Dataset

Isoquercetin

This MassBank record with Accession MSBNK-BGC_Munich-RP017101 contains the MS2 mass spectrum of Isoquercetin with the InChIkey OVSQVDMCBVZWGM-QSOFNFLRSA-N.

Chemical Info

molecular Image
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 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Molecular Formula C21H20O12
Exact Mass 464.096 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP017101
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:31:39.465841
MetadataModified 2025-02-09T08:46:54.194550
MetadataPublished 2017-10-24
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL250450 ChEMBL
12015418 PubChem: Drugs of the Future
C05623 KEGG Ligand
SAM001246767 NIH Clinