Structure Database (LMSD)

Common Name
Callyspongenol B
Systematic Name
(4Z,19Z)-docosadien-2,9,11,21-tetrayne-1-ol
Synonyms
LM ID
LMFA05000725
Formula
C22H26O
Exact Mass
Calculate m/z
306.198365
Sum Composition
FOH 22:10
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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ⓘ 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.
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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)
QZOMSTWCVSLZGH-WLXZLGQWSA-N
InChi (Click to copy)
InChI=1S/C22H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,18-19,23H,5-10,15-17,22H2/b4-3-,19-18-
SMILES (Click to copy)
OCC#C/C=C\CCCC#CC#CCCCCCC/C=C\C#C

Other Databases

PubChem CID
10357825

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 371.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.53
Molar Refractivity 99.57

Admin

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