Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030556
Common NameExocarpic acid
Systematic Name13E-octadecene-9,11-diynoic acid
Synonyms13-Octadecene-9,11-diynoic acid, (E)-
Exact Mass
274.1933 (neutral)    Calculate m/z:
FormulaC18H26O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
LIPIDAT ID5736
PubChem CID5312684
PlantFA ID10442
InChIKeyACHMRCSARDWYGC-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,
11-17H2,1H3,(H,19,20)/b6-5+
SMILESC(CCCCCCCC#CC#C/C=C/CCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
321.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.55Molar
Refractivity
84.17