Structure Database (LMSD)
Common Name
Vitexin 4'-O-glucoside-2''-O-rhamnoside
Systematic Name
Synonyms
3D model of Vitexin 4'-O-glucoside-2''-O-rhamnoside
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)
LJDOSKINEPZMJE-LYEPPQFFSA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)50-30(31)20-14(37)6-13(36)19-15(38)7-16(49-29(19)20)11-2-4-12(5-3-11)48-33-28(46)25(43)22(40)18(9-35)51-33/h2-7,10,17-18,21-28,30-37,39-46H,8-9H2,1H3/t10-,17+,18+,21-,22+,23+,24+,25-,26-,27+,28+,30-,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
618.49
Topological Polar Surface Area
325.33
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
19
logP
1.90
Molar Refractivity
177.84
Admin
Created at
-
Updated at
15th Oct 2021