#METABOLOMICS WORKBENCH YohkoYoshida_20211013_205201 DATATRACK_ID:2889 STUDY_ID:ST001961 ANALYSIS_ID:AN003196 PROJECT_ID:PR001248
VERSION             	1
CREATED_ON             	October 26, 2021, 5:21 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of brown adipose tissue in murine heart failure model
PR:PROJECT_TYPE                  	untargeted CE-TOF/MS metabolomic profiling
PR:PROJECT_SUMMARY               	Brown adipose tissue (BAT) was initially characterised as a thermogenic organ,
PR:PROJECT_SUMMARY               	and recent studies have suggested it plays a crucial role in maintaining
PR:PROJECT_SUMMARY               	systemic metabolic health. In this project, we demonstrated that alteration of
PR:PROJECT_SUMMARY               	BAT function contributes to development of heart failure through disorientation
PR:PROJECT_SUMMARY               	in choline metabolism. To analyze the changes of metabolites, we conducted the
PR:PROJECT_SUMMARY               	CE-TOF/MS analysis using BAT from TAC (thoracic aortic constriction) or
PR:PROJECT_SUMMARY               	sham-operated mice. In BAT from TAC-operated mice, we found increase of choline
PR:PROJECT_SUMMARY               	and glycerophosphorylcholine and a decrease of phosphorylcholine, suggesting
PR:PROJECT_SUMMARY               	that BAT dysfunction induces the disorientation of choline metabolism.
PR:INSTITUTE                     	Juntendo University
PR:DEPARTMENT                    	Department of Cardiovascular Biology and Medicine
PR:LAST_NAME                     	Yoshida
PR:FIRST_NAME                    	Yohko
PR:ADDRESS                       	2-1-1, Hongo, Bunkyo-ku, Tokyo, Tokyo, 1138421, Japan
PR:EMAIL                         	yohko105@yahoo.co.jp
PR:PHONE                         	+81-3-3813-3111
#STUDY
ST:STUDY_TITLE                   	Metabolomics of brown adipose tissue in murine heart failure model
ST:STUDY_TYPE                    	untargeted CE-TOF/MS metabolomic profiling
ST:STUDY_SUMMARY                 	Brown adipose tissue (BAT) was initially characterised as a thermogenic organ,
ST:STUDY_SUMMARY                 	and recent studies have suggested it plays a crucial role in maintaining
ST:STUDY_SUMMARY                 	systemic metabolic health. In this project, we demonstrated that alteration of
ST:STUDY_SUMMARY                 	BAT function contributes to development of heart failure through disorientation
ST:STUDY_SUMMARY                 	in choline metabolism. To analyze the changes of metabolites, we conducted the
ST:STUDY_SUMMARY                 	CE-TOF/MS analysis using BAT from TAC (thoracic aortic constriction) or
ST:STUDY_SUMMARY                 	sham-operated mice. In BAT from TAC-operated mice, we found increase of choline
ST:STUDY_SUMMARY                 	and glycerophosphorylcholine and a decrease of phosphorylcholine, suggesting
ST:STUDY_SUMMARY                 	that BAT dysfunction induces the disorientation of choline metabolism.
ST:INSTITUTE                     	Juntendo University
ST:DEPARTMENT                    	Department of Cardiovascular Biology and Medicine
ST:LAST_NAME                     	Yoshida
ST:FIRST_NAME                    	Yohko
ST:ADDRESS                       	2-1-1, Hongo, Bunkyo-ku, Tokyo, Tokyo, 1138421, Japan
ST:EMAIL                         	yohko105@yahoo.co.jp
ST:PHONE                         	+81-3-3813-3111
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Male
#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           	-	-	Group:-	Organ=-; RAW_FILE_NAME=Anion; RAW_FILE_NAME=Cation
SUBJECT_SAMPLE_FACTORS           	-	1B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=1 B.d; RAW_FILE_NAME=B1.d
SUBJECT_SAMPLE_FACTORS           	-	2B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=2 B.d; RAW_FILE_NAME=B2.d
SUBJECT_SAMPLE_FACTORS           	-	3B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=3 B.d; RAW_FILE_NAME=B3.d
SUBJECT_SAMPLE_FACTORS           	-	4B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=4 B.d; RAW_FILE_NAME=B4.d
SUBJECT_SAMPLE_FACTORS           	-	6B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=6 B.d; RAW_FILE_NAME=B6.d
SUBJECT_SAMPLE_FACTORS           	-	7B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=7 B.d; RAW_FILE_NAME=B7.d
SUBJECT_SAMPLE_FACTORS           	-	9B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=9 B.d; RAW_FILE_NAME=B9.d
SUBJECT_SAMPLE_FACTORS           	-	10B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=10 B.d; RAW_FILE_NAME=B10.d
SUBJECT_SAMPLE_FACTORS           	-	11B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=11 B.d; RAW_FILE_NAME=B11.d
SUBJECT_SAMPLE_FACTORS           	-	12B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=12 B.d; RAW_FILE_NAME=B12.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Brown adipose tissue (BAT) was excised from the mice and immediately frozen in
CO:COLLECTION_SUMMARY            	liquid nitrogen.
