Structure Database (LMSD)
Common Name
Quercetin 3-p-coumarylsophoroside-7-glucoside
Systematic Name
Synonyms
3D model of Quercetin 3-p-coumarylsophoroside-7-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)
DBYRCYCHEZRNKW-MDGSKLIASA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-4-7-19(47)20(48)9-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-3-15-1-5-17(46)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40-,41+,42+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
7
Aromatic Rings
4
Rotatable Bonds
14
Van der Waals Molecular Volume
781.68
Topological Polar Surface Area
401.32
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
24
logP
2.78
Molar Refractivity
224.61
Admin
Created at
-
Updated at
10th Dec 2021