Structure Database (LMSD)
Common Name
Isovitexin 7-O-xyloside 2''-O-arabinoside
Systematic Name
Synonyms
3D model of Isovitexin 7-O-xyloside 2''-O-arabinoside
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)
HCYGJWWAIIJCRR-PJUFZTLOSA-N
InChi (Click to copy)
InChI=1S/C31H36O18/c32-7-18-23(39)25(41)29(49-31-27(43)22(38)14(36)9-45-31)28(47-18)20-17(48-30-26(42)21(37)13(35)8-44-30)6-16-19(24(20)40)12(34)5-15(46-16)10-1-3-11(33)4-2-10/h1-6,13-14,18,21-23,25-33,35-43H,7-9H2/t13-,14+,18-,21+,22+,23-,25+,26-,27-,28+,29-,30+,31+/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)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
6
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
575.10
Topological Polar Surface Area
305.10
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
18
logP
1.86
Molar Refractivity
166.71
Admin
Created at
-
Updated at
7th Oct 2021