CO:SAMPLE_TYPE                   	Adipose tissue
#TREATMENT
TR:TREATMENT_SUMMARY             	All mice were randomly allocated for surgical procedures under blinded
TR:TREATMENT_SUMMARY             	condition. Thoracic aortic constriction (TAC) was performed in 11-week-old male
TR:TREATMENT_SUMMARY             	mice, and sample was collected 2 weeks after surgery. Sham-operated mice
TR:TREATMENT_SUMMARY             	underwent the same procedures, except for aortic constriction.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	To extract metabolites, 40~50mg snap-frozen samples were completely homogenized
SP:SAMPLEPREP_SUMMARY            	by Shake Master NEO (Bio Medical Science) in 500uL of methanol containing
SP:SAMPLEPREP_SUMMARY            	L-methionine sulfone (Wako 502-76641), methionine sulfone (MES, Dojindo
SP:SAMPLEPREP_SUMMARY            	349-01623), and D-camphor-10-sulfonic acid sodium salt (CSA, Wako 037-01032)
SP:SAMPLEPREP_SUMMARY            	(all at 20 μM). After adding CHCl3 (500 μl) and distilled water (200 μl) with
SP:SAMPLEPREP_SUMMARY            	thorough mixing, centrifugation was performed at 4,600g for 15 min at 4°C. Then
SP:SAMPLEPREP_SUMMARY            	the aqueous layer (300 μl) was collected and transferred to a 5-kDa cutoff
SP:SAMPLEPREP_SUMMARY            	filter (UltrafreeMC-PLHCC; Human Metabolome Technologies, UFC3LCCNB-HMT).
SP:SAMPLEPREP_SUMMARY            	Centrifugation was performed at 9,100g for 3 hours at 20°C, after which the
SP:SAMPLEPREP_SUMMARY            	filtrate was centrifugally concentrated and dissolved in 50μl distilled water
SP:SAMPLEPREP_SUMMARY            	containing reference compounds (200 μM each of 3-aminopyrrolidine and
SP:SAMPLEPREP_SUMMARY            	trimesate).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	none
CH:COLUMN_NAME                   	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6224 TOF
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Automatic recalibration of each acquired spectrum was performed using reference
MS:MS_COMMENTS                   	masses of reference standards ([13C isotopic ion of deprotonated acetic acid
MS:MS_COMMENTS                   	dimer (2CH3COOH - H)]-, m/z 120.03841), and ([Hexakis + deprotonated acetic acid
MS:MS_COMMENTS                   	(CH3COOH - H)]-, m/z 680.03554). Exact mass data were acquired at a rate of 1.5
MS:MS_COMMENTS                   	spectra/s over a 50-1000 m/z range. Raw CE-TOFMS data were processed using
MS:MS_COMMENTS                   	Master Hands ver. 2.17.0.8 software for the quantification of metabolites.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/g
MS_METABOLITE_DATA_START
Samples	1B	2B	3B	4B	6B	7B	9B	10B	11B	12B
Factors	Group:Sham-operated	Group:Sham-operated	Group:Sham-operated	Group:Sham-operated	Group:Sham-operated	Group:TAC-operated	Group:TAC-operated	Group:TAC-operated	Group:TAC-operated	Group:TAC-operated
G1P	11	7.9	4.8	9.4	3.9	4.6	3.4	1.5	6.6	3.3
G6P	203	75	44	149	26	47	7.5	5.4	99	6.2
F6P	36	14	10	24	6.0	7.7	1.8	N.D.	20	2.2
F1,6P	54	62	30	48	34	24	38	29	42	30
DHAP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycerophosphate	459	588	302	394	477	299	499	454	472	449
G3P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,3-DPG	44	79	30	34	70	36	70	39	52	59
3PG	41	23	17	18	23	14	24	17	20	26
2PG	9.0	5.1	2.0	3.9	N.D.	2.7	N.D.	N.D.	3.8	N.D.
