Structure Database (LMSD)
Common Name
Fisetin 3,7-diglucoside
Systematic Name
Synonyms
3D model of Fisetin 3,7-diglucoside
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)
YMKIHDQEKFQFEP-TUTGZWPLSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-15-18(33)20(35)22(37)26(41-15)39-10-2-3-11-14(6-10)40-24(9-1-4-12(30)13(31)5-9)25(17(11)32)43-27-23(38)21(36)19(34)16(8-29)42-27/h1-6,15-16,18-23,26-31,33-38H,7-8H2/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
500.68
Topological Polar Surface Area
273.57
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
1.56
Molar Refractivity
146.25
Admin
Created at
-
Updated at
1st Dec 2021