Structure Database (LMSD)

Common Name
WE 16:0/21:1(10Z)
Systematic Name
Hexadecanyl 10Z-heneicosenoate
Synonyms
LM ID
LMFA07011599
Formula
C37H72O2
Exact Mass
Calculate m/z
548.553231
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)
RDZNBGAASNUDIY-MRCUWXFGSA-N
InChi (Click to copy)
InChI=1S/C37H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37(38)39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-36H2,1-2H3/b21-20-
SMILES (Click to copy)
O=C(CCCCCCCC/C=C\CCCCCCCCCC)OCCCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 39
Rings
Aromatic Rings
Rotatable Bonds 34
Van der Waals Molecular Volume 660.96
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.50
Molar Refractivity 175.06

Admin

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