Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030344
Common NamePinolenic acid (W)
Systematic Name5Z,9Z,12Z-octadecatrienoic acid
SynonymsC18:3n-6,9,13
Exact Mass
278.2246 (neutral)    Calculate m/z:
FormulaC18H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
LIPIDAT ID5691
PubChem CID5312495
PlantFA ID10100
CAYMAN ID10008654
InChIKeyHXQHFNIKBKZGRP-URPRIDOGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,
13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-
SMILESC(CCC/C=C\CC/C=C\C/C=C\CCCCC)(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
326.98Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.66Molar
Refractivity
86.90