Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2766
Common Name:	11S,12R-EpETrE
Systematic Name:	11S,12R-epoxy-5Z,8Z,14Z-eicosatrienoic acid
RefMet Name:	11S,12R-EpETrE
Synonyms:	11S,12R-EET [PubChem Synonyms]
Exact Mass:	320.2351 (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:	DXOYQVHGIODESM-LZXKBWHHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Epoxyeicosatrienoic acids [FA0308]
SMILES:	CCCCC/C=CC[C@@H]1[C@H](C/C=CC/C=CCCCC(=O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	40490664
LIPID MAPS ID:	LMFA03080014
CHEBI ID:	132276
HMDB ID:	HMDB0004673
Plant Metabolite Hub(Pmhub):	MS000001043

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