Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71796
Common Name:	8(9)-EpETrE
Systematic Name:	(E)-7-[3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
RefMet Name:	8(9)-EpETrE
Synonyms:	[PubChem Synonyms]
Exact Mass:	320.2350 (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:	C20H32O3
InChIKey:	DBWQSCSXHFNTMO-QPZDSRGTSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Eicosanoids
LIPID MAPS subclass:	EpETrE
SMILES:	CCCCC/C=C/C/C=C/CC1C(C/C=C/CCCC(=O)O)O1
Studies:	Available studies (via RefMet name)

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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