Structure Database (LMSD)

Common Name
Type III cyanolipid 18:2 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 9Z,12Z-octadecadienoate
Synonyms
  • 9Z,12Z-Octadecadienoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030017
Formula
C23H37NO2
Exact Mass
Calculate m/z
359.282429
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Cyano esters [FA0703]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
CGSXWMLZHLMTQE-GLRMIVTPSA-N
InChi (Click to copy)
InChI=1S/C23H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h7-8,10-11,19H,3-6,9,12-18,21H2,1-2H3/b8-7-,11-10-,22-19+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCC/C=C\C/C=C\CCCCC

Other Databases

CHEBI ID
186925
PubChem CID
131841363
PlantFA ID
10887

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 419.2
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.1
Molar Refractivity 110.18

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Created at
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Updated at
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