A metabolic map of the DNA damage response identifies PRDX1 in nuclear ROS
PR:PROJECT_SUMMARY               	scavenging and aspartate synthesis. While cellular metabolism impacts the DNA
PR:PROJECT_SUMMARY               	damage response, a systematic understanding of the metabolic requirements that
PR:PROJECT_SUMMARY               	are crucial for DNA damage repair has yet to be achieved. Here, we investigate
PR:PROJECT_SUMMARY               	the metabolic enzymes and processes that are essential when cells are exposed to
PR:PROJECT_SUMMARY               	DNA damage. By integrating functional genomics with chromatin proteomics and
PR:PROJECT_SUMMARY               	metabolomics, we provide a detailed description of the interplay between
PR:PROJECT_SUMMARY               	cellular metabolism and the DNA damage response. Subsequent analysis identified
PR:PROJECT_SUMMARY               	Peroxiredoxin 1, PRDX1, as fundamental for DNA damage repair. During the DNA
PR:PROJECT_SUMMARY               	damage response, PRDX1 translocates to the nucleus where it is required to
PR:PROJECT_SUMMARY               	reduce DNA damage-induced nuclear reactive oxygen species levels. Moreover,
PR:PROJECT_SUMMARY               	PRDX1 controls aspartate availability, which is required for the DNA damage
PR:PROJECT_SUMMARY               	repair-induced upregulation of de novo nucleotide synthesis. Loss of PRDX1 leads
PR:PROJECT_SUMMARY               	to an impairment in the clearance of γΗ2ΑΧ nuclear foci, accumulation of
PR:PROJECT_SUMMARY               	replicative stress and cell proliferation defects, thus revealing a crucial role
PR:PROJECT_SUMMARY               	for PRDX1 as a DNA damage surveillance factor.
PR:INSTITUTE                     	CRG
PR:DEPARTMENT                    	GRSC
PR:LABORATORY                    	Sdelci lab
PR:LAST_NAME                     	Kourtis
PR:FIRST_NAME                    	Savvas
PR:ADDRESS                       	Carrer del Dr. Aiguader, 88, 08003 Barcelona
PR:EMAIL                         	savvas.kourtis@crg.eu
PR:PHONE                         	653549060
#STUDY
ST:STUDY_TITLE                   	A metabolic map of the DNA damage response identifies PRDX1 in nuclear ROS
ST:STUDY_TITLE                   	scavenging and aspartate synthesis
ST:STUDY_SUMMARY                 	Targetted metabolomics in U2OS PRDX1 WT and PRDX1-/- While cellular metabolism
ST:STUDY_SUMMARY                 	impacts the DNA damage response, a systematic understanding of the metabolic
ST:STUDY_SUMMARY                 	requirements that are crucial for DNA damage repair has yet to be achieved.
ST:STUDY_SUMMARY                 	Here, we investigate the metabolic enzymes and processes that are essential when
ST:STUDY_SUMMARY                 	cells are exposed to DNA damage. By integrating functional genomics with
ST:STUDY_SUMMARY                 	chromatin proteomics and metabolomics, we provide a detailed description of the
ST:STUDY_SUMMARY                 	interplay between cellular metabolism and the DNA damage response. Subsequent
ST:STUDY_SUMMARY                 	analysis identified Peroxiredoxin 1, PRDX1, as fundamental for DNA damage
ST:STUDY_SUMMARY                 	repair. During the DNA damage response, PRDX1 translocates to the nucleus where
ST:STUDY_SUMMARY                 	it is required to reduce DNA damage-induced nuclear reactive oxygen species
ST:STUDY_SUMMARY                 	levels. Moreover, PRDX1 controls aspartate availability, which is required for
ST:STUDY_SUMMARY                 	the DNA damage repair-induced upregulation of de novo nucleotide synthesis. Loss
ST:STUDY_SUMMARY                 	of PRDX1 leads to an impairment in the clearance of γΗ2ΑΧ nuclear foci,
ST:STUDY_SUMMARY                 	accumulation of replicative stress and cell proliferation defects, thus
ST:STUDY_SUMMARY                 	revealing a crucial role for PRDX1 as a DNA damage surveillance factor.
ST:INSTITUTE                     	CRG
ST:DEPARTMENT                    	GRSC
ST:LABORATORY                    	Sdelci_lab
ST:LAST_NAME                     	Kourtis
ST:FIRST_NAME                    	Savvas
ST:ADDRESS                       	Carrer del Dr. Aiguader, 88, 08003 Barcelona, Barcelona, barcelona, 08003, Spain
ST:EMAIL                         	savvas.kourtis@crg.eu
ST:STUDY_TYPE                    	Targetted metabolomics in U2OS PRDX1 WT and PRDX1-/-
ST:PHONE                         	653549060
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	109752	109752	Genotype:WT | Treatment:Untreated	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109752_20210625.d
SUBJECT_SAMPLE_FACTORS           	109753	109753	Genotype:WT | Treatment:Untreated	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109753_20210625.d
SUBJECT_SAMPLE_FACTORS           	109754	109754	Genotype:WT | Treatment:Untreated	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109754_20210625.d
SUBJECT_SAMPLE_FACTORS           	109755	109755	Genotype:WT | Treatment:Etop-0h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109755_20210625.d
SUBJECT_SAMPLE_FACTORS           	109756	109756	Genotype:WT | Treatment:Etop-0h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109756_20210625.d
SUBJECT_SAMPLE_FACTORS           	109757	109757	Genotype:WT | Treatment:Etop-0h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109757_20210625.d
SUBJECT_SAMPLE_FACTORS           	109758	109758	Genotype:WT | Treatment:Etop-8h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109758_20210625.d
SUBJECT_SAMPLE_FACTORS           	109759	109759	Genotype:WT | Treatment:Etop-8h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109759_20210625.d
SUBJECT_SAMPLE_FACTORS           	109760	109760	Genotype:WT | Treatment:Etop-8h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109760_20210625.d
SUBJECT_SAMPLE_FACTORS           	109761	109761	Genotype:WT | Treatment:Etop-24h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109761_20210625.d
SUBJECT_SAMPLE_FACTORS           	109762	109762	Genotype:WT | Treatment:Etop-24h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109762_20210625.d
SUBJECT_SAMPLE_FACTORS           	109763	109763	Genotype:WT | Treatment:Etop-24h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109763_20210625.d
SUBJECT_SAMPLE_FACTORS           	109764	109764	Genotype:WT | Treatment:Noco-18h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109764_20210625.d
SUBJECT_SAMPLE_FACTORS           	109765	109765	Genotype:WT | Treatment:Noco-18h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109765_20210625.d
SUBJECT_SAMPLE_FACTORS           	109766	109766	Genotype:WT | Treatment:Noco-18h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109766_20210625.d
SUBJECT_SAMPLE_FACTORS           	109767	109767	Genotype:WT | Treatment:Noco-23h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109767_20210625.d
SUBJECT_SAMPLE_FACTORS           	109768	109768	Genotype:WT | Treatment:Noco-23h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109768_20210625.d
SUBJECT_SAMPLE_FACTORS           	109769	109769	Genotype:WT | Treatment:Noco-23h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109769_20210625.d
SUBJECT_SAMPLE_FACTORS           	109770	109770	Genotype:PRDX1 KO | Treatment:Untreated	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109770_20210625.d
SUBJECT_SAMPLE_FACTORS           	109771	109771	Genotype:PRDX1 KO | Treatment:Untreated	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109771_20210625.d
SUBJECT_SAMPLE_FACTORS           	109772	109772	Genotype:PRDX1 KO | Treatment:Untreated	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109772_20210625.d
SUBJECT_SAMPLE_FACTORS           	109773	109773	Genotype:PRDX1 KO | Treatment:Etop-0h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109773_20210625.d
SUBJECT_SAMPLE_FACTORS           	109774	109774	Genotype:PRDX1 KO | Treatment:Etop-0h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109774_20210625.d
SUBJECT_SAMPLE_FACTORS           	109775	109775	Genotype:PRDX1 KO | Treatment:Etop-0h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109775_20210625.d
SUBJECT_SAMPLE_FACTORS           	109776	109776	Genotype:PRDX1 KO | Treatment:Etop-8h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109776_20210625.d
SUBJECT_SAMPLE_FACTORS           	109777	109777	Genotype:PRDX1 KO | Treatment:Etop-8h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109777_20210625.d
SUBJECT_SAMPLE_FACTORS           	109778	109778	Genotype:PRDX1 KO | Treatment:Etop-8h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109778_20210625.d
SUBJECT_SAMPLE_FACTORS           	109779	109779	Genotype:PRDX1 KO | Treatment:Etop-24h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109779_20210625.d
SUBJECT_SAMPLE_FACTORS           	109780	109780	Genotype:PRDX1 KO | Treatment:Etop-24h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109780_20210625.d
SUBJECT_SAMPLE_FACTORS           	109781	109781	Genotype:PRDX1 KO | Treatment:Etop-24h	Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109781_20210625.d
#COLLECTION
CO:COLLECTION_SUMMARY            	For metabolite collection, plates containing 0.2-0.4 million cells per well were
CO:COLLECTION_SUMMARY            	gently washed with 75mM ammonium carbonate buffer pH 7.4 at room temperature,
CO:COLLECTION_SUMMARY            	transferred on ice, and metabolites were extracted with 80:20 ice-cold MeOH:H2O
CO:COLLECTION_SUMMARY            	solution. Cells were scraped off and samples were collected in tubes, then snap
CO:COLLECTION_SUMMARY            	frozen in liquid nitrogen to stop all metabolic reactions.
