Structure Database (LMSD)
Common Name
Equol
Systematic Name
7,4'-Dihydroxyisoflavan
Synonyms
3D model of Equol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
ADFCQWZHKCXPAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(O)=CC=3)COC=2C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Wikipedia
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
3
Aromatic Rings
2
Rotatable Bonds
1
Van der Waals Molecular Volume
219.71
Topological Polar Surface Area
51.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.10
Molar Refractivity
68.64
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Updated at
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