PEP	4.3	2.3	2.0	N.D.	2.7	2.2	2.2	N.D.	2.4	N.D.
Pyruvate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Lactate	4145	2803	2465	2807	2472	2462	3010	2314	2479	2593
Glucosamine 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Acetyl CoA	28	22	13	18	18	12	17	11	22	16
Citrate	279	159	171	168	158	156	197	134	150	172
cis-Aconitate	11	7.8	7.7	8.4	7.7	7.2	8.2	6.0	7.4	7.7
Isocitrate	38	33	29	27	29	30	28	19	26	23
2-Oxoglutarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxyglutarate	17	7.5	16	11	18	8.6	11	12	7.4	14
Succinyl CoA	2.2	1.7	N.D.	2.2	3.2	2.2	4.7	N.D.	1.5	N.D.
Succinate	981	879	945	774	1007	739	669	450	646	773
Fumarate	182	104	117	103	127	126	158	122	64	107
Malate	500	300	381	339	417	377	397	280	201	246
6-Phosphogluconate	4.0	4.3	3.2	3.7	3.9	3.6	3.8	N.D.	4.4	3.4
Ru5P	46	54	41	35	49	37	61	43	43	55
R5P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
S7P	7.5	7.0	6.6	5.6	8.2	6.7	5.7	5.8	7.8	3.8
Glyoxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Propionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycolate	N.D.	N.D.	58	N.D.	N.D.	N.D.	N.D.	42	N.D.	N.D.
Crotonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Butanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxypropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methanesulfonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tiglate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methylbutanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Malonate	5.3	4.6	2.9	2.5	6.3	20	6.7	5.1	7.1	5.2
2-Hydroxyisobutyrate	2.7	4.1	3.7	2.5	4.5	2.9	3.8	2.5	4.5	3.6
2-Hydroxybutyrate	7.1	4.1	N.D.	4.8	7.9	6.1	8.6	5.5	7.2	5.6
3-Hydroxybutyrate	202	153	139	141	235	233	251	213	272	230
(Methylthio)acetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycerate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyrrole-2-carboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methyl sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Furoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Acetylacrylate
2-Oxoisopentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Oxopentanoate	7.8	9.3	8.8	7.7	11	9.6	8.9	9.1	8.2	9.1
Hexanoate	N.D.	N.D.	N.D.	N.D.	4.4	3.2	N.D.	N.D.	N.D.	N.D.
2-Hydroxypentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Aminoethylphosphonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Aminoethylphosphonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isethionate	3.4	2.0	2.0	3.5	3.2	N.D.	2.5	N.D.	N.D.	2.5
Barbiturate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Oxoproline	66	16	19	17	23	14	27	14	18	18
Itaconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Citraconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Methyl-2-oxopentanoate	6.6	1.7	3.0	2.6	3.5	2.3	2.1	2.4	2.4	3.8
4-Oxohexanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Acetylbutyrate	2.7	N.D.	2.1	2.5	2.9	N.D.	N.D.	N.D.	3.1	N.D.
Heptanoate	N.D.	N.D.	N.D.	N.D.	3.0	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetyl-beta-alanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glutarate	4.8	4.2	4.0	4.3	4.0	8.1	6.6	5.7	4.5	5.1
3-Ureidopropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxy-4-methylpentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
6-Hydroxyhexanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Threonate	105	151	124	124	177	126	104	89	136	123
o-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
m-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phosphonoacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carbamoylphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ethanolamine phosphate	320	284	265	249	301	240	298	245	235	258
2-Thiopheneacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Octanoate	N.D.	N.D.	N.D.	1.6	3.0	4.9	N.D.	N.D.	N.D.	N.D.
