Structure database (LMSD)

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LM IDLMFA01120007
Common NameDinor-7-NO2-CLA
Systematic Name7-nitro-7Z,9E-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 CID118701779
InChIKeyLQLPBMSWEIRISV-KDFHGORWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-6-7-9-12-15(17(20)21)13-10-8-11-14-16(18)19/h7,9,1
2H,2-6,8,10-11,13-14H2,1H3,(H,18,19)/b9-7+,15-12+
SMILESC(O)(=O)CCCCC/C(/[N+](=O)[O-])=C\C=C\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