Structure Database (LMSD)
Common Name
Kaempferol 3-sambubioside-7-glucoside
Systematic Name
Synonyms
3D model of Kaempferol 3-sambubioside-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)
ZLIBDUVXNWMLCR-SHXZUOBJSA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c33-7-16-20(39)23(42)26(45)31(49-16)47-12-5-13(36)18-15(6-12)48-27(10-1-3-11(35)4-2-10)28(22(18)41)51-32-29(24(43)21(40)17(8-34)50-32)52-30-25(44)19(38)14(37)9-46-30/h1-6,14,16-17,19-21,23-26,29-40,42-45H,7-9H2/t14-,16-,17-,19+,20-,21-,23+,24+,25-,26-,29-,30+,31-,32+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
609.98
Topological Polar Surface Area
334.56
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
20
logP
1.46
Molar Refractivity
175.41
Admin
Created at
-
Updated at
5th Nov 2021