Structure Database (LMSD)

Common Name
Lauryl stearate
Systematic Name
dodecanyl octadecanoate
Synonyms
  • WE(12:0/18:0)
  • dodecyl octadecanoate
LM ID
LMFA07010037
Formula
C30H60O2
Exact Mass
Calculate m/z
452.45933
Sum Composition
WE 30:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
JRTVEUGOGWTHTR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h3-29H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCC

Other Databases

PubChem CID
79186

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 542.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 11.00
Molar Refractivity 142.84

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Updated at
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