Structure Database (LMSD)
Common Name
2,2'-Dihydroxycanthaxanthin
Systematic Name
(2R,2'R)-2,2'-Dihydroxy-β,β-carotene-4,4'-dione
Synonyms
3D model of 2,2'-Dihydroxycanthaxanthin
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
synthetic construct
(#32630)
Elucidation of a carotenoid biosynthesis gene cluster encoding a novel enzyme, 2,2'-beta-hydroxylase, from Brevundimonas sp. strain SD212 and combinatorial biosynthesis of new or rare xanthophylls.,
Appl Environ Microbiol, 2005
Appl Environ Microbiol, 2005
Pubmed ID:
16085816
String Representations
InChiKey (Click to copy)
UWWXORBDIRGAHF-VKJKSYSSSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)26-38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)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/C2=C(C)C(=O)C[C@H](O)C2(C)C)=C(C)C(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
676.68
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
9.48
Molar Refractivity
185.98
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021