Structure Database (LMSD)

Common Name
Quercetin 3-glucosyl-(1->2)-galactoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112247
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
Status
Active
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)
MSUZWPXKWROYDK-ULPOSSGFSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16-,17-,19-,20-,21+,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0082
PubChem CID
12960455

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 375.02
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 0.81
Molar Refractivity 183.60

Admin

Created at
-
Updated at
4th Jan 2022