Structure Database (LMSD)
Common Name
Quercetin 3-(6''-(E)-p-coumaroylsophoroside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Quercetin 3-(6''-(E)-p-coumaroylsophoroside)-7-rhamnoside
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)
YYBUGTDXSVDSBB-WBHBZCBISA-N
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-28(49)32(53)35(56)40(59-15)60-19-11-22(47)27-23(12-19)61-37(17-5-8-20(45)21(46)10-17)38(31(27)52)64-42-39(65-41-36(57)33(54)29(50)24(13-43)62-41)34(55)30(51)25(63-42)14-58-26(48)9-4-16-2-6-18(44)7-3-16/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32+,33-,34-,35+,36+,39+,40-,41-,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
7
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
772.89
Topological Polar Surface Area
381.09
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
23
logP
3.52
Molar Refractivity
222.71
Admin
Created at
-
Updated at
10th Dec 2021