Structure Database (LMSD)

Common Name
Palmitoleyl laurate
Systematic Name
9Z-hexadecenyl dodecanoate
Synonyms
  • WE(16:1(9Z)/12:0)
LM ID
LMFA07010092
Formula
C28H54O2
Exact Mass
Calculate m/z
422.41238
Sum Composition
WE 28:1
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
unidentified (#32644)
Structural characterization of wax esters by electron ionization mass spectrometry.,
J Lipid Res, 2012
Pubmed ID: 22058425

String Representations

InChiKey (Click to copy)
IJBWCQYSLOUKSH-YPKPFQOOSA-N
InChi (Click to copy)
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h13-14H,3-12,15-27H2,1-2H3/b14-13-
SMILES (Click to copy)
O=C(CCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCC

Other Databases

CHEBI ID
165709
PubChem CID
56935925

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 505.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 9.99
Molar Refractivity 133.51

Admin

Created at
-
Updated at
-