Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2283
Common Name:	12(13)Ep-9-KODE
Systematic Name:	9-oxo-12,13-epoxy-10-octadecenoic acid
RefMet Name:	9-oxo-12(13)-EpOME
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.2144 (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:	C18H30O4
InChIKey:	RCMABBHQYMBYKV-BUHFOSPRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCC1C(/C=C/C(=O)CCCCCCCC(=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:	5283007
LIPID MAPS ID:	LMFA02000247
CHEBI ID:	89606
HMDB ID:	HMDB0013623
Chemspider ID:	4446134
Plant Metabolite Hub(Pmhub):	MS000014899

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