Structure Database (LMSD)

Systematic Name
14-Methyldocos-(3Z)-en-1-yn-5,6-diol
Synonyms
LM ID
LMFA05000776
Formula
C23H42O2
Exact Mass
Calculate m/z
350.318481
Sum Composition
FOH 23:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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)
JNJCFXAINADHBA-GXHLCREISA-N
InChi (Click to copy)
InChI=1S/C23H42O2/c1-4-6-8-9-11-14-17-21(3)18-15-12-10-13-16-20-23(25)22(24)19-7-5-2/h2,7,19,21-25H,4,6,8-18,20H2,1,3H3/b19-7-
SMILES (Click to copy)
C#C/C=C\C(O)C(O)CCCCCCCC(C)CCCCCCCC

Other Databases

PubChem CID
171118600

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 416.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.59
Molar Refractivity 110.49

Admin

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