Structure Database (LMSD)
Common Name
Kaempferol 3-glucosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-galactoside
Systematic Name
Synonyms
3D model of Kaempferol 3-glucosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-galactoside
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)
YUPYCKHOCPEDLM-DAUMXLPASA-N
InChi (Click to copy)
InChI=1S/C35H42O21/c1-11-29(51-12(2)37)32(56-34-26(46)24(44)21(41)18(9-36)53-34)28(48)33(50-11)49-10-19-22(42)25(45)27(47)35(54-19)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18-,19-,21-,22+,24+,25+,26-,27-,28-,29+,32+,33-,34+,35+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](OC(C)=O)[C@@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
668.03
Topological Polar Surface Area
340.63
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
21
logP
2.77
Molar Refractivity
189.48
Admin
Created at
-
Updated at
6th Jan 2022