#METABOLOMICS WORKBENCH coraldm_20250922_061953 DATATRACK_ID:6467 STUDY_ID:ST004215 ANALYSIS_ID:AN007013 PROJECT_ID:PR002657
VERSION             	1
CREATED_ON             	September 23, 2025, 2:10 pm
#PROJECT
PR:PROJECT_TITLE                 	Intra-tumoral hypoxia promotes CD8+ T cell dysfunction via chronic activation of
PR:PROJECT_TITLE                 	integrated stress response transcription factor ATF4
PR:PROJECT_SUMMARY               	This study investigates TME metabolic alterations in T cells caused by chronic
PR:PROJECT_SUMMARY               	expression of ATF4 in the context of antitumor immunity. T cells were isolated,
PR:PROJECT_SUMMARY               	extracted in 80% methanol, and subjected to untargeted metabolomic profiling by
PR:PROJECT_SUMMARY               	high-resolution LC–MS/MS. To test the role of chronic ATF4 in T cells we used
PR:PROJECT_SUMMARY               	four biological replicates were analyzed per group, including OT-1-ATF4Tg/Tg and
PR:PROJECT_SUMMARY               	OT-1-E8IcreATF4Tg/Tg. Samples were processed to quantify hydrophilic
PR:PROJECT_SUMMARY               	metabolites, normalized to protein content and total ion counts, and analyzed
PR:PROJECT_SUMMARY               	using statistical and pathway enrichment approaches. The resulting dataset
PR:PROJECT_SUMMARY               	provides a comprehensive profile of metabolic changes in tumor
PR:PROJECT_SUMMARY               	antigen–specific T cells and will support mechanistic studies on how
PR:PROJECT_SUMMARY               	transcriptional regulation and the tumor microenvironment influence T cell
PR:PROJECT_SUMMARY               	metabolism. Chronic ATF4 signaling led to robust increases in tricarboxylic acid
PR:PROJECT_SUMMARY               	(TCA) cycle intermediates and enforced unrestrained electron transport chain
PR:PROJECT_SUMMARY               	(ETC) activity, as indicated by reduced succinate:α-KG, fumarate:α-KG, and
PR:PROJECT_SUMMARY               	2-HG:α-KG ratios. However, unchanged NADH:NAD ratios revealed a failure of
PR:PROJECT_SUMMARY               	complex I to keep pace with accelerated TCA metabolism. These findings
PR:PROJECT_SUMMARY               	demonstrate that sustained ATF4 activity promotes hyperactive mitochondrial
PR:PROJECT_SUMMARY               	metabolism, driving T cell exhaustion, mitochondrial defects, and apoptosis.
PR:INSTITUTE                     	University of North Carolina at Chapel Hill
PR:DEPARTMENT                    	Pharmacology
PR:LABORATORY                    	Thaxton Lab
PR:LAST_NAME                     	Alicea Pauneto
PR:FIRST_NAME                    	Coral del Mar
PR:ADDRESS                       	5229 Marsico Hall, University of North Carolina at Chapel Hill, Chapel Hill, NC
PR:EMAIL                         	coraldm@ad.unc.edu
PR:PHONE                         	(919) 966-9562
PR:PUBLICATIONS                  	Immunity Cell Press
PR:CONTRIBUTORS                  	Coral del MarAlicea Pauneto, Brian P.Riesenberg, Evelyn J.Gandy, Andrew
PR:CONTRIBUTORS                  	S.Kennedy, Genevieve T.Clutton, Jessica W.Hem, Katie E.Hurst, Elizabeth G.Hunt,
PR:CONTRIBUTORS                  	Jarred M.Green, Brian C.Miller, Steven P. Angus, Gary L. Johnson, Robert
PR:CONTRIBUTORS                  	J.Esther, Jennifer L. Guerriero,Peng Gao, David R.Soto-Pantoja, Robert L.Ferris,
PR:CONTRIBUTORS                  	Jennifer L. Modliszewski,Michael F. Coleman, H Kay Chung, Justin Milner,
PR:CONTRIBUTORS                  	Stergios J. Moschos,Luke Wiseman,Jessica E.Thaxton
#STUDY
ST:STUDY_TITLE                   	Intra-tumoral hypoxia promotes CD8+ T cell dysfunction via chronic activation of
ST:STUDY_TITLE                   	integrated stress response transcription factor ATF4
ST:STUDY_SUMMARY                 	This study investigates TME metabolic alterations in T cells caused by chronic
ST:STUDY_SUMMARY                 	expression of ATF4 in the context of antitumor immunity. T cells were isolated,
ST:STUDY_SUMMARY                 	extracted in 80% methanol, and subjected to untargeted metabolomic profiling by
ST:STUDY_SUMMARY                 	high-resolution LC–MS/MS. To test the role of chronic ATF4 in T cells we used
ST:STUDY_SUMMARY                 	four biological replicates were analyzed per group, including OT-1-ATF4Tg/Tg and
ST:STUDY_SUMMARY                 	OT-1-E8IcreATF4Tg/Tg. Samples were processed to quantify hydrophilic
ST:STUDY_SUMMARY                 	metabolites, normalized to protein content and total ion counts, and analyzed
ST:STUDY_SUMMARY                 	using statistical and pathway enrichment approaches. The resulting dataset
ST:STUDY_SUMMARY                 	provides a comprehensive profile of metabolic changes in tumor
ST:STUDY_SUMMARY                 	antigen–specific T cells and will support mechanistic studies on how
ST:STUDY_SUMMARY                 	transcriptional regulation and the tumor microenvironment influence T cell
ST:STUDY_SUMMARY                 	metabolism. Chronic ATF4 signaling led to robust increases in tricarboxylic acid
ST:STUDY_SUMMARY                 	(TCA) cycle intermediates and enforced unrestrained electron transport chain
ST:STUDY_SUMMARY                 	(ETC) activity, as indicated by reduced succinate:α-KG, fumarate:α-KG, and
ST:STUDY_SUMMARY                 	2-HG:α-KG ratios. However, unchanged NADH:NAD ratios revealed a failure of
ST:STUDY_SUMMARY                 	complex I to keep pace with accelerated TCA metabolism. These findings
ST:STUDY_SUMMARY                 	demonstrate that sustained ATF4 activity promotes hyperactive mitochondrial
ST:STUDY_SUMMARY                 	metabolism, driving T cell exhaustion, mitochondrial defects, and apoptosis.