Adipate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
threo-beta-methylaspartate + Glu	705	891	484	553	754	526	589	551	762	784
4-Methylthio-2-oxobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Citramalate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-Cinnamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tartrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzoylformate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Phenylpropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxyphenylacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Hydroxyphenylacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteine sulfinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,5-Dihydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Orotate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,4-Dihydroxypyrimidine-5-carboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dihydroorotate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxooctanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pelargonate	7.9	12	13	8.9	15	17	9.8	9.8	12	7.3
2-Oxoadipate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pimelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxyoctanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Formylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxy-3-methylglutarate	N.D.	N.D.	N.D.	0.74	N.D.	N.D.	1.3	N.D.	N.D.	N.D.
Phenylpyruvate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Coumarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Coumarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Terephthalate	2.1	2.0	1.5	1.1	1.9	2.0	2.0	1.5	2.5	1.4
Phthalate	1.5	0.59	N.D.	0.43	0.57	0.47	0.85	0.53	1.5	0.45
3-Phenyllactate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-(2-Hydroxyphenyl)propionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-(4-Hydroxyphenyl)propionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,3-Pyridinedicarboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Urate	38	25	24	30	30	25	29	27	24	34
4-Hydroxymandelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Amino-3-phosphonopropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Decanoate	N.D.	2.2	3.7	1.7	4.1	3.2	N.D.	2.5	3.1	3.2
2-Quinolinecarboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylleucine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenyl phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-Aconitate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Shikimate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylaspartate	26	21	10	17	16	20	32	12	12	12
Carbamoylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Allantoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Isopropylmalate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Formylmethionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hippurate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homovanillate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Pyridoxate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Serine O-sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
O-Phosphoserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Undecanoate	N.D.	N.D.	N.D.	0.67	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Azelate	4.7	2.5	2.2	2.0	3.1	2.6	3.7	2.3	2.4	1.8
10-Hydroxydecanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglutamate	12	15	14	17	21	1.9	12	8.3	7.1	22
N-Carbamylglutamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylmethionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Quinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenaceturate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glucuronate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-4-Hydroxy-3-methoxycinnamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Hydroxyhippurate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gluconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Syringate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Hydroxy-3-methoxymandelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dodecanoate	11	19	19	13	22	20	15	19	21	17
Cysteine S-sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Sebacate	0.48	N.D.	N.D.	0.38	0.27	0.42	0.59	0.37	N.D.	N.D.
3-Indolebutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthurenate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylphenylalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzylsuccinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Saccharate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Mucate	4.9	5.1	5.4	5.3	7.9	6.8	5.4	3.9	5.6	6.6
3-Indoxyl sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Deoxyribose 1-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pantothenate	40	41	16	14	30	39	40	35	29	20
Sinapate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Porphobilinogen	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dodecanedioate	0.41	N.D.	N.D.	N.D.	0.39	N.D.	0.26	N.D.	N.D.	N.D.
2-Deoxyglucose 6-phosphate	2.2	2.2	N.D.	1.7	N.D.	N.D.	2.1	N.D.	N.D.	N.D.
Biotin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Sorbitol 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Galacturonate 1-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylmuramate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosamine 1-phosphate	4.1	3.1	2.4	2.1	2.7	2.8	5.1	2.9	2.6	3.0
N-Acetylglucosamine 6-phosphate	3.6	3.8	3.1	2.9	3.4	3.5	3.5	4.0	2.1	3.4
2',3'-cCMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dCMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	0.72	0.74	0.76	N.D.
dUMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylneuraminate	4.0	3.5	3.1	3.1	3.5	2.7	4.9	2.6	1.5	2.5
Ribulose 1,5-diphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3',5'-Cyclic dAMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dTMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CMP	20	19	17	17	18	11	17	15	13	17
UMP	189	223	178	171	201	117	193	174	154	195
cAMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phytate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
cIMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dAMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
cGMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3'-AMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
AMP	1488	1555	1420	1350	1509	930	1312	1101	1012	1421
IMP	341	393	288	328	254	430	507	500	716	318
Prostaglandin E2	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Prostaglandin F2alpha	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GMP	237	246	207	181	220	188	269	207	227	244
XMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Orotidine 5'-monophosphate	2.4	1.8	N.D.	1.3	N.D.	1.5	N.D.	N.D.	1.5	1.2
Digalacturonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NADPH	62	46	39	45	45	22	48	36	24	62
CoA	33	33	12	14	15	15	43	23	9.1	25
dCDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dUDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
PRPP	1.5	1.2	N.D.	0.59	N.D.	N.D.	N.D.	N.D.	1.2	N.D.
dTDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CDP	3.0	1.3	1.1	1.4	1.9	0.97	1.4	0.98	1.3	1.4
UDP	14	4.9	3.5	5.7	7.9	3.6	4.3	3.7	4.8	7.6
Cholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dADP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
P1, P4-Di(adenosine-5') tetraphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isobutyryl CoA	4.9	4.6	3.3	3.6	4.9	4.0	3.9	2.7	4.8	3.2
Trehalose 6-phosphate	2.7	5.1	7.8	6.7	N.D.	N.D.	1.9	2.0	N.D.	1.7
Malonyl CoA	N.D.	N.D.	N.D.	1.3	1.8	1.1	N.D.	N.D.	N.D.	N.D.
Adenosine 5'-phosphosulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenosine 3',5'-diphosphate	10	17	11	12	14	5.2	13	12	8.0	8.8
ADP	394	240	198	252	264	177	241	182	220	220
IDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Folate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GDP	62	51	43	39	52	31	54	39	44	48
Adenylosuccinate	59	50	52	50	47	38	51	36	20	38
Glycocholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dCTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dUTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dTTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
UTP	12	1.6	N.D.	3.4	1.3	N.D.	N.D.	N.D.	1.9	1.6
dATP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dITP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ATP	640	69	44	164	96	86	66	48	79	81
dGTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ITP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Taurocholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GTP	76	48	27	28	35	21	40	26	35	30
XTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CDP-choline	48	55	40	37	46	30	42	39	40	40
ADP-ribose	26	34	29	25	41	36	30	28	32	31
