Structure Database (LMSD)

Common Name
Behenyl behenate
Systematic Name
docosanyl docosanoate
Synonyms
  • WE(22:0/22:0)
  • docosyl docosanoate
LM ID
LMFA07010063
Status
Active
Exact Mass
Calculate m/z
648.67843
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NJIMZDGGLTUCPX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCC

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 784.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 16.46
Molar Refractivity 207.48

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Updated at
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