Structure Database (LMSD)
Common Name
4-Keto-4'-hydroxyalloxanthin
Systematic Name
Synonyms
3D model of 4-Keto-4'-hydroxyalloxanthin
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
String Representations
InChiKey (Click to copy)
LXUQYKJMQWQSFH-XZLXBTOFSA-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)
C(=C(/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)/C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
0
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
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Created at
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Updated at
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