Structure Database (LMSD)
Common Name
Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)
Systematic Name
Synonyms
3D model of Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)
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)
XOYKGTADBOSUQR-CSPQTVJESA-N
InChi (Click to copy)
InChI=1S/C43H48O23/c1-16-29(50)33(54)36(57)41(59-16)66-40-35(56)31(52)26(15-45)63-43(40)65-38-32(53)28-22(48)12-20(13-24(28)61-37(38)18-5-7-19(46)8-6-18)60-42-39(34(55)30(51)25(14-44)62-42)64-27(49)10-4-17-3-9-21(47)23(11-17)58-2/h3-13,16,25-26,29-31,33-36,39-48,50-52,54-57H,14-15H2,1-2H3/b10-4+/t16-,25+,26+,29-,30+,31+,33+,34-,35-,36+,39+,40+,41-,42+,43-/m0/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=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](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1)(/C=C/C1C=CC(O)=C(OC)C=1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
7
Aromatic Rings
4
Rotatable Bonds
14
Van der Waals Molecular Volume
790.19
Topological Polar Surface Area
370.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
23
logP
3.82
Molar Refractivity
227.60
Admin
Created at
-
Updated at
26th Oct 2021