Dataset

Quercetin-3-O-glucuronide

This MassBank record with Accession MSBNK-RIKEN-PR306704 contains the MS2 mass spectrum of Quercetin-3-O-glucuronide with the InChIkey DUBCCGAQYVUYEU-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
SMILES OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O
InChI Key DUBCCGAQYVUYEU-UHFFFAOYSA-N
Molecular Formula C21H18O13
Exact Mass 478.362 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR306704
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:21.800481
MetadataModified 2024-01-11T20:43:21.966848
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL3733460 SureChEMBL
PD057015 ProbesDrugs
57271467 PubChem: Thomson Pharma
12004528 PubChem
60022927 NMRShiftDB
HMDB0029212 Human Metabolome Database
CHEMBL1506682 ChEMBL
The data in this table is sourced from UniChem at EBI.