Structure Database (LMSD)
Common Name
Quercetin 3-glucuronide-7-rutinoside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Quercetin 3-glucuronide-7-rutinoside
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)
KEMVXZFKRXUWEW-AJYXMAAKSA-N
InChi (Click to copy)
InChI=1S/C33H38O22/c1-8-17(37)20(40)24(44)31(50-8)49-7-15-18(38)21(41)25(45)32(53-15)51-10-5-13(36)16-14(6-10)52-27(9-2-3-11(34)12(35)4-9)28(19(16)39)54-33-26(46)22(42)23(43)29(55-33)30(47)48/h2-6,8,15,17-18,20-26,29,31-38,40-46H,7H2,1H3,(H,47,48)/t8-,15+,17-,18+,20+,21-,22-,23-,24+,25+,26+,29-,31+,32+,33+/m0/s1
SMILES (Click to copy)
C1(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)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
642.22
Topological Polar Surface Area
371.86
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
22
logP
1.36
Molar Refractivity
181.75
Admin
Created at
-
Updated at
13th Sep 2021