Structure Database (LMSD)
Common Name
Vitexin 2''-acetate
Systematic Name
Synonyms
3D model of Vitexin 2''-acetate
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)
VTAJPRWLLGFCBK-MMAASCIUSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-9(25)32-23-20(31)19(30)16(8-24)34-22(23)18-13(28)6-12(27)17-14(29)7-15(33-21(17)18)10-2-4-11(26)5-3-10/h2-7,16,19-20,22-24,26-28,30-31H,8H2,1H3/t16-,19-,20+,22+,23-/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
397.25
Topological Polar Surface Area
189.19
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
2.99
Molar Refractivity
117.83
Admin
Created at
-
Updated at
15th Oct 2021