Structure Database (LMSD)

N O O
Common Name
Type III cyanolipid 20:0 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) eicosanoate
Synonyms
  • Eicosanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030019
Formula
C25H45NO2
Exact Mass
Calculate m/z
391.345029
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
LQHZOOCHTRJKNA-DARPEHSRSA-N
InChi (Click to copy)
InChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h21H,3-20,23H2,1-2H3/b24-21+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
131841365
PlantFA ID
10889

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 459.08
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 8.33
Molar Refractivity 119.6

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Created at
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Updated at
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