Structure Database (LMSD)

Common Name
Quercetin 3-O-beta-(6''-O-E-p-coumaroylglucoside)-7-O-beta-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112163
Formula
C36H36O19
Exact Mass
Calculate m/z
772.185085
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VASHBWYFPVZWGX-ZTALYCNZSA-N
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-22-26(43)29(46)31(48)35(53-22)51-17-10-20(41)25-21(11-17)52-33(15-4-7-18(39)19(40)9-15)34(28(25)45)55-36-32(49)30(47)27(44)23(54-36)13-50-24(42)8-3-14-1-5-16(38)6-2-14/h1-11,22-23,26-27,29-32,35-41,43-44,46-49H,12-13H2/b8-3+/t22-,23-,26-,27-,29+,30+,31-,32-,35-,36+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4=CC=C(C=C4)O)=O)O3)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FACGL0078
PubChem CID
11968878

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 646.29
Topological Polar Surface Area 320.10
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.24
Molar Refractivity 188.93

Admin

Created at
-
Updated at
3rd Jan 2022