Structure Database (LMSD)

Common Name
WE 20:0/17:1(8Z)
Systematic Name
Eicosanyl 8Z-heptadecenoate
Synonyms
LM ID
LMFA07011590
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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

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)
WZYRXMRDIBPQKV-NKFKGCMQSA-N
InChi (Click to copy)
InChI=1S/C37H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-39-37(38)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23H,3-17,19-22,24-36H2,1-2H3/b23-18-
SMILES (Click to copy)
O=C(CCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCCC

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
13th Nov 2025