#METABOLOMICS WORKBENCH M_Sasaki_20230421_000842 DATATRACK_ID:3879 STUDY_ID:ST002584 ANALYSIS_ID:AN004255 PROJECT_ID:PR001664
VERSION             	1
CREATED_ON             	April 26, 2023, 11:57 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics analysis of ALDH1L1-expressing HuH-7 cell line.
PR:PROJECT_SUMMARY               	Quantitative metabolomics study of the effect of the folate metabolizing enzyme
PR:PROJECT_SUMMARY               	ALDH1L1 on the HuH-7 cell line.
PR:INSTITUTE                     	Tohoku Medical and Pharmaceutical University
PR:LAST_NAME                     	Sasaki
PR:FIRST_NAME                    	Masato
PR:ADDRESS                       	4-4-1 Komatsushima, Aoba-ku, Sendai, Miyagi, 981-8558, Japan
PR:EMAIL                         	msasaki@tohoku-mpu.ac.jp
PR:PHONE                         	+81-22-727-0132
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of ALDH1L1-expressing HuH7 cell lines.
ST:STUDY_SUMMARY                 	One-carbon metabolism is utilized for the de novo synthesis of purines. Given
ST:STUDY_SUMMARY                 	that tumor cells require large amounts of nucleotides, they are highly dependent
ST:STUDY_SUMMARY                 	on one-carbon metabolism. Among the one-carbon-metabolizing enzymes, the
ST:STUDY_SUMMARY                 	aldehyde dehydrogenase 1 family member L1 (ALDH1L1), which catalyzes
ST:STUDY_SUMMARY                 	10-formyltetrahydrofolate to trahydrofolate, is considered a tumor suppressor
ST:STUDY_SUMMARY                 	gene, as its expression is reported to be attenuated or diminished in
ST:STUDY_SUMMARY                 	hepatocellular carcinoma. To clarify the effect of ALDH1L1 expression, we
ST:STUDY_SUMMARY                 	generated control and ALDH1L1-expressing HuH-7 (H7-1L1) cells, and measured the
ST:STUDY_SUMMARY                 	amounts of intracellular metabolites in both control and ALDH1L1-expressing by
ST:STUDY_SUMMARY                 	CE-TOFMS analysis.
ST:INSTITUTE                     	Tohoku Medical and Pharmaceutical University
ST:LAST_NAME                     	Sasaki
ST:FIRST_NAME                    	Masato
ST:ADDRESS                       	4-4-1 Komatsushima, Aoba-ku, Sendai, Miyagi, 981-8558, Japan
ST:EMAIL                         	msasaki@tohoku-mpu.ac.jp
ST:PHONE                         	+81-22-727-0132
#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           	L1-1	L1-1	Transgene:ALDH1L1	RAW_FILE_NAME=L1-1
SUBJECT_SAMPLE_FACTORS           	L1-2	L1-2	Transgene:ALDH1L1	RAW_FILE_NAME=L1-2
SUBJECT_SAMPLE_FACTORS           	L1-3	L1-3	Transgene:ALDH1L1	RAW_FILE_NAME=L1-3
SUBJECT_SAMPLE_FACTORS           	C-1	C-1	Transgene:empty	RAW_FILE_NAME=C-1
SUBJECT_SAMPLE_FACTORS           	C-2	C-2	Transgene:empty	RAW_FILE_NAME=C-2
SUBJECT_SAMPLE_FACTORS           	C-3	C-3	Transgene:empty	RAW_FILE_NAME=C-3
#COLLECTION
CO:COLLECTION_SUMMARY            	ALDH1L1-expressing cells or control (empty vector) cells were cultured in DMEM
CO:COLLECTION_SUMMARY            	medium containing 5% fetal bovine serum and metabolites were collected during
CO:COLLECTION_SUMMARY            	growing phase.