ST:INSTITUTE                     	University of North Carolina at Chapel Hill
ST:LAST_NAME                     	Alicea Pauneto
ST:FIRST_NAME                    	Coral del Mar
ST:ADDRESS                       	5229 Marsico Hall, University of North Carolina at Chapel Hill, Chapel Hill, NC
ST:EMAIL                         	coraldm@ad.unc.edu
ST:PHONE                         	(919) 966-9562
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	WT1	Tha-Kat-20250312-WT1	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-WT1
SUBJECT_SAMPLE_FACTORS           	WT2	Tha-Kat-20250312-WT2	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-WT2
SUBJECT_SAMPLE_FACTORS           	WT3	Tha-Kat-20250312-WT3	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-WT3
SUBJECT_SAMPLE_FACTORS           	WT4	Tha-Kat-20250312-WT4	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-WT4
SUBJECT_SAMPLE_FACTORS           	OE1	Tha-Kat-20250312-OE1	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-OE1
SUBJECT_SAMPLE_FACTORS           	OE2	Tha-Kat-20250312-OE2	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-OE2
SUBJECT_SAMPLE_FACTORS           	OE3	Tha-Kat-20250312-OE3	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-OE3
SUBJECT_SAMPLE_FACTORS           	OE4	Tha-Kat-20250312-OE4	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	RAW_FILE_NAME(Raw file name)=Tha-Kat-20250312-OE4
#COLLECTION
CO:COLLECTION_SUMMARY            	This dataset contains untargeted metabolomic profiles of T cells isolated from
CO:COLLECTION_SUMMARY            	two experimental groups: OT-1-ATF4Tg/Tg and OT-1-E8IcreATF4Tg/Tg, with four
CO:COLLECTION_SUMMARY            	biological replicates per group. T cells were harvested, extracted in 80%
CO:COLLECTION_SUMMARY            	methanol, and analyzed using high-resolution LC–MS/MS. Metabolite abundances
CO:COLLECTION_SUMMARY            	were normalized to total protein content and total ion counts, with missing
CO:COLLECTION_SUMMARY            	values imputed and autoscaled to reduce heteroscedasticity. The dataset provides
CO:COLLECTION_SUMMARY            	quantitative measurements of hydrophilic metabolites across experimental groups,
CO:COLLECTION_SUMMARY            	enabling analysis of differential metabolite abundance and pathway enrichment in
CO:COLLECTION_SUMMARY            	T cells under varying genetic backgrounds.
CO:SAMPLE_TYPE                   	T-cells
CO:COLLECTION_METHOD             	T cells were isolated from mouse splenocytes and activated with CD3/28 beads
#TREATMENT
TR:TREATMENT_SUMMARY             	n/a
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	T cells were harvested and washed with sodium chloride solution, then
SP:SAMPLEPREP_SUMMARY            	resuspended in 80% methanol. Samples underwent three freeze-thaw cycles at
SP:SAMPLEPREP_SUMMARY            	−80 °C and were stored at −20 °C overnight to precipitate hydrophilic
SP:SAMPLEPREP_SUMMARY            	metabolites. Following centrifugation at 20,000 × g, the methanol supernatant
SP:SAMPLEPREP_SUMMARY            	was collected for metabolite analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Scientific UltiMate 3000 HPLC
CH:COLUMN_NAME                   	Waters XBridge Amide (100 x 4.6mm,3.5um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 20 mM ammonium hydroxide; 20 mM ammonium acetate, pH
CH:SOLVENT_A                     	= 9.0
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	0 min, 15% A; 2.5 min, 64% A; 12.4 min, 40% A; 12.5 min, 30% A; 12.5-14 min, 30%
CH:FLOW_GRADIENT                 	A; 14-21 min, 15% A.
CH:FLOW_RATE                     	150 μL/min
CH:COLUMN_TEMPERATURE            	40 °C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	MS Acquisition Comments: Samples were analyzed using high-resolution LC–MS/MS.
MS:MS_COMMENTS                   	Data were acquired in positive/negative polarity switching mode ion mode
MS:MS_COMMENTS                   	Metabolites were detected using full-scan MS followed by tandem MS (MS/MS) for
MS:MS_COMMENTS                   	structural confirmation. Data Processing Comments: Metabolites were identified
MS:MS_COMMENTS                   	by matching accurate mass, retention time against analytical standards, and/or
MS:MS_COMMENTS                   	MS/MS fragmentation patterns. Peak areas were normalized to total ion counts
MS:MS_COMMENTS                   	prior to statistical and pathway enrichment analysis. Software / Procedures Used
MS:MS_COMMENTS                   	for Feature Assignments: Metabolite identification and quantification were
MS:MS_COMMENTS                   	performed using MetaboAnalyst 5.0 as per standard workflow. KEGG pathway
MS:MS_COMMENTS                   	enrichment analysis was conducted using MetaboAnalyst 5.0.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	total ion count
MS_METABOLITE_DATA_START
Samples	Tha-Kat-20250312-WT1	Tha-Kat-20250312-WT2	Tha-Kat-20250312-WT3	Tha-Kat-20250312-WT4	Tha-Kat-20250312-OE1	Tha-Kat-20250312-OE2	Tha-Kat-20250312-OE3	Tha-Kat-20250312-OE4
Factors	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-ATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg	Sample source:T-Cells | Genotype:OT1-E8IcreATF4 Tg/Tg
