Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2758
Common Name:	(+/-)8,9-EpETrE
Systematic Name:	8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid
RefMet Name:	8,9-EpETrE
Synonyms:	8,9-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:	DBWQSCSXHFNTMO-TYAUOURKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Epoxyeicosatrienoic acids [FA0308]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC/C=CCC1C(C/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:	5283203
LIPID MAPS ID:	LMFA03080003
CHEBI ID:	34490
HMDB ID:	HMDB0002232
KEGG ID:	C14769
Chemspider ID:	4446324
Plant Metabolite Hub(Pmhub):	MS000014726

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