Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2761
Common Name:	(+/-)11,12-Ep-15S-HETrE
Systematic Name:	11,12-epoxy-15S-hydroxy-5Z,8Z,13E-eicosatrienoic acid
RefMet Name:	11,12-Ep-15S-HETrE
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.2301 (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:	C20H32O4
InChIKey:	GELFSVXLSDZDHE-YZSNCDGGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Epoxyeicosatrienoic acids [FA0308]
SMILES:	CCCCC[C@@H](/C=C/C1C(C/C=C\C/C=C\CCCC(=O)O)O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954042
LIPID MAPS ID:	LMFA03080007
CHEBI ID:	34160
HMDB ID:	HMDB0005050
KEGG ID:	C14781
Chemspider ID:	10128337
Plant Metabolite Hub(Pmhub):	MS000023978

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