CO:SAMPLE_TYPE                   	U2OS cells
#TREATMENT
TR:TREATMENT_SUMMARY             	U2-OS cells were seeded in 6 well plates. Etoposide treatment (1μM for 3 hours)
TR:TREATMENT_SUMMARY             	was performed at different times to be able to terminate the experiment and
TR:TREATMENT_SUMMARY             	extract the metabolites simultaneously for all samples. At the last timepoint
TR:TREATMENT_SUMMARY             	– treatment for the no release samples – the medium was changed in all wells
TR:TREATMENT_SUMMARY             	in order to have growth medium of the same composition at the time of metabolite
TR:TREATMENT_SUMMARY             	extraction. Each sample was prepared in triplicates.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Once all wells have been collected, samples were thawed and centrifuged in a
SP:SAMPLEPREP_SUMMARY            	table-top centrifuge at maximum speed at 4 degrees. Supernatants containing
SP:SAMPLEPREP_SUMMARY            	metabolites were transferred into HPLC vial and stored at -80 degrees until
SP:SAMPLEPREP_SUMMARY            	processing by the metabolomics facility (Pro-Met, CeMM). Cleared extracts were
SP:SAMPLEPREP_SUMMARY            	dried under nitrogen. Samples were taken up in MS-grade water and mixed with the
SP:SAMPLEPREP_SUMMARY            	heavy isotope labeled internal standard mix.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	A 1290 Infinity II UHPLC system (Agilent Technologies) coupled with a 6470
CH:CHROMATOGRAPHY_SUMMARY        	triple quadrupole mass spectrometer (Agilent Technologies) was used for the
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS/MS analysis. The chromatographic separation for samples was carried out on
CH:CHROMATOGRAPHY_SUMMARY        	a ZORBAX RRHD Extend-C18, 2.1 x 150 mm, 1.8 µm analytical column (Agilent
CH:CHROMATOGRAPHY_SUMMARY        	Technologies). The column was maintained at a temperature of 40°C and 4 µL of
CH:CHROMATOGRAPHY_SUMMARY        	sample was injected per run. The mobile phase A was 3% methanol (v/v), 10 mM
CH:CHROMATOGRAPHY_SUMMARY        	tributylamine, 15 mM acetic acid in water and mobile phase B was 10 mM
CH:CHROMATOGRAPHY_SUMMARY        	tributylamine, 15 mM acetic acid in methanol. The gradient elution with a flow
CH:CHROMATOGRAPHY_SUMMARY        	rate of 0.25 mL/min was performed for a total time of 24 min. Afterwards
CH:CHROMATOGRAPHY_SUMMARY        	back-flushing of the column using a 6port/2-position divert valve was carried
CH:CHROMATOGRAPHY_SUMMARY        	out for 8 min using acetonitrile, followed by 8 min of column equilibration with
CH:CHROMATOGRAPHY_SUMMARY        	100% mobile phase A. The triple quadrupole mass spectrometer was operated in
CH:CHROMATOGRAPHY_SUMMARY        	negative electrospray ionization mode, spray voltage 2 kV, gas temperature 150
CH:CHROMATOGRAPHY_SUMMARY        	°C, gas flow 1.3 L/min, nebulizer 45 psi, sheath gas temperature 325 °C,
CH:CHROMATOGRAPHY_SUMMARY        	sheath gas flow 12 L/min. The metabolites of interest were detected using a
CH:CHROMATOGRAPHY_SUMMARY        	dynamic MRM mode.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Agilent Zorbax RRHD SB-C18 (100 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6470 TQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The chromatographic separation for samples was carried out on a ZORBAX RRHD
MS:MS_COMMENTS                   	Extend-C18, 2.1 x 150 mm, 1.8 µm analytical column (Agilent Technologies). The
MS:MS_COMMENTS                   	column was maintained at a temperature of 40°C and 4 µL of sample was injected
MS:MS_COMMENTS                   	per run. The mobile phase A was 3% methanol (v/v), 10 mM tributylamine, 15 mM
MS:MS_COMMENTS                   	acetic acid in water and mobile phase B was 10 mM tributylamine, 15 mM acetic
MS:MS_COMMENTS                   	acid in methanol. The gradient elution with a flow rate of 0.25 mL/min was
MS:MS_COMMENTS                   	performed for a total time of 24 min. Afterwards back-flushing of the column
MS:MS_COMMENTS                   	using a 6port/2-position divert valve was carried out for 8 min using
MS:MS_COMMENTS                   	acetonitrile, followed by 8 min of column equilibration with 100% mobile phase
MS:MS_COMMENTS                   	A. The triple quadrupole mass spectrometer was operated in negative electrospray
MS:MS_COMMENTS                   	ionization mode, spray voltage 2 kV, gas temperature 150 °C, gas flow 1.3
MS:MS_COMMENTS                   	L/min, nebulizer 45 psi, sheath gas temperature 325 °C, sheath gas flow 12
MS:MS_COMMENTS                   	L/min. The metabolites of interest were detected using a dynamic MRM mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	au
MS_METABOLITE_DATA_START
Samples	109752	109753	109754	109755	109756	109757	109758	109759	109760	109761	109762	109763	109764	109765	109766	109767	109768	109769	109770	109771	109772	109773	109774	109775	109776	109777	109778	109779	109780	109781
Factors	Genotype:WT | Treatment:Untreated	Genotype:WT | Treatment:Untreated	Genotype:WT | Treatment:Untreated	Genotype:WT | Treatment:Etop-0h	Genotype:WT | Treatment:Etop-0h	Genotype:WT | Treatment:Etop-0h	Genotype:WT | Treatment:Etop-8h	Genotype:WT | Treatment:Etop-8h	Genotype:WT | Treatment:Etop-8h	Genotype:WT | Treatment:Etop-24h	Genotype:WT | Treatment:Etop-24h	Genotype:WT | Treatment:Etop-24h	Genotype:WT | Treatment:Noco-18h	Genotype:WT | Treatment:Noco-18h	Genotype:WT | Treatment:Noco-18h	Genotype:WT | Treatment:Noco-23h	Genotype:WT | Treatment:Noco-23h	Genotype:WT | Treatment:Noco-23h	Genotype:PRDX1 KO | Treatment:Untreated	Genotype:PRDX1 KO | Treatment:Untreated	Genotype:PRDX1 KO | Treatment:Untreated	Genotype:PRDX1 KO | Treatment:Etop-0h	Genotype:PRDX1 KO | Treatment:Etop-0h	Genotype:PRDX1 KO | Treatment:Etop-0h	Genotype:PRDX1 KO | Treatment:Etop-8h	Genotype:PRDX1 KO | Treatment:Etop-8h	Genotype:PRDX1 KO | Treatment:Etop-8h	Genotype:PRDX1 KO | Treatment:Etop-24h	Genotype:PRDX1 KO | Treatment:Etop-24h	Genotype:PRDX1 KO | Treatment:Etop-24h
Galactosamine																														
Arginine	15.3656	14.8871	12.3753	8.4776	6.8376	8.8837	12.2998	11.6579	12.576	7.7313	8.1654	11.1575	8.0804	8.0182	4.5205	6.3208	10.5449	3.2579	11.2603	7.9035	9.7519	14.7746	12.2996	9.3243	8.6741	12.2809	14.6226	6.4545	5.7053	2.7144
Canavanine																														
Histidine	9.3653	9.0644	6.4828	6.8416	5.1334	6.3776	7.4549	5.9798	6.6998	6.3838	5.4997	5.9236	5.7422	3.7904	4.1083	4.1044	6.6303	3.5461	7.5272	6.3953	7.6059	8.9953	6.8016	7.6575	7.5769	6.2075	9.4899	5.6704	5.0566	5.2842
Thiamine	9.9186	9.325	8.5761	7.9218	7.1613	6.5518	8.5174	7.2809	8.9651	6.6693	6.7826	7.0463	7.0835	6.2487	4.6798	5.2712	7.5721	4.9473	8.8272	6.9466	8.2437	9.6825	8.8638	9.3748	7.446	8.879	11.2842	7.5605	7.359	6.147
Pyridoxamine																														
Carnitine	2.7256	1.5421	2.2649	2.3823	1.4011	1.3216	1.9522	1.1383	1.479	2.3255	1.2205	1.6758	1.6175	0.8566	1.0875	1.134	0.8317	0.601	1.7969	2.0552	2.2275	3.3087	2.0238	1.3344	0.8966	3.1815	1.9826	2.5639	2.7861	1.2142
Asparagine	2.2812	1.8353	2.0519	1.5916	1.6049	1.5421	2.1389	2.0438	1.8862	1.2361	1.6202	1.5857	1.291	1.1446	1.1801	0.9575	1.3011	1.2315	2.7153	1.8761	2.0706	2.0258	2.155	2.0914	2.1999	2.6749	3.6279	2.5028	2.5326	2.854
Serine	42.1725	32.9786	33.1483	26.7109	25.6799	25.1093	29.2711	23.2593	27.2076	26.8946	26.9747	25.3298	23.4889	20.3262	17.2983	17.4556	22.8291	14.9555	38.8741	27.4188	37.822	36.117	32.8518	38.758	29.321	33.4785	38.8747	29.3052	29.4196	27.0184
Cystathionine	7.7678	5.8698	6.258	2.7184	4.0171	4.1256	3.3942	3.0466	6.1952	2.8938	3.8597	3.9284	3.0468	1.9742	1.9299	0.632	2.4843	1.5104	9.0371	7.8246	11.5157	8.5389	5.2475	9.4877	6.1424	8.3596	7.905	5.8452	7.7939	7.8463
Glycine	85.5216	66.2881	62.0393	59.3528	49.4734	52.0182	62.0829	59.3334	65.5351	51.1677	61.9478	63.3916	44.6007	49.3007	43.1013	34.2166	54.8872	38.0363	69.2679	56.671	68.5922	66.029	61.777	72.3833	64.8206	65.3166	74.2725	64.4271	65.6289	61.8871
Aminobutyric acid																														
