Structure Database (LMSD)
Common Name
Kaempferol 3-(2''-ferulylglucoside)-7,4'-diglucoside
Systematic Name
Synonyms
3D model of Kaempferol 3-(2''-ferulylglucoside)-7,4'-diglucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
XDQCEAKLWIPMLQ-NGCLWCRHSA-N
InChi (Click to copy)
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)66-40-35(56)31(52)26(15-46)65-43(40)67-39-32(53)28-21(48)11-19(61-42-37(58)34(55)30(51)25(14-45)64-42)12-23(28)62-38(39)17-4-6-18(7-5-17)60-41-36(57)33(54)29(50)24(13-44)63-41/h2-12,24-26,29-31,33-37,40-48,50-52,54-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,37-,40-,41-,42-,43+/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=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(OC)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
67
Rings
7
Aromatic Rings
4
Rotatable Bonds
15
Van der Waals Molecular Volume
798.98
Topological Polar Surface Area
390.32
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
24
logP
2.73
Molar Refractivity
229.59
Admin
Created at
-
Updated at
1st Dec 2021