RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153036
RefMet name	3-Methyl pyruvic acid
Alternative name	FA 4:1;O
Systematic name	2-oxo-butanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 4:1;O	View other entries in RefMet with this sum composition
Exact mass	102.031695 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H6O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1526 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey	TYEYBOSBBBHJIV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Oxo FA
Distribution of 3-Methyl pyruvic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 3-Methyl pyruvic acid
External Links
Pubchem CID	58
LIPID MAPS	LMFA01060002
ChEBI ID	30831
KEGG ID	C00109
HMDB ID	HMDB0000005
Chemspider ID	57
MetaCyc ID	2-OXOBUTANOATE
Spectral data for 3-Methyl pyruvic acid standards
BMRB ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Methyl pyruvic acid

Rxn ID	KEGG Reaction	Enzyme
R00996	L-Threonine <=> 2-Oxobutanoate + Ammonia	L-threonine ammonia-lyase (2-oxobutanoate-forming)
R01000	2-Hydroxybutanoic acid + NAD+ <=> 2-Oxobutanoate + NADH + H+	2-hydroxybutyrate:NAD+ oxidoreductase
R10991	(S)-2-Aminobutanoate + 2-Oxoglutarate <=> 2-Oxobutanoate + L-Glutamate	2-aminobutanoate:2-oxoglutarate aminotransferase
R10992	L-Alanine + 2-Oxobutanoate <=> Pyruvate + (S)-2-Aminobutanoate	L-alanine:2-oxobutanoate aminotransferase
R10996	2-Oxobutanoate + Thiamin diphosphate <=> 2-(alpha-Hydroxypropyl)thiamine diphosphate + CO2	2-Oxobutanoate + Thiamin diphosphate <=> 2-(alpha-Hydroxypropyl)thiamine diphosphate + CO2

Table of KEGG human pathways containing 3-Methyl pyruvic acid

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	3
hsa00260	Glycine, serine and threonine metabolism	2
hsa00640	Propanoate metabolism	2
hsa01230	Biosynthesis of amino acids	2
hsa00290	Valine, leucine and isoleucine biosynthesis	1