Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030079
Common Nametrans-12-elaidic acid
Systematic Name12E-octadecenoic acid
Synonymstrans-12-octadecenoic acid; C18:1n-6
Exact Mass
282.2559 (neutral)    Calculate m/z:
FormulaC18H34O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0118
PubChem CID5282762
InChIKeyOXEDXHIBHVMDST-VOTSOKGWSA-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/h6-7H,2-5,
8-17H2,1H3,(H,19,20)/b7-6+
SMILESC(C/C=C/CCCCC)CCCCCCCCC(=O)O
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