Structure Database (LMSD)

Common Name
WE 22:1(12Z)/18:0
Systematic Name
12Z-Docosenyl octadecanoate
Synonyms
LM ID
LMFA07011369
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]

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)
VDIJWMMICVAFGZ-VXPUYCOJSA-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/h19-20H,3-18,21-39H2,1-2H3/b20-19-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)OCCCCCCCCCCC/C=C\CCCCCCCCC

Calculated Physicochemical Properties

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

Admin

Created at
13th Jan 2025
Updated at
13th Jan 2025