Structure database (LMSD)

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LM IDLMFA07010173
Common NameOleyl behenate
Systematic Name9Z-octadecenyl docosanoate
SynonymsWE(18:1(9Z)/22:0)
Exact Mass
590.6002 (neutral)    Calculate m/z:
FormulaC40H78O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevWE 40:1
PubChem CID6437101
CHEBI ID165697
InChIKeyAOXNDJKHXBKZBT-ZZEZOPTASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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-
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SMILES
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
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StatusActive
ReferencesStructural characterization of wax esters by electron ionization mass spectrometry
Klara Urbanova, Vladimir Vrkoslav, Irena Valterova, Martina Hakova, and Josef Cvacka
J. Lipid Res. 53:(1) 204-213 (2012)
Calculated physicochemical properties (?):
 Heavy Atoms42Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
712.86Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.67Molar
Refractivity
188.91