Structure database (LMSD)

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LM IDLMFA01120005
Common Name9-NO2-CLA
Systematic Name9-nitro-9Z,11E-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 CID118701777
InChIKeyURRNFVDDJZKQGD-LDRANXPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/
h8,11,14H,2-7,9-10,12-13,15-16H2,1H3,(H,20,21)/b11-8+,17-14+
SMILESC(CCCCCCC/C(/[N+](=O)[O-])=C\C=C\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