1-methylnicotinamide+	138345.565	208076.7084	192813.7395	233989.0448	194320.1947	212534.7763	450078.481	461062.4983
2,3-bisphospho-D-glycerate	0	0	0	0	0	0	0	0
2-HG	50159204.19	41148403.88	66986513.6	61445227.69	156792781.3	337026534.2	200233959.2	190414858.1
2-keto-3-deoxy-d-gluconic acid	0	0	0	0	0	0	0	0
2-ketoadipic acid	223006.8148	142527.38	271119.311	284738.445	354737.3676	396195.2585	370434.0074	324535.9558
2-ketobutyric acid	0	0	0	0	0	0	0	0
3,4-dihydroxymandelic acid	0	0	0	0	0	0	0	0
3,4-dihydroxyphenylpropanoate	0	0	0	0	0	0	0	0
3-hydroxy-anthranilic acid	0	0	0	0	0	0	0	0
3-hydroxykynurenine	0	0	0	0	0	0	0	0
3-methoxytyramine	848835.0223	863446.6984	946062.4731	1124963.454	472720.2151	581331.1596	293786.2413	277861.0448
3-methylcrotonyl-CoA	0	0	0	0	0	0	0	0
3-phospho-serine	0	0	12858.20639	0	1066041.644	379929.2076	1481525.543	817612.4508
3-ureidopropionic acid	0	0	0	0	0	0	0	0
5-aminopentanoic acid	0	0	0	0	0	0	0	0
5'-deoxyadenosine	0	0	0	0	0	0	0	0
5-HIAA	0	0	0	0	0	0	0	0
5-hydroxytryptophan	0	0	0	0	0	0	0	0
5-methylcytosine	0	0	0	0	0	0	0	0
5-methyl-THF	0	0	0	0	0	0	0	12737.19679
5'-methylthioadenosine	10124424.72	9631074.663	11826142.4	12441477.61	12977718.61	17106353.02	14107923.55	13845333.66
6-phosphogluconic acid	0	0	0	0	0	0	0	0
acetoin	156872.2204	243655.5152	166573.8125	265395.9637	205866.0714	271304.3933	213169.0505	175805.3083
acetylcarnitine+	32978176.35	32058097.3	42143885.17	46942236.04	56596965.23	71596213.33	75187792.23	60890879.57
acetylcholine+	2028599.486	1587373.087	2140172.465	1875671.738	1703065.321	1808327.853	2481879.903	4255580.213
acetyl-CoA	242032.3723	86602.15471	158461.3873	38893.96226	67597.80003	20328.52423	58924.00467	35479.58491
aconitic acid	23892621.58	30912970.09	34317923.16	37917807.33	24037140.19	21043095.03	29976385.07	24903098.32
adenine	2355687.157	3454582.724	2299137.112	2000520.357	2728534.469	1222634.367	3526943.218	2469144.797
adenosine	525370.1032	412055.9227	229313.95	324641.1347	548352.9553	654006.7848	957603.7711	603916.9295
adenylosuccinate	20314.02807	32166.65907	14022.21619	84971.01499	84923.40057	92450.30665	64591.74652	22955.67422
ADP-D-glucose	0	0	0	0	51374.61245	0	59860.33945	0
agmatine	0	0	0	0	0	0	0	0
AICA ribonucleotide	235594.1699	212379.3455	495146.2631	313508.5848	897946.6116	995055.6141	1594387.342	963817.8789
a-KG	11870779.03	7080656.243	13722655.6	10058849.86	62998367.27	69989284.29	67405533.7	56162802.05
alanine	15807270.07	14763862.29	22961003.74	18591719.82	64519254.09	91922252.22	112347841.1	107005393.3
allantoin	919893.4966	712635.58	1950814.49	1156488.212	3334692.985	2689367.068	5562587.85	3042128.221
anserine	0	0	0	0	0	0	0	0
anthranilic acid	599860.4133	468557.1967	487478.2163	513803.4067	506647.6683	585517.3285	885620.0835	1135174.914
arginine	71037352.22	60017460.81	110645986	87715916.6	97480060.21	155101481.2	174691871.2	99489367.82
ascorbic acid	0	0	0	0	0	0	0	0
asparagine	99634114.62	88961892.71	139618214.7	126584003.1	205359270.4	262610143.5	305166460.5	208845310.3
aspartic acid	42778893.15	35776108.54	61515286.44	54346387.25	153905033.6	183769725.8	201376487.9	152452203.7
b-alanine	57627313.7	66173016.98	87553508.04	82587456.54	107368966.8	141768817.4	137754137.9	117740163.6
betaine+	95653412.94	71213442.96	138326379.5	117778189.7	243293909.7	300000556	405257022.5	258661089.3
bilirubin	632672.8537	380012.3656	331735.6442	370482.3151	642503.5488	667589.8976	333571.7251	326532.9706
biotin	0	0	0	0	0	0	0	0
butyrylcarnitine+	24478890.3	19681637.74	28035715.88	25534906.18	22943774.41	37435059.72	32300680.76	23607619.1
caffeic acid	0	0	0	0	0	0	0	0
carbamoyl phosphate	490244.0883	371778.0028	722835.985	478458.511	1315390.812	858998.1729	2025585.643	1056673.186
carnitine+	66009474.56	66455083.06	89162901.89	92061137.47	119381435.9	142678610.4	202307651.9	127406000.7
carnosine	0	0	0	0	0	0	0	0
cCMP(2',3'-)	0	0	0	0	0	235813.5336	0	0
CDP	956037.8138	2032556.657	1545644.064	2034952.808	2309734.173	2712916.673	2953829.205	2471396.463
CDP-choline+	0	0	0	0	21981.04673	0	0	12269.76869
cGAMP	209955.1716	224030.0311	414677.1558	318885.8212	887419.5736	635477.6652	1206177.268	792867.005
cGMP	0	0	0	0	0	0	0	0
choline+	255206409.1	252172413.1	355227578.5	326181062.9	444258446.7	557396288.4	773326310.7	491092095.2
citraconic acid	7227242.525	21790922.79	11359850.48	19215405.59	9831175.963	8596312.883	8969728.04	23402292.49
citramalic acid	0	0	0	0	0	0	0	0
citrulline	5136299.193	4990181.18	6674761.597	6635313.281	4404224.138	6589703.934	6824838.732	5402733.262
CMP	36184.75115	231271.7593	49286.82736	239134.0453	34585.82352	216571.7151	62525.79311	72479.30551
coenzyme A	266656.4125	233060.463	416943.3233	353728.3643	734868.8004	818454.3672	819417.1466	543438.1428
cortisol	0	0	0	0	0	0	0	0
creatine	46538380.1	76724488.65	141878044.9	141471979.6	222138063	199704420.2	328381591.2	174517453.3
creatinine	5284545.013	4301247.804	7779297.646	6209663.597	8266072.176	11494707.73	13995844.72	7645934.069
CTP	12178385.38	8586505.354	14933947.26	12990838.17	27124100.62	32870609.94	36499424.22	25775001.46
