Structure Database (LMSD)

Common Name
Stearyl stearate
Systematic Name
octadecanyl octadecanoate
Synonyms
  • WE(18:0/18:0)
  • octadecyl octadecanoate
LM ID
LMFA07010054
Formula
C36H72O2
Exact Mass
Calculate m/z
536.55323
Sum Composition
WE 36:0
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]

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)
NKBWPOSQERPBFI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
17720

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 646.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.34
Molar Refractivity 170.54

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Updated at
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