Structure Database (LMSD)

Common Name
WE 22:0/18:1(9Z)
Systematic Name
docosanyl 9Z-octadecenoate
Synonyms
  • WE(22:0/18:1(9Z))
  • docosyl 9Z-
  • Behenyl oleate
LM ID
LMFA07010172
Formula
C40H78O2
Exact Mass
Calculate m/z
590.600181
Sum Composition
WE 40:1
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)
QKPJNZCOIFUYNE-MOHJPFBDSA-N
InChi (Click to copy)
InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24H,3-17,19-23,25-39H2,1-2H3/b24-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
165648
PubChem CID
56935970

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 712.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.67
Molar Refractivity 188.91

Admin

Created at
-
Updated at
14th Jan 2025