Structure Database (LMSD)
Common Name
6-Hydroxyapigenin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
Systematic Name
Synonyms
- Scutellarein 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]
3D model of 6-Hydroxyapigenin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
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)
UVSMDMAXSKHOQT-YSZVFLQTSA-N
InChi (Click to copy)
InChI=1S/C27H28O15/c1-27(38,8-18(30)31)9-19(32)39-10-17-22(34)24(36)25(37)26(42-17)41-16-7-15-20(23(35)21(16)33)13(29)6-14(40-15)11-2-4-12(28)5-3-11/h2-7,17,22,24-26,28,33-38H,8-10H2,1H3,(H,30,31)/t17-,22-,24+,25-,26-,27?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
498.97
Topological Polar Surface Area
255.95
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
2.83
Molar Refractivity
142.35
Admin
Created at
-
Updated at
5th Jan 2022