Structure Database (LMSD)

Common Name
WE 22:1(10Z)/18:2(5Z,8Z)
Systematic Name
10Z-Docosenyl 5Z,8Z-octadecadienoate
Synonyms
LM ID
LMFA07011243
Formula
C40H74O2
Exact Mass
Calculate m/z
586.568881
Sum Composition
WE 40:3
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)
XFSOJQGZOLCCJK-KTZOYRCWSA-N
InChi (Click to copy)
InChI=1S/C40H74O2/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/h21-22,24,26,30,32H,3-20,23,25,27-29,31,33-39H2,1-2H3/b22-21-,26-24-,32-30-
SMILES (Click to copy)
O=C(CCC/C=C\C/C=C\CCCCCCCCC)OCCCCCCCCC/C=C\CCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 35
Van der Waals Molecular Volume 707.58
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 14.23
Molar Refractivity 188.73

Admin

Created at
10th Jan 2025
Updated at
10th Jan 2025