Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70091
Common Name:	2,6-dioxo-6-phenylhexa-3-enoate
Systematic Name:	(3Z,5Z)-6-hydroxy-2-oxo-6-phenyl-hexa-3,5-dienoic acid
RefMet Name:	2,6-Dioxo-6-phenylhexa-3-enoate
Synonyms:	AC1NQX0E; C01273; (3Z,5Z)-6-hydroxy-2-oxo-6-phenylhexa-3,5-dienoic acid [PubChem Synonyms]
Exact Mass:	218.0579 (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:	C12H10O4
InChIKey:	YOVXRIACERVBAG-LJBIEAABSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Medium-chain keto acids and derivatives [C0001415]
ClassyFire direct parent:	Medium-chain keto acids and derivatives [C0001415]
SMILES:	c1ccc(cc1)/C(=C/C=CC(=O)C(=O)O)/O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280419
CHEBI ID:	58284
KEGG ID:	C01273
Plant Metabolite Hub(Pmhub):	MS000017186

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