CO:SAMPLE_TYPE                   	HuH-7 cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment in this study.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were washed with 5%(w/w) mannitol solution, and then extracted with
SP:SAMPLEPREP_SUMMARY            	methanol. Extracts were filtered through a 5-kDa cut-off filter
SP:SAMPLEPREP_SUMMARY            	(Ultrafree-MC-PLHCC, Human Metabolome Technologies) at 9,100 × g for 2 h at
SP:SAMPLEPREP_SUMMARY            	4 °C, dried in a centrifugal evaporator at 1,500 rpm at 1,000 Pa, and
SP:SAMPLEPREP_SUMMARY            	resuspended in 50 μl of ultrapure water before metabolome analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	CE-TOFMS (ESI positive)
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent CE
CH:COLUMN_NAME                   	Agilent Fused silica capillary (80cm x 50um)
CH:SOLVENT_A                     	1 M formic acid
CH:SOLVENT_B                     	-
CH:FLOW_GRADIENT                 	-
CH:FLOW_RATE                     	+30 kV
CH:COLUMN_TEMPERATURE            	20
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent CE-TOFMS
MS:INSTRUMENT_TYPE               	Other
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The spectrometer was scanned from m/z 50 to 1,000. Peaks were extracted using
MS:MS_COMMENTS                   	automatic integration software MasterHands (ver.2.16.0.15 Keio University).
MS:MS_COMMENTS                   	Signal peaks corresponding to isotopomers, adduct ions, and other product ions
MS:MS_COMMENTS                   	of known metabolites were excluded, and remaining peaks were annotated with
MS:MS_COMMENTS                   	putative metabolites from the HMT metabolite database based on their migration
MS:MS_COMMENTS                   	time and m/z values. Peak areas were normalized to internal standards and sample
MS:MS_COMMENTS                   	amounts.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative area
MS_METABOLITE_DATA_START
Samples	L1-1	L1-2	L1-3	C-1	C-2	C-3
Factors	Transgene:ALDH1L1	Transgene:ALDH1L1	Transgene:ALDH1L1	Transgene:empty	Transgene:empty	Transgene:empty
Pyruvic acid	9.1E-02	1.2E-01	1.2E-01	9.2E-02	1.1E-01	1.4E-01
Isobutyric acid / Butyric acid	2.7E-03	1.8E-03	2.0E-03	2.1E-03	1.8E-03	2.0E-03
Lactic acid	1.9E+00	2.0E+00	2.1E+00	1.8E+00	2.0E+00	2.3E+00
Isovaleric acid / Valeric acid	4.2E-03	3.0E-03	3.2E-03	3.1E-03	2.9E-03	2.9E-03
3-Hydroxybutyric acid	7.6E-03	7.8E-03	9.0E-03	7.4E-03	9.1E-03	9.3E-03
Glyceric acid	3.1E-03	2.9E-03	2.8E-03	2.9E-03	2.6E-03	2.6E-03
Fumaric acid	1.3E-01	1.4E-01	1.4E-01	1.3E-01	1.4E-01	1.4E-01
2-Oxoisovaleric acid	5.0E-02	4.8E-02	5.2E-02	4.4E-02	5.1E-02	5.4E-02
Hexanoic acid	1.3E-03	1.2E-03	1.3E-03	1.1E-03	1.3E-03	1.5E-03
N-Acetylglycine	7.0E-04	6.4E-04	6.2E-04	5.2E-04	5.7E-04	N.D.
Succinic acid	5.8E-02	5.7E-02	6.4E-02	5.6E-02	6.2E-02	5.6E-02
2-Hydroxyvaleric acid	4.2E-03	5.3E-03	6.2E-03	4.1E-03	4.8E-03	5.8E-03
Isethionic acid	N.D.	3.1E-04	N.D.	3.9E-04	N.D.	N.D.
