Structure Database (LMSD)
Common Name
Kaempferol 3-(2G-glucosylrutinoside)
Systematic Name
Synonyms
- Kaempferol 3-(6'''-rhamnosyl-2'''-glucosyl-glucoside)
3D model of Kaempferol 3-(2G-glucosylrutinoside)
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)
VNLOLXSJMINBIS-CFRIXVKNSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
627.28
Topological Polar Surface Area
334.56
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
20
logP
2.20
Molar Refractivity
179.93
Admin
Created at
-
Updated at
25th Sep 2021