Structure Database (LMSD)

Common Name
WE 19:0/20:1(11Z)
Systematic Name
Nonadecanyl 11Z-eicosenoate
Synonyms
LM ID
LMFA07011592
Formula
C39H76O2
Exact Mass
Calculate m/z
576.584531
Sum Composition
WE 37:1
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)
GKKUFYMYYDMCNN-ZPHPHTNESA-N
InChi (Click to copy)
InChI=1S/C39H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(40)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-38H2,1-2H3/b19-17-
SMILES (Click to copy)
O=C(CCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCC

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
17th Jan 2025
Updated at
17th Jan 2025