Dataset

Quercitrin

This MassBank record with Accession MSBNK-BS-BS003204 contains the MS mass spectrum of Quercitrin with the InChIkey OXGUCUVFOIWWQJ-HQBVPOQASA-N.

InChI	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
SMILES	C(C1(C(C(C(C(O1)(OC2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])C4=C(C(=C(C(=C4[H])[H])O[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key	OXGUCUVFOIWWQJ-HQBVPOQASA-N
Molecular Formula	C21H20O11
Exact Mass	448.101 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003204
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:10.267796
MetadataModified	2024-01-11T12:33:10.439121
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000004175638	ZINC
DTXSID50200230	EPA CompTox Dashboard
232574	Brenda
254995	Brenda
SOWKUL	CCDC
MCULE-7562123660	Mcule
50056315	BindingDB
J1.578D	Nikkaji
HY-N0418	MedChemExpress
12015661	PubChem: Drugs of the Future
C01750	KEGG Ligand
CHEMBL82242	ChEMBL
17558	ChEBI
15129887	PubChem: Thomson Pharma
2Y8906LC5P	FDA SRS
PD043877	ProbesDrugs
60021620	NMRShiftDB
5280459	PubChem
QCT	PDBe
94892	Brenda
126474	Brenda
CB9300080	ChemicalBook
HMDB0033751	Human Metabolome Database
147258	Brenda
123577	Brenda
72192	Brenda
1936	Brenda
MTBLC17558	Metabolights
SCHEMBL147092	SureChEMBL
531297	eMolecules
The data in this table is sourced from UniChem at EBI.