Structure Database (LMSD)
Systematic Name
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
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)
QZRLCSNTKHSVAP-QJAHINBCSA-N
InChi (Click to copy)
InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17+,21-,23+/m0/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=CC=1C1=C(OC)C(=O)C2C(O)=C3OCOC3=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
5
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
402.47
Topological Polar Surface Area
200.79
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
13
logP
2.51
Molar Refractivity
119.87
Admin
Created at
-
Updated at
23rd Dec 2021