Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01120009
Common NameTetranor-8-NO2-CLA
Systematic Name8-nitro-5E,7Z-tetradecadienoic acid
Synonyms-
Exact Mass
269.1627 (neutral)    Calculate m/z:
FormulaC14H23NO4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassNitro fatty acids [FA0112]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID118701782
InChIKeyNEDSPIMVNZOJHB-PGMBSLALSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C14H23NO4/c1-2-3-4-7-10-13(15(18)19)11-8-5-6-9-12-14(16)17/h5,8,11H,2-4
,6-7,9-10,12H2,1H3,(H,16,17)/b8-5+,13-11+
SMILESOC(=O)CCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
286.36Topological Polar
Surface Area
80.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP3.93Molar
Refractivity
74.46