Structure Database (LMSD)
Common Name
6-Methoxykaempferol 3-glucuronide
Systematic Name
Synonyms
3D model of 6-Methoxykaempferol 3-glucuronide
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)
SADAYGMLZASKCJ-NBHZVLNVSA-N
InChi (Click to copy)
InChI=1S/C22H20O13/c1-32-18-9(24)6-10-11(12(18)25)13(26)19(17(33-10)7-2-4-8(23)5-3-7)34-22-16(29)14(27)15(28)20(35-22)21(30)31/h2-6,14-16,20,22-25,27-29H,1H3,(H,30,31)/t14-,15-,16+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
397.53
Topological Polar Surface Area
218.65
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
2.19
Molar Refractivity
117.08
Admin
Created at
-
Updated at
3rd Nov 2021