Structure Database (LMSD)

Common Name
Type IV cyanolipid 18:1(11Z) ester
Systematic Name
(1-cyano-2-methylprop-2-en-1-yl) 11Z-octadecenoate
Synonyms
LM ID
LMFA07030006
Formula
C23H39NO2
Exact Mass
Calculate m/z
361.298079
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]

Biological Context

String Representations

InChiKey (Click to copy)
HGVOWTYDWNIBEC-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h9-10,22H,2,4-8,11-19H2,1,3H3/b10-9-
SMILES (Click to copy)
C(OC(C#N)C(C)=C)(=O)CCCCCCCCC/C=C\CCCCCC

Other Databases

PubChem CID
131841352
PlantFA ID
10898

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 421.84
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.32
Molar Refractivity 110.27

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Updated at
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