Structure Database (LMSD)

Common Name
WE 19:0/18:2(9Z,12Z)
Systematic Name
Nonadecanyl 9Z,12Z-octadecadienoate
Synonyms
LM ID
LMFA07011566
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]

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)
JWIDJWCGTWNHCC-ZARCXLEVSA-N
InChi (Click to copy)
InChI=1S/C37H70O2/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/h12,14,18,21H,3-11,13,15-17,19-20,22-36H2,1-2H3/b14-12-,21-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
166098079

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
13th Nov 2025