Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71638
Common Name:	3-Oxovalproicacid
Systematic Name:	3-keto-2-propyl-valeric acid
RefMet Name:	3-Oxovalproicacid
Synonyms:	[PubChem Synonyms]
Exact Mass:	158.0940 (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:	C8H14O3
InChIKey:	PPYHXKUZTSZTQU-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Keto acids and derivatives
ClassyFire subclass:	Short-chain keto acids and derivatives
ClassyFire direct parent:	Short-chain keto acids and derivatives
SMILES:	CCCC(C(=O)CC)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:	173719
CHEBI ID:	80638
HMDB ID:	HMDB0060685
KEGG ID:	C16652
Plant Metabolite Hub(Pmhub):	MS000025305

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