RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135977
RefMet name	Ketoleucine
Systematic name	4-methyl-2-oxopentanoic acid
Synonyms	PubChem Synonyms
Exact mass	130.062995 (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	C6H10O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37370 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKey	BKAJNAXTPSGJCU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC(=O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Keto acids
Sub Class	Short-chain keto acids
Distribution of Ketoleucine 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 Ketoleucine
External Links
Pubchem CID	70
ChEBI ID	48430
KEGG ID	C00233
HMDB ID	HMDB0000695
Chemspider ID	69
MetaCyc ID	2K-4CH3-PENTANOATE
Spectral data for Ketoleucine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD 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 Ketoleucine

Rxn ID	KEGG Reaction	Enzyme
R01088	L-Leucine + H2O + NAD+ <=> 4-Methyl-2-oxopentanoate + Ammonia + NADH + H+	L-leucine:NAD+ oxidoreductase (deaminating)
R01090	L-Leucine + 2-Oxoglutarate <=> 4-Methyl-2-oxopentanoate + L-Glutamate	L-Leucine:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing Ketoleucine

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