Structure Database (LMSD)
Common Name
Isovitexin 7,2''-di-O-glucoside
Systematic Name
Synonyms
3D model of Isovitexin 7,2''-di-O-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)
HCMCYDZSIBHFMM-QPCXLFDESA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-7-16-23(41)27(45)31(53-33-29(47)26(44)22(40)18(9-36)52-33)30(49-16)20-15(50-32-28(46)25(43)21(39)17(8-35)51-32)6-14-19(24(20)42)12(38)5-13(48-14)10-1-3-11(37)4-2-10/h1-6,16-18,21-23,25-37,39-47H,7-9H2/t16-,17-,18-,21-,22-,23-,25+,26+,27+,28-,29-,30+,31-,32-,33+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(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
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
627.28
Topological Polar Surface Area
345.56
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
20
logP
1.15
Molar Refractivity
179.74
Admin
Created at
-
Updated at
7th Oct 2021