Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2777
Common Name:	14,15-HxA3 (11S)
Systematic Name:	11S-hydroxy-14S,15S-epoxy-5Z,8Z,12E-eicosatrienoic acid
Synonyms:	14,15-Hepoxilin A3 (11S) [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:	WLMZMBKVRPUYIG-CHDPIHKSSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hepoxilins [FA0309]
SMILES:	CCCCC[C@H]1[C@H](/C=C/[C@H](C/C=C\C/C=C\CCCC(=O)O)O)O1
Studies:	-

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External database links:

PubChem CID:	52921901
LIPID MAPS ID:	LMFA03090007
CHEBI ID:	132886

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