Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA02000016
Common Name	13-Oxo-ODE
Systematic Name	13-keto-9Z,11E-octadecadienoic acid
Synonyms	13-KODE
Exact Mass	294.2195 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C18H30O3
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Other Octadecanoids [FA0200]
Alternative Classes	Unsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID	6446027
KEGG ID	C14765
HMDB ID	HMDB0004668
PlantFA ID	10435
SWISSLIPIDS ID	SLM:000501294
CAYMAN ID	38620
InChIKey	JHXAZBBVQSRKJR-BSZOFBHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12 ,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
SMILES	C(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O
MS Spectra	View MoNA MS spectra
Ion mobility	View Ion mobility data
MS Standard	View lipid standard
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 21 Rings 0 Aromatic Rings 0 Rotatable Bonds 14   van der Waals Molecular Volume 335.77 Topological Polar Surface Area 54.37 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 3   logP 5.06 Molar Refractivity 87.38