Structure Database (LMSD)
Common Name
Quercetin 3-(2'''-ferulylsambubioside)-7-glucoside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Quercetin 3-(2'''-ferulylsambubioside)-7-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)
JAZBWZUFPUBNJK-PTYFQBCNSA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c1-58-23-8-15(2-5-19(23)46)3-7-27(50)64-38-29(51)22(49)14-59-41(38)66-39-34(56)31(53)26(13-44)63-42(39)65-37-32(54)28-21(48)10-17(60-40-35(57)33(55)30(52)25(12-43)62-40)11-24(28)61-36(37)16-4-6-18(45)20(47)9-16/h2-11,22,25-26,29-31,33-35,38-49,51-53,55-57H,12-14H2,1H3/b7-3+/t22-,25-,26-,29+,30-,31-,33+,34+,35-,38-,39-,40-,41+,42+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
7
Aromatic Rings
4
Rotatable Bonds
14
Van der Waals Molecular Volume
781.68
Topological Polar Surface Area
390.32
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
24
logP
3.14
Molar Refractivity
224.64
Admin
Created at
-
Updated at
5th Nov 2021