Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2310
Common Name:	9-OxoODE
Systematic Name:	9-oxo-10E,12Z-octadecadienoic acid
RefMet Name:	9-OxoODE
Synonyms:	(10E,12Z)-9-Oxooctadeca-10,12-dienoic acid; 9-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:	LUZSWWYKKLTDHU-ZJHFMPGASA-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:	CCCCC/C=C\C=C\C(=O)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:	9839084
LIPID MAPS ID:	LMFA02000274
CHEBI ID:	72842
HMDB ID:	HMDB0004669
KEGG ID:	C14766
Chemspider ID:	8014803
Plant Metabolite Hub(Pmhub):	MS000006108

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