Structure Database (LMSD)
Common Name
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)
Systematic Name
Synonyms
3D model of Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Biological Context
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
PWOFHOJJMWJGLT-YMRZOMLSSA-N
InChi (Click to copy)
InChI=1S/C31H34O18/c1-11(32)43-9-19-22(37)25(40)27(42)30(47-19)49-29-26(41)23(38)20(10-44-12(2)33)48-31(29)46-18-8-16(36)21-15(35)7-17(45-28(21)24(18)39)13-3-5-14(34)6-4-13/h3-8,19-20,22-23,25-27,29-31,34,36-42H,9-10H2,1-2H3/t19-,20-,22-,23-,25-,26+,27-,29-,30+,31-/m1/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](COC(=O)C)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C(O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
5
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
582.18
Topological Polar Surface Area
285.71
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
18
logP
3.05
Molar Refractivity
165.25
Admin
Created at
-
Updated at
9th Jan 2022