Structure Database (LMSD)
Common Name
Capsorubone
Systematic Name
kappa,kappa-Carotene-3,6,3',6'-tetrone
Synonyms
3D model of Capsorubone
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
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Capsicum annuum
(#4072)
Magnoliopsida
(#3398)
Carotenoids and related compounds. Part IX. The structures of capsanthin and capsorubin,
J Chem Soc, 1961
J Chem Soc, 1961
DOI:
10.1039/JR9610004019
String Representations
InChiKey (Click to copy)
YOYRSOYUXNJBMN-DKLMTRRASA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C(=C/C(C1(C)CC(=O)CC1(C)C)=O)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C=C\C(C1(C)CC(=O)CC1(C)C)=O)/C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
676.68
Topological Polar Surface Area
68.28
Hydrogen Bond Donors
Hydrogen Bond Acceptors
4
logP
9.48
Molar Refractivity
183.00
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022