Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1672
Common Name:	2-methyl-3-oxo-propanoic acid
Systematic Name:	2-methyl-3-oxo-propanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	102.0317 (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:	C4H6O3
InChIKey:	VOKUMXABRRXHAR-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Oxo fatty acids [FA0106]
SMILES:	CC(C=O)C(=O)O
Studies:	-

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External database links:

PubChem CID:	296
LIPID MAPS ID:	LMFA01060193
CHEBI ID:	16256
HMDB ID:	HMDB0001172
KEGG ID:	C00349
Chemspider ID:	290
METLIN ID:	6053
Plant Metabolite Hub(Pmhub):	MS000016856

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