TDP-glucose	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
UDP-glucose	66	52	48	33	41	41	55	37	41	39
UDP-glucuronate	11	12	13	14	13	6.2	11	13	10	11
ADP-glucose	12	11	8.6	6.6	8.3	9.6	11	8.3	10	8.3
GDP-mannose	11	11	7.8	6.9	9.4	7.9	13	8.2	9.9	9.3
UDP-N-acetylglucosamine	97	91	77	74	87	68	84	72	70	69
CMP-N-acetylneuraminate	12	12	11	9.8	13	7.6	10	9.8	8.5	10
NAD+	603	549	464	499	605	424	556	463	484	415
Deamido-NAD+	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NADH	83	81	66	83	93	58	68	59	56	71
NADP+	84	91	71	74	82	48	77	54	59	69
FAD	88	91	73	75	82	65	93	71	69	64
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RefMet name	KEGG ID
G1P	Glucose 1-phosphate	C00103
G6P	Glucose 6-phosphate	C00092
F6P	Fructose 6-phosphate	C00085
F1,6P	Fructose 1,6-bisphosphate	C00354
DHAP	Dihydroxyacetone phosphate	C00111
Glycerophosphate	sn-Glycero-3-phosphate	C00093
G3P	Glyceraldehyde 3-phosphate	C00661
2,3-DPG	2,3-Diphosphoglyceric acid	C01159
3PG	3-Phosphoglyceric acid	C00197
2PG	2-Phosphoglyceric acid	C00631
PEP	Phosphoenolpyruvic acid	C00074
Pyruvate	Pyruvic acid	C00022
Lactate	Lactic acid	C00186
Glucosamine 6-phosphate	Glucosamine 6-phosphate	C00352
Acetyl CoA	Acetyl-CoA	C00024
Citrate	Citric acid	C00158
cis-Aconitate	cis-Aconitic acid	C00417
Isocitrate	Isocitric acid	C00311
2-Oxoglutarate	Oxoglutaric acid	C00026
2-Hydroxyglutarate	2-Hydroxyglutaric acid	C02630
Succinyl CoA	Succinyl-CoA	C00091
Succinate	Succinic acid	C00042
Fumarate	Fumaric acid	C00122
Malate	Malic acid	C00711
6-Phosphogluconate	6-Phosphogluconic acid	C00345
Ru5P	Ribulose 5-phosphate	C00199
R5P	Ribose 5-phosphate	C00117
S7P	Sedoheptulose 7-phosphate	C05382
Glyoxylate	Glyoxylic acid	C00048
Propionate	Propionic acid	C00163
Glycolate	Glycolic acid	C00160
Crotonate	Crotonic acid	C01771
Butanoate	Butyric acid	C00246
3-Hydroxypropionate	Hydroxypropionic acid	C01013
Methanesulfonate	Methanesulfonic acid	C11145
Tiglate	Tiglic acid	C08279
2-Oxobutyrate	3-Methyl pyruvic acid	C00109
Pentanoate	Valeric acid	C00803
3-Methylbutanoate	Isovaleric acid	C08262
Malonate	Malonic acid	C00383
2-Hydroxyisobutyrate	2-Hydroxyisobutyric acid	-
2-Hydroxybutyrate	2-Hydroxybutyric acid	C05984
3-Hydroxybutyrate	3-Hydroxybutyric acid	C01089
(Methylthio)acetate	(Methylthio)acetic acid	C03173
Glycerate	Glyceric acid	C00258
Pyrrole-2-carboxylate	Pyrrole-2-carboxylic acid	C05942
Methyl sulfate	Methyl sulfate	C02704
2-Furoate	2-Furoic acid	C01546
3-Acetylacrylate	-	C07091
2-Oxoisopentanoate	Ketoisovaleric acid	C00141
4-Oxopentanoate	Levulinic acid	-
Hexanoate	Caproic acid	C01585
2-Hydroxypentanoate	2-Hydroxyvaleric acid	-
Benzoate	Benzoic acid	C00180
Nicotinate	Nicotinic acid	C00253
1-Aminoethylphosphonate	-	C03782
2-Aminoethylphosphonate	Ciliatine	C03557
Isethionate	2-Hydroxyethanesulfonate	C05123
Barbiturate	Barbituric acid	C00813
5-Oxoproline	Pyroglutamic acid	C01879
Itaconate	Itaconic acid	C00490
Citraconate	Citraconic acid	C02226
4-Methyl-2-oxopentanoate	Ketoleucine	C00233
4-Oxohexanoate	-	-
4-Acetylbutyrate	5-Ketocaproic acid	C02129
Heptanoate	Heptylic acid	C17714
N-Acetyl-beta-alanine	N-Acetyl-beta-alanine	C01073
