Structure database (LMSD)

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LM IDLMFA07010172
Common NameBehenyl oleate
Systematic Namedocosanyl 9Z-octadecenoate
SynonymsWE(22:0/18:1(9Z)); docosyl 9Z-octadecenoate
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 CID56935970
CHEBI ID165648
InChIKeyQKPJNZCOIFUYNE-MOHJPFBDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24H,3-17,19-23,25-39H2,1-2H3/b24-18-
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SMILES
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCC
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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