Structure database (LMSD)

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LM IDLMFA07010025
Common NameHeneicosanyl palmitoleate
Systematic NameHeneicosanyl 9Z-hexadecenoate
SynonymsWE(21:0/16:1(9Z)); Heneicosyl 9Z-hexadecenoate
Exact Mass
548.5532 (neutral)    Calculate m/z:
FormulaC37H72O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID52922011
InChIKeyPXPRWWKODCVQJY-PEZBUJJGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-39-
37(38)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-36H2,1-2H3/b16
-14-
SMILESO=C(CCCCCCC/C=C\CCCCCC)OCCCCCCCCCCCCCCCCCCCCC
StatusActive
ReferencesComprehensive analysis of the major lipid classes in sebum
by rapid resolution high-performance liquid chromatography
and electrospray mass spectrometry
Emanuela Camera, Matteo Ludovici, Marisa Galante, Jo-Linda Sinagra, and Mauro Picardo
J. Lipid Res. 2010 51:(11) 3377-3388
Calculated physicochemical properties (?):
 Heavy Atoms39Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
660.96Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.50Molar
Refractivity
175.06