Structure Database (LMSD)

Common Name
12-NO2-CLA
Systematic Name
12-nitro-9E,11Z-octadecadienoic acid
Synonyms
LM ID
LMFA01120006
Formula
C18H31NO4
Exact Mass
Calculate m/z
325.225309
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Nitro fatty acids [FA0112]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
ONJKKOVKZYVSIB-VAOWDNLSSA-N
InChi (Click to copy)
InChI=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+
SMILES (Click to copy)
C(CCCCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC)(=O)O

Other Databases

CHEBI ID
187237
PubChem CID
118701778
Cayman ID
30834

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 355.56
Topological Polar Surface Area 80.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.49
Molar Refractivity 92.93

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Created at
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Updated at
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