Structure Database (LMSD)
Common Name
Bromovulone I
Systematic Name
methyl 9-oxo-10-bromo-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120013
Formula
C21H29O4Br
Exact Mass
Calculate m/z
424.124921
Status
Active
3D model of Bromovulone I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SEUGRXZAXYVQIH-DJKWDOPVSA-N
InChi (Click to copy)
InChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=C(Br)C(=O)/C/1=C/C=C\CCCC(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clavularia viridis
(#153213)
Anthozoa
(#6101)
Bromovulone I and iodovulone I, unprecedented brominated and iodinated marine prostanoids with antitumour activity isolated from the Japanese stolonifer Clavularia viridis Quoy and Gaimard,
J. Chem. Soc., Chem. Commun.,, 1986
J. Chem. Soc., Chem. Commun.,, 1986
DOI:
10.1039/C39860000981
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
398.10
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
5.22
Molar Refractivity
108.47
Admin
Created at
-
Updated at
19th Jan 2021