Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000016
Common Name13-Oxo-ODE
Systematic Name13-keto-9Z,11E-octadecadienoic acid
Synonyms13-KODE
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID6446027
KEGG IDC14765
HMDB IDHMDB0004668
PlantFA ID10435
SWISSLIPIDS IDSLM:000501294
CAYMAN ID38620
InChIKeyJHXAZBBVQSRKJR-BSZOFBHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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+
SMILESC(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.06Molar
Refractivity
87.38