Structure Database (LMSD)

Common Name
Palmityl elaidate
Systematic Name
hexadecanyl 9E-octadecenoate
Synonyms
  • WE(16:0/18:1(9E))
  • hexadecyl 9E-octadecenoate
LM ID
LMFA07010138
Formula
C34H66O2
Exact Mass
Calculate m/z
506.50628
Sum Composition
WE 34:1
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)
JYTMDBGMUIAIQH-HTXNQAPBSA-N
InChi (Click to copy)
InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17+
SMILES (Click to copy)
O=C(CCCCCCC/C=C/CCCCCCCC)OCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
84072
PubChem CID
6161511
SwissLipids ID
SLM:000390000

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 609.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.33
Molar Refractivity 161.21

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Updated at
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