Structure Database (LMSD)
Common Name
Quercetin 3-alloside
Systematic Name
Synonyms
3D model of Quercetin 3-alloside
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)
OVSQVDMCBVZWGM-IDRAQACASA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17-,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
1
Aromatic Rings
1
Rotatable Bonds
8
Van der Waals Molecular Volume
269.68
Topological Polar Surface Area
107.97
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
2.29
Molar Refractivity
71.49
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Updated at
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