5-Oxoproline	2.1E-01	1.8E-01	1.8E-01	2.0E-01	1.9E-01	1.9E-01
Citraconic acid	1.4E-03	1.2E-03	1.5E-03	1.3E-03	1.5E-03	1.5E-03
4-Methyl-2-oxovaleric acid / 3-Methyl-2-oxovaleric acid	2.8E-01	2.8E-01	2.9E-01	2.7E-01	2.8E-01	3.0E-01
Heptanoic acid	N.D.	2.1E-03	2.4E-03	1.7E-03	2.0E-03	2.6E-03
N-Acetyl-β-alanine	9.7E-03	1.0E-02	8.9E-03	7.5E-03	9.2E-03	1.0E-02
Glutaric acid	4.6E-03	5.2E-03	5.1E-03	4.7E-03	5.2E-03	5.0E-03
Malic acid	1.3E+00	1.3E+00	1.3E+00	1.3E+00	1.4E+00	1.4E+00
Threonic acid	5.0E-02	5.3E-02	5.4E-02	4.7E-02	5.2E-02	5.2E-02
Ethanolamine phosphate	6.1E-03	4.7E-03	3.6E-03	5.8E-03	4.5E-03	3.7E-03
Octanoic acid	1.5E-03	N.D.	2.1E-03	1.8E-03	1.9E-03	2.4E-03
4-Acetamidobutanoic acid	7.7E-04	9.0E-04	7.8E-04	N.D.	7.5E-04	N.D.
2-Oxoglutaric acid	1.6E-01	2.0E-01	2.1E-01	1.6E-01	2.1E-01	2.2E-01
2-Hydroxyglutaric acid	3.4E-02	3.8E-02	3.8E-02	3.2E-02	3.9E-02	4.0E-02
Tartaric acid	N.D.	N.D.	N.D.	7.7E-04	N.D.	N.D.
Cysteinesulfinic acid	1.9E-02	1.8E-02	1.7E-02	1.9E-02	1.9E-02	1.7E-02
Dihydroorotic acid	1.1E-03	1.5E-03	1.3E-03	9.8E-04	1.4E-03	1.3E-03
Pelargonic acid	6.1E-03	7.1E-03	9.3E-03	5.6E-03	6.9E-03	8.0E-03
3-Hydroxy-3-methylglutaric acid	2.0E-02	2.2E-02	2.2E-02	1.8E-02	1.9E-02	2.0E-02
Terephthalic acid	3.7E-03	3.2E-03	3.6E-03	3.2E-03	3.9E-03	3.7E-03
Phthalic acid	N.D.	N.D.	N.D.	9.0E-04	6.9E-04	N.D.
Phosphoenolpyruvic acid	1.6E-02	1.4E-02	9.6E-03	1.6E-02	1.4E-02	9.2E-03
Uric acid	5.5E-04	8.7E-04	4.8E-04	7.7E-04	5.8E-04	5.7E-04
Cysteic acid	1.4E-03	2.0E-03	2.1E-03	1.9E-03	1.8E-03	1.7E-03
Dihydroxyacetone phosphate	2.5E-02	3.4E-02	3.1E-02	2.3E-02	4.9E-02	4.7E-02
Glyceraldehyde 3-phosphate	3.2E-03	1.8E-03	3.5E-03	3.0E-03	4.3E-03	4.7E-03
Glycerol 2-phosphate	1.4E-03	1.6E-03	1.6E-03	1.4E-03	1.5E-03	1.5E-03
Glycerol 3-phosphate	5.9E-02	8.6E-02	9.3E-02	5.8E-02	7.5E-02	8.6E-02
Decanoic acid	2.9E-03	3.6E-03	3.8E-03	3.1E-03	3.5E-03	3.6E-03
Isovalerylalanine / N-Acetylleucine	3.3E-04	4.6E-04	6.6E-04	4.0E-04	5.0E-04	3.1E-04
cis-Aconitic acid	3.3E-02	3.3E-02	3.5E-02	2.9E-02	2.9E-02	3.3E-02
N-Acetylasparagine	3.8E-03	3.1E-03	3.4E-03	2.9E-03	2.7E-03	2.8E-03
N-Acetylaspartic acid	2.5E-01	2.8E-01	2.8E-01	2.8E-01	3.2E-01	3.1E-01
N-Carbamoylaspartic acid	2.3E-02	2.0E-02	1.8E-02	2.4E-02	2.1E-02	1.9E-02
Hippuric acid	1.7E-03	1.6E-03	1.4E-03	1.7E-03	1.5E-03	1.3E-03
O-Phosphoserine	5.1E-03	2.6E-03	2.0E-03	9.1E-03	5.8E-03	3.3E-03
2-Phosphoglyceric acid	5.6E-03	5.4E-03	4.1E-03	6.7E-03	5.5E-03	4.2E-03
3-Phosphoglyceric acid	3.5E-02	3.0E-02	2.3E-02	3.6E-02	3.3E-02	2.1E-02
Undecanoic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglutamine	2.3E-03	2.4E-03	2.4E-03	1.9E-03	2.4E-03	2.2E-03
Azelaic acid	N.D.	N.D.	N.D.	8.8E-04	N.D.	N.D.
