Structure Database (LMSD)
Common Name
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)
Systematic Name
Synonyms
3D model of Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)
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)
WINFSIMEBFWGGD-KXWFOMFWSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-10(31)41-9-18-21(36)23(38)25(40)28(45-18)46-27-24(39)20(35)17(8-30)44-29(27)43-16-7-14(34)19-13(33)6-15(42-26(19)22(16)37)11-2-4-12(32)5-3-11/h2-7,17-18,20-21,23-25,27-30,32,34-40H,8-9H2,1H3/t17-,18-,20-,21-,23-,24+,25-,27-,28+,29-/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(C)=O)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
5
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
541.43
Topological Polar Surface Area
279.64
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
2.48
Molar Refractivity
155.70
Admin
Created at
-
Updated at
9th Jan 2022