Structure Database (LMSD)
Common Name
Fisetin 7-rutinoside
Systematic Name
Synonyms
3D model of Fisetin 7-rutinoside
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)
ROKINGZIRKUMQG-LFYCGEEGSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-16-19(32)21(34)24(37)27(42-16)40-11-3-4-12-15(7-11)41-25(22(35)18(12)31)10-2-5-13(28)14(29)6-10/h2-7,9,16-17,19-21,23-24,26-30,32-37H,8H2,1H3/t9-,16+,17-,19+,20+,21-,23+,24+,26+,27+/m0/s1
SMILES (Click to copy)
C1(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)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
491.89
Topological Polar Surface Area
253.34
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
2.66
Molar Refractivity
144.25
Admin
Created at
-
Updated at
13th Sep 2021