Structure Database (LMSD)

Common Name
WE 16:0/18:2(9Z,12)
Systematic Name
hexadecanyl 9Z,12Z-octadecadienoate
Synonyms
  • WE(16:0/18:2(9Z,12Z))
  • hexadecyl 9Z,12Z-octadecadienoate
  • Palmityl linoleate
LM ID
LMFA07010129
Formula
C34H64O2
Exact Mass
Calculate m/z
504.490631
Sum Composition
WE 34:2
Status
Curated
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
Homo sapiens (#9606)
Mammalia (#40674)
Shotgun Lipidomic Profiling of Sebum Lipids via Photocatalyzed Paternò-Büchi Reaction and Ion Mobility-Mass Spectrometry.,
Anal Chem, 2024
Pubmed ID: 38556723

String Representations

InChiKey (Click to copy)
MJCPRFASSBVGQD-OHNCOSGTSA-N
InChi (Click to copy)
InChI=1S/C34H64O2/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/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3/b13-11-,19-17-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
165717
PubChem CID
6436521

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 606.42
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.11
Molar Refractivity 161.12

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Created at
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Updated at
13th Jan 2025