Structure Database (LMSD)
Common Name
Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside
Systematic Name
Synonyms
3D model of Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-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)
OILJXSBGQQNYAQ-MJCHJMPDSA-N
InChi (Click to copy)
InChI=1S/C31H34O18/c1-10-26(45-11(2)32)29(46-12(3)33)25(42)30(44-10)43-9-19-21(38)23(40)24(41)31(48-19)49-28-22(39)20-17(37)7-14(34)8-18(20)47-27(28)13-4-5-15(35)16(36)6-13/h4-8,10,19,21,23-26,29-31,34-38,40-42H,9H2,1-3H3/t10-,19+,21+,23-,24+,25+,26-,29-,30+,31-/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](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
582.18
Topological Polar Surface Area
285.71
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
18
logP
3.50
Molar Refractivity
165.01
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Created at
-
Updated at
4th Jan 2022