Structure Database (LMSD)
Common Name
Pratensein
Systematic Name
5,7,3'-Trihydroxy-4'-methoxyisoflavone
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Pratensein
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)
FPIOBTBNRZPWJW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3=CC=C(OC)C(O)=C3)C(=O)C=2C(O)=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
3
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
247.20
Topological Polar Surface Area
100.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
3.49
Molar Refractivity
79.57
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Updated at
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