Structure Database (LMSD)

Common Name
Behenyl palmitoleate
Systematic Name
docosanyl 9Z-hexadecenoate
Synonyms
  • WE(22:0/16:1(9Z))
  • docosyl 9Z-hexadecenoate
LM ID
LMFA07010026
Formula
C38H74O2
Exact Mass
Calculate m/z
562.56888
Sum Composition
WE 38:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Comprehensive analysis of the major lipid classes in sebum by rapid resolution high-performance liquid chromatography and electrospray mass spectrometry.,
J Lipid Res, 2010
Pubmed ID: 20719760
Homo sapiens (#9606)
Mammalia (#40674)
Comprehensive analysis of the major lipid classes in sebum by rapid resolution high-performance liquid chromatography and electrospray mass spectrometry.,
J Lipid Res, 2010
Pubmed ID: 20719760

String Representations

InChiKey (Click to copy)
LKEQUAKZEFUZBG-PEZBUJJGSA-N
InChi (Click to copy)
InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-37H2,1-2H3/b16-14-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCC)OCCCCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
52922012

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 678.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.89
Molar Refractivity 179.68

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Created at
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Updated at
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