Structure Database (LMSD)
Common Name
Phloretin 3',5'-Di-C-glucoside
Systematic Name
Synonyms
3D model of Phloretin 3',5'-Di-C-glucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
WAWHTTXPRUWFCZ-DBGLWBBTSA-N
InChi (Click to copy)
InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
517.79
Topological Polar Surface Area
282.43
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
15
logP
0.22
Molar Refractivity
142.71
Admin
Created at
-
Updated at
13th Oct 2021