Structure Database (LMSD)
Common Name
3-Hydroxy-4-keto-gamma-carotene
Systematic Name
3-Hydroxy-β,psi-caroten-4-one
Synonyms
3D model of 3-Hydroxy-4-keto-gamma-carotene
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
Phaffia rhodozyma
(#264483)
Tremellomycetes
(#155616)
Characterization and singlet oxygen quenching activity of (3R)-3-hydroxy-4-ketotorulene and (3R)-3-hydroxy-4-keto-γ-carotene isolated from the yeast Xanthophyllomyces dendrorhrous.,
J Oleo Sci, 2012
J Oleo Sci, 2012
Pubmed ID:
22790171
String Representations
InChiKey (Click to copy)
BHDQEDUHXBQKIH-APUCIYKZSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+
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=C/C=C(\C)/CC/C=C(\C)/C)=C(C)C(=O)C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
1
Aromatic Rings
Rotatable Bonds
13
Van der Waals Molecular Volume
671.46
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
11.21
Molar Refractivity
185.77
Admin
Created at
17th Nov 2021
Updated at
29th Nov 2021