Structure Database (LMSD)
Common Name
Calomelanol H
Systematic Name
3,4,7,8-Tetrahydro-5-hydroxy-8-(4-hydroxyphenyl)-4-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione
Synonyms
3D model of Calomelanol H
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
BQCMJSOAYSMFJF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC=CC=3)C1=C(O)C1C(=O)CC(C3C=CC(O)=CC=3)OC=1C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
5
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
352.96
Topological Polar Surface Area
97.20
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.25
Molar Refractivity
107.07
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Updated at
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