10-Hydroxydecanoic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglutamic acid	6.9E-02	7.5E-02	7.6E-02	7.3E-02	8.4E-02	8.2E-02
Citric acid	5.9E-01	6.1E-01	6.4E-01	5.3E-01	5.6E-01	5.8E-01
Isocitric acid	1.4E-02	1.1E-02	1.2E-02	1.1E-02	N.D.	1.1E-02
Quinic acid	2.2E-03	3.6E-03	2.1E-03	2.8E-03	1.8E-03	1.8E-03
Glucuronic acid/ Galacturonic acid	1.3E-03	1.4E-03	1.3E-03	1.2E-03	1.5E-03	1.8E-03
Gluconic acid	2.0E-02	1.8E-02	1.8E-02	1.7E-02	1.6E-02	1.7E-02
Lauric acid	9.3E-03	7.1E-03	9.0E-03	2.0E-02	8.6E-03	7.7E-03
N2-Acetylaminoadipic acid	3.9E-03	4.3E-03	4.7E-03	5.0E-03	5.1E-03	5.6E-03
Glucaric acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phosphocreatine	8.5E-02	8.7E-02	7.2E-02	6.9E-02	8.0E-02	6.8E-02
O-Succinylhomoserine	3.9E-03	4.4E-03	4.7E-03	3.6E-03	5.0E-03	4.7E-03
Pantothenic acid	5.7E-02	5.7E-02	5.3E-02	5.3E-02	5.5E-02	4.9E-02
Myristoleic acid	7.2E-04	5.7E-04	5.8E-04	8.2E-04	7.6E-04	8.3E-04
Xylulose 5-phosphate	8.3E-04	7.2E-04	6.9E-04	5.2E-04	8.4E-04	7.5E-04
Ribose 5-phosphate	9.5E-03	8.1E-03	1.1E-02	1.2E-02	1.5E-02	1.6E-02
Ribulose 5-phosphate	1.2E-02	1.5E-02	1.5E-02	1.3E-02	2.0E-02	2.0E-02
2-Deoxyglucose 6-phosphate	3.2E-03	3.4E-03	3.3E-03	3.3E-03	3.0E-03	3.2E-03
Ascorbate 2-phosphate	8.5E-04	8.7E-04	8.2E-04	7.5E-04	8.3E-04	9.0E-04
myo-Inositol 1-phosphate / myo-Inositol 3-phosphate	1.4E-02	1.7E-02	1.6E-02	1.4E-02	1.5E-02	1.5E-02
Glucose 6-phosphate	1.3E-01	2.4E-01	2.4E-01	1.2E-01	2.3E-01	2.6E-01
Fructose 6-phosphate	3.2E-02	6.2E-02	6.5E-02	3.1E-02	6.3E-02	6.5E-02
Glucose 1-phosphate	2.9E-02	4.0E-02	3.9E-02	2.9E-02	4.0E-02	4.2E-02
myo-Inositol 2-phosphate	2.9E-03	2.8E-03	1.7E-03	N.D.	N.D.	1.7E-03
Sulfotyrosine	N.D.	5.3E-04	N.D.	4.7E-04	3.3E-04	N.D.
