Structure Database (LMSD)
Common Name
Quercetagetin 7-(6''-(E)-caffeoylglucoside)
Systematic Name
Synonyms
- 6-Hydroxyquercetin 7-(6''-(E)-caffeoylglucoside)
3D model of Quercetagetin 7-(6''-(E)-caffeoylglucoside)
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)
CPPNFWGIJSYTAL-VREZJPALSA-N
InChi (Click to copy)
InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(35)43-10-19-23(37)26(40)28(42)30(46-19)45-18-9-17-21(24(38)22(18)36)25(39)27(41)29(44-17)12-3-5-14(32)16(34)8-12/h1-9,19,23,26,28,30-34,36-38,40-42H,10H2/b6-2+/t19-,23-,26+,28-,30-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
5
Aromatic Rings
4
Rotatable Bonds
8
Van der Waals Molecular Volume
528.48
Topological Polar Surface Area
279.34
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
3.46
Molar Refractivity
156.48
Admin
Created at
-
Updated at
22nd Dec 2021