Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50768
Common Name:	2-dehydropantoic acid
Systematic Name:	4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
RefMet Name:	2-Dehydropantoic acid
Synonyms:	ketopantoic acid [PubChem Synonyms]
Exact Mass:	146.0579 (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:	C6H10O4
InChIKey:	PKVVTUWHANFMQC-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]
SMILES:	CC(C)(CO)C(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	38
CHEBI ID:	17094
HMDB ID:	HMDB0304068
Plant Metabolite Hub(Pmhub):	MS000017038

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