Structure Database (LMSD)
Common Name
Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside
Systematic Name
Synonyms
3D model of Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside
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)
DQCLINUMJUZKAR-KTFYOARCSA-N
InChi (Click to copy)
InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t17-,18-,19-,21-,22-,23+,25+,26+,27+,28-,29-,32-,33-,34+,35+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
6
Aromatic Rings
3
Rotatable Bonds
12
Van der Waals Molecular Volume
676.82
Topological Polar Surface Area
360.86
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
1.67
Molar Refractivity
191.48
Admin
Created at
-
Updated at
7th Jan 2022