Dataset

Quercetin-3-O-galactoside

This MassBank record with Accession MSBNK-RIKEN-PR302785 contains the MS2 mass spectrum of Quercetin-3-O-galactoside with the InChIkey OVSQVDMCBVZWGM-DTGCRPNFSA-N.

Chemical Info

InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
SMILES	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI Key	OVSQVDMCBVZWGM-DTGCRPNFSA-N
Molecular Formula	C21H20O12
Exact Mass	464.379 g/mol

Data and Resources

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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-PR302785
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:23:24.934660
MetadataModified	2025-02-09T18:32:12.244835
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL251254	ChEMBL
SAM001246776	NIH Clinical Collection
C10073	KEGG Ligand
12015313	PubChem: Drugs of the Future
429266	BindingDB
J12.400A	Nikkaji
MCULE-5363142212	Mcule
HY-N0452	MedChemExpress
15058548	PubChem: Thomson Pharma
5281643	PubChem
60021422	NMRShiftDB
LMPK12112041	LipidMaps
J6O	PDBe
8O1CR18L82	FDA SRS
LSM-5907	LINCS
PD002972	ProbesDrugs
531295	eMolecules
HMDB0030775	Human Metabolome Database
71872	Brenda
CB9240043	ChemicalBook
ZINC000003973253	ZINC
60669	Brenda
56625	Brenda
11743	Brenda
15941	Brenda
66582	Brenda
MTBLC67486	Metabolights
67486	ChEBI
SCHEMBL1250514	SureChEMBL
The data in this table is sourced from UniChem at EBI.