Structure Database (LMSD)
Common Name
OH-Demethylspheroidenone
Systematic Name
1,1'-Dihydroxy-3,4-didehydro-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-2-one
Synonyms
- Hydroxydemethylspheroidenone
3D model of OH-Demethylspheroidenone
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
Roseinatronobacter bogoriensis
(#119542)
Alphaproteobacteria
(#28211)
Accumulation of unusual carotenoids in the spheroidene pathway, demethylspheroidene and demethylspheroidenone, in an alkaliphilic purple nonsulfur bacterium Rhodobaca bogoriensis.,
Photosynth Res, 2001
Photosynth Res, 2001
Pubmed ID:
16228308
String Representations
InChiKey (Click to copy)
UTZGCTOXYQFFGV-SNBADKMOSA-N
InChi (Click to copy)
InChI=1S/C40H58O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-14,16,18-23,25-27,29-30,42-43H,15,17,24,28,31H2,1-10H3/b12-11+,20-13+,21-14+,25-16+,30-29+,32-18+,33-19+,34-22+,35-23+,36-26+,37-27+
SMILES (Click to copy)
CC(C)(O)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
695.25
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
11.08
Molar Refractivity
189.95
Admin
Created at
-
Updated at
16th Jun 2025