cystathionine	29237.60252	7319.199829	52119.61441	17118.47966	43897.8353	28188.34812	48879.33547	27992.31251
cysteine	203504.8135	76348.71123	403425.6543	268407.0062	451047.1979	393915.3752	331057.1009	530597.1206
cysteine-S-sulfate	0	0	0	0	0	0	0	0
cystine	0	0	0	0	0	0	0	0
cytidine	73088.71728	140840.047	96242.73218	126844.7446	97134.16783	167613.8406	139471.5583	134994.914
cytosine	518692.9035	268147.9311	418662.8274	327430.4822	562693.9985	415325.2649	652131.7303	594647.179
dADP	0	0	0	0	0	0	0	0
dAMP	16776.89847	52056.07982	80662.59822	60767.15729	215034.594	140472.7552	236560.8284	100245.6362
D-arabinono-1,4-lactone	0	0	0	0	0	0	0	0
dATP	0	0	0	0	63836.80619	11252.54117	89899.2604	30991.61596
dCDP	0	0	0	0	0	0	0	0
dCMP	0	0	0	0	0	0	0	0
dCTP	147274.6224	201182.3507	388003.641	325949.3131	774844.2682	650246.8982	1010064.062	782579.3417
dehydroascorbic acid	0	0	0	0	0	0	0	0
deoxyadenosine	0	0	0	0	0	0	0	0
deoxycarnitine+	20513069.84	19226721.78	28267759.25	27120876.74	29993105.89	38001617.39	44121863.88	32441822.23
deoxycytidine	107217.8803	41461.05131	208190.6393	112114.2542	206286.7886	275289.383	352023.25	238970.7071
deoxyguanosine	0	0	0	0	0	0	0	0
deoxyinosine	0	0	0	0	0	0	0	0
deoxyuridine	0	0	0	0	0	0	0	0
D-erythrose-4-phosphate	0	0	0	0	0	0	0	0
dihydroorotate	589579.3819	682426.3275	807054.0372	1012647.138	270451.1922	387052.0393	262961.969	286413.3664
dimethylglycine	762045.3195	606417.1166	1067797.121	941679.5262	2144364.326	2469767.861	3307377.293	2037361.054
DL-DOPA	0	0	0	0	0	0	0	0
DOPAC	0	0	0	0	0	0	0	0
D-sedoheptulose	0	0	0	0	0	0	0	0
D-sedoheptulose-7-phosphate	177099.0605	164362.8241	310786.5573	187824.7129	646522.5716	323044.6818	1209049.91	495829.0603
dTMP	0	0	0	10813.49516	0	14938.81361	0	0
dTTP	0	0	0	0	105498.4926	15390.81908	338498.0496	38716.32284
dUMP	0	0	0	0	0	0	0	0
dUTP	0	0	0	0	0	0	0	0
epinephrine	0	0	0	0	0	0	0	0
ethanolamine	246080.4315	225547.3138	332244.7549	205133.2997	229601.0417	180862.8705	205347.366	464344.8405
FAD	266903.6943	215820.4411	237012.9604	284623.5167	176856.7387	245444.1171	163019.3053	135178.6169
FMN	0	0	0	0	0	0	0	0
folate	0	0	0	0	0	0	0	0
fumaric acid	31608206.57	31490914.36	42080565.14	44929334.89	75169717.33	99283239.87	113069623.6	86000345.22
GABA	19492807.62	20602793.5	30108481.39	28520620.88	40211078.52	55816093.07	59120289.77	43375910.54
GDP	2978508.421	5887535.183	5007044.708	7978893.123	5461958.806	4958512.247	6935402.988	6064714.395
GDP-L-fucose	0	0	0	0	49555.44485	47813.68329	29148.69938	18755.41607
geranyl-PP	0	0	0	0	0	0	0	0
glucono-lactone	0	0	0	0	0	0	0	0
glutamate	179794224.5	170702053.1	241923803.5	237854847.1	676095607	793584368.5	869520695.7	679016305.8
glutamine	5879482.739	6542511.83	16026086.21	7200556.649	62902674.93	65298057.59	146707396.2	69749035.04
glutathione	61933224.34	68512699.26	99417629.42	89283047.46	258717861.5	264297894.6	321852102.1	230083528.7
glutathione disulfide	8722316.802	7006886.143	10604296.11	11215578.79	12408669.58	17529601.17	17312347.67	13788782.38
glyceric acid	0	0	0	0	0	0	0	0
glycine	27038091.93	25664787.65	45109598.45	38223945.76	65999092.14	100574151.7	115558814.9	108857268.6
glycylglycine	110567.273	350880.6458	296725.3027	260091.4077	342066.4953	430644.7291	407461.988	456716.4728
glyoxylic acid	0	0	0	0	0	0	0	0
GMP	142405.1768	479712.0135	206845.7304	511312.274	278475.9217	286758.4126	293745.15	188838.4477
GTP	15061344.71	10232667.78	16748654.71	15070139.89	20819490.77	28093721.38	28176151.52	19927158.66
guanidine	26159122.39	6175224.374	2968810.808	2231732.421	3423825.158	26351510.61	2163906.404	15726894.92
guanidinoacetate	851882.1266	964583.6153	1647972.352	1639353.178	1784603.872	2351743.336	2868186.74	1567212.922
guanine	0	0	0	0	0	0	0	0
guanosine	0	0	0	0	0	0	0	0
gulonic-lactone	0	0	0	0	0	0	0	0
hexanoylcarnitine+	1374350.634	942437.0273	1696431.795	1125783.547	1179954.57	1343768.288	577203.4629	1196545.03
histamine	1161459.478	1152464.173	1233142.942	1166842.83	3276466.383	3153589.604	3968364.816	3903741.137
histidine	15295884.44	15105757.97	18206227.9	15465442.15	25393462.57	24077415.53	40936934.19	24740075.57
homocysteine	0	0	0	0	0	0	0	0
homocystine	0	0	0	0	0	0	0	0
homogentisic acid	0	0	0	0	0	0	0	0
hydroxypyruvic acid	0	0	0	0	0	0	0	0
hypoxanthine	175030.9476	219722.9211	306030.2365	367219.8725	377791.0732	215548.8376	560102.1201	573243.8171
IDP	0	0	0	0	0	0	0	0
imidazole-4-acetate	1052108.246	1059747.897	1122061.304	1189816.036	1058807.024	1400001.331	737780.8989	1282027.792
IMP	30778.87566	8216.927051	130944.9915	188441.6374	342143.1091	165892.0371	786231.7809	498104.0567
inosine	105141.2738	68749.71721	70960.47932	60211.86047	109718.995	760480.5136	239322.5716	126429.6148
isopentenyl pyrophosphate	0	0	0	0	0	0	0	0
isovaleryl-CoA	0	0	0	0	0	0	0	0
itaconic acid	773189.8004	952996.1666	1029557.043	1328466.571	5192881.843	6221176.964	6693671.314	5830463.943
kynurenic acid	0	0	0	0	0	0	0	0
kynurenine	197023.3514	221968.0279	121801.0202	253984.2551	295460.8364	399902.7677	557428.3275	126901.144
lactic acid	3406914035	3314022497	4631662175	3805102827	3432365010	3687797480	4712683315	3362553137
L-arginino-succinate	166116.3356	169369.9839	458465.9796	278144.0266	2438638.28	1231385.059	3670454.291	2308973.917
