Dataset

Quercitrin

This MassBank record with Accession MSBNK-Fiocruz-FIO00579 contains the MS2 mass spectrum of Quercitrin with the InChIkey OXGUCUVFOIWWQJ-HQBVPOQASA-N.

Chemical Info

molecular Image
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 Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
InChI Key OXGUCUVFOIWWQJ-HQBVPOQASA-N
Molecular Formula C21H20O11
Exact Mass 448.101 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00579
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:20.584039
MetadataModified 2024-01-11T16:36:20.749032
MetadataPublished 2016-01-19
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.