Structure Database (LMSD)
Common Name
Kaempferol 3-[2'''-(E)-ferulylsophoroside]-7-glucoside
Systematic Name
Synonyms
3D model of Kaempferol 3-[2'''-(E)-ferulylsophoroside]-7-glucoside
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)
QHJVKUDIQWLPMG-PHSRRZOTSA-N
InChi (Click to copy)
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,39-,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)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[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
3.08
Molar Refractivity
229.50
Admin
Created at
-
Updated at
10th Dec 2021