Structure Database (LMSD)
Common Name
Bavacoumestan B
Systematic Name
Synonyms
3D model of Bavacoumestan B
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)
PUGPPUXRVZRDGR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=C5CC(C(O)(C)C)OC5=CC=4OC=3C=2C=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
5
Aromatic Rings
4
Rotatable Bonds
1
Van der Waals Molecular Volume
280.78
Topological Polar Surface Area
95.11
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.95
Molar Refractivity
96.98
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Updated at
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