Structure Database (LMSD)
Common Name
Quercetin 3-rutinoside-7-(6''-benzoylglucoside)
Systematic Name
Synonyms
3D model of Quercetin 3-rutinoside-7-(6''-benzoylglucoside)
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)
YSNYMPOATIYVGO-NBKOQQRHSA-N
InChi (Click to copy)
InChI=1S/C40H44O22/c1-14-25(44)29(48)32(51)38(57-14)56-13-23-27(46)31(50)34(53)40(61-23)62-36-28(47)24-20(43)10-17(11-21(24)59-35(36)16-7-8-18(41)19(42)9-16)58-39-33(52)30(49)26(45)22(60-39)12-55-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-34,38-46,48-53H,12-13H2,1H3/t14-,22+,23+,25-,26+,27+,29+,30-,31-,32+,33+,34+,38+,39+,40-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C4C=CC=CC=4)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
7
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
732.14
Topological Polar Surface Area
360.86
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
3.42
Molar Refractivity
211.33
Admin
Created at
-
Updated at
24th Sep 2021