Structure Database (LMSD)

Common Name
Quercetin 4'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112229
Formula
C21H18O13
Exact Mass
Calculate m/z
478.074745
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
OUQZCILJSVDJFB-JENRNSKYSA-N
InChi (Click to copy)
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

CHEBI ID
191433
METABOLOMICS ID
FL5FACGS0064
PubChem CID
57331045

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 380.23
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 1.89
Molar Refractivity 112.19

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Created at
-
Updated at
3rd Nov 2021