L-cysteic acid	0	0	0	0	0	0	0	0
levulinic acid	4320092.09	5072977.826	6177186.768	4379187.071	5616334.222	4050305.787	4054536.358	6104682.282
lipoamide	0	0	0	0	0	0	0	0
L-NMMA	93855.99124	102523.0652	236063.4799	165193.6546	207617.1305	328478.0382	404339.4095	143945.1953
L-tyrosine methyl ester	783111.9227	975705.705	1487122.783	1305973.106	1723047.809	1639465.715	1800868.927	1507537.224
lysine	5955447.883	4921061.713	5211214.986	5750165.525	10696760.73	12900584.27	13398750.73	11749048.55
maleic acid	7695507.692	7133889.201	9990999.111	9584660.944	5573797.571	5583709.579	3999151.847	6247039.238
malic acid	1036613756	924994500	1312947095	1293074811	2490177886	2442669934	3570982589	2427955907
malonic acid	12423508.34	8749248.688	27165388.81	20110539.25	17330838.06	10929163.4	10096573.75	23566900.83
malonyl-CoA	0	0	0	0	0	0	0	0
ManNAC	39187.62115	10004.14704	27210.09376	48027.04894	8820.645053	137721.4001	10487.05321	40644.9188
methionine	5272147.19	4162005.797	9414935.524	5905101.003	11613555.3	17304747.05	20809614.95	14623909.89
methylglyoxal	694592.6458	828940.9652	1095888.629	1035977.059	664863.9759	655021.3355	1452541.347	777998.9127
methylmalonic acid	7326263.171	6675832.227	8863483.04	7653880.011	8948743.338	10624716.38	10293193.39	7619675.426
mevalonic acid	2295302.871	2513500.652	2646955.029	2016067.879	2088890.109	1562864.75	2539953.912	2218850.777
N-acetylaspartic acid	557566.0454	519744.6913	674561.4347	795428.6181	1024552.486	2162241.482	1519817.16	1428827.956
N-acetylaspartylglutamic acid	0	0	0	0	0	0	0	0
N-acetyl-L-glutamic acid	557355.4221	664963.3639	746832.8743	817246.2978	1688291.666	2151503.692	2331654.269	1629478.685
NAD+	8467839.676	5420479.828	9817679.986	9008016.36	12333583.63	9221948.368	14322448.4	10874511.95
NADH	257375.9062	262781.7139	382584.7625	377265.6598	195014.5677	845866.0637	608738.5468	301287.6236
NADP+	696164.0049	481288.839	760226.1716	710870.8404	1177350.109	1123342.49	1138540.539	869133.9333
NADPH	0	0	0	0	0	0	0	0
N-carbamoyl-L-aspartate	2534290.163	1925439.473	3181344.99	2984094.194	1085150.592	560296.7363	1283333.722	1037814.824
N-formyl-L-methionine	644903.2138	475118.6649	1177207.557	1038431.662	1732388.058	2231745.646	2471154.023	1812929.456
nicotinamide	7077243.383	18530313.07	14273107.87	19273706.94	25347628.48	37210757.5	37007836.94	26882522.01
nicotinamide riboside+	0	0	0	0	0	0	0	0
nicotinic acid	0	0	0	0	0	0	0	0
N-methyl-alanine	0	0	0	0	0	0	0	0
N-methylaspartic acid	179794224.5	170702053.1	241923803.5	237854847.1	676095607	793584368.5	869520695.7	679016305.8
N-methyltryptamine	230450.2666	506831.9882	410262.798	352528.509	243673.2636	221789.4799	197296.2248	220143.0533
NMN	0	0	0	0	0	5377.504539	0	0
norepinephrine	0	0	0	0	0	0	0	0
normetanephrine	0	0	0	0	0	0	0	0
ornithine	2263275.973	1742371.023	4409367.866	3051416.585	4474031.959	8555184.583	8308291.377	8319000.293
orotic acid	1613430.574	758377.5356	1825917.815	1207779.323	475666.4128	2730216.924	642730.6662	536055.8475
orotidylic acid	0	0	0	0	0	0	0	0
O-succinyl-homoserine	0	0	0	0	0	0	10157.20665	0
oxalacetic acid	380557.397	236574.5913	253127.0301	408796.7949	107846.0101	187943.4172	98413.88479	37454.28456
palmitic acid	179901834.9	194533465	201606945.5	228159144.2	344027714	277564146.6	249549482.9	360026851.2
pantothenic acid	11372932.99	9814804.576	12265699.49	15030752.93	29411912.13	44100532.94	51916284.71	36171237
phenethylamine	0	0	0	0	0	0	0	0
phenylalanine	14856334.91	36828661.77	32313014.46	39138208.42	29593471.02	27450344.47	60856664.11	32317840.89
phenylethanolamine	0	0	0	0	0	0	0	0
phosphocholine+	59136173.1	51280917.53	75909278.03	78711059.89	243508244.4	325993798.6	357944813.5	245161841
phosphocreatine	680834.6845	292125.3802	1135375.799	820682.9985	2222075.15	1689012.257	2718386.986	1879716.001
phosphoenolpyruvate	0	0	0	0	159780.8468	0	500555.938	158986.3627
picolinic acid	0	0	0	0	0	0	0	0
pipecolate	0	0	0	0	0	0	0	0
proline	417466120.7	375808434.5	526769439.9	543702179.5	814876725.4	945526978.5	1214685617	808635758.5
propionic acid	757713.434	772538.9983	1266203.468	1183335.761	1907041.801	1859230.682	2876488.162	2103755.055
propionylcarnitine+	4865465.589	4124610.994	7932711.261	5435295.305	13693381.52	15866945.68	9880395.153	14032380.55
PRPP	870241.2043	694645.6137	665021.653	840323.4095	1199104.764	1465932.378	1589222.192	924966.0802
pseudouridine	251757.3052	184727.5076	200773.2836	263734.8345	255665.3453	257669.9038	401150.6226	453786.0227
purine	0	0	0	0	0	0	0	0
putrescine	27123844.2	20754747.86	18187130.88	16216748.49	15284253.32	13600581.47	23175983.59	10942051.3
pyridoxal	651654.2425	536316.3061	533580.283	632483.2181	323362.0999	842180.7015	577699.5669	400704.9509
pyridoxal phosphate	0	0	0	0	0	0	0	0
pyridoxine	2523729.707	2423064.316	4370035.246	2628624.512	1644016.811	4677192.43	5702158.138	2804639.924
pyroglutamic acid	696264356.4	514897906.9	921733934.5	669576826.5	498648099.9	703856351.6	724600967.6	722107253.9
pyruvic acid	37691281.61	23210715.89	31015856.19	32888641.99	39345762.19	57418583.93	35170692.49	48609037.35
quinolinic acid	0	0	0	0	0	0	0	0
S-adenosyl-L-homocysteine	341084.9414	419336.8538	727999.3209	692057.6115	1234204.071	1946767.745	2096510.907	970691.5635
