Structure Database (LMSD)

Common Name
WE 20:1(12Z)/18:1(9Z)
Systematic Name
12Z-Eicosenyl 9Z-octadecenoate
Synonyms
LM ID
LMFA07011605
Formula
C38H72O2
Exact Mass
Calculate m/z
560.553231
Sum Composition
WE 38:2
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)
DCMKVHPHEOPTRI-AGNYYUENSA-N
InChi (Click to copy)
InChI=1S/C38H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h15,17-18,22H,3-14,16,19-21,23-37H2,1-2H3/b17-15-,22-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCC/C=C\CCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 40
Rings
Aromatic Rings
Rotatable Bonds 34
Van der Waals Molecular Volume 675.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.67
Molar Refractivity 179.59

Admin

Created at
17th Jan 2025
Updated at
17th Jan 2025