Structure Database (LMSD)
Common Name
Isovitexin 7-O-arabinoside 2''-O-glucoside
Systematic Name
Synonyms
3D model of Isovitexin 7-O-arabinoside 2''-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)
BICGASJNMVSQHP-XBTFOXLGSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-32-28(45)25(42)22(39)18(8-34)50-32)29(48-17)20-16(49-31-27(44)21(38)13(37)9-46-31)6-15-19(24(20)41)12(36)5-14(47-15)10-1-3-11(35)4-2-10/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2/t13-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32-/m0/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)CO3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
6
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
601.19
Topological Polar Surface Area
325.33
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
19
logP
1.51
Molar Refractivity
173.23
Admin
Created at
-
Updated at
7th Oct 2021