Structure Database (LMSD)
Common Name
Anhydrotuberosin
Systematic Name
3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpene
Synonyms
3D model of Anhydrotuberosin
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)
JKBQWLWECJXFBS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OCC3C4C=C5C=CC(C)(C)OC5=CC=4OC=3C=2C=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
5
Aromatic Rings
3
Rotatable Bonds
0
Van der Waals Molecular Volume
274.10
Topological Polar Surface Area
55.97
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
5.17
Molar Refractivity
91.90
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Updated at
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