Structure Database (LMSD)

Common Name
Carduusyne C
Systematic Name
16S-methoxytricos-8E-en-4,6,17,19-tetraynoic acid
Synonyms
LM ID
LMFA01080037
Status
Active
Exact Mass
Calculate m/z
366.219495
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IRMPPBDIAFAVBC-BMOUEYTDSA-N
InChi (Click to copy)
InChI=1S/C24H30O3/c1-3-4-5-14-17-20-23(27-2)21-18-15-12-10-8-6-7-9-11-13-16-19-22-24(25)26/h6-7,23H,3-4,8,10,12,15,18-19,21-22H2,1-2H3,(H,25,26)/b7-6+/t23-/m1/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCC[C@H](OC)C#CC#CCCC)(=O)O

References

Reference
Carduusynes (A-E): Acetylenic Acids From a Great Australian Bight Marine Sponge Phakellia carduus
Aust. J. Chem 1994
DOI: 10.1071/CH9941901

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phakellia carduus (#1161168)
Demospongiae (#6042)
Carduusynes (A-E): Acetylenic Acids From a Great Australian Bight Marine Sponge Phakellia carduus,
Aust. J. Chem., 1994

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 423.73
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.86
Molar Refractivity 111.03

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Created at
13th Nov 2020
Updated at
13th Nov 2020