Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64920
Common Name:	(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Systematic Name:	(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Synonyms:	2-hydroxymuconic semialdehyde [PubChem Synonyms]
Exact Mass:	142.0266 (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:	C6H6O4
InChIKey:	KGLCZTRXNNGESL-REDYYMJGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	C(=C\C=O)\C=C(/C(=O)O)\O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5280366
LIPID MAPS ID:	LMFA01030926
CHEBI ID:	67110
KEGG ID:	C00682
Plant Metabolite Hub(Pmhub):	MS000016937

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