Structure Database (LMSD)

Common Name
Type IV cyanolipid 16:0 ester
Systematic Name
(1-cyano-2-methylprop-2-en-1-yl) hexadecanoate
Synonyms
  • 1-hexadecanoyl-(1-cyano-2-methylprop-2-en-1-ol)
LM ID
LMFA07030002
Formula
C21H37NO2
Exact Mass
Calculate m/z
335.282429
Status
Curated
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)
WNEKHZUGTPQVRV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-20(18-22)19(2)3/h20H,2,4-17H2,1,3H3
SMILES (Click to copy)
C(OC(C#N)C(C)=C)(=O)CCCCCCCCCCCCCCC

Other Databases

CHEBI ID
187590
PubChem CID
131841349
PlantFA ID
10895

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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Updated at
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