Structure Database (LMSD)

Common Name
Behenyl arachidate
Systematic Name
docosanyl eicosanoate
Synonyms
  • WE(22:0/20:0)
  • docosyl eicosanoate
LM ID
LMFA07010062
Formula
C42H84O2
Exact Mass
Calculate m/z
620.64713
Sum Composition
WE 42:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

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)
XRBFFXWJPXHRME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
4599356

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 750.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.68
Molar Refractivity 198.24

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Updated at
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