Structure Database (LMSD)

Common Name
Type III cyanolipid 16:0 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) hexadecanoate
Synonyms
  • Hexadecanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030013
Formula
C21H37NO2
Exact Mass
Calculate m/z
335.282429
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)
HJZRCHUQQYFKIM-LVZFUZTISA-N
InChi (Click to copy)
InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3/b20-17+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCC

Other Databases

CHEBI ID
187592
PubChem CID
131841359
PlantFA ID
10883

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 389.88
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.77
Molar Refractivity 101.13

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Created at
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Updated at
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