Structure Database (LMSD)
Common Name
4'-Hydroxy-4-ketoalloxanthin
Systematic Name
(3S,3'S,4'R)-3,3',4'-Trihydroxy-7,8,7',8'-tetrahydro-β,β-caroten-4-one
Synonyms
3D model of 4'-Hydroxy-4-ketoalloxanthin
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)
LXUQYKJMQWQSFH-ZYVPYCLYSA-N
InChi (Click to copy)
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+/m0/s1
SMILES (Click to copy)
C1C(C)(C)C(C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clione limacina
(#71516)
Gastropoda
(#6448)
Carotenoids of sea angels Clione limacina and Paedoclione doliiformis from the perspective of the food chain.,
Mar Drugs, 2014
Mar Drugs, 2014
Pubmed ID:
24633249
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
674.04
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
8.45
Molar Refractivity
184.76
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021