Structure Database (LMSD)
Common Name
Calomelanol D
Systematic Name
Synonyms
3D model of Calomelanol D
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)
GQAGUHWGUCXTSY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC=CC=3)C=1C1OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=1C(O)=C2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
5
Aromatic Rings
4
Rotatable Bonds
2
Van der Waals Molecular Volume
348.21
Topological Polar Surface Area
119.27
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
4.92
Molar Refractivity
111.56
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Updated at
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