Structure Database (LMSD)
Common Name
Quercetin 3-(4''-(E)-p-coumarylrobinobioside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Quercetin 3-(4''-(E)-p-coumarylrobinobioside)-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)
JQZWRFVZKRBLGP-SXBZMVAHSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-15-28(48)31(51)34(54)40(58-15)57-14-25-38(63-26(47)10-5-17-3-7-19(43)8-4-17)33(53)36(56)42(62-25)64-39-30(50)27-23(46)12-20(60-41-35(55)32(52)29(49)16(2)59-41)13-24(27)61-37(39)18-6-9-21(44)22(45)11-18/h3-13,15-16,25,28-29,31-36,38,40-46,48-49,51-56H,14H2,1-2H3/b10-5+/t15-,16-,25+,28-,29-,31+,32+,33+,34+,35+,36+,38-,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]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)OC(/C=C/C3C=CC(O)=CC=3)=O)CO[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
7
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
764.10
Topological Polar Surface Area
360.86
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
4.26
Molar Refractivity
220.81
Admin
Created at
-
Updated at
11th Nov 2021