2,3-Diphosphoglyceric acid	6.1E-02	7.2E-02	7.2E-02	6.1E-02	7.5E-02	7.2E-02
6-Phosphogluconic acid	7.9E-03	1.5E-02	1.6E-02	8.7E-03	1.7E-02	1.8E-02
Rhein	5.9E-03	6.4E-03	6.4E-03	6.0E-03	6.3E-03	6.4E-03
Sedoheptulose 7-phosphate	1.4E-02	2.0E-02	2.5E-02	N.D.	1.9E-02	2.4E-02
N-Acetylglucosamine 1-phosphate	2.2E-02	2.8E-02	2.5E-02	2.1E-02	2.8E-02	2.4E-02
N-Acetylglucosamine 6-phosphate	6.2E-03	6.6E-03	6.2E-03	5.2E-03	6.2E-03	5.7E-03
cCMP / 2',3'-cCMP	1.1E-03	1.2E-03	1.0E-03	6.5E-04	8.1E-04	1.1E-03
dUMP	2.1E-03	1.9E-03	1.6E-03	1.9E-03	1.8E-03	1.7E-03
N-Acetylneuraminic acid	2.6E-02	3.5E-02	3.9E-02	2.4E-02	3.5E-02	3.8E-02
Ribulose 1,5-diphosphate	5.0E-04	8.8E-04	5.2E-04	4.5E-04	4.1E-04	N.D.
dTMP	1.0E-03	1.1E-03	1.2E-03	8.3E-04	1.1E-03	8.9E-04
3'-CMP / 2'-CMP	1.2E-03	1.2E-03	1.2E-03	8.4E-04	7.0E-04	1.1E-03
CMP	4.3E-03	4.8E-03	5.4E-03	4.4E-03	4.6E-03	5.1E-03
UMP	2.4E-02	2.4E-02	2.9E-02	2.1E-02	2.3E-02	2.4E-02
N-Glycolylneuraminic acid	1.2E-03	1.5E-03	1.3E-03	1.1E-03	1.2E-03	1.5E-03
cAMP	2.2E-03	1.9E-03	1.7E-03	2.5E-03	2.3E-03	1.7E-03
Phytic acid_divalent	1.1E-02	1.8E-02	1.9E-02	8.5E-03	1.8E-02	1.9E-02
dAMP	3.0E-04	4.2E-04	3.4E-04	4.1E-04	3.4E-04	3.5E-04
5-Aminoimidazole-4-carboxamide ribotide	3.1E-03	5.1E-03	5.4E-03	5.0E-04	6.8E-04	5.7E-04
Fructose 1,6-diphosphate	6.4E-02	8.3E-02	7.3E-02	6.7E-02	9.1E-02	8.4E-02
AMP	3.6E-02	4.2E-02	5.2E-02	3.9E-02	4.3E-02	4.9E-02
IMP	2.3E-03	2.2E-03	1.9E-03	2.1E-03	2.0E-03	1.9E-03
GMP	6.2E-03	7.3E-03	8.6E-03	6.3E-03	7.4E-03	8.5E-03
XMP	3.6E-04	3.4E-04	3.0E-04	4.3E-04	2.7E-04	N.D.
NADPH_divalent	2.2E-02	1.5E-02	1.7E-02	2.6E-02	2.5E-02	2.1E-02
CoA_divalent	2.9E-02	4.2E-02	4.4E-02	3.0E-02	5.0E-02	5.0E-02
dCDP	6.0E-04	7.7E-04	8.0E-04	5.3E-04	6.8E-04	7.5E-04
PRPP	1.7E-01	2.1E-01	2.3E-01	1.6E-01	2.2E-01	2.5E-01
FAD_divalent	6.4E-03	7.3E-03	6.7E-03	6.6E-03	7.3E-03	7.4E-03
dTDP	1.4E-03	1.6E-03	2.3E-03	1.8E-03	1.8E-03	1.8E-03
CDP	9.6E-03	1.1E-02	1.3E-02	1.2E-02	1.1E-02	1.3E-02
UDP	5.2E-02	6.0E-02	7.1E-02	6.0E-02	5.8E-02	6.6E-02
dADP	1.0E-03	7.5E-04	7.7E-04	1.1E-03	8.9E-04	9.0E-04
P1, P4-Di(adenosine-5') tetraphosphate_divalent	7.8E-04	7.4E-04	8.2E-04	7.1E-04	6.4E-04	N.D.