S-adenosyl-L-methionine+	3264297.85	2533898.319	3897565.607	4154128.862	3788114.296	4758455.719	4882570.279	4094100.645
S-adenosylmethioninamine+	0	0	0	0	0	0	0	0
SAICAR	144000.7193	12475.4416	17818.27391	27376.08658	1773073.312	1784622.768	2185557.389	1224153.898
serine	14255184.83	13702769.84	17511034.53	16293167.39	56744879.76	61518999.59	86457510.33	58655715.49
serotonin	540277.8381	545815.1977	679026.8282	594915.0632	2095390.618	3855201.899	3094831.773	1994088.844
succinic acid	16039528.66	15266119.04	26265873.4	23234655.39	52257093.19	62362196.7	80560453.85	71644359.68
sucrose	15454.75376	0	0	55667.06696	16608.07752	58978.38899	0	143273.3039
taurine	270537046	252081270.5	355981068.6	345227622.1	491239170.7	590682286.7	711113738.1	497261678.3
thiamine diphosphate+	286258.5146	226979.392	506889.2842	573766.8099	254077.444	580366.328	409867.3306	334447.4905
thiamine phosphate+	0	0	0	0	0	0	0	0
thiamine+	809642.9999	920634.6916	2968684.907	1065648.264	1203498.407	2815716.757	4933980.543	1984723.025
thymidine	0	0	0	0	0	0	0	0
thymine	0	0	0	0	0	0	0	0
tryptamine	0	0	0	0	0	0	0	0
tryptophan	900444.99	1237185.184	1314475.089	1532347.537	1599594.525	2409958.034	4351634.99	1953108.918
tyramine	0	0	0	0	0	0	0	0
tyrosine	3258348.335	3720034.414	4494340.838	4748245.816	4722929.725	7394009.656	13017784.28	6118505.434
UDP	4925476.035	4200299.077	6349565.483	5862368.143	11597414.74	14946351.04	16250335.9	11811870.15
UMP	13176.12933	108799.2078	120672.9533	523227.3765	381843.5701	253624.717	904796.0941	403115.6135
uracil	0	0	0	0	0	0	0	0
uracil 5-carboxylic acid	0	0	0	0	0	0	0	0
urea	353905.5437	274212.9803	431614.3706	397348.398	722448.1749	1008412.552	1007904.448	756512.3242
uric acid	508734.4799	620653.3491	767569.6075	743493.85	348221.1847	1508256.56	610987.5298	644268.6865
uridine	0	0	0	0	0	0	0	0
UTP	11049586.12	11625576.98	17367250.54	15978158.76	34220134.11	36834010.15	46438666.78	30466680.07
vitamin B2	0	0	0	0	7532.408141	0	0	0
xanthine	335874.8599	193693.3184	694781.967	394815.9613	1251032.925	1406329.507	3627668.622	1606832.881
xanthosine	0	0	0	0	0	0	0	0
xanthurenic acid	0	0	0	0	0	0	0	0
XMP	0	0	0	0	0	0	0	0
y-glutamylcysteine	260624.5596	295389.8295	352259.3882	390798.1666	1487110.66	1613749.852	1594298.3	1195368.65
1,3-bisphospho-D-glycerate	0	0	0	0	0	0	0	0
1-phenylethylamine	2367063.224	3816821.578	2710508.106	3514822.377	1411503.316	1860611.686	873042.9387	1996705.814
2- / 3-phosphoglycerate	480797.8264	425960.4876	1361372.13	599831.8308	1752490.121	984597.6968	4657360.229	1359578.577
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine	0	0	0	0	0	0	0	0
2-/ 3- hydroxybutanoic acid	9285453.584	8921621.368	9287728.318	7237700.628	10190166.42	6273196.818	9951428.472	6678723.507
2-aminobutyric / 2-/3-aminoisobutyric acid	1056697.504	1921499.585	1982368.825	1490110.119	1366824.318	1839910.141	1951119.991	1421513.296
2-ketovaleric acid / (iso)	2905256.313	2179442.288	2879179.717	2108682.958	4621368.341	7610543.349	9309006.157	5289393.085
3- / 4-hydroxyphenylacetic acid	0	0	0	0	0	0	0	0
3- / 7-methylguanine	0	0	0	0	0	0	0	0
3-hydroxypropanoic acid	98070180.35	114167257.3	194804585.8	139438043.6	195886510	190195745.3	133458561.3	256676444.1
3-phosphohydroxypyruvic acid	41142.85031	13753.70829	89495.28865	47376.52883	546516.8037	579383.4004	510423.2187	490840.0007
4-hydroxybutyric acid	0	0	0	0	0	0	0	0
4-hydroxyphenylpyruvic acid	0	0	428543.0153	287275.3756	0	0	0	0
4-hydroxyproline / 5-aminolevulinate	60045758.53	52485351.78	94851264	82735168.81	181163167.2	220275987.1	263720895.1	180635962.3
6-aminohexanoate	0	0	0	0	0	0	0	0
6-phosphoglucono-D-lactone	0	0	0	0	0	0	0	0
acetoacetic acid / succinic semialdehyde	1974996.446	2073287.86	2499504.372	2271701.084	2831619.934	2122479.245	5058578.501	2553315.963
acrylic acid	1705586.334	1706651.974	2634004.399	2832142.932	4914630.519	7673912.721	8577415.914	6131797.131
ADP / dGDP	8448987.909	10167446.8	14113100.59	15296615.46	18279781.49	19540188.87	25896474.54	17875438.71
AMP / dGMP	1348043.782	3049436.7	2381949.646	4639661.041	2217996.711	2803322.295	2228536.604	1743736.676
anandamide	0	0	0	0	0	0	0	0
ATP / dGTP	14622612.16	37736075.67	55256956.78	53332304.61	91597387.64	64292875.89	126515742.3	85357052.91
betaine aldehyde+	0	0	0	0	0	0	0	0
butyric acid / (iso)	3807154.018	2938370.826	3811505.204	3959470.429	2949679.225	3246576.952	3330381.789	2878534.383
cAMP(2',3') / cAMP(3',5')	14974.26005	15570.13702	19242.63441	23165.83416	32799.74263	35372.32473	41792.17708	21417.11563
citrate / citrate(iso)	26164050.97	23770845.91	34938359.97	31876012.71	55099523.2	36620706.9	83660647.33	38864562.49
D-galactonic acid / D-gluconic acid	5470305.719	4499047.374	6746599.628	6427380.641	5720865.311	10381317.32	7413328.62	7073397.875
D-galactosamine/glucosamine-1/6-phosphate	0	0	5594.072724	0	0	0	0	0
D-glucuronolactone / D-galacturonolactone	2010130.639	2115912.766	2294734.588	2505102.681	2108712.549	2354633.98	3000734.844	2930474.236
dopamine / octopamine	0	0	0	0	0	0	0	0
D-ribose-1/5-phosphate / D-ribulose 5-phosphate	284482.3486	183624.9778	561293.6378	491599.2763	1076894.702	731548.8817	2229640.871	1036464.955
