Structure Database (LMSD)
Common Name
4-Ketolutein
Systematic Name
(3R,3'S,6'R)-3,3'-Dihydroxy-β,ε-caroten-4-one
Synonyms
3D model of 4-Ketolutein
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)
JKMGDISLOMKFOX-HYGIOXBNSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,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=C/[C@H]2C(C)=C[C@H](O)CC2(C)C)=C(C)C(=O)[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
670.53
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
10.16
Molar Refractivity
185.52
Admin
Created at
17th Nov 2021
Updated at
5th Jan 2022