Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030073
Common Name9-elaidic acid (W)
Systematic Name9E-octadecenoic acid
Synonymstrans-9-octadecenoic acid; C18:1n-9; Elaidinic acid; trans-Elaidic acid; trans-
Oleic acid
Exact Mass
282.2559 (neutral)    Calculate m/z:
FormulaC18H34O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0112
PubChem CID637517
KEGG IDC01712
HMDB IDHMDB0000573
CHEBI ID27997
PlantFA ID10075
SWISSLIPIDS IDSLM:000389844
CAYMAN ID90250
InChIKeyZQPPMHVWECSIRJ-MDZDMXLPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8
,11-17H2,1H3,(H,19,20)/b10-9+
SMILESC(/CCCCCCCC)=C\CCCCCCCC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
332.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.11Molar
Refractivity
87.09