Glutarate	Glutaric acid	C00489
3-Ureidopropionate	Ureidopropionic acid	C02642
2-Hydroxy-4-methylpentanoate	2-Hydroxyisocaproic acid	C03264
6-Hydroxyhexanoate	2-Hydroxyhexanoic acid	C06103
Threonate	Threonic acid	C01620
o-Hydroxybenzoate	Salicylic acid	C00805
p-Hydroxybenzoate	4-Hydroxybenzoic acid	C00156
m-Hydroxybenzoate	3-Hydroxybenzoic acid	C00587
Phosphonoacetate	Phosphonoacetate	C05682
Carbamoylphosphate	Carbamoylphosphate	C00169
Ethanolamine phosphate	Phosphoethanolamine	C00346
2-Thiopheneacetate	2-Thienylacetic acid	C02595
Octanoate	Caprylic acid	C06423
Adipate	Adipic acid	C06104
threo-beta-methylaspartate + Glu	-	C03618
4-Methylthio-2-oxobutyrate	2-Oxo-4-methylthiobutanoic acid	C01180
Citramalate	Citramalic acid	C02614
trans-Cinnamate	trans-Cinnamic acid	C00423
Tartrate	Tartaric acid	C00898
Benzoylformate	Phenylglyoxylic acid	C02137
3-Phenylpropionate	Hydrocinnamic acid	C05629
2-Hydroxyphenylacetate	2-Hydroxyphenylacetic acid	C05852
p-Hydroxyphenylacetate	p-Hydroxyphenylacetic acid	C00642
Cysteine sulfinate	3-Sulfino-alanine	C00606
2,5-Dihydroxybenzoate	Gentisic acid	C00628
Orotate	Orotic acid	C00295
2,4-Dihydroxypyrimidine-5-carboxylate	Uracil-5-carboxylic acid	C03030
Dihydroorotate	4,5-Dihydroorotic acid	C00337
2-Oxooctanoate	-	-
Pelargonate	Pelargonic acid	C01601
2-Oxoadipate	Oxoadipic acid	C00322
Pimelate	Pimelic acid	C02656
2-Hydroxyoctanoate	2-Hydroxyoctanoic acid	-
N-Formylaspartate	N-Formyl-aspartic acid	C01044
3-Hydroxy-3-methylglutarate	3-Hydroxymethylglutaric acid	C03761
Phenylpyruvate	Phenylpyruvic acid	C00166
p-Coumarate	trans-p-Coumaric acid	C00811
o-Coumarate	trans-o-Coumaric acid	C01772
Terephthalate	Terephthalic acid	C06337
Phthalate	Phthalic acid	C01606
3-Phenyllactate	Phenyllactic acid	C05607
3-(2-Hydroxyphenyl)propionate	3-(2-Hydroxyphenyl)propanoic acid	C01198
3-(4-Hydroxyphenyl)propionate	Desaminotyrosine	C01744
2,3-Pyridinedicarboxylate	Quinolinic acid	C03722
Urate	Uric acid	C00366
4-Hydroxymandelate	4-Hydroxymandelic acid	C11527
Cysteate	Cysteic acid	C00506
2-Amino-3-phosphonopropionate	-	C05672
Decanoate	Capric acid	C01571
2-Quinolinecarboxylate	Quinaldic acid	C06325
N-Acetylleucine	N-Acetylleucine	C02710
Phenyl phosphate	Phenyl phosphate	C02734
trans-Aconitate	trans-Aconitic acid	C02341
Shikimate	Shikimic acid	C00493
N-Acetylaspartate	N-Acetylaspartic acid	C01042
Carbamoylaspartate	Carbamoylaspartate	C00438
Allantoate	Allantoic acid	C00499
2-Isopropylmalate	2-Isopropylmalic acid	C02504
N-Formylmethionine	N-Formylmethionine	C03145
Hippurate	Hippuric acid	C01586
Homovanillate	Homovanillic acid	C05582
4-Pyridoxate	4-Pyridoxic acid	C00847
Serine O-sulfate	Serine-O-sulfate	C02703
O-Phosphoserine	Phosphoserine	C01005
Undecanoate	Undecylic acid	C17715
Azelate	Azelaic acid	C08261
10-Hydroxydecanoate	10-Hydroxydecanoic acid	C02774
N-Acetylglutamate	N-Acetylglutamic acid	C00624
N-Carbamylglutamate	Carglumic acid	C05829
N-Acetylmethionine	N-Acetylmethionine	C02712
Quinate	Quinic acid	C00296
Phenaceturate	Phenylacetylglycine	C05598
Glucuronate	Glucuronic acid	C00191
trans-4-Hydroxy-3-methoxycinnamate	trans-Ferulic acid	C01494
