Structure Database (LMSD)

Systematic Name
14-Methylnonadec-(4E)-en-1-yn-3-one
Synonyms
LM ID
LMFA12000399
Status
Active
Exact Mass
Calculate m/z
290.260965
Formula
C20H34O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
OVLLFMGLNAJSEC-OBGWFSINSA-N
InChi (Click to copy)
InChI=1S/C20H34O/c1-4-6-13-16-19(3)17-14-11-9-7-8-10-12-15-18-20(21)5-2/h2,15,18-19H,4,6-14,16-17H2,1,3H3/b18-15+
SMILES (Click to copy)
C#CC(=O)/C=C/CCCCCCCCC(C)CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cribrochalina vasculum (#459969)
Demospongiae (#6042)
Cytotoxic Alkylynols of the Sponge Cribrochalina vasculum: Structure, Synthetic Analogs and SAR Studies.,
Mar Drugs, 2022
Pubmed ID: 35447938

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 352.79
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 6.08
Molar Refractivity 93.22

Admin

Created at
12th May 2022
Updated at
12th May 2022