Structure Database (LMSD)

Common Name
Type IV cyanolipid 18:0 ester
Systematic Name
(1-cyano-2-methylprop-2-en-1-yl) octadecanoate
Synonyms
  • 1-octadecanoyl-(1-cyano-2-methylprop-2-en-1-ol)
LM ID
LMFA07030003
Formula
C23H41NO2
Exact Mass
Calculate m/z
363.313729
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)
KBWXCZYLYUSFOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H41NO2/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/h22H,2,4-19H2,1,3H3
SMILES (Click to copy)
C(OC(C#N)C(C)=C)(=O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
86124938
PlantFA ID
10896

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 424.48
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.55
Molar Refractivity 110.37

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Created at
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Updated at
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