RefMet Compound Details

RefMet ID	RM0135977
MW structure	37370 (View MW Metabolite Database details)
RefMet name	Ketoleucine
Systematic name	4-methyl-2-oxopentanoic acid
SMILES	CC(C)CC(=O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Keto acids
Sub Class	Short-chain keto acids
Pubchem CID	70
ChEBI ID	48430
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