Structure Database (LMSD)

Common Name
Type III cyanolipid 22:1 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 13Z-docosenoate
Synonyms
  • 13Z-docosenoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030024
Formula
C27H47NO2
Exact Mass
Calculate m/z
417.360679
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)
VDCUACHNFGRUAY-IHPRXBPMSA-N
InChi (Click to copy)
InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h10-11,23H,3-9,12-22,25H2,1-2H3/b11-10-,26-23+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCC/C=C\CCCCCCCC

Other Databases

PubChem CID
131841370
PlantFA ID
10894

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 491.04
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 8.88
Molar Refractivity 128.74

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Created at
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Updated at
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