Thiamine diphosphate	1.6E-03	1.3E-03	1.3E-03	1.2E-03	1.3E-03	1.4E-03
3-Methylcrotonyl CoA_divalent	N.D.	6.2E-04	2.5E-04	3.1E-04	N.D.	5.0E-04
Malonyl CoA_divalent	6.7E-04	6.6E-04	2.8E-04	5.2E-04	N.D.	5.4E-04
Adenosine 5'-phosphosulfate	4.8E-03	5.6E-03	6.2E-03	4.5E-03	6.9E-03	6.7E-03
ADP	1.8E-01	1.9E-01	2.0E-01	2.1E-01	1.8E-01	1.9E-01
3',5'-ADP	N.D.	5.5E-04	8.0E-04	6.9E-04	8.0E-04	5.7E-04
Succinyl CoA_divalent / Methylmalonyl CoA_divalent	N.D.	6.8E-04	5.6E-04	6.0E-04	7.5E-04	1.0E-03
GDP	1.9E-02	2.0E-02	2.1E-02	2.3E-02	1.8E-02	2.2E-02
HMG CoA_divalent	1.2E-02	1.2E-02	1.1E-02	1.1E-02	1.2E-02	1.2E-02
FMN	6.6E-04	7.5E-04	6.1E-04	N.D.	7.6E-04	7.6E-04
Adenylosuccinic acid	7.5E-04	9.5E-04	1.0E-03	4.4E-04	5.4E-04	4.6E-04
dCTP	1.1E-02	1.1E-02	1.1E-02	1.1E-02	1.2E-02	1.2E-02
dTTP	2.6E-02	2.7E-02	2.7E-02	2.6E-02	3.0E-02	2.8E-02
CTP	1.8E-01	2.0E-01	1.8E-01	1.8E-01	1.9E-01	2.0E-01
UTP	8.3E-01	8.8E-01	8.5E-01	7.8E-01	8.4E-01	8.7E-01
CDP-choline	8.3E-04	9.9E-04	1.2E-03	7.6E-04	9.9E-04	8.0E-04
dATP	1.1E-02	1.2E-02	1.1E-02	1.1E-02	1.2E-02	1.2E-02
ATP	2.5E+00	2.8E+00	2.6E+00	2.4E+00	2.7E+00	2.8E+00
GTP	4.3E-01	4.7E-01	4.4E-01	4.3E-01	4.7E-01	4.8E-01
ADP-ribose	6.1E-03	6.5E-03	8.2E-03	6.8E-03	9.2E-03	1.0E-02
dTDP-glucose	2.3E-03	2.6E-03	2.6E-03	2.3E-03	2.5E-03	2.5E-03
UDP-glucose / UDP-galactose	4.4E-01	4.7E-01	4.5E-01	4.4E-01	4.9E-01	4.8E-01
UDP-glucuronic acid	1.6E-01	2.1E-01	1.9E-01	1.6E-01	2.0E-01	2.0E-01
ADP-glucose / GDP-fucose	1.8E-02	2.5E-02	2.3E-02	1.9E-02	2.4E-02	2.5E-02
GDP-glucose/GDP-mannose/GDP-galactose	1.2E-02	1.7E-02	1.7E-02	1.2E-02	1.7E-02	1.9E-02
UDP-N-acetylgalactosamine / UDP-N-acetylglucosamine	5.2E-01	5.9E-01	5.9E-01	5.0E-01	5.8E-01	5.8E-01
CMP-N-acetylneuraminate	3.6E-02	3.8E-02	3.9E-02	3.4E-02	3.8E-02	3.8E-02
NAD+	3.0E-01	3.4E-01	3.5E-01	3.0E-01	3.4E-01	3.4E-01
Deamido-NAD+	1.8E-03	2.0E-03	1.7E-03	1.2E-03	1.4E-03	1.2E-03
NADH	2.6E-02	2.4E-02	2.2E-02	2.3E-02	2.3E-02	2.4E-02
3'-Dephospho CoA	4.7E-04	9.5E-04	1.0E-03	N.D.	8.1E-04	1.3E-03
NADP+	2.0E-02	3.2E-02	2.7E-02	1.6E-02	2.2E-02	2.8E-02
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Pyruvic acid
Isobutyric acid / Butyric acid
Lactic acid
Isovaleric acid / Valeric acid
3-Hydroxybutyric acid
Glyceric acid
Fumaric acid
2-Oxoisovaleric acid
Hexanoic acid
N-Acetylglycine
Succinic acid
2-Hydroxyvaleric acid
Isethionic acid
5-Oxoproline
