Structure Database (LMSD)
Common Name
Semi-beta-carotenone
Systematic Name
5,6-Seco-β,β-carotene-5,6-dione
Synonyms
3D model of Semi-beta-carotenone
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)
PDBIWYOLPQXSTF-JLTXGRSLSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
CC(=O)CCCC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Corbicula japonica
(#141464)
Bivalvia
(#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
J Agric Food Chem, 2005
Pubmed ID:
16218688
Ceratozamia fuscoviridis
(#1115353)
Cycadopsida
(#3296)
Semi-β-carotenone from leaves of two cycads,
Phytochemistry, 1987
Phytochemistry, 1987
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
1
Aromatic Rings
Rotatable Bonds
15
Van der Waals Molecular Volume
674.10
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
11.43
Molar Refractivity
184.38
Admin
Created at
17th Nov 2021
Updated at
20th Dec 2021