Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01120008
Common NameDinor-10-NO2-CLA
Systematic Name10-nitro-7E,9Z-hexadecadienoic acid
Synonyms-
Exact Mass
297.1940 (neutral)    Calculate m/z:
FormulaC16H27NO4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassNitro fatty acids [FA0112]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID118701780
InChIKeyPXADSXFEFVVZKW-GRVINKSSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H27NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,
13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)/b10-7+,15-13+
SMILESOC(=O)CCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
320.96Topological Polar
Surface Area
80.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.71Molar
Refractivity
83.70