Structure Database (LMSD)
Common Name
4-Oxoretinol
Systematic Name
4-oxo-15-apo-β-caroten-15-ol
Synonyms
- all-trans-4-Oxoretinol
- 15-hydroxy-retin-4-one
3D model of 4-Oxoretinol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
PLIUCYCUYQIBDZ-RMWYGNQTSA-N
InChi (Click to copy)
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/CO)=C(C)C(=O)C1
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mus musculus
(#10090)
Mammalia
(#40674)
4-Oxoretinol, a new natural ligand and transactivator of the retinoic acid receptors.,
Proc Natl Acad Sci U S A, 1996
Proc Natl Acad Sci U S A, 1996
Pubmed ID:
8643497
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
343.94
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.97
Molar Refractivity
94.09
Admin
Created at
17th Nov 2021
Updated at
23rd Jun 2022