Structure Database (LMSD)
Common Name
Isoscutellarein 7-allosyl-(1->2)-glucoside
Systematic Name
Synonyms
3D model of Isoscutellarein 7-allosyl-(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)
PTKNECMMKRDZEG-XRWVYELWSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-15-18(33)21(36)23(38)26(41-15)43-25-22(37)19(34)16(8-29)42-27(25)40-14-6-12(32)17-11(31)5-13(39-24(17)20(14)35)9-1-3-10(30)4-2-9/h1-6,15-16,18-19,21-23,25-30,32-38H,7-8H2/t15-,16-,18-,19-,21-,22+,23-,25-,26+,27-/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](CO)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
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
500.68
Topological Polar Surface Area
273.57
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
1.91
Molar Refractivity
146.15
Admin
Created at
-
Updated at
9th Jan 2022