Glutamine	299.0477	236.6591	209.9349	166.8216	168.3071	158.8527	200.4719	165.0445	194.3634	156.2981	175.5044	176.8805	150.4143	134.7426	124.2244	105.3366	160.3872	96.628	242.6377	170.3414	240.4808	223.0713	223.969	238.4088	195.8544	226.5132	270.8332	181.7906	179.9002	180.3801
Cystine	3.8883	3.0288	1.1303	1.5752	0.3363	1.0141	0.8844	0.3761	1.0145	0.4858	0.415	0.3601	0.4117	0.4332	0.1883	0.5113	0.6509	0.2569	1.2136	0.4648	0.5691	1.0527	0.6592	0.6064	0.3677	0.3446	0.7204	0.0652	0.3602	0.2658
Hydroxy-proline	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Taurine	60.0054	53.8435	50.7197	50.6355	45.7888	44.453	56.1982	51.5985	56.1831	59.5475	63.5548	68.5413	41.5349	42.0158	39.3854	34.5499	46.9045	35.3896	53.7148	48.3268	54.8246	51.2847	56.2626	62.3486	46.8131	57.7112	61.7725	56.156	68.1773	63.2022
Hexose	406.6976	401.2341	275.4401	293.3597	214.6782	270.0779	315.071	151.2953	287.3922	274.7096	301.4032	283.1982	274.534	233.9714	152.5091	180.8886	317.4908	161.3299	341.137	255.1396	290.904	386.2998	371.7408	310.0461	262.798	275.3527	353.4108	251.8229	204.6044	201.4615
Pentose	158.6839	145.2635	103.6428	104.636	75.2195	97.4514	123.0876	88.5394	108.4932	110.7686	99.5541	95.4611	106.9955	81.3799	56.9975	67.7846	121.3217	55.3627	134.7537	81.0049	97.6517	144.313	132.4059	110.9224	94.4735	96.5919	131.0563	94.0269	66.1249	71.9681
Citrulline	0.1844	0.1294	0.1646	0.0131	0	0.0087	0.0584	0	0.0653	0	0.0519	0.0319	0	0	0	0	0.0532	0	0.1216	0.0435	0.0384	0.1356	0.1222	0.077	0	0.1456	0.1691	0.0098	0.0344	0.0148
Threonine	70.3965	59.7692	56.3662	46.6675	45.8708	43.0972	51.099	43.655	50.146	44.2702	43.5711	47.2158	38.878	36.7123	31.0667	30.8678	43.9619	29.1249	66.7162	50.8078	64.776	59.5582	58.5992	66.9666	52.8789	59.4297	70.3488	50.3956	53.0276	51.1492
Homoserine	0.8355	1.1098	1.2687	0.4992	0.2118	0.6318	0.5693	0.1939	0.1462	0.5604	0.5264	1.3916	0.0144	0.2696	0.7308	0.0026	0.8273	0.5337	0.8021	0.7275		1.1664	0.2708	0.3336	0.5692	0.5254	0.4679		0.198	0.373
Arabitol	0.0762	0.1014	0.0393	0.0606	0.0317	0.0639	0.0832	0.0625	0.0687	0.0454	0.0158	0.0787	0.0305	0.0485	0.0164	0.0199	0.0353	0.0137	0.0326	0.0312	0.0378	0.0241	0.049	0.075	0.0482	0.0447	0.0653	0.0762	0.0575	0.0399
Xylitol	0.3084	0.7347	0.7816	0.4572	0	0	0.8082	0	0.5585	0.3745	0.099	0.1954	0.1879	0.7911	0	0.1113	0.3175	0.0335	0.4326	0.212	0.4863	0.3841	0.3045	0.594	0.4865	0.7393	1.0842	0.5012	0.2654	0.0625
Creatine	39.284	30.6781	32.2781	35.7827	37.6893	28.4883	41.6133	36.2454	49.2655	40.7048	45.1263	46.6833	25.9191	32.7373	40.359	21.5	37.4026	26.9716	39.6781	34.7171	41.1631	40.8039	45.2733	50.1784	43.8466	58.7993	57.9765	46.6894	60.6661	60.3208
Allantoin	1.236	1.3456	0.5734	0.9172	1.1092	0.7189	0.9016	0.739	0.945	1.1343	0.7442	0.7484	0.7416	0.5942	0.324	0.4721	1.0348	0.4463	1.1843	1.4548	0.7838	1.6358	0.9558	0.8951	1.1275	0.8501	1.5445	0.7836	0.4294	0.4801
Proline	1.2545	3.781	4.4347	5.3465	3.5292	2.5279	3.1474		4.1396	5.8747	4.81	6.5402	1.2876		1.217	1.6104	3.5222	2.4159	4.9499	6.744	3.1445	4.7981	6.178	9.7502	2.7415	6.4208	2.1622	6.4	5.6651	10.8571
Cytosine																														
Guanidobutyric acid																														
N-Acetyl galactosamine																														
Creatinine	0.7882	0.8783	0.345	0.6917	0.4246	0.4067	1.0891	0.8945	0.3609	0.9489	0.6852	0.6566	0.3294	0.506	0.1214	0.4329	0.7396	0.3127	1.0514	0.7848	0.7036	1.1966	0.8728	1.1047	0.8125	1.2226	1.1098	0.8449	0.7039	0.8826
Acetylcarnitine		0.8174	0.155	0.9789	0.1346	0.2117	0.9836	1.4164	1.2426	1.9408	1.0888	0.9108	0.392	1.2234	0.3343	0.4192	1.7384	0.9214	0.8859	0.8127	1.2128	1.1792	1.3725	0.3977		1.1572	0.8951	0.4916	1.1083	0.7194
Deoxyribose																														
Ribonic acid gamma lactone	0.3642	0	0	0	0	0	0.7258	0	0	1.1131	3.1537	1.9315	1.1431	0.4891	0.7022	1.0997	0.9825	0	1.5076	0.4766	0.7751	0	0	1.2989	0.3472	0.9761	1.0105	0.3296	0.6099	1.4551
Homocystine																														
Valine	39.2389	32.4323	28.4362	27.5382	21.8362	23.5956	27.5313	25.315	27.4102	24.2864	29.5922	26.0888	21.5197	19.3112	16.7483	17.807	25.3805	15.8877	34.3257	23.366	30.1814	31.079	29.4077	31.9087	26.0408	26.7758	35.6101	23.2626	21.7895	23.897
Glucosamine 6-phosphate																														
Uracil	0.0745	0.0683	0.0407	0.0514	0.0373	0.0468	0.0638	0.0555	0.0506	0.0444	0.0533	0.0453	0.0465	0.0497	0.0305	0.0503	0.0605	0.0452	0.0542	0.0333	0.045	0.0729	0.0742	0.0525	0.0388	0.0538	0.0586	0.0408	0.0262	0.0483
O-Phosphorylethanolamine	0.8596	0.8044	0.7729	0.5412	0.4619	0.5856	1.9303	1.6443	2.1069	1.2306	1.0581	1.412	2.5726	2.9179	2.4756	1.3174	1.9427	1.2502	1.0715	0.8757	1.1359	0.7842	0.7888	1.0037	3.1985	3.9183	4.0307	1.9423	1.0769	2.192
Cytidine	0.0312	0.0473	0.0312	0.0261	0.026		0.0265	0.0373						0.0353	0.0238	0.032	0.0309			0.0288	0.0375	0.0355	0.054	0.0263	0.0331	0.0359	0.0449			
Propionylcarnitine																														
Hypoxanthine	0.3697	0.3505	0.3029	0.3214	0.2998	0.3085	0.3371	0.3039	0.3097	0.2975	0.3109	0.2843	0.2941	0.2867	0.2688	0.2961	0.3178	0.2812	0.3113	0.2956	0.3113	0.3396	0.3203	0.3377	0.3061	0.3035	0.3438	0.3051	0.2927	0.2867
Methionine	10.3883	8.8756	7.5799	6.7648	5.9031	6.2967	7.478	6.5305	7.2164	6.4926	6.1029	6.5663	5.4639	4.8762	4.0309	4.2439	6.8244	3.7671	9.2225	6.3372	8.8609	8.9202	8.6672	8.9701	7.2155	8.2583	10.0025	6.4182	6.5258	6.4001
Guanine																														
Deoxycytidine			0				0						0		0															
Xanthine	0.1281	0.0914	0.079	0.0982	0.0521	0.0698	0.1245	0.079	0.0814	0.0873	0.0425	0.0855	0.0804	0.0674	0.0531	0.0629	0.0856	0.0731	0.1081	0.0704	0.0747	0.1257	0.1096	0.1231	0.0938	0.0473	0.0928	0.0634	0.0744	0.0551
Isoleucine	32.9929	20.378	14.936	30.9726	11.8973	24.1519	35.1186	20.4642	32.1866	30.2249	9.9473	23.5253	16.2082	23.2484	14.3294	16.118	22.6374	16.9121	35.115	17.4492	27.1184	35.5784	33.2088	31.0842	21.6586	11.06	31.324	17.6823	24.645	16.4174
Tyrosine	20.0311	15.655	16.425	12.4609	12.8624	14.1941	15.8733	15.0112	15.4404	13.8224	10.7811	14.8332	12.0462	12.6297	8.8352	9.4493	13.0967	8.6124	19.8016	11.531	16.8041	19.6236	15.7854	18.0956	16.1912	19.1781	21.9168	12.638	12.5835	11.82
Uridine	0.0703	0.0646	0.0374	0.053	0.0262	0.0185	0.035	0.0276	0.0215	0.0201	0.0136	0.0344	0.0156	0.0069	0.0093	0.0299	0.045	0.0067	0.0434	0.0351	0.0493	0.0695	0.1144	0.062	0.059	0.06	0.1039	0.0206	0.0229	0.0229
Hydroxy-kynurenine																														
AICAR	0.0198	0.0199																										0.0192		
Leucine	28.0444	17.0998	22.7208	21.6431	20.1425	18.3013	19.7518	22.6196	20.3311	15.4771	20.1808	18.6442	13.2443	15.91	10.73	10.3174	23.6107	10.8267	26.9959	21.7578	21.3551	23.3157	31.3656	27.1375	21.1534	23.4461	25.442	17.5039	17.4902	16.6546
Methoxytryptamine																														
Pyridoxine	0.4159	0.3493	0.2758	0.2538	0.1929	0.2616	0.2755	0.2899	0.2876	0.273	0.2642	0.2413	0.2146	0.1811	0.1405	0.1545	0.3018	0.154	0.3636	0.2181	0.2509	0.3802	0.3832	0.2975	0.3225	0.2835	0.3072	0.2235	0.1836	0.1818
Pyridoxal hydrochloride	0.0139	0.0111	0.0077	0.0107	0.006	0.0071	0.0096	0.0066	0.0111	0.0104	0.0123	0.0124	0.0116	0.0081	0.0054	0.0059	0.0089	0.0047	0.0142	0.0075	0.0096	0.0118	0.013	0.0159	0.0122	0.0162	0.017	0.0158	0.0166	0.0149
Deoxyuridine	0.0092	0.0168	0.0119	0.0131	0.0076	0.008	0.0188	0.0082	0.009	0.0078	0.0086	0.0087	0.0068	0.0067	0.0066	0.0122	0.0197	0.0061	0.0176	0.0089	0.0096	0.0166	0.0199	0.0109	0.0092	0.0094	0.0197	0.0091	0.0059	0.0057
Thymine		0.0045	0.003			0.0035		0.0034	0.0041	0.0033		0.0041	0.0039		0.0035	0.0036								0.0052		0.0038	0.0033	0.0041	0.0034	0.0038
Adenine	0.0084	0.0071	0.0048	0.0059	0.0045	0.0036	0.0094	0.0065	0.0111	0.0094	0.0116	0.0124	0.0113	0.0112	0.008	0.0138	0.0107	0.0057	0.0168	0.0093	0.0174	0.0039	0.0066	0.0186	0.015	0.0142	0.0144	0.0095	0.0071	0.0111
Mevalonolactone	0.0287																													
Inosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Butyrylcarnitine	0.7603	1.2485	2.0857	1.6036	0.9836	0.415	1.5024		1.0894	1.8282	1.3288	1.3253	0.8437	1.3102	0.5913	1.067	1.1502	0.7532	1.4068	0.7905	1.4181	1.523	1.7011	2.3425	1.529	1.7807	1.3202	1.7856	2.1352	1.7264
Deoxyinosine	0	0		0							0	0		0		0								0						
Guanosine	0.0008	0.0044	0	0.0118	0.0067	0.0089	0.0038	0.0027	0.0015	0.0051	0.0029	0.0024	0.0023	0.0038	0.0027	0	0.0046	0.0007	0.0159	0.0081	0.0058	0.0244	0.0333	0.0343	0.0132	0.0143	0.0176	0.0106	0.0107	0.0094