F-1,6/2,6-DP	2520802.139	641831.5434	1305991.409	873823.2894	1894599.995	3020804.481	7202229.451	2523827.822
F1P	0	0	0	0	0	0	21997.4994	0
F6P / G1P / G6P	2078388.755	2214989.766	1648798.113	1446618.81	1328521.383	1310999.248	3291265.386	1268445.225
fructose / mannose	717997.5298	914752.2432	3626324.183	917408.0509	920805.8988	3626985.006	4722118.653	2178374.962
galactosamine / glucosamine / mannosamine	129946.5863	112975.626	320025.9487	222669.0394	185447.2089	680443.7975	723125.6486	674287.619
galactose / glucose	1018464.774	2052300.655	13800099.47	1688102.887	4156356.942	25666966.4	25734254.54	13811413.21
GalNAC / GlcNAC	391399.9219	320445.2884	320341.6502	556528.3389	368239.7149	461657.2724	885814.4675	279347.9518
GAP / DHAP	473031.1526	172316.0542	713289.3099	542504.2252	954974.0074	715904.4472	2277164.483	830236.2026
glutaconic acid / mesaconic acid	6268402.351	7688678.781	8875800.224	11227521.86	11575569.09	28116134.99	17178980.06	15709357.01
glyceraldehyde	0	0	0	0	0	0	0	0
glycerol 2/3-phosphate	834100.9851	582905.0953	1109598.183	1067003.155	1334605.556	689091.6715	2312895.454	1162859.252
homoserine / threonine / allothreonine	4458814.483	4627970.223	7489835.604	6607214.885	13799781.36	19642863.6	20819946.79	14895463.29
hydroxyphenyllactic acid / HVA	688156.51	578142.7512	830180.4136	864063.3253	1983742.405	2202929.404	2463778.794	1774348.476
isonictinic acid	0	0	0	0	0	0	0	0
lactose / maltose	0	0	0	16067.7727	15933.63583	13194.06419	16482.72638	180360.6273
leucine / leucine(iso) / norleucine	85437084.79	125167864.6	113841499.3	153190129.6	182333234.4	222801789.1	343591580.2	234025611.9
mandelic acid / vanillin	0	0	0	0	0	0	0	0
melatonin	0	0	0	0	0	0	0	0
N1/N8-acetylspermidine	0	0	0	0	0	0	0	0
N1-acetylspermine	0	0	0	0	0	0	0	0
N-acetyl-b-alanine / N-acetyl-alanine	10039703.2	10916922.24	11449388.03	10490244.6	13079596.97	21058210	15701475.06	12845962.66
N-acetyl-DL-serine / O-acetyl-L-serine	17435606.6	13166600.32	22453971.05	20799204.01	37955500.11	49058517.11	61576909.24	43066426.29
N-acetylglucosamine 1/6-phosphate	0	0	66523.66636	13107.9592	85645.61996	0	169701.1696	49627.39552
nebularine	0	0	0	0	0	0	0	0
phenylephrine / synephrine	0	0	0	0	0	0	0	0
pyrroline hydroxycarboxylic acid	11940240.89	11926945.02	17133623.87	15890071.83	55693728.28	67769845.62	91215124.46	57853980.4
sorbitol / galactitol / L-iditol / manitol	14439114.6	14710955.47	20145528.36	17293601.18	14334199.83	17886046.89	21423124.58	14918162.71
spermidine	619058781.7	748985386.6	941990900.3	1170127763	1506703101	1394942816	2706709881	1746754991
spermine	10826828.49	11295119.78	10354732.9	10241911.41	12453585.04	9853865.065	15901213.1	9881168.9
stearic acid	79776579.16	68759760.66	63994185.71	100125811.8	159989618.6	85590022.75	79048550.85	119281613.7
succinyl- / methylmalonyl- CoA	0	0	0	0	0	0	0	0
UDP-D-galactose / UDP-D-glucose	2871920.735	2413538.807	3909579.648	4097317.198	9823053.346	7922620.894	12614674.63	9002516.8
UDP-N-acetyl-galactosamine/UDP-N-acetyl-glucosamine	9351029.061	9689099.336	11788216.86	13132600.65	13575365.57	17754650.38	18576934.08	13013051.49
valine / norvaline	18259498.37	9111927.722	12379739.82	5565659.549	12981445.75	19561295.9	18281155.71	22464444.1
xylitol / arabitol / ribito	1387484.292	1089334.891	1417737.025	1292449.007	1790614.566	1591322.552	2351545.089	1428458.814
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
1-methylnicotinamide+	C02918
2,3-bisphospho-D-glycerate	C01159
2-HG	C02630
2-keto-3-deoxy-d-gluconic acid	C01216
2-ketoadipic acid	C00322
2-ketobutyric acid	C00109
3,4-dihydroxymandelic acid	C05580
3,4-dihydroxyphenylpropanoate	C10447
3-hydroxy-anthranilic acid	C00632
3-hydroxykynurenine	C02794
3-methoxytyramine	C05587
3-methylcrotonyl-CoA	C03069
3-phospho-serine	C01005
3-ureidopropionic acid	C02642
5-aminopentanoic acid	C00431
5'-deoxyadenosine	C05198
5-HIAA	C05635
5-hydroxytryptophan	C01017
5-methylcytosine	C02376
5-methyl-THF	C00440
5'-methylthioadenosine	C00170
6-phosphogluconic acid	C00345
acetoin	C00466
acetylcarnitine+	C02571
acetylcholine+	C01996
acetyl-CoA	C00024
aconitic acid	C00417
adenine	C00147
adenosine	C00212
adenylosuccinate	C03794
ADP-D-glucose	C00498
agmatine	C00179
AICA ribonucleotide	C04677
a-KG	C00026
alanine	C00041
allantoin	C01551
anserine	C01262
anthranilic acid	C00108
arginine	C02385 
ascorbic acid	C00072
asparagine	C16438
aspartic acid	C16433
b-alanine	C00099
betaine+	C00719
bilirubin	C00486
biotin	C00120
butyrylcarnitine+	C02862
caffeic acid	C01197
carbamoyl phosphate	C00169
carnitine+	C00487
carnosine	C00386
cCMP(2',3'-)	C02354
CDP	C00112
CDP-choline+	C00307
cGAMP	C20640
cGMP	C00942
choline+	C00114
citraconic acid	C02226
citramalic acid	C00815
citrulline	C00327
CMP	C00055
coenzyme A	C00010
cortisol	C00735
creatine	C00300
creatinine	C00791
CTP	C00063
cystathionine	C00542
cysteine	C00736
cysteine-S-sulfate	C05824
cystine	C01420
cytidine	C00475
cytosine	C00380
dADP	C00206
dAMP	C00360
D-arabinono-1,4-lactone	C00652
dATP	C00131
dCDP	C00705
dCMP	C00239
dCTP	C00458
dehydroascorbic acid	C05422
deoxyadenosine	C00559
deoxycarnitine+	C01181
deoxycytidine	C00881
deoxyguanosine	C00330
deoxyinosine	C05512
deoxyuridine	C00526
