Structure Database (LMSD)

Common Name
WE 21:0/18:1(9Z)
Systematic Name
Heneicosanyl 9Z-octadecenoate
Synonyms
  • Behenyl oleate
LM ID
LMFA07011438
Formula
C39H76O2
Exact Mass
Calculate m/z
576.584531
Sum Composition
WE 39:1
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
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)
PRXDWEITEYTFKO-NKFKGCMQSA-N
InChi (Click to copy)
InChI=1S/C39H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-41-39(40)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23H,3-17,19-22,24-38H2,1-2H3/b23-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
16219798

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 36
Van der Waals Molecular Volume 695.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 14.28
Molar Refractivity 184.30

Admin

Created at
15th Jan 2025
Updated at
15th Jan 2025