Structure Database (LMSD)

Systematic Name
Docos-(4E,15Z)-dien-1-yn-3-one
Synonyms
LM ID
LMFA12000401
Formula
C22H36O
Exact Mass
Calculate m/z
316.276615
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
TWRXJOPDKKAUJH-PZAJOLBZSA-N
InChi (Click to copy)
InChI=1S/C22H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)4-2/h2,9-10,20-21H,3,5-8,11-19H2,1H3/b10-9-,21-20+
SMILES (Click to copy)
C#CC(=O)/C=C/CCCCCCCCC/C=C\CCCCCC

Other Databases

PubChem CID
171118628

Calculated Physicochemical Properties

Heavy Atoms 23
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 384.75
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 6.78
Molar Refractivity 102.43

Admin

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