Deoxyguanosine																														
Aminoadipic acid	0.8238	0.7018	0.6824	0.6488	0.6517	0.6884	0.7577	0.6269	0.7076	0.6564	0.7286	0.7274	0.6131	0.6	0.5849	0.5345	0.6376	0.5991	0.7395	0.6354	0.7666	0.7057	0.6986	0.7958	0.6564	0.7483	0.801	0.6802	0.7506	0.7701
Phenylalanine	21.5402	18.6873	16.0352	15.473	13.5429	13.8956	16.8935	14.0883	15.7622	13.9662	14.3743	14.0894	13.6083	12.0453	10.4329	10.577	15.1487	9.9096	18.7681	14.1079	16.7454	18.6099	17.7208	18.2202	16.3044	16.6991	20.62	14.3779	13.5136	13.4061
Argininosuccinic acid	0.2008	0.1584	0.1154	0.1348	0.1295	0.1211	0.1618	0.1329	0.1452	0.129	0.1683	0.1868	0.1241	0.113	0.168	0.0939	0.1347	0.1244	0.1693	0.1017	0.1379	0.1271	0.1363	0.1638	0.1375	0.1577	0.1732	0.1454	0.1685	0.1764
Glutamic acid	264.8799	212.9796	226.2567	204.3851	200.1313	189.3824	245.3788	216.4335	258.1063	208.6386	234.0748	247.2945	186.694	184.5522	168.2193	152.2637	199.3261	147.5484	273.8807	225.0034	280.0863	241.9696	241.5605	293.3728	241.0881	286.4531	323.7582	221.2263	269.2082	246.4377
Aspartic Acid	49.9202	40.8833	41.8647	37.2988	36.138	33.9026	45.5202	41.3156	46.6867	39.2532	41.4134	44.2827	29.2793	31.4864	29.8946	26.0369	34.4243	26.0564	33.6546	29.917	35.3195	33.3197	34.511	39.3295	34.643	41.4691	45.6765	31.072	37.018	35.2222
Hydroxy-glutamic acid	0.0484	0.0429	0.0455	0.0435	0.0414	0.0343	0.0475	0.041	0.0437	0.0414	0.0426	0.046	0.0356	0.0342	0.0323	0.0308	0.0401	0.0358	0.0484	0.0402	0.0481	0.0454	0.0423	0.0463	0.0345	0.0391	0.0477	0.0448	0.0434	0.0468
S-Adenosyl-homocysteine	0.005	0.0082	0.0056	0.0078	0.0054	0.0052	0.0085	0.0057	0.0097	0.0078	0.0061	0.0094	0.0033	0.006	0.0054	0.0051	0.0053	0.0048	0.011	0.0096	0.0101	0.0104	0.0089	0.011	0.0086	0.0105	0.0108	0.0089	0.0124	0.016
Thymidine	0.012	0.0105	0.0031	0.0041	0.0041	0.008	0.0043	0.0069	0.0051	0.0058	0.0024	0.0035	0.0069	0.0069	0.0056		0.0091	0.0031	0.0085	0.0055	0.008	0.0116	0.0064	0.0034	0.0103	0.0056	0.0111	0.0059	0.0039	0.0062
Pentahydroxyhexanoic acid	0.8947	0.8341	0.7682	0.8243	0.6857	0.6898	0.9113	0.8683	0.9236	0.9607	1.0207	1.0943	0.6899	0.7191	0.644	0.53	0.7914	0.5959	1.1493	0.9801	1.1189	1.0488	1.1065	1.2327	1.2279	1.3434	1.5253	1.1909	1.2891	1.2878
Shikimic acid																														
Uric acid	0.0519	0.0555	0.0318	0.0442	0.0133	0.0241	0.0401	0.0214	0.0388	0.0309	0.0155	0.014	0.0258	0.024	0.0038	0.0092	0.0187	0.0038	0.0393	0.0147	0.0245	0.065	0.0394	0.0565	0.0172	0.0134	0.0217	0.0229	0.0131	0.0067
Glyceric acid	0.0409	0.0404	0.0248	0.0357	0.0236	0.026	0.0317	0.0192	0.0263	0.0226	0.0283	0.0243	0.0206	0.0251	0.0153	0.0204	0.0316	0.0153	0.0327	0.0245	0.0296	0.033	0.0328	0.0336	0.0292	0.03	0.0368	0.0143	0.0216	0.0166
Quinic acid	0.0049	0.0028	0.0023	0.0042	0.0018	0	0.0019	0	0.0037	0.0032	0.0095	0.0058	0.0054	0.0085	0.0084	0.005	0.0081	0.0067	0.008	0.0031	0.0131	0.0028	0.0041	0.0122	0.0115	0.012	0.0086	0.0102	0.0152	0.0094
Glucoheptonic acid	9.0812	5.5361	5.679	5.2177	9.0588	7.0572	4.0953	10.1337	6.8809	3.7345		3.6658					5.9826		3.0214		4.3476			6.7012			7.3922		5.2849	
N-Acetylneuraminic acid	0.25	0.2357	0.2118	0.2054	0.1942	0.2175	0.2537	0.2283	0.3001	0.236	0.2625	0.256	0.1972	0.2402	0.2363	0.1865	0.2329	0.1983	0.2985	0.2201	0.2704	0.2549	0.2487	0.2787	0.28	0.3039	0.3292	0.2513	0.3347	0.2953
Adenosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0136	0	0	0	0	0	0
Oxamic acid	0.0099	0.0147	0.0216	0.0557	0.0028	0.0352	0.0419	0.0196	0.0212	0.0082	0.0233	0.0809	0	0.0453	0.0504	0.0667	0.0406	0	0.1146	0.0253	0.0726	0	0	0.0554	0.097	0.0858	0.0292	0.0193	0.0759	0.0175
Deoxyadenosine																														
Dihydroorotic acid																														
Hexose 6-phosphate	2.2675	1.9105	2.0021	2.009	1.6871	1.7841	2.6575	2.4365	2.6705	2.0066	2.2801	2.486	1.7809	1.8287	1.6845	1.2788	1.8684	1.3844	2.8034	2.5748	2.9726	2.5713	2.7012	2.9715	3.1151	3.6514	4.0614	2.848	3.187	3.2013
Dehydroshikimic acid	0.0004	0.0014	0.0008	0.0007		0.0005	0.0006	0.0004	0.0015	0.0008	0.001	0.001	0.0003	0.0011	0.0014	0.0003	0.0001	0.0001	0.0008	0.0005	0.0004	0.0015	0.0012	0.0004	0.0002	0.0015	0.0009		0.0003	0.0011
Lactic acid	60.4622	57.5873	38.8729	59.9778	35.3649	44.5487	50.0346	42.9417	44.1335	34.7779	39.7757	50.1809	37.392	36.1477	25.154	25.8233	42.1991	31.6572	50.5129	40.6788	47.3394	76.7817	47.7647	50.8131	40.0605	38.8906	59.8691	45.5962	38.4863	40.6092
Creatine phosphate	17.705	26.1285	15.8682	34.9302	22.1246	24.5109	23.7274	24.1837	16.7288	17.257	19.8215	25.9899	15.7594	14.2059	22.1436	13.2468	20.026	17.2783	19.1709	19.0421	23.5819	22.3127	13.8659	21.3767	18.4653	19.4606	24.2367	21.708	19.1546	23.2412
Tryptophan	3.46	2.3536	1.7471	1.6797	1.2738	1.2854	1.7215	1.6588	2.1515	1.6466	1.5202	1.276	1.3101	0.9599	0.4748	0.6584	1.5676	0.2228	2.6863	1.61	2.3287	2.1788	2.3168	2.3184	1.863	2.7301	2.6074	1.4181	1.206	1.5049
Ribose 5-phosphate	0.6266	0.4097	0.4113	0.6341	0.5092	0.3931	0.4337	0.3889	0.4341	0.3392	0.3666	0.3629	0.3089	0.2884	0.2667	0.1518	0.2811	0.14	0.4026	0.3584	0.4099	0.4714	0.6141	0.7427	0.369	0.4598	0.5156	0.3746	0.5232	0.3621
Phospho-Serine	96.5084	90.8908	71.1955	84.5105	85.6471	61.6358	213.2164	76.5753	140.4169	166.1535	195.0077	225.3937	160.6849	164.9348	137.2986	212.9769	163.0353	176.95	194.4492	134.8857	182.9515	94.6356	89.0353	217.1426	238.0608	181.8889	202.2767	163.3062	141.3138	106.6372
Sedoheptulose-7-phosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
gamma-Glu-Cys	1.9218	1.4275	1.5652	1.4068	1.4458	1.2408	1.6247	1.5656	1.7371	1.4277	1.4343	1.5546	1.1324	1.0747	0.9803	1.0038	1.0663	0.9806	1.3769	1.2785	1.4777	1.2069	1.3375	1.4923	1.4226	1.5364	1.7979	1.2898	1.2849	1.3899
Hexose 1-phosphate	0.225	0.171	0.2012	0.1871	0.1834	0.1784	0.2749	0.2547	0.2878	0.2507	0.2883	0.2989	0.1964	0.1769	0.1691	0.1111	0.226	0.1179	0.3045	0.2767	0.3408	0.2455	0.2662	0.36	0.3366	0.4133	0.5196	0.3246	0.3899	0.3754
Xanthosine	0.0047	0.0044	0.0036	0.0045	0.0035	0.0039	0.005	0.0043	0.0044	0.004	0.0043	0.0045	0.0037	0.0037	0.0034	0.0033	0.0041	0.0034	0.0047	0.0038	0.0044	0.004	0.0046	0.0049	0.0042	0.0049	0.0052	0.0041	0.0045	0.0046
Nicotinic acid mononucleotide																												0.6508		
N-Acetyl-glucosamine phosphate	0.0162	0.0106	0.0151	0.005	0.001	0.0123	0.0089	0.0055	0.0043	0.0077	0.0077	0.0113	0.0038	0	0.0014	0.0047	0.006	0.007	0.0104	0.0063	0.0126	0.0088	0.0084	0.0266	0.0106	0.0128	0.0105	0.0103	0.0058	0.004
Erythro-dihydrosphingosine	2.5169	2.9366	2.7509	3.0374	2.914	2.5759	3.1525	2.4832	3.2587	2.5958	2.2428	2.5049	2.2734	2.4781	2.6576	2.0782	2.4401	2.0006	3.0566	2.0776	2.5319	2.7983	3.3494	3.0097	3.0616	3.8594	3.5658	2.5085	2.7965	2.7687
Xylulose 5-phosphate	2.0765	1.9638	1.9617	2.7688	2.2338	2.1036	2.1505	2.0657	2.0017	1.856	1.7326	1.9365	1.5914	1.6531	1.3084	1.2519	1.1733	1.2814	2.0296	1.6372	2.1848	2.0278	2.139	2.4205	2.1196	2.0488	2.1307	1.9618	2.2046	1.9626
Hydroxynicotinic acid																														
Orotic acid		0.0031	0.003	0.0029	0.0027	0.0029	0.003	0.0026	0.0027	0.0026	0.0026	0.0028	0.0024	0.0025	0.0025	0.0026	0.0026	0.0025	0.0033	0.0028	0.003	0.0032	0.0029	0.0033	0.003	0.0026	0.0027	0.0028	0.0028	0.0027
Deoxyribose phosphate	0.1937	0.2048	0.2026	0.2179	0.181	0.2114	0.2206	0.2219	0.2006	0.2248	0.2112	0.2116	0.1919	0.2216	0.1965	0.1946	0.2354	0.1942	0.204	0.2103	0.2227	0.2022	0.1898	0.1885	0.2118	0.2216	0.251	0.2049	0.211	0.2305
Mevalonic acid																														
Cytidine monophosphate	0.0155	0.0083	0.0089	0.0401	0.0305	0.0353	0.0157	0.026	0.0249	0.0166	0.021	0.0222	0.0197	0.0228	0.0217	0.0117	0.0174	0.014	0.0525	0.0361	0.0469	0.0833	0.0983	0.1126	0.0491	0.0694	0.0729	0.0431	0.0566	0.0501
Nicotinamide adenine dinucleotide	4.8684	4.4256	4.6384	4.7588	4.155	4.0042	5.3072	5.2298	5.2885	5.07	5.3322	5.8048	4.0147	4.2487	4.1939	3.2596	4.4999	3.3168	5.916	5.4086	6.808	5.1332	5.6745	6.1986	5.807	7.2882	8.0216	6.036	6.6487	6.8202
Pyruvic acid	1.2595	0.8834	0.6571	1.1992	0.9262	1.1205	1.5122	1.1797	1.2225	1.1205	1.0089	1.002	0.6148	0.5416	0.3467	0.5379	0.9028	0.5578	1.7202	0.8035	0.9921	1.519	1.3743	1.3701	0.8388	1.1078	1.2342	0.8356	0.9428	0.7303
Aminobenzoic acid									0				0																	
5,10 Methenyl tetrahydrofolate																														
