Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199688
Common Name:	4-Oxalocrotonic acid
Systematic Name:	(E)-5-oxohex-2-enedioic acid
RefMet Name:	4-Oxalocrotonic acid
Synonyms:	4-oxalocrotonate [PubChem Synonyms]
Exact Mass:	158.0215 (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:	C6H6O5
InChIKey:	OOEDHTCVMHDXRH-HNQUOIGGSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Keto acids and derivatives
ClassyFire subclass:	Medium-chain keto acids and derivatives
ClassyFire direct parent:	Medium-chain keto acids and derivatives
SMILES:	C(=C\C(=O)O)/CC(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5773667
Chemspider ID:	4697481

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