Structure Database (LMSD)

N O O
Common Name
Type IV cyanolipid 22:0 ester
Systematic Name
(1-cyano-2-methylprop-2-en-1-yl) docosanoate
Synonyms
  • 1-docosanoyl-(1-cyano-2-methylprop-2-en-1-ol)
LM ID
LMFA07030004
Formula
C27H49NO2
Exact Mass
Calculate m/z
419.376329
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)
CYKQOYUBZCVPOI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)30-26(24-28)25(2)3/h26H,2,4-23H2,1,3H3
SMILES (Click to copy)
C(OC(C#N)C(C)=C)(=O)CCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
131841350
PlantFA ID
10905

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 493.68
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 9.11
Molar Refractivity 128.83

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Created at
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Updated at
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