Structure Database (LMSD)
Systematic Name
5-Hydroxy-7,4'-dimethoxyflavone 6,8-di-C-arabinopyranoside
Synonyms
3D model of
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)
TYUPOCDEQAAAMI-MTJCVMJLSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-36-11-5-3-10(4-6-11)15-7-12(28)16-21(33)17(26-22(34)19(31)13(29)8-38-26)24(37-2)18(25(16)40-15)27-23(35)20(32)14(30)9-39-27/h3-7,13-14,19-20,22-23,26-27,29-35H,8-9H2,1-2H3/t13-,14-,19-,20-,22+,23+,26-,27-/m0/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
474.31
Topological Polar Surface Area
212.88
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
2.68
Molar Refractivity
140.28
Admin
Created at
-
Updated at
23rd Dec 2021