Structure Database (LMSD)

Common Name
Behenyl linoleate
Systematic Name
docosanyl 9Z,12Z-octadecadienoate
Synonyms
  • WE(22:0/18:2(9Z,12Z))
  • docosyl 9Z,12Z-octadecadienoate
LM ID
LMFA07010170
Formula
C40H76O2
Exact Mass
Calculate m/z
588.58453
Sum Composition
WE 40:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Structural characterization of wax esters by electron ionization mass spectrometry.,
J Lipid Res, 2012
Pubmed ID: 22058425

String Representations

InChiKey (Click to copy)
WBQCFLFBQKAZCD-IZZOXVKHSA-N
InChi (Click to copy)
InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,24H,3-11,13,15-17,19-23,25-39H2,1-2H3/b14-12-,24-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
165645
PubChem CID
16717771

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 710.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.45
Molar Refractivity 188.82

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Created at
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Updated at
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