Structure Database (LMSD)
Common Name
Kaempferol 3-glucoside-7-p-coumarylglucoside
Systematic Name
Synonyms
3D model of Kaempferol 3-glucoside-7-p-coumarylglucoside
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)
OJTWEIFHVWJUKP-HWPGJSKQSA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-22-26(42)29(45)32(48)36(52-22)54-34-28(44)25-20(40)11-19(12-21(25)51-33(34)16-4-8-18(39)9-5-16)50-35-31(47)30(46)27(43)23(53-35)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30+,31-,32-,35-,36+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=CC(O)=CC=3)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
6
Aromatic Rings
4
Rotatable Bonds
11
Van der Waals Molecular Volume
637.50
Topological Polar Surface Area
299.87
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
3.53
Molar Refractivity
187.26
Admin
Created at
-
Updated at
5th Jan 2022