Structure Database (LMSD)

O O
Common Name
Behenyl myristoleate
Systematic Name
docosanyl 9Z-tetradecenoate
Synonyms
  • WE(22:0/14:1(9Z))
  • docosyl 9Z-tetradecenoate
LM ID
LMFA07010155
Formula
C36H70O2
Exact Mass
Calculate m/z
534.53758
Sum Composition
WE 36:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
WPTDDMDBQMXJJJ-BENRWUELSA-N
InChi (Click to copy)
InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-14-12-10-8-6-4-2/h10,12H,3-9,11,13-35H2,1-2H3/b12-10-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCC)OCCCCCCCCCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Structural characterization of wax esters by electron ionization mass spectrometry.,
J Lipid Res, 2012
Pubmed ID: 22058425

Other Databases

CHEBI ID
165647
PubChem CID
56935961

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 643.66
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.11
Molar Refractivity 170.45

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Created at
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Updated at
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