Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2075
Common Name:	12(13)-EpOME
Systematic Name:	(+/-)-12(13)-epoxy-9Z-octadecenoic acid
RefMet Name:	12(13)-EpOME
Synonyms:	Vernolic acid; cis-12,13-EpOME [PubChem Synonyms]
Exact Mass:	296.2351 (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:	C18H32O3
InChIKey:	CCPPLLJZDQAOHD-FLIBITNWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
SMILES:	CCCCCC1C(C/C=C\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:	5356421
LIPID MAPS ID:	LMFA02000038
CHEBI ID:	38299
HMDB ID:	HMDB0004702
KEGG ID:	C14826
Chemspider ID:	4512106
Plant Metabolite Hub(Pmhub):	MS000008744

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