o-Hydroxyhippurate	Salicyluric acid	C07588
Gluconate	Gluconic acid	C00257
Syringate	Syringic acid	C10833
4-Hydroxy-3-methoxymandelate	Vanillylmandelic acid	C05584
Dodecanoate	Lauric acid	C02679
Cysteine S-sulfate	Cysteine-S-sulfate	C05824
Sebacate	Sebacic acid	C08277
3-Indolebutyrate	3-Indolebutyric acid	C11284
Xanthurenate	Xanthurenic acid	C02470
N-Acetylphenylalanine	N-Acetylphenylalanine	C03519
Benzylsuccinate	(R)-2-Benzylsuccinic acid	C09816
Saccharate	Glucaric acid	C00818
Mucate	Galactaric acid	C00879
3-Indoxyl sulfate	Indoxyl sulfate	-
2-Deoxyribose 1-phosphate	-	C00672
Pantothenate	Pantothenic acid	C00864
Sinapate	Sinapic acid	C00482
Porphobilinogen	Porphobilinogen	C00931
Dodecanedioate	Dodecanedioic acid	C02678
2-Deoxyglucose 6-phosphate	-	C06369
Biotin	Biotin	C00120
Sorbitol 6-phosphate	-	C01096
Galacturonate 1-phosphate	-	C04037
N-Acetylmuramate	N-Acetylmuramic acid	C02713
N-Acetylglucosamine 1-phosphate	N-Acetyl-D-glucosamine 1-phosphate	C04501
N-Acetylglucosamine 6-phosphate	N-Acetylglucosamine 6-phosphate	C00357
2',3'-cCMP	2',3' cyclic CMP	C02354
dCMP	dCMP	C00239
dUMP	dUMP	C00365
N-Acetylneuraminate	N-Acetyl-alpha-neuraminic acid	C00270
Ribulose 1,5-diphosphate	Ribulose 1,5-bisphosphate	C01182
3',5'-Cyclic dAMP	-	C00968
dTMP	dTMP	C00364
CMP	CMP	C00055
UMP	UMP	C00105
cAMP	3',5' cyclic AMP	C00575
Phytate	Myo-inositol hexakisphosphate	C01204
cIMP	-	C00943
dAMP	dAMP	C00360
cGMP	3',5' cyclic GMP	C00942
3'-AMP	3'-AMP	C01367
AMP	AMP	C00020
IMP	IMP	C00130
Prostaglandin E2	PGE2	C00584
Prostaglandin F2alpha	PGF2alpha	C00639
GMP	GMP	C00144
XMP	XMP	C00655
Orotidine 5'-monophosphate	Orotidylic acid	C01103
Digalacturonate	Digalacturonic acid	C02273
NADPH	NADPH	C00005
CoA	Coenzyme A	C00010
dCDP	dCDP	C00705
dUDP	dUDP	C01346
PRPP	Phosphoribosyl pyrophosphate	C00119
dTDP	dTDP	C00363
CDP	CDP	C00112
UDP	UDP	C00015
Cholate	Cholic acid	C00695
dADP	dADP	C00206
P1, P4-Di(adenosine-5') tetraphosphate	-	C01260
Isobutyryl CoA	Isobutyryl-CoA	C00630
Trehalose 6-phosphate	Trehalose 6-phosphate	C00689
Malonyl CoA	Malonyl-CoA	C00083
Adenosine 5'-phosphosulfate	Adenosine phosphosulfate	C00224
Adenosine 3',5'-diphosphate	Adenosine 3',5'-diphosphate	C00054
ADP	ADP	C00008
IDP	IDP	C00104
Folate	Folic acid	C00504
GDP	GDP	C00035
Adenylosuccinate	Adenylsuccinic acid	C03794
Glycocholate	Glycocholic acid	C01921
dCTP	dCTP	C00458
dUTP	dUTP	C00460
dTTP	dTTP	C00459
CTP	CTP	C00063
UTP	UTP	C00075
dATP	dATP	C00131
dITP	dITP	C01345
ATP	ATP	C00002
dGTP	dGTP	C00286
ITP	ITP	C00081
Taurocholate	Taurocholic acid	C05122
GTP	GTP	C00044
XTP	Xanthosine 5-triphosphate	C00700
CDP-choline	Cytidine 5'-diphosphocholine	C00307
ADP-ribose	ADP-ribose	C00301
TDP-glucose	dTDP-glucose	C00842
UDP-glucose	UDP-glucose	C00029
UDP-glucuronate	UDP-glucuronic acid	C00167
ADP-glucose	ADP-glucose	C00498
GDP-mannose	GDP-mannose	C00096
UDP-N-acetylglucosamine	UDP-N-acetylglucosamine	C00043
CMP-N-acetylneuraminate	Cytidine monophosphate N-acetylneuraminic acid	C00128
NAD+	NAD+	C00003
Deamido-NAD+	Nicotinic acid adenine dinucleotide	C00857
NADH	NADH	C00004
NADP+	NADP+	C00006
FAD	FAD	C00016
METABOLITES_END
#END