Structure Database (LMSD)

Common Name
Type IV cyanolipid 18:2 ester
Systematic Name
(1-cyano-2-methylprop-2-en-1-yl) 9Z,12Z-octadecadienoate
Synonyms
  • (1-cyano-2-methylprop-2-enyl) octadec-9Z,12Z-dienoate
LM ID
LMFA07030007
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)
JFSKZKPGZUZRQD-MURFETPASA-N
InChi (Click to copy)
InChI=1S/C23H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h8-9,11-12,22H,2,4-7,10,13-19H2,1,3H3/b9-8-,12-11-
SMILES (Click to copy)
C(OC(C#N)C(C)=C)(=O)CCCCCCC/C=C\C/C=C\CCCCC

Other Databases

CHEBI ID
187333
PubChem CID
131841353
PlantFA ID
10899

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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