Structure Database (LMSD)
Common Name
Quercetin 3,4'-dimethyl ether 7-alpha-L-Arabinofuranosyl-(1->6)-glucoside
Systematic Name
Synonyms
3D model of Quercetin 3,4'-dimethyl ether 7-alpha-L-Arabinofuranosyl-(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)
UPISBTVRUJGIRH-HNANJHLJSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1
SMILES (Click to copy)
C1C=C(OC)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](CO)O4)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
517.98
Topological Polar Surface Area
251.57
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
2.58
Molar Refractivity
151.07
Admin
Created at
-
Updated at
4th Jan 2022