Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01120006
Common Name12-NO2-CLA
Systematic Name12-nitro-9E,11Z-octadecadienoic acid
Synonyms-
Exact Mass
325.2253 (neutral)    Calculate m/z:
FormulaC18H31NO4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassNitro fatty acids [FA0112]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
PubChem CID118701778
InChIKeyONJKKOVKZYVSIB-VAOWDNLSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/
h9,12,15H,2-8,10-11,13-14,16H2,1H3,(H,20,21)/b12-9+,17-15+
SMILESC(CCCCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
355.56Topological Polar
Surface Area
80.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.49Molar
Refractivity
92.93