Structure Database (LMSD)
Common Name
6-Hydroxyapigenin 7-glucuronosyl-(1->2)-glucuronide
Systematic Name
Synonyms
- Scutellarein 7-glucuronosyl-(1->2)-glucuronide
3D model of 6-Hydroxyapigenin 7-glucuronosyl-(1->2)-glucuronide
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)
IBLZNWWZRXJQAK-DBFWEQBMSA-N
InChi (Click to copy)
InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(14(30)15(13)31)42-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-28,30-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
512.98
Topological Polar Surface Area
307.71
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
1.53
Molar Refractivity
146.27
Admin
Created at
-
Updated at
25th Nov 2021