Structure Database (LMSD)
Common Name
Astaxanthin-5,6-peroxide
Systematic Name
5,6-Peroxy-3,3'-dihydroxy-β,β-carotene-4,4'-dione
Synonyms
3D model of Astaxanthin-5,6-peroxide
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
String Representations
InChiKey (Click to copy)
DOZDVQNNRILKMC-YICHLYRRSA-N
InChi (Click to copy)
InChI=1S/C40H52O6/c1-27(17-13-19-29(3)21-22-32-31(5)35(43)33(41)25-37(32,6)7)15-11-12-16-28(2)18-14-20-30(4)23-24-40-38(8,9)26-34(42)36(44)39(40,10)45-46-40/h11-24,33-34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,27-15+,28-16+,29-19+,30-20+
SMILES (Click to copy)
C1C(C)(C)C2(OOC2(C)C(=O)C1O)/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)C(=O)C(O)CC1(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
3
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
684.54
Topological Polar Surface Area
97.20
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
9.19
Molar Refractivity
187.61
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021