Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2756
Common Name:	14R,15S-EpETrE
Systematic Name:	14R,15S-epoxy-5Z,8Z,11Z-eicosatrienoic acid
RefMet Name:	14R,15S-EpETrE
Synonyms:	14,15-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:	JBSCUHKPLGKXKH-LLZJRKGESA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Epoxyeicosatrienoic acids [FA0308]
SMILES:	CCCCC[C@H]1[C@@H](C/C=CC/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:	5283201
LIPID MAPS ID:	LMFA03080001
CHEBI ID:	132275
HMDB ID:	HMDB0002283
KEGG ID:	C14771
Chemspider ID:	4446322
Plant Metabolite Hub(Pmhub):	MS000014723

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