Structure Database (LMSD)

Common Name
Ichthyothereol
Systematic Name
(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol
Synonyms
LM ID
LMFA05000754
Formula
C14H14O2
Exact Mass
Calculate m/z
214.09938
Sum Composition
FOH 14:8;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
Ichthyothere terminalis (#185166)
Magnoliopsida (#3398)
Ichthyothereol and its acetate, the active polyacetylene constituents of Ichthyothere terminalis (Spreng.) Malme, a fish poison from the Lower Amazon.,
J Am Chem Soc, 1965
Pubmed ID: 5844817

String Representations

InChiKey (Click to copy)
WFJPISZWZQHNLX-GELOPOQCSA-N
InChi (Click to copy)
InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1
SMILES (Click to copy)
[C@H]1(OCCC[C@H]1O)/C=C/C#CC#CC#CC

Other Databases

PubChem CID
6451387

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 237.50
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.97
Molar Refractivity 64.64

Admin

Created at
25th Jan 2022
Updated at
25th Jan 2022