Structure Database (LMSD)
Common Name
Vitexin 4'-O-xyloside
Systematic Name
Synonyms
3D model of Vitexin 4'-O-xyloside
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)
QOHHHKYTTMTIHI-DVWWQNIHSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-16-20(33)21(34)22(35)25(40-16)18-12(29)5-11(28)17-13(30)6-15(39-24(17)18)9-1-3-10(4-2-9)38-26-23(36)19(32)14(31)8-37-26/h1-6,14,16,19-23,25-29,31-36H,7-8H2/t14-,16-,19+,20-,21+,22-,23-,25+,26+/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)C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
465.80
Topological Polar Surface Area
244.11
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
1.96
Molar Refractivity
137.54
Admin
Created at
-
Updated at
15th Oct 2021