RefMet Compound Details

MW structure	323 (View MW Metabolite Database details)
RefMet name	Ketoisovaleric acid
Systematic name	3-methyl-2-oxo-butanoic acid
SMILES	CC(C)C(=O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	FA 5:1;O	View other entries in RefMet with this sum composition
Exact mass	116.047345 (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	C5H8O3	View other entries in RefMet with this formula
InChI	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey	QHKABHOOEWYVLI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Branched FA
Pubchem CID	49
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Ketoisovaleric acid

Rxn ID	KEGG Reaction	Enzyme
R01434	L-Valine + H2O + NAD+ <=> 3-Methyl-2-oxobutanoic acid + Ammonia + NADH + H+	L-valine:NAD+ oxidoreductase(deaminating)
R01214	L-Valine + 2-Oxoglutarate <=> 3-Methyl-2-oxobutanoic acid + L-Glutamate	L-Valine:2-oxoglutarate aminotransferase
R01215	L-Valine + Pyruvate <=> 3-Methyl-2-oxobutanoic acid + L-Alanine	L-Valine:pyruvate aminotransferase
R01701	3-Methyl-2-oxobutanoic acid + Enzyme N6-(lipoyl)lysine <=> [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine + CO2	3-methyl-2-oxobutanoate:[dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] lipoyllysine 2-oxidoreductase (decarboxylating, acceptor-2-methylpropanoylating)

Table of KEGG human pathways containing Ketoisovaleric acid

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	3
hsa00280	Valine, leucine and isoleucine degradation	2
hsa00290	Valine, leucine and isoleucine biosynthesis	1
hsa00770	Pantothenate and CoA biosynthesis	1
hsa01210	2-Oxocarboxylic acid metabolism	1
hsa01230	Biosynthesis of amino acids	1