Structure Database (LMSD)

Common Name
WE 19:0/18:1(9Z)
Systematic Name
Nonadecanyl 9Z-octadecenoate
Synonyms
LM ID
LMFA07011591
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)
NQUZZQYWOZGILH-UZYVYHOESA-N
InChi (Click to copy)
InChI=1S/C37H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-39-37(38)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21H,3-17,19-20,22-36H2,1-2H3/b21-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
141478802

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