Structure Database (LMSD)

Common Name
Callyspongendiol
Systematic Name
4E-triaconten-1,12,17,29-tetrayne-3,28-diol
Synonyms
LM ID
LMFA05000723
Formula
C30H44O2
Exact Mass
Calculate m/z
436.33413
Sum Composition
FOH 30:9;O
Status
Active
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
Callyspongia siphonella (#469330)
Demospongiae (#6042)
Cytotoxic polyacetylenes from the Red Sea sponge Siphonochalina siphonella.,
Z Naturforsch C J Biosci, 2014
Pubmed ID: 24873032

String Representations

InChiKey (Click to copy)
CVIVQSQJECBERF-IMVLJIQESA-N
InChi (Click to copy)
InChI=1S/C30H44O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,25,27,29-32H,5-7,12-24,26,28H2/b27-25+
SMILES (Click to copy)
C#CC(O)/C=C/CCCCCCC#CCCCC#CCCCCCCCCCC(O)C#C

Other Databases

PubChem CID
171119428

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 521.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.13
Molar Refractivity 138.50

Admin

Created at
10th May 2020
Updated at
10th May 2020