Structure Database (LMSD)

Common Name
Type IV cyanolipid 20:0 ester
Systematic Name
(1-cyano-2-methylprop-2-en-1-yl) eicosanoate
Synonyms
  • 1-eicosanoyl-(1-cyano-2-methylprop-2-en-1-ol)
  • Type IV cyanolipid eicosanoyl ester
LM ID
LMFA01110001
Formula
C25H45NO2
Exact Mass
Calculate m/z
391.345029
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Cyano fatty acids [FA0111]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
QRRHXDDYKWYHPW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h24H,2,4-21H2,1,3H3
SMILES (Click to copy)
C(OC(C#N)C(C)=C)(=O)CCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
24778484
PlantFA ID
10901

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 119.60

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Updated at
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