Structure Database (LMSD)
Common Name
Santal
Systematic Name
5,3',4'-Trihydroxy-7-methoxyisoflavone
Synonyms
3D model of Santal
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/
Pterocarpus santalinus
(#1071199)
Magnoliopsida
(#3398)
Über Santal, Pterocarpin und Homo-pterocarpin, die farblosen Begleiter des Santalins (II. Mitteil.),
Berichte der deutschen chemischen Gesellschaft, 1935
Berichte der deutschen chemischen Gesellschaft, 1935
String Representations
InChiKey (Click to copy)
OEYQBKYISMRWQB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(O)=C(O)C=3)C(=O)C=2C(O)=C1
Other Databases
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
Admin
Created at
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Updated at
16th Nov 2021