Structure Database (LMSD)
Common Name
Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
Systematic Name
Synonyms
3D model of Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
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)
IYWSDKILEAGLBX-YTUFKZFNSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/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](COC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)=O)O4)[C@H](O)[C@@H](O)[C@H](C)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
64
Rings
7
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
764.10
Topological Polar Surface Area
360.86
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
3.82
Molar Refractivity
221.04
Admin
Created at
-
Updated at
7th Jan 2022