Structure database (LMSD)

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LM IDLMFA07010167
Common NamePalmitoleyl behenate
Systematic Name9Z-hexadecenyl docosanoate
SynonymsWE(16:1(9Z)/22:0)
Exact Mass
562.5689 (neutral)    Calculate m/z:
FormulaC38H74O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevWE 38:1
PubChem CID56935967
CHEBI ID165708
InChIKeyQCRXLUYBLSSGEZ-PEZBUJJGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-37H2,1-2H3/b16-14-
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SMILES
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCC
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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 Atoms40Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
678.26Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.89Molar
Refractivity
179.68