Structure Database (LMSD)

Common Name
Callyspongenol A
Systematic Name
19Z-docosen-2,7,13,21-tetrayne-1-ol
Synonyms
LM ID
LMFA05000724
Formula
C22H28O
Exact Mass
Calculate m/z
308.214015
Sum Composition
FOH 22:9
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Callyspongia siphonella (#469330)
Demospongiae (#6042)
Callyspongenols A-C, new cytotoxic C22-polyacetylenic alcohols from a red sea sponge, Callyspongia species.,
J Nat Prod, 2003
Pubmed ID: 12762806

String Representations

InChiKey (Click to copy)
OZOLQBVPEIWKPL-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-
SMILES (Click to copy)
OCC#CCCCC#CCCCCC#CCCCC/C=C\C#C

Other Databases

PubChem CID
10448021

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 374.19
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.75
Molar Refractivity 99.66

Admin

Created at
10th May 2020
Updated at
25th Apr 2022