Structure Database (LMSD)
Common Name
Robinetin 3-rutinoside
Systematic Name
3,7,3',4',5'-Pentahydroxyflavone 3-rutinoside
Synonyms
- 5-Deoxymyricetin 3-rutinoside
3D model of Robinetin 3-rutinoside
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)
CNUZFVYPYQSMRV-BAPIONARSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-15-19(34)21(36)23(38)27(42-15)43-25-17(32)11-3-2-10(28)6-14(11)41-24(25)9-4-12(29)18(33)13(30)5-9/h2-6,8,15-16,19-23,26-31,33-38H,7H2,1H3/t8-,15+,16-,19+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C=CC(O)=CC=2O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
500.68
Topological Polar Surface Area
273.57
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
2.36
Molar Refractivity
145.91
Admin
Created at
-
Updated at
24th Sep 2021