Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37370
Common Name:	Ketoleucine
Systematic Name:	4-methyl-2-oxopentanoic acid
RefMet Name:	Ketoleucine
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.0630 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H10O3
InChIKey:	BKAJNAXTPSGJCU-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Short-chain keto acids and derivatives [C0001416]
ClassyFire direct parent:	Short-chain keto acids and derivatives [C0001416]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CC(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	70
CHEBI ID:	48430
HMDB ID:	HMDB0000695
KEGG ID:	C00233
Chemspider ID:	69
METLIN ID:	5663
BMRB ID:	bmse000383
MetaCyc ID:	2K-4CH3-PENTANOATE
NP-MRD ID(NMR):	NP0001215
Plant Metabolite Hub(Pmhub):	MS000008491

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y