Structure Database (LMSD)

Common Name
Linoleyl behenate
Systematic Name
9Z,12Z-octadecadienyl docosanoate
Synonyms
  • WE(18:2(9Z,12Z)/22:0)
LM ID
LMFA07010171
Formula
C40H76O2
Exact Mass
Calculate m/z
588.58453
Sum Composition
WE 40:2
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)
PZFBERMREGYNHL-MLWYYCKJSA-N
InChi (Click to copy)
InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-39H2,1-2H3/b14-12-,20-18-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC

Other Databases

CHEBI ID
165668
PubChem CID
45934104

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 710.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.45
Molar Refractivity 188.82

Admin

Created at
-
Updated at
-