Structure Database (LMSD)

Common Name
Type III cyanolipid 20:1(13Z) ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 13Z-eicosenoate
Synonyms
  • 13Z-eicosenoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030021
Formula
C25H43NO2
Exact Mass
Calculate m/z
389.329379
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)
QXUZGMWDBOEESH-HFEPOADVSA-N
InChi (Click to copy)
InChI=1S/C25H43NO2/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/h8-9,21H,3-7,10-20,23H2,1-2H3/b9-8-,24-21+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCC/C=C\CCCCCC

Other Databases

PubChem CID
131841367
PlantFA ID
10891

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 456.44
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 8.1
Molar Refractivity 119.51

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Created at
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Updated at
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