Structure Database (LMSD)
Common Name
8-Hydroxyapigenin 8-(2''-sulfatoglucuronide)
Systematic Name
Synonyms
3D model of 8-Hydroxyapigenin 8-(2''-sulfatoglucuronide)
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)
YXRZGHMJJBESFR-OSEOCOMQSA-N
InChi (Click to copy)
InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-19(36-37(30,31)32)15(27)14(26)18(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,18-,19+,21+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](OS(=O)(O)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
416.32
Topological Polar Surface Area
252.79
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
3.26
Molar Refractivity
120.85
Admin
Created at
-
Updated at
25th Nov 2021