Structure Database (LMSD)

Common Name
Type III cyanolipid 18:3 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 9Z,12Z,15Z-octadecatrienoate
Synonyms
  • Octadec-9Z,12Z,15Z-trienoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030018
Status
Active
Exact Mass
Calculate m/z
357.266779
Formula
C23H35NO2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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)
ZDNHCXMAEKVLGG-MPFYFTGJSA-N
InChi (Click to copy)
InChI=1S/C23H35NO2/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/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3/b5-4-,8-7-,11-10-,22-19+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

References

Other Databases

CHEBI ID
187808
PubChem CID
131841364
PlantFA ID
10888

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 416.56
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.87
Molar Refractivity 110.08

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Updated at
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