Structure Database (LMSD)

Common Name
WE 18:0/18:2(9Z,12Z)
Systematic Name
octadecanyl 9Z,12Z-octadecadienoate
Synonyms
  • WE(18:0/18:2(9Z,12Z))
  • octadecyl 9Z,12Z-octadecadienoate
  • Stearyl linoleate
LM ID
LMFA07010154
Formula
C36H68O2
Exact Mass
Calculate m/z
532.521931
Sum Composition
WE 36:2
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)
XRHTZVUDPQWCBD-MLWYYCKJSA-N
InChi (Click to copy)
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
165722
PubChem CID
6436474

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 641.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.89
Molar Refractivity 170.35

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Created at
-
Updated at
16th Jan 2025