Structure Database (LMSD)

Common Name
Linoleyl stearate
Systematic Name
9Z,12Z-octadecadienyl octadecanoate
Synonyms
  • WE(18:2(9Z,12Z)/18:0)
LM ID
LMFA07010152
Formula
C36H68O2
Exact Mass
Calculate m/z
532.52193
Sum Composition
WE 36:2
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)
GYQHSCDMKLFUOQ-OHNCOSGTSA-N
InChi (Click to copy)
InChI=1S/C36H68O2/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/h11,13,17,19H,3-10,12,14-16,18,20-35H2,1-2H3/b13-11-,19-17-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC

Other Databases

CHEBI ID
165677
PubChem CID
45934110

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 641.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.89
Molar Refractivity 170.35

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Updated at
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