Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2058
Common Name:	13-Oxo-ODE
Systematic Name:	13-keto-9Z,11E-octadecadienoic acid
RefMet Name:	13-Oxo-ODE
Synonyms:	13-KODE [PubChem Synonyms]
Exact Mass:	294.2195 (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:	C18H30O3
InChIKey:	JHXAZBBVQSRKJR-BSZOFBHHSA-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:	CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6446027
LIPID MAPS ID:	LMFA02000016
CHEBI ID:	68947
HMDB ID:	HMDB0004668
KEGG ID:	C14765
Chemspider ID:	4949634
Plant Metabolite Hub(Pmhub):	MS000008753

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