Structure Database (LMSD)
Common Name
Diatoxanthin 3,6-epoxide
Systematic Name
(3S,5R,6S,3'R)-3,6-Epoxy-7',8'-didehydro-5,6-hydro-β,β-carotene-5,3'-diol
Synonyms
- Cyclodiadinoxanthin
3D model of Diatoxanthin 3,6-epoxide
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)
QOCBLJWPUILPNE-DGDOQUKGSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
SMILES (Click to copy)
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Corbicula
(#45948)
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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
3
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
660.81
Topological Polar Surface Area
51.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
10.35
Molar Refractivity
184.38
Admin
Created at
17th Nov 2021
Updated at
3rd Dec 2021