Structure Database (LMSD)
Common Name
Quercetin 3,7-dimethyl ether 3'-neohesperidoside
Systematic Name
Synonyms
3D model of Quercetin 3,7-dimethyl ether 3'-neohesperidoside
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)
JMYHMBLOVKCMOT-MDOITNLTSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-19(33)22(36)24(38)28(41-10)45-27-23(37)20(34)17(9-30)44-29(27)43-15-6-11(4-5-13(15)31)25-26(40-3)21(35)18-14(32)7-12(39-2)8-16(18)42-25/h4-8,10,17,19-20,22-24,27-34,36-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,27+,28-,29+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=1C1=C(OC)C(=O)C2C(O)=CC(OC)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
535.28
Topological Polar Surface Area
251.57
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
2.97
Molar Refractivity
155.69
Admin
Created at
-
Updated at
26th Oct 2021