Structure Database (LMSD)

O O
Common Name
Oleyl behenate
Systematic Name
9Z-octadecenyl docosanoate
Synonyms
  • WE(18:1(9Z)/22:0)
LM ID
LMFA07010173
Formula
C40H78O2
Exact Mass
Calculate m/z
590.60018
Sum Composition
WE 40:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
AOXNDJKHXBKZBT-ZZEZOPTASA-N
InChi (Click to copy)
InChI=1S/C40H78O2/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/h18,20H,3-17,19,21-39H2,1-2H3/b20-18-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC

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

CHEBI ID
165697
PubChem CID
6437101

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 712.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.67
Molar Refractivity 188.91

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Created at
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Updated at
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