Structure Database (LMSD)
Common Name
6-C-Glucosylkaempferol 3-O-glucoside
Systematic Name
Synonyms
3D model of 6-C-Glucosylkaempferol 3-O-glucoside
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)
VHTOMBVVQFERBF-BOYIJROHSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-6-12-16(32)20(36)22(38)25(41-12)14-10(31)5-11-15(18(14)34)19(35)26(24(40-11)8-1-3-9(30)4-2-8)43-27-23(39)21(37)17(33)13(7-29)42-27/h1-5,12-13,16-17,20-23,25,27-34,36-39H,6-7H2/t12-,13-,16-,17-,20+,21+,22-,23-,25+,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1
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
284.57
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
1.32
Molar Refractivity
145.73
Admin
Created at
-
Updated at
22nd Dec 2021