Structure Database (LMSD)

Common Name
Type III cyanolipid 18:1(11Z) ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 11Z-octadecenoate
Synonyms
  • 11Z-Octadecenoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030016
Formula
C23H39NO2
Exact Mass
Calculate m/z
361.298079
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)
FRIDYWUFYZHAJP-VEPFGXTASA-N
InChi (Click to copy)
InChI=1S/C23H39NO2/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/h8-9,19H,3-7,10-18,21H2,1-2H3/b9-8-,22-19+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCC/C=C\CCCCCC

Other Databases

PubChem CID
131841362
PlantFA ID
10886

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 421.84
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.32
Molar Refractivity 110.27

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Created at
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Updated at
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