Deoxycytidine monophosphate	0.0432	0.034	0.027	0.0528	0.0429	0.0457	0.0482	0.0482	0.0545	0.0359	0.0462	0.0509	0.0343	0.0359	0.02	0.0246	0.0407	0.0235	0.0518	0.0442	0.0573	0.062	0.0703	0.0766	0.0378	0.0585	0.0696	0.0421	0.0486	0.0567
Dihydroxyacetone phosphate	6.0274	6.3132	6.9635	11.08	9.1554	9.8248	9.1065	8.2426	9.5685	7.8785	7.1348	9.358	6.8087	7.0025	6.2778	4.3002	3.657	4.7846	9.8172	7.8817	10.0823	12.5172	11.3746	15.4501	12.6423	14.9209	15.2369	10.6155	12.1129	13.0412
Uridine monophosphate	0.212	0.1866	0.1781	0.8673	0.7843	0.7597	0.3641	0.3282	0.3879	0.2234	0.2648	0.2717	0.269	0.3118	0.2555	0.1821	0.2819	0.1972	0.8548	0.6287	0.6613	1.6431	1.7752	2.0784	0.8173	0.9708	1.0218	0.5794	0.6633	0.6321
Dihydroxyisovalerate	0.0054	0.0032	0.003	0.004	0.0031	0.0034	0.0022	0.0027	0.0028	0.0024	0.0015	0.0029	0.0017	0.0016	0.0016	0.0003	0.0024	0.0018	0.0023	0.0022	0.0042	0.006	0.0053	0.0071	0.006	0.0064	0.0059	0.0047	0.0036	0.0036
Inosine monophosphate	0.0843	0.0806	0.0841	0.0748	0.074	0.0774	0.0869	0.0792	0.0815	0.0796	0.0808	0.0778	0.0797	0.0812	0.0779	0.0742	0.0795	0.0764	0.0874	0.0801	0.0837	0.0819	0.0821	0.0828	0.0856	0.0922	0.0888	0.0816	0.0812	0.0812
Deoxy-(methylthio)adenosine	0.0116	0.0088	0.0104	0.0098	0.0096	0.0097	0.0106	0.0115	0.0121	0.0098	0.0095	0.0099	0.0078	0.0073	0.007	0.0074	0.0095	0.0067	0.0141	0.0112	0.0123	0.0126	0.0153	0.0166	0.0141	0.0189	0.0183	0.0109	0.0139	0.0132
Nicotinic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxyanthranilic acid																														
Pantothenic acid	3.3584	3.0304	2.7604	2.8011	2.5356	2.5311	3.4877	3.304	3.5109	2.7549	3.0703	3.2527	2.6763	2.4925	2.1275	1.9182	2.639	1.8881	3.136	2.7481	3.2456	3.0449	3.2202	3.4286	3.4292	4.0625	4.6902	2.6534	3.0107	2.9386
Adenosine monophosphate	0.0681	0.0545	0.0502	0.3024	0.269	0.248	0.1174	0.0999	0.1241	0.0789	0.0811	0.0814	0.0929	0.1095	0.1022	0.0482	0.0851	0.0526	0.3596	0.2489	0.2173	0.6819	0.7601	0.911	0.2775	0.3681	0.3801	0.2292	0.2915	0.2645
Epicatechin																														
Guanosine cyclic monophosphate																														
Ketobutyrate	1.8838	1.4719	1.1412	1.5419	1.9045	1.5019	1.8339	1.574	1.7276	1.9692	1.6997	1.6171	1.6051	1.238	1.803	1.2807	1.9017	1.6398	1.9899	1.4636	2.2438	1.6018	2.007	1.2183	2.4492	2.0847	2.327	1.9315	1.2345	1.9049
Prephenic acid	0.8199	0.9587		0.7182	0.6091	0.7452	1.0717	1.0561	0.8995	0.8913	0.8682	0.9211	0.8756	0.8537	0.9296	0.9093	0.9853	0.7363	1.0076	0.8393	0.94	0.936	0.8714	0.9678	0.9902	0.9286	1.0661	1.0958	0.9473	0.9747
Riboflavin	0.0274	0.0213	0.0133	0.0109	0.0093	0.0084	0.0133	0.0154	0.0159	0.0155	0.0124	0.0127	0.011	0.0085	0.0072	0.0054	0.0112	0.0058	0.0164	0.0105	0.0139	0.0151	0.0139	0.0132	0.0134	0.0128	0.0157	0.0122	0.0088	0.0114
Deoxyadenosine monophosphate	0.0051	0.0004	0.0071	0.0019	0.0091	0.0051	0.0086	0	0.0037	0	0.007	0	0.0054	0	0.0093	0.005	0.0028	0.0019	0.0057	0.006	0.0028	0.0056	0.0144	0.016	0.0013	0.003	0.0043	0.0009	0.0019	0.0085
Vanillic acid	0.0037	0.005	0.0032	0.0036											0.0032		0.0044		0.0036	0.0032	0.0037		0.0038		0.0078				0.0038	
N-Formyl-Tyrosine	0.0065	0.0058	0.006	0.0039	0.0046	0.0037	0.0034	0.0028	0.0067	0.0029	0.0049	0.0027	0.0067	0.0028	0.0057	0.0031	0.0034		0.0047	0.0035	0.0048	0.0038	0.0037	0.0044	0.0031	0.0069	0.0062	0.0023	0.0047	0.004
Maleic acid	160.5054	117.2527	121.945	153.5213	106.7535	174.1441	69.9433	57.077	66.4951	68.9197	91.733	117.7075	41.3306	86.4899	55.904	68.6702	83.564	81.4075	239.1909	135.3361	156.2216	148.4959	122.9131	142.2563	112.2201	137.9601	128.2091	52.6454	93.845	87.8969
Malonic acid	0	0.2494	0.0919	0	0	0	0	0	0	0	0	0.0196	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxy-indoleacetic acid																														
Succinic acid	0.894	0.8007	0.5891	0.6267	0.4664	0.5738	0.688	0.5474	0.5793	0.4762	0.4841	0.4945	0.4123	0.3946	0.2659	0.2905	0.6006	0.3051	0.5812	0.4859	0.5819	0.7688	0.7355	0.6738	0.6038	0.5917	0.7806	0.4147	0.3702	0.3549
Adenosine cyclic monophosphate	0.0024	0.002	0.0009	0.0004	0.0005	0.0013	0.003	0.0006	0.004	0.0019	0.0028	0.0028	0.0014	0.0012	0.0019	0.0005	0.0009	0.0003	0.0012	0.0022	0.0019	0.0011	0.0026	0.002	0.0028	0.0027	0.0034	0.0026	0.0037	0.0024
Gluthathione oxidized	2.6393	2.6618	3.1348	2.76	2.0972	2.1539	3.7978	2.9889	3.9573	3.0223	3.9897	4.8955	4.5059	4.1612	3.0768	2.6819	3.7986	2.2576	7.3781	4.0804	5.2155	4.0579	4.0699	6.712	4.9506	7.1131	6.2858	7.1705	7.9074	7.7272
N-Carbamoyl-aspartic acid	0.1264	0.1122	0.1137	0.1299	0.1072	0.1051	0.1084	0.0938	0.1114	0.1054	0.1295	0.1347	0.09	0.0921	0.0745	0.079	0.0994	0.0795	0.1599	0.1356	0.1644	0.1567	0.1644	0.1788	0.0917	0.118	0.1253	0.1128	0.1473	0.127
Hydroxybenzoic acid	0				0	0	0	0	0		0	0		0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	
N-Carbamyl-glutamic acid	0.0033	0.003	0.0028	0.0027	0.0024	0.0022	0.0025	0.0023	0.0025	0.0023	0.003	0.0025	0.002	0.0025	0.0019	0.0021	0.0023	0.002	0.0019	0.0025	0.0024	0.0028	0.0026	0.0032	0.0029	0.0028	0.0027	0.0024	0.0022	0.0023
Isopentyl acetate	0.0003	0.0021	0.0099	0.0085		0.0068	0.0109	0.0083	0.0208	0.0006	0.0117	0.012	0.0081	0.0137	0.011	0.0066	0.0101	0.0063	0.0151	0.0117	0.0062	0.0135	0.0081	0.0116	0.0119	0.0104	0.0065	0.0011	0	0.0056
Malic acid	0.9617	0.9161	0.9093	0.8856	0.8451	0.8571	0.9746	0.9242	0.9624	0.981	1.007	1.0245	0.8741	0.8904	0.8711	0.8527	0.9438	0.8604	0.8847	0.8661	0.8951	0.8675	0.8779	0.8914	0.8794	0.923	0.9343	0.9259	0.988	0.953
Citramalic acid	0.0392	0.0276	0.0296	0.0308	0.0235	0.0284	0.029	0.0252	0.0275	0.0191	0.026	0.0282	0.0185	0.0275	0.0219	0.0162	0.0306	0.0181	0.0293	0.0297	0.03	0.032	0.0312	0.038	0.0349	0.0379	0.0369	0.0303	0.0315	0.0285
Hydroxyglutaric acid	0.0645	0.0537	0.0478	0.047	0.0466	0.0432	0.0507	0.0469	0.0472	0.0473	0.0496	0.05	0.0372	0.0431	0.0432	0.0376	0.0535	0.0347	0.0515	0.0457	0.0556	0.0579	0.0571	0.0634	0.0535	0.0585	0.0654	0.0538	0.0578	0.0497
Itaconic acid	4.0332	2.8086	2.9544	2.7828	2.2639	4.6637	3.5437	2.1693	2.0694	3.3694	2.2588	2.5393	1.696	2.0959	2.2861	2.6292	2.4849	2.1892	2.2363	2.4656	5.0571	5.0926	4.2369	4.9685	5.6889	5.1496	5.3968	3.5268	3.5064	2.9711
Adipic acid	0.0196	0.0186	0.0148	0.0165	0.0155	0.0129	0.0146	0.0141	0.0112	0.0122	0.0113	0.015	0.0098	0.0124	0.0124	0.0103	0.0132	0.0106	0.0116	0.0151	0.0154	0.0142	0.0156	0.0183	0.0171	0.0164	0.0154	0.0113	0.0124	0.0115
N-Acetylglutamic acid	0.0269	0.0182	0.0147	0.0168	0.0092	0.0141	0.0292	0.0203	0.0213	0.028	0.0316	0.0431	0.0187	0.013	0.0191	0.0022	0.0159	0.0068	0.0632	0.056	0.0606	0.0641	0.0644	0.064	0.0612	0.0792	0.0968	0.0924	0.1165	0.1081
Hydroxyphenylacetic acid				0															0										0	
Uridine diphosphohexose	6.4745	5.3433	5.434	5.104	4.5823	4.9951	6.3286	5.8888	6.483	5.2638	6.7458	6.1836	4.7035	4.6396	4.1944	3.9005	4.8326	3.9109	6.0109	5.4292	7.0639	5.9596	6.001	6.853	6.6607	7.7186	8.2	5.9939	7.019	6.61
Methylglutaric acid		0																				0	0							
Dimethyl Succinic acid	0	0	0	0	0	0	0.0001	0	0	0	0	0	0	0	0	0	0	0	0.0023	0	0.001	0.0007	0.0001	0.0006	0	0.0002	0.0003	0.0001	0.0007	0
alpha-Ketoglutaric acid	0.1296	0.102	0.1056	0.1575	0.1492	0.1565	0.16	0.1587	0.1521	0.1454	0.1574	0.1374	0.1058	0.1144	0.1121	0.128	0.1727	0.1126	0.2004	0.1588	0.1947	0.1765	0.2129	0.2278	0.1569	0.1633	0.1716	0.1447	0.1828	0.1601
Dihydrofolate																														
Dihydroxybenzoic acid											0	0																		
Hydroxyphenyl-pyruvic acid																														
Muconic acid																														
Pyridinedicarboxylic acid																														
Phosphoglyceric acid	0.327	0.3141	0.3244	0.3675	0.3171	0.3242	0.3609	0.3484	0.3894	0.3032	0.3523	0.3795	0.3343	0.3427	0.2987	0.2989	0.3229	0.3068	0.3697	0.3508	0.4007	0.398	0.4513	0.4775	0.3623	0.4088	0.4516	0.3564	0.3997	0.3837
Fructose 1,6-biphosphate	2.1677	2.1925	2.291	3.5587	2.8014	2.8254	2.799	2.3641	2.816	2.576	2.8681	3.162	2.4921	2.9633	2.1454	1.6538	2.0308	1.7842	3.9998	3.1983	3.7131	5.8193	6.779	8.0883	3.5079	5.0152	5.3945	3.7333	4.6428	4.3823
Folinic acid																														
Quinolinediol																														
Pyridoxal 5 phosphate	0.0632	0.0588	0.0549	0.056	0.0585	0.0494	0.0763	0.0719	0.072	0.0637	0.0692	0.1083	0.0639	0.0739	0.0593	0.0388	0.0623	0.0402	0.1137	0.0636	0.0897	0.075	0.0791	0.1324	0.113	0.1464	0.1198	0.1115	0.1421	0.1251
