Structure Database (LMSD)
Common Name
Carduusyne B
Systematic Name
18-Bromotricosa-8E,17E,19E-trien-4,6-diynoic acid
Synonyms
LM ID
LMFA01090161
Formula
C23H31O2Br
Exact Mass
Calculate m/z
418.150741
Status
Curated
3D model of Carduusyne B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
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
Aust. J. Chem., 1994
DOI:
10.1071/CH9941901
String Representations
InChiKey (Click to copy)
PCGVSAVRGNUUGL-DNWNQRQHSA-N
InChi (Click to copy)
InChI=1S/C23H31BrO2/c1-2-3-16-19-22(24)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-23(25)26/h5,7,16,19-20H,2-4,6,8,10,12,14,17-18,21H2,1H3,(H,25,26)/b7-5+,19-16+,22-20+
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCCC/C=C(/Br)\C=C\CCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
422.20
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.78
Molar Refractivity
114.94
Admin
Created at
13th Nov 2020
Updated at
13th Nov 2020