Structure Database (LMSD)

Common Name
WE 21:0/18:1(8Z)
Systematic Name
Heneicosanyl 8Z-octadecenoate
Synonyms
LM ID
LMFA07011434
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)
VIECSVZYPYMOTA-BZZOAKBMSA-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/h23,25H,3-22,24,26-38H2,1-2H3/b25-23-
SMILES (Click to copy)
O=C(CCCCCC/C=C\CCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCC

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