Citric acid+Isocitric acid	0.0596	0.0547	0.0351	0.0384	0.029	0.0379	0.0426	0.0341	0.0383	0.0355	0.0331	0.0311	0.0295	0.0267	0.0192	0.0226	0.0345	0.0195	0.0445	0.0191	0.0291	0.0532	0.0479	0.0391	0.0339	0.0326	0.0447	0.0268	0.0195	0.0204
Folic Acid	0.0435	0.0276	0.0182	0.022	0.0132	0.0195	0.0347	0.0245	0.0174	0.0271	0.0271	0.024	0.0277	0.0205	0.0159	0.0138	0.0258	0.0084	0.0245	0.0056	0.0151	0.0375	0.0405	0.0166	0.0168	0.0218	0.0214	0.0114	0.019	0.0055
Hydroxyethylindole																														
Pyridoxic acid	0.004	0.0045	0.002	0.0014	0.0013	0.0016	0.0021	0.0019	0.0023	0.0018	0.0018	0.0014	0.0019	0.0011	0.0009	0.0011	0.0037	0.0007	0.0023	0.0008	0.0012	0.0014	0.0013	0.0009	0.0011	0.0009	0.0012	0.0008	0.0001	0.0001
Phosphoenolpyruvic acid Results	0.1684	0.141	0.1582	0.1966	0.1965	0.206	0.2671	0.384	0.3121	0.2263	0.2608	0.3002	0.1722	0.1263	0.1378	0.1502	0.2224	0.1979	0.1609	0.1657	0.2435	0.172	0.1362	0.2105	0.1959	0.1931	0.2604	0.1655	0.1877	0.1628
cis-Aconitic acid																											0	0	0	0
Aconitic acid	0.0001	0.0002	0.0001	0.0001	0.0001	0.0002	0.0001	0.0002	0.0002	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0002	0.0001	0.0002	0.0002	0.0002	0.0002	0.0001	0.0002	0.0002	0.0001	0.0001	0.0001
Homocitrate	0.0045	0.008	0.0043	0.006	0.0058	0.0045	0.004	0.0051	0.0059	0.0049	0.0057	0.0037	0.0044	0.0056	0.0034	0.0032	0.0034	0.0028	0.0049	0.0025	0.0047	0.0062	0.008	0.0064	0.0041	0.0055	0.0068	0.0052	0.0033	0.0031
Kynurenine																														
Isopropylmalic acid																														
5 Methyl tetrahydrofolate																														
Indoline-2-carboxylate																														
Indoleacetic acid																														
Hydroxy hippuric acid																														
Lipoamide																														
Salicylic acid	0.0666	0.0658	0.0608	0.0661	0.0536	0.0544	0.0586	0.0552	0.0547	0.0535	0.0569	0.0622	0.0502	0.0555	0.0503	0.052	0.06	0.0561	0.0978	0.0635	0.0782	0.0679	0.0628	0.0791	0.0826	0.0726	0.0763	0.0666	0.0698	0.0683
Cytidine triphosphate	1.8365	1.7986	1.8724	1.7912	1.6186	1.6752	2.0067	1.8614	2.1144	1.8335	1.9803	2.2081	1.7977	1.858	1.6779	1.7929	1.8139	1.7136	2.0261	1.8314	2.1996	1.7641	1.7884	1.8693	1.8547	2.2209	2.1476	1.997	2.1918	2.1169
Deoxycytidine triphosphate	0.0515	0	0	0	0	0.0021	0.018	0.009	0	0	0	0.0098	0.023	0.008	0.0245	0	0.0127	0	0	0	0	0	0	0	0	0	0	0	0	0
Flavin adenine dinucleotide	0.2367	0.2386	0.2386	0.2353	0.2344	0.2352	0.2343	0.2342	0.2396	0.2377	0.2397	0.2389	0.2384	0.2343	0.2361	0.2369	0.2372	0.2369	0.2422	0.2392	0.2403	0.2386	0.2352	0.2345	0.2448	0.2425	0.2425	0.2387	0.2378	0.236
Guanosine triphosphate	3.9928	3.9132	4.001	3.4034	2.9522	2.9918	4.391	3.965	4.5988	4.0826	3.9809	4.8638	3.3716	3.6948	2.9109	2.7264	3.6228	3.1331	4.064	4.1994	4.5042	3.311	3.4109	3.8735	3.7522	4.9562	5.289	4.2624	5.2651	4.5787
Phenylpyruvic acid	0.0022	0.0024	0.0018	0.002	0.0017	0.0023	0.0024	0.0019	0.0018	0.0011	0.0014	0.0021	0.0023	0.0025	0.0022	0.0015	0.0027	0.002	0.003	0.0025	0.0033	0.0022	0.0019	0.0027	0.0026	0.0026	0.0026	0.0021	0.002	0.0022
Uridine triphosphate	4.671	4.2942	4.4175	3.825	3.1671	3.4061	4.877	4.3729	5.1399	4.1472	4.5779	5.0304	3.7151	3.7931	3.3485	3.2314	3.6525	3.2331	4.5327	4.4312	5.079	3.574	3.7296	4.1427	4.4598	5.5511	5.7904	4.6285	5.2274	5.0743
Deoxyuridine triphosphate																														
Adenosine triphosphate	58.9976	54.7304	56.1807	50.3023	48.1518	47.1039	60.0696	56.1335	62.6999	57.7855	61.2314	65.936	50.0409	51.8676	49.224	47.8837	50.8693	48.0695	59.2816	56.1522	62.577	48.6235	49.8722	53.28	55.931	64.6289	67.441	58.5922	67.3572	64.4315
Inosine triphosphate	1.4345	1.1568	1.2563	0.8351	0.6798	0.6236	1.4946	1.2513	1.6871	1.3609	1.5172	1.9194	0.8274	0.9314	0.785	0.6924	0.8777	0.6952	1.4731	1.2053	1.6944	0.7414	0.8429	1.0304	1.2403	1.8071	1.9379	1.3884	1.9779	1.8203
Deoxythymidine triphosphate	0.62	0.4959	0.5368	0.3494	0.2901	0.26	0.8637	0.6586	1.0463	0.7056	0.9039	1.0639	0.3139	0.3861	0.2847	0.2621	0.3307	0.2756	0.5874	0.5416	0.8664	0.3126	0.3683	0.4934	0.6766	1.1313	1.2559	0.733	1.1225	1.071
Deoxyadenosine triphosphate	0.8279	0.7796	0.8452	0.4363	0.6096		0.8096	0.9019	1.0296	0.9478		1.0327	0.0913	0.0149	0.5833				0.4924	0.8533	1.0474		0.6813	0.5078		0.7099				
Octanoylcarnitine																														
Phenolred	0.8822	0.9083	0.5791	0.6282	0.4793	0.5559	0.6565	0.5016	0.6533	0.5957	0.5692	0.5071	0.524	0.4473	0.3292	0.4283	0.6598	0.3444	0.705	0.5041	0.5083	0.7926	0.7853	0.5967	0.5856	0.5478	0.7321	0.4555	0.2847	0.2857
Taurocholic acid	0.0105	0.0103	0.0088	0.0088	0.0085	0.0088	0.0093	0.0084	0.009	0.0089	0.0086	0.0086	0.0082	0.0083	0.0077	0.008	0.009	0.0077	0.0094	0.0083	0.0088	0.0093	0.0097	0.0087	0.009	0.0086	0.0095	0.0083	0.0076	0.0075
Palmitoylcarnitine	0.0786	0.2084	0	0	0.0971	0.6777	2.0656	1.3374	0.773		2.6747	2.5743	0.7175	0.2384	0	1.8439		2.5087	1.0338	0.7898	0.1879	1.6834	1.5205	2.1687	2.3983	1.2163	0.8314	0.3113	0.1428	0
Tauro-muriocholic acid																														
Muricholic acid																														
Chenodeoxycholic acid																														
Cholic acid																														
Deoxycholic acid																														
Anthranillic acid				0.001	0.0007	0.0021																0.0009	0.0007							
Xanthurenic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Kynurenic acid																														
Nicotinamide mononucleotide																														
Isovalerylcarnitine																														
Ketovaleric acid	2.3104	1.9304	2.2235	1.232	1.2084	1.0732	2.1572	1.7261	1.4814	2.5388	1.9816	2.4254	1.7896	1.2062	1.8533	1.1554	1.8987	1.3885	1.2163	1.0492	1.5114	0.7656	0.6514	0.794	0.9215	1.625	1.2625	1.3559	1.4043	1.1785
Myristoylcarnitine	0.3409	0.161	0.5084	0	0.1398	0.3748	0.7091	0.605	0.3701	0.7825	1.0613	1.1512	0.3098	0.1583	0	0.7561	0.9304	0.8282	0.4557	0.3266	0.2942	0.6849	0.5059	0.7912	0.9763	0.7469	0.5837	0.3103	0.155	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Match	HMDB	PubChem	ChEBI	KEGG	METLIN	SMILES	Comment
Galactosamine	Galactosamine	NA	3034366	NA	NA	NA	NA	1
Arginine	L-Arginine	HMDB0000517	6322	16467	C00062	5502	N[C@@H](CCCNC(N)=N)C(O)=O	1
Canavanine	Canavanine	HMDB0002706	439202	405237	C00308	3238	N[C@@H](CCONC(N)=N)C(O)=O	1
Histidine	L-Histidine	HMDB0000177	6274	15971	C00135	21	N[C@@H](CC1=CN=CN1)C(O)=O	1
Thiamine	Thiamine	HMDB0000235	1130	18385	C00378	5242	CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N	1
Pyridoxamine	Pyridoxamine	HMDB0001431	1052	16410	C00534	238	CC1=C(O)C(CN)=C(CO)C=N1	1
Carnitine	L-Carnitine	HMDB0000062	10917	16347	C00318	52	C[N+](C)(C)C[C@H](O)CC([O-])=O	1
Asparagine	L-Asparagine	HMDB0000168	6267	17196	C00152	14	N[C@@H](CC(N)=O)C(O)=O	1
Serine	Serine	HMDB0062263	5951	17822	C00716	5203	N[C@@H](CO)C(O)=O	1
Cystathionine	L-Cystathionine	HMDB0000099	439258	17482	C02291	39	N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O	1
Glycine	Glycine	HMDB0000123	750	15428	C00037	20	NCC(O)=O	1
Aminobutyric acid	Aminobutyric acid	NA	NA	NA	NA	NA	NA	1
Glutamine	L-Glutamine	HMDB0000641	5961	18050	C00064	5614	N[C@@H](CCC(N)=O)C(O)=O	1
Cystine	L-Cystine	HMDB0000192	67678	16283	C00491	5207	N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O	1
Hydroxy-proline	4-Hydroxyproline	HMDB0000725	5810	18095	C01157	257	O[C@H]1CN[C@@H](C1)C(O)=O	1
Taurine	Taurine	HMDB0000251	1123	15891	C00245	31	NCCS(O)(=O)=O	1
Hexose	D-Galactose	HMDB0000143	439357	28061	C00984	134	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	1
Pentose	Pectin	HMDB0003402	441476	47954	C08348	6916	O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	1
Citrulline	Citrulline	HMDB0000904	9750	16349	C00327	16	N[C@@H](CCCNC(N)=O)C(O)=O	1
Threonine	L-Threonine	HMDB0000167	6288	16857	C00188	32	C[C@@H](O)[C@H](N)C(O)=O	1
Homoserine	L-Homoserine	HMDB0000719	12647	15699	C00263	5687	N[C@@H](CCO)C(O)=O	1
Arabitol	D-Arabitol	HMDB0000568	94154	18333	C01904	5551	OC[C@@H](O)C(O)[C@H](O)CO	1
Xylitol	Xylitol	HMDB0002917	6912	17151	C00379	NA	OC[C@H](O)[C@@H](O)[C@H](O)CO	1
Creatine	Creatine	HMDB0000064	586	16919	C00300	7	CN(CC(O)=O)C(N)=N	1
Allantoin	Allantoin	HMDB0000462	204	15676	C01551	89	NC(=O)NC1NC(=O)NC1=O	1
Proline	L-Proline	HMDB0000162	145742	17203	C00148	29	OC(=O)[C@@H]1CCCN1	1