D-erythrose-4-phosphate	C00279
dihydroorotate	C00337
dimethylglycine	C01026
DL-DOPA	C00355
DOPAC	C01161
D-sedoheptulose	C02076
D-sedoheptulose-7-phosphate	C05382
dTMP	C00364
dTTP	C00459
dUMP	C00365
dUTP	C00460
epinephrine	C00788
ethanolamine	C00189
FAD	C00016
FMN	C00061
folate	C00504
fumaric acid	C00122
GABA	C00334
GDP	C00035
GDP-L-fucose	C00325
geranyl-PP	C00341
glucono-lactone	C00198
glutamate	C00302
glutamine	C00303
glutathione	C00051
glutathione disulfide	C00127
glyceric acid	C00258
glycine	C00037
glycylglycine	C02037
glyoxylic acid	C00048
GMP	C00144
GTP	C00044
guanidine	C17349
guanidinoacetate	C00581
guanine	C00242
guanosine	C00387
gulonic-lactone	C01040
hexanoylcarnitine+	C02838
histamine	C00388
histidine	C00768
homocysteine	C05330
homocystine	C01817
homogentisic acid	C00544
hydroxypyruvic acid	C00168
hypoxanthine	C00262
IDP	C00104
imidazole-4-acetate	C02835
IMP	C00130
inosine	C00294
isopentenyl pyrophosphate	C00129
isovaleryl-CoA	C02939
itaconic acid	C00490
kynurenic acid	C01717
kynurenine	C01718
lactic acid	C01432
L-arginino-succinate	C03406
L-cysteic acid	C00506
levulinic acid	C00430
lipoamide	C00248
L-NMMA	C03884
L-tyrosine methyl ester	C03404
lysine	C00047
maleic acid	C01384
malic acid	C00711
malonic acid	C00383
malonyl-CoA	C00083
ManNAC	C00645
methionine	C00073
methylglyoxal	C00546
methylmalonic acid	C02170
mevalonic acid	C00418
N-acetylaspartic acid	C01042
N-acetylaspartylglutamic acid	C12270
N-acetyl-L-glutamic acid	C00624
NAD+	C00003
NADH	C00004
NADP+	C00006
NADPH	C00005
N-carbamoyl-L-aspartate	C00438
N-formyl-L-methionine	C03145
nicotinamide	C00153
nicotinamide riboside+	C03150
nicotinic acid	C00253
N-methyl-alanine	C02721
N-methylaspartic acid	C12269
N-methyltryptamine	C06213
NMN	C00455
norepinephrine	C00547
normetanephrine	C05589
ornithine	C01602
orotic acid	C00295
orotidylic acid	C01103
O-succinyl-homoserine	C01118
oxalacetic acid	C00036
palmitic acid	C00249
pantothenic acid	C00864
phenethylamine	C05332
phenylalanine	C02057
phenylethanolamine	C02735
phosphocholine+	C00588
phosphocreatine	C02305
phosphoenolpyruvate	C00074
picolinic acid	C10164
pipecolate	C00408
proline	C16435
propionic acid	C00163
propionylcarnitine+	C03017
PRPP	C00119
pseudouridine	C02067
purine	C15587
putrescine	C00134
pyridoxal	C00250
pyridoxal phosphate	C00018
pyridoxine	C00314
pyroglutamic acid	C01879
pyruvic acid	C00022
quinolinic acid	C03722
S-adenosyl-L-homocysteine	C00021
S-adenosyl-L-methionine+	C00019
S-adenosylmethioninamine+	C01137
SAICAR	C04823
serine	C00716
serotonin	C00780
succinic acid	C00042
sucrose	C00089
taurine	C00245
thiamine diphosphate+	C00068
thiamine phosphate+	C01081
thiamine+	C00378
thymidine	C00214
thymine	C00178
tryptamine	C00398
tryptophan	C00806
tyramine	C00483
tyrosine	C01536
UDP	C00015
UMP	C00105
uracil	C00106
uracil 5-carboxylic acid	C03030
urea	C00086
uric acid	C00366
uridine	C00299
UTP	C00075
vitamin B2	C00255
xanthine	C00385
xanthosine	C01762
xanthurenic acid	C02470
XMP	C00655
y-glutamylcysteine	C00669
1,3-bisphospho-D-glycerate	C00236
1-phenylethylamine	C02455
2- / 3-phosphoglycerate	C00631
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine	C04640
2-/ 3- hydroxybutanoic acid	C05984
2-aminobutyric / 2-/3-aminoisobutyric acid	C02261
2-ketovaleric acid / (iso)	C06255
3- / 4-hydroxyphenylacetic acid	C05593
3- / 7-methylguanine	C02230
3-hydroxypropanoic acid	C01013
3-phosphohydroxypyruvic acid	C03232
4-hydroxybutyric acid	C00989
4-hydroxyphenylpyruvic acid	C01179
4-hydroxyproline / 5-aminolevulinate	C01157
6-aminohexanoate	C02378
6-phosphoglucono-D-lactone	C01236
acetoacetic acid / succinic semialdehyde	C00164
acrylic acid	C00511
ADP / dGDP	C00008
AMP / dGMP	C00020
anandamide	C11695
ATP / dGTP	C00002
betaine aldehyde+	C00576
butyric acid / (iso)	C00246
cAMP(2',3') / cAMP(3',5')	C02353
citrate / citrate(iso)	C00158
D-galactonic acid / D-gluconic acid	C00880
D-galactosamine/glucosamine-1/6-phosphate	C03783
D-glucuronolactone / D-galacturonolactone	C02670
dopamine / octopamine	C03758
D-ribose-1/5-phosphate / D-ribulose 5-phosphate	C00620
F-1,6/2,6-DP	C00354
F1P	C01094
F6P / G1P / G6P	C00085
fructose / mannose	C00095
galactosamine / glucosamine / mannosamine	C02262
galactose / glucose	C00124
GalNAC / GlcNAC	C01074
GAP / DHAP	C00118
glutaconic acid / mesaconic acid	C02214
glyceraldehyde	C02426
glycerol 2/3-phosphate	C02979
homoserine / threonine / allothreonine	C00263
hydroxyphenyllactic acid / HVA	C03672
isonictinic acid	C07446
lactose / maltose	C00243
leucine / leucine(iso) / norleucine	C16439
mandelic acid / vanillin	C01984
melatonin	C01598
N1/N8-acetylspermidine	C00612
N1-acetylspermine	C02567
N-acetyl-b-alanine / N-acetyl-alanine	C01073
N-acetyl-DL-serine / O-acetyl-L-serine	C00979
N-acetylglucosamine 1/6-phosphate	C04501
nebularine	C01736
phenylephrine / synephrine	C07441
pyrroline hydroxycarboxylic acid	C04281
sorbitol / galactitol / L-iditol / manitol	C00794
spermidine	C00315
spermine	C00750
stearic acid	C01530
succinyl- / methylmalonyl- CoA	C00091
UDP-D-galactose / UDP-D-glucose	C00052
UDP-N-acetyl-galactosamine/UDP-N-acetyl-glucosamine	C00203
valine / norvaline	C16436
xylitol / arabitol / ribito	C00379
METABOLITES_END
#END