Citraconic acid
4-Methyl-2-oxovaleric acid / 3-Methyl-2-oxovaleric acid
Heptanoic acid
N-Acetyl-β-alanine
Glutaric acid
Malic acid
Threonic acid
Ethanolamine phosphate
Octanoic acid
4-Acetamidobutanoic acid
2-Oxoglutaric acid
2-Hydroxyglutaric acid
Tartaric acid
Cysteinesulfinic acid
Dihydroorotic acid
Pelargonic acid
3-Hydroxy-3-methylglutaric acid
Terephthalic acid
Phthalic acid
Phosphoenolpyruvic acid
Uric acid
Cysteic acid
Dihydroxyacetone phosphate
Glyceraldehyde 3-phosphate
Glycerol 2-phosphate
Glycerol 3-phosphate
Decanoic acid
Isovalerylalanine / N-Acetylleucine
cis-Aconitic acid
N-Acetylasparagine
N-Acetylaspartic acid
N-Carbamoylaspartic acid
Hippuric acid
O-Phosphoserine
2-Phosphoglyceric acid
3-Phosphoglyceric acid
Undecanoic acid
N-Acetylglutamine
Azelaic acid
10-Hydroxydecanoic acid
N-Acetylglutamic acid
Citric acid
Isocitric acid
Quinic acid
Glucuronic acid/ Galacturonic acid
Gluconic acid
Lauric acid
N2-Acetylaminoadipic acid
Glucaric acid
Phosphocreatine
O-Succinylhomoserine
Pantothenic acid
Myristoleic acid
Xylulose 5-phosphate
Ribose 5-phosphate
Ribulose 5-phosphate
2-Deoxyglucose 6-phosphate
Ascorbate 2-phosphate
myo-Inositol 1-phosphate / myo-Inositol 3-phosphate
Glucose 6-phosphate
Fructose 6-phosphate
Glucose 1-phosphate
myo-Inositol 2-phosphate
Sulfotyrosine
2,3-Diphosphoglyceric acid
6-Phosphogluconic acid
Rhein
Sedoheptulose 7-phosphate
N-Acetylglucosamine 1-phosphate
N-Acetylglucosamine 6-phosphate
cCMP / 2',3'-cCMP
dUMP
N-Acetylneuraminic acid
Ribulose 1,5-diphosphate
dTMP
3'-CMP / 2'-CMP
CMP
UMP
N-Glycolylneuraminic acid
cAMP
Phytic acid_divalent
dAMP
5-Aminoimidazole-4-carboxamide ribotide
Fructose 1,6-diphosphate
AMP
IMP
GMP
XMP
NADPH_divalent
CoA_divalent
dCDP
PRPP
FAD_divalent
dTDP
CDP
UDP
dADP
P1, P4-Di(adenosine-5') tetraphosphate_divalent
Thiamine diphosphate
3-Methylcrotonyl CoA_divalent
Malonyl CoA_divalent
Adenosine 5'-phosphosulfate
ADP
3',5'-ADP
Succinyl CoA_divalent / Methylmalonyl CoA_divalent
GDP
HMG CoA_divalent
FMN
Adenylosuccinic acid
dCTP
dTTP
CTP
UTP
CDP-choline
dATP
ATP
GTP
ADP-ribose
dTDP-glucose
UDP-glucose / UDP-galactose
UDP-glucuronic acid
ADP-glucose / GDP-fucose
GDP-glucose/GDP-mannose/GDP-galactose
UDP-N-acetylgalactosamine / UDP-N-acetylglucosamine
CMP-N-acetylneuraminate
NAD+
Deamido-NAD+
NADH
3'-Dephospho CoA
NADP+
METABOLITES_END
#END