Cytosine	Cytosine	HMDB0000630	597	16040	C00380	283	NC1=CC=NC(=O)N1	1
Guanidobutyric acid	4-Guanidinobutanoic acid	HMDB0003464	500	15728	C01035	6938	NC(=N)NCCCC(O)=O	1
N-Acetyl galactosamine	N-Acetylgalactosamine	HMDB0000212	84265	40356	C01074	5222	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	1
Creatinine	Creatinine	HMDB0000562	588	16737	C00791	8	CN1CC(=O)NC1=N	1
Acetylcarnitine	L-Acetylcarnitine	HMDB0000201	7045767	NA	C02571	5213	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	1
Deoxyribose	Deoxyribose	HMDB0003224	22833604	28816	C01801	3258	OC[C@@H]1O[C@H](O)C[C@H]1O	1
Ribonic acid gamma lactone	Ribonolactone	HMDB0001900	111064	74168	C02674	6380	OC[C@H]1OC(=O)[C@H](O)[C@@H]1O	1
Homocystine	DL-Homocystine	HMDB0000575	10010	17485	C01817	5557	NC(CCSSCCC(N)C(O)=O)C(O)=O	1
Valine	L-Valine	HMDB0000883	6287	16414	C00183	5842	CC(C)[C@H](N)C(O)=O	1
Glucosamine 6-phosphate	Glucosamine 6-phosphate	HMDB0001254	439217	15873	C00352	6111	N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	1
Uracil	Uracil	HMDB0000300	1174	17568	C00106	258	O=C1NC=CC(=O)N1	1
O-Phosphorylethanolamine	O-Phosphoethanolamine	HMDB0000224	1015	17553	C00346	5233	NCCOP(O)(O)=O	1
Cytidine	Cytidine	HMDB0000089	6253	17562	C00475	3376	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1
Propionylcarnitine	Propionylcarnitine	HMDB0000824	107738	28867	C03017	5787	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	1
Hypoxanthine	Hypoxanthine	HMDB0000157	790	17368	C00262	83	OC1=NC=NC2=C1NC=N2	1
Methionine	L-Methionine	HMDB0000696	6137	16643	C00073	5664	CSCC[C@H](N)C(O)=O	1
Guanine	Guanine	HMDB0000132	764	16235	C00242	315	NC1=NC(=O)C2=C(N1)N=CN2	1
Deoxycytidine	Deoxycytidine	HMDB0000014	13711	15698	C00881	3367	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1	1
Xanthine	Xanthine	HMDB0000292	1188	17712	C00385	82	O=C1NC2=C(NC=N2)C(=O)N1	1
Isoleucine	L-Isoleucine	HMDB0000172	6306	17191	C00407	5193	CC[C@H](C)[C@@H](C(=O)O)N	1
Tyrosine	L-Tyrosine	HMDB0000158	6057	17895	C00082	34	N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	1
Uridine	Uridine	HMDB0000296	6029	16704	C00299	90	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O	1
Hydroxy-kynurenine	Hydroxykynurenine	HMDB0000732	89	1547	C02794	5700	NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O	1
AICAR	AICAR	HMDB0001517	65110	18406	C04677	6294	NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	1
Leucine	L-Leucine	HMDB0000687	6106	15603	C00123	24	CC(C)C[C@H](N)C(O)=O	1
Methoxytryptamine	5-Methoxytryptamine	HMDB0004095	1833	2089	C05659	7015	COC1=CC2=C(NC=C2CCN)C=C1	1
Pyridoxine	Pyridoxine	HMDB0000239	1054	16709	C00314	5245	CC1=C(O)C(CO)=C(CO)C=N1	1
Pyridoxal hydrochloride	Pyridoxine	HMDB0000239	1054	16709	C00314	5245	CC1=C(O)C(CO)=C(CO)C=N1	1
Deoxyuridine	Deoxyuridine	HMDB0000012	13712	16450	C00526	5086	OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O	1
Thymine	Thymine	HMDB0000262	1135	17821	C00178	290	CC1=CNC(=O)NC1=O	1
Adenine	Adenine	HMDB0000034	190	16708	C00147	85	NC1=C2NC=NC2=NC=N1	1
Mevalonolactone	Mevalonolactone	HMDB0006024	5325923	NA	NA	NA	C[C@]1(O)CCOC(=O)C1	1
Inosine	Inosine	HMDB0000195	6021	17596	C00294	84	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12	1
Butyrylcarnitine	Butyrylcarnitine	HMDB0002013	439829	NA	C02862	6436	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	1
Deoxyinosine	Deoxyinosine	HMDB0000071	65058	28997	C05512	3383	OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O	1
Guanosine	Guanosine	HMDB0000133	6802	16750	C00387	87	NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	1
Deoxyguanosine	Deoxyguanosine	HMDB0000085	187790	17172	C00330	3395	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	1
Aminoadipic acid	Aminoadipic acid	HMDB0000510	469	37024	C00956	5496	NC(CCCC(=O)O)C(=O)O	1
Phenylalanine	L-Phenylalanine	HMDB0000159	6140	17295	C00079	28	N[C@@H](CC1=CC=CC=C1)C(O)=O	1
Argininosuccinic acid	Argininosuccinic acid	HMDB0000052	16950	15682	C03406	5115	N[C@@H](CCCNC(=N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	1
Glutamic acid	L-Glutamic acid	HMDB0000148	33032	16015	C00025	5174	N[C@@H](CCC(O)=O)C(O)=O	1
Aspartic Acid	L-Aspartic acid	HMDB0000191	5960	17053	C00049	5206	N[C@@H](CC(O)=O)C(O)=O	1
Hydroxy-glutamic acid	3-Hydroxyglutaric acid	HMDB0000428	181976	NA	NA	5417	OC(CC(O)=O)CC(O)=O	1
S-Adenosyl-homocysteine	S-Adenosylhomocysteine	HMDB0000939	439155	16680	C00021	296	N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O	1
Thymidine	Thymidine	HMDB0000273	5789	17748	C00214	3375	CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	1
Pentahydroxyhexanoic acid	NA	NA	NA	NA	NA	NA	NA	0
Shikimic acid	Shikimic acid	HMDB0003070	8742	16119	C00493	338	O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O	1
Uric acid	Uric acid	HMDB0000289	1175	17775	C00366	88	O=C1NC2=C(N1)C(=O)NC(=O)N2	1
Glyceric acid	Glyceric acid	HMDB0000139	439194	32398	C00258	280	OC[C@@H](O)C(O)=O	1
Quinic acid	Quinic acid	HMDB0003072	6508	17521	C00296	3329	O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O	1
Glucoheptonic acid	Glucoheptonic acid	NA	25588	NA	NA	NA	NA	1
N-Acetylneuraminic acid	N-Acetylneuraminic acid	HMDB0000230	445063	45744	C19910	3321	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	1
Adenosine	Adenosine	HMDB0000050	60961	16335	C00212	86	NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1	1
Oxamic acid	Oxamic acid	NA	974	NA	NA	NA	NA	1
Deoxyadenosine	Deoxyadenosine	HMDB0000101	13730	17256	C00559	3382	NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1	1
Dihydroorotic acid	L-Dihydroorotic acid	HMDB0003349	439216	17025	C00337	6899	OC(=O)[C@@H]1CC(=O)NC(=O)N1	1
Hexose 6-phosphate	Hexose 6-phosphate	NA	208	NA	NA	NA	NA	1
Dehydroshikimic acid	NA	NA	NA	NA	NA	NA	NA	0
Lactic acid	L-Lactic acid	HMDB0000190	107689	422	C00186	5205	C[C@H](O)C(O)=O	1
Creatine phosphate	Phosphocreatine	HMDB0001511	587	17287	C02305	6288	CN(CC(O)=O)C(=N)NP(O)(O)=O	1
Tryptophan	L-Tryptophan	HMDB0000929	6305	16828	C00078	5879	N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	1
Ribose 5-phosphate	D-Ribose 5-phosphate	HMDB0001548	440101	52742	C00117	6315	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	1
Phospho-Serine	NA	NA	NA	NA	NA	NA	NA	0
Sedoheptulose-7-phosphate	D-Sedoheptulose 7-phosphate	HMDB0001068	92042786	133983	C05382	5980	OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	1
gamma-Glu-Cys	gamma-Glutamylcysteine	HMDB0001049	123938	17515	C00669	5966	N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O	1
Hexose 1-phosphate	NA	NA	NA	NA	NA	NA	NA	0
Xanthosine	Xanthosine	HMDB0000299	64959	18107	C01762	3408	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O	1
Nicotinic acid mononucleotide	Nicotinic acid mononucleotide	HMDB0001132	53477721	15763	C01185	6026	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)([O-])=O)[N+]1=CC=CC(C1)C(O)=O	1
N-Acetyl-glucosamine phosphate	NA	NA	NA	NA	NA	NA	NA	0
Erythro-dihydrosphingosine	NA	NA	NA	NA	NA	NA	NA	0
Xylulose 5-phosphate	Xylulose 5-phosphate	HMDB0000868	439190	16332	C00231	5829	OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O	1
Hydroxynicotinic acid	NA	NA	NA	NA	NA	NA	NA	0
Orotic acid	Orotic acid	HMDB0000226	967	16742	C00295	318	OC(=O)C1=CC(=O)NC(=O)N1	1
Deoxyribose phosphate	NA	NA	NA	NA	NA	NA	NA	0
Mevalonic acid	Mevalonic acid	HMDB0000227	449	25351	C00418	127	CC(CCO)(CC(=O)O)O	1
Cytidine monophosphate	Cytidine monophosphate	HMDB0000095	6131	17361	C00055	5143	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	1
Nicotinamide adenine dinucleotide	NADH	HMDB0000902	5893	44215	C00003	5858	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	1
Pyruvic acid	Pyruvic acid	HMDB0000243	1060	32816	C00022	117	CC(=O)C(=O)O	1
Aminobenzoic acid	p-Aminobenzoic acid	HMDB0001392	978	30753	C00568	3261	NC1=CC=C(C=C1)C(O)=O	1
5,10 Methenyl tetrahydrofolate	NA	NA	NA	NA	NA	NA	NA	0
Deoxycytidine monophosphate	dCMP	HMDB0001202	13945	15918	C00239	6078	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	1
Dihydroxyacetone phosphate	Dihydroxyacetone phosphate	HMDB0001473	668	16108	C00111	6262	OCC(=O)COP(O)(O)=O	1
Uridine monophosphate	Uridine 5'-monophosphate	HMDB0000288	6030	16695	C00105	NA	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O	1
Dihydroxyisovalerate	NA	NA	NA	NA	NA	NA	NA	0
Inosine monophosphate	Inosinic acid	HMDB0000175	8582	17202	C00130	5196	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O	1
Deoxy-(methylthio)adenosine	NA	NA	NA	NA	NA	NA	NA	0
Nicotinic acid	Nicotinic acid	HMDB0001488	938	15940	C00253	6272	OC(=O)C1=CN=CC=C1	1
Hydroxyanthranilic acid	NA	NA	NA	NA	NA	NA	NA	0
Pantothenic acid	Pantothenic acid	HMDB0000210	6613	46905	C00864	NA	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	1
Adenosine monophosphate	Adenosine monophosphate	HMDB0000045	6083	16027	C00020	5111	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1	1
Epicatechin	Epicatechin	HMDB0001871	72276	90	C09727	3420	Oc1cc(O)c2c(c1)O(c1ccc(O)c(O)c1)(O)C2	1
Guanosine cyclic monophosphate	Cyclic GMP	HMDB0001314	24316	16356	C00942	6152	NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1	1
Ketobutyrate	NA	NA	NA	NA	NA	NA	NA	0
Prephenic acid	Prephenate	HMDB0012283	363602639	84387	C00254	NA	O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O	1
Riboflavin	Riboflavin	HMDB0000244	493570	17015	C00255	5249	CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1	1
Deoxyadenosine monophosphate	Deoxyadenosine monophosphate	HMDB0000905	12599	17713	C00360	3461	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	1
Vanillic acid	Vanillic acid	HMDB0000484	8468	30816	C06672	5471	COC1=C(O)C=CC(=C1)C(O)=O	1
N-Formyl-Tyrosine	NA	NA	NA	NA	NA	NA	NA	0
Maleic acid	Maleic acid	HMDB0000176	444266	18300	C01384	4198	OC(=O)C=C/C(O)=O	1
Malonic acid	Malonic acid	HMDB0000691	867	30794	C04025	3237	O=C(O)CC(=O)O	1
Hydroxy-indoleacetic acid	NA	NA	NA	NA	NA	NA	NA	0
Succinic acid	Succinic acid	HMDB0000254	1110	15741	C00042	114	O=C(O)CCC(=O)O	1
Adenosine cyclic monophosphate	Cyclic AMP	HMDB0000058	6076	17489	C00575	5120	[H][C@@]12COP(O)(=O)O[C@@]1([H])[C@@H](O)[C@@H](O2)N1C=NC2=C1N=CN=C2N	1
Gluthathione oxidized	NA	NA	NA	NA	NA	NA	NA	0
N-Carbamoyl-aspartic acid	NA	NA	NA	NA	NA	NA	NA	0
Hydroxybenzoic acid	4-Hydroxybenzoic acid	HMDB0000500	135	30763	C00156	5486	OC(=O)C1=CC=C(O)C=C1	1
N-Carbamyl-glutamic acid	NA	NA	NA	NA	NA	NA	NA	0
Isopentyl acetate	Isopentyl acetate	HMDB0031528	31276	31725	C12296	NA	CC(C)CCOC(C)=O	1
Malic acid	Malic acid	HMDB0000744	525	6650	C03668	118	OC(CC(O)=O)C(O)=O	1
Citramalic acid	Citramalic acid	HMDB0000426	441696	15584	C00815	5415	CC(CC(=O)O)(C(=O)O)O	1
Hydroxyglutaric acid	NA	NA	NA	NA	NA	NA	NA	0
Itaconic acid	Itaconic acid	HMDB0002092	811	30838	C00490	6483	C=C(CC(=O)O)C(=O)O	1
Adipic acid	Adipic acid	HMDB0000448	196	30832	C06104	115	C(CCC(=O)O)CC(=O)O	1
N-Acetylglutamic acid	N-Acetylglutamic acid	HMDB0001138	70914	17533	C00624	6031	CC(=O)N[C@@H](CCC(O)=O)C(O)=O	1
Hydroxyphenylacetic acid	Ortho-Hydroxyphenylacetic acid	HMDB0000669	11970	28478	C05852	5639	OC(=O)CC1=C(O)C=CC=C1	1
Uridine diphosphohexose	NA	NA	NA	NA	NA	NA	NA	0
Methylglutaric acid	Methylglutaric acid	HMDB0000752	12284	68566	NA	5720	CC(CC(=O)O)CC(=O)O	1
Dimethyl Succinic acid	NA	NA	NA	NA	NA	NA	NA	0
alpha-Ketoglutaric acid	Oxoglutaric acid	HMDB0000208	51	30915	C00026	5218	OC(=O)CCC(=O)C(O)=O	1
Dihydrofolate	Dihydrofolic acid	HMDB0001056	98792	15633	C00415	5970	NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2)N1	1
Dihydroxybenzoic acid	NA	NA	NA	NA	NA	NA	NA	0
Hydroxyphenyl-pyruvic acid	NA	NA	NA	NA	NA	NA	NA	0
Muconic acid	3-Hexenedioic acid	HMDB0000393	5351896	86952	NA	5382	C(/C=C/CC(=O)O)C(=O)O	1
Pyridinedicarboxylic acid	NA	NA	NA	NA	NA	NA	NA	0
Phosphoglyceric acid	Phosphoglyceric acid	NA	NA	NA	NA	NA	NA	1
Fructose 1,6-biphosphate	NA	NA	NA	NA	NA	NA	NA	0
Folinic acid	Folinic acid	HMDB0001562	149436	63606	C03479	6323	NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	1
Quinolinediol	NA	NA	NA	NA	NA	NA	NA	0
Pyridoxal 5 phosphate	Pyridoxal 5'-phosphate	HMDB0001491	1051	18405	C00018	6275	CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O	1
Citric acid+Isocitric acid	NA	NA	NA	NA	NA	NA	NA	0
Folic Acid	Folic acid	HMDB0000121	6037	27470	C00504	246	NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1	1
Hydroxyethylindole	NA	NA	NA	NA	NA	NA	NA	0
Pyridoxic acid	4-Pyridoxic acid	HMDB0000017	6723	17405	C00847	239	CC1=NC=C(CO)C(C(O)=O)=C1O	1
Phosphoenolpyruvic acid Results	NA	NA	NA	NA	NA	NA	NA	0
cis-Aconitic acid	cis-Aconitic acid	HMDB0000072	643757	32805	C00417	5130	OC(=O)CC(=CC(O)=O)C(O)=O	1
Aconitic acid	cis-Aconitic acid	HMDB0000072	643757	32805	C00417	5130	OC(=O)CC(=CC(O)=O)C(O)=O	1
Homocitrate	Homocitric acid	HMDB0003518	439459	52222	C01251	6943	OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O	1
Kynurenine	L-Kynurenine	HMDB0000684	161166	16946	C00328	72	N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O	1
Isopropylmalic acid	NA	NA	NA	NA	NA	NA	NA	0
5 Methyl tetrahydrofolate	NA	NA	NA	NA	NA	NA	NA	0
Indoline-2-carboxylate	NA	NA	NA	NA	NA	NA	NA	0
Indoleacetic acid	Indoleacetic acid	HMDB0000197	802	16411	C00954	5211	OC(=O)CC1=CNC2=C1C=CC=C2	1
Hydroxy hippuric acid	NA	NA	NA	NA	NA	NA	NA	0
Lipoamide	Lipoamide	HMDB0000962	863	17460	C00248	3372	NC(=O)CCCCC1CCSS1	1
Salicylic acid	Salicylic acid	HMDB0001895	338	16914	C00805	616	OC(=O)C1=CC=CC=C1O	1
Cytidine triphosphate	Cytidine triphosphate	HMDB0000082	6176	17677	C00063	5136	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	1
Deoxycytidine triphosphate	dCTP	HMDB0000998	65091	16311	C00458	5929	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	1
Flavin adenine dinucleotide	FAD	HMDB0001248	643975	16238	C00016	6106	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2	1
Guanosine triphosphate	Guanosine triphosphate	HMDB0001273	6830	15996	C00044	6128	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1	1
Phenylpyruvic acid	Phenylpyruvic acid	HMDB0000205	997	30851	C00166	328	OC(=O)C(=O)CC1=CC=CC=C1	1
Uridine triphosphate	Uridine triphosphate	HMDB0000285	6133	15713	C00075	5277	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O	1
Deoxyuridine triphosphate	Deoxyuridine triphosphate	HMDB0001191	65070	17625	C00460	6069	O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O	1
Adenosine triphosphate	Adenosine triphosphate	HMDB0000538	5957	15422	C00002	5523	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	1
Inosine triphosphate	ITP	HMDB0000189	8583	16039	C00081	5204	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O	1
Deoxythymidine triphosphate	Thymidine 5'-triphosphate	HMDB0001342	64968	18077	C00459	NA	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	1
Deoxyadenosine triphosphate	Deoxyadenosine triphosphate	HMDB0001532	15993	16284	C00131	6303	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	1
Octanoylcarnitine	L-Octanoylcarnitine	HMDB0000791	11953814	18102	C02838	NA	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	1
Phenolred	NA	NA	NA	NA	NA	NA	NA	0
Taurocholic acid	Taurocholic acid	HMDB0000036	6675	28865	C05122	5104	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C	1
Palmitoylcarnitine	L-Palmitoylcarnitine	HMDB0000222	11953816	17490	C02990	5231	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	1
Tauro-muriocholic acid	NA	NA	NA	NA	NA	NA	NA	0
Muricholic acid	Muricholic acid	HMDB0000865	92805	134216	NA	5826	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	1
Chenodeoxycholic acid	Chenodeoxycholic acid	HMDB0000518	10133	16755	C02528	207	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	1
Cholic acid	Cholic acid	HMDB0000619	221493	16359	C00695	206	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	1
Deoxycholic acid	Deoxycholic acid	HMDB0000626	222528	28834	C04483	265	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	1
Anthranillic acid	NA	NA	NA	NA	NA	NA	NA	0
Xanthurenic acid	Xanthurenic acid	HMDB0000881	5699	10072	C02470	5841	OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1	1
Kynurenic acid	Kynurenic acid	HMDB0000715	3845	18344	C01717	5683	OC(=O)C1=CC(=O)C2=CC=CC=C2N1	1
Nicotinamide mononucleotide	Nicotinamide ribotide	HMDB0000229	14180	16171	C00455	5238	NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O	1
Isovalerylcarnitine	Isovalerylcarnitine	HMDB0000688	6426851	73025	NA	5657	CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	1
Ketovaleric acid	2-Methyl-3-ketovaleric acid	HMDB0000408	189028	86365	NA	5397	CCC(=O)C(C)C(O)=O	1
Myristoylcarnitine	Tetradecanoylcarnitine	HMDB0005066	53477791	84634	NA	NA	CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	1
METABOLITES_END
#END