Structure Database (LMSD)

Common Name
WE 21:1(13Z)/16:1(8Z)
Systematic Name
13Z-Heneicosenyl 8Z-hexadecenoate
Synonyms
LM ID
LMFA07011570
Formula
C37H70O2
Exact Mass
Calculate m/z
546.537581
Sum Composition
WE 37:2
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)
GROWPBUCNPJSFU-ZPCSBXTNSA-N
InChi (Click to copy)
InChI=1S/C37H70O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-39-37(38)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h15-17,23H,3-14,18-22,24-36H2,1-2H3/b17-15-,23-16-
SMILES (Click to copy)
O=C(CCCCCC/C=C\CCCCCCC)OCCCCCCCCCCCC/C=C\CCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 39
Rings
Aromatic Rings
Rotatable Bonds 33
Van der Waals Molecular Volume 658.32
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.28
Molar Refractivity 174.97

Admin

Created at
16th Jan 2025
Updated at
16th Jan 2025