Structure Database (LMSD)
Common Name
R.g.Keto-III
Systematic Name
1,1'-Dimethoxy-1,2,1',2'-tetrahydro-psi,psi-carotene-4,4'-dione
Synonyms
3D model of R.g.Keto-III
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)
YYCQFETXOGJFMD-IDPZBRFSSA-N
InChi (Click to copy)
InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
SMILES (Click to copy)
C(=C(/C)\C(=O)CCC(C)(C)OC)/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)/C(=O)CCC(C)(OC)C
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rhodopila globiformis
(#1071)
Alphaproteobacteria
(#28211)
Bacterial carotenoids. XLII. New keto-carotenoids from Rhodopseudomonas globiformis (Rhodospirillaceae).,
Acta Chem Scand, 1973
Acta Chem Scand, 1973
Pubmed ID:
4778251
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
Aromatic Rings
Rotatable Bonds
20
Van der Waals Molecular Volume
736.00
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors
4
logP
11.57
Molar Refractivity
199.92
Admin
Created at
17th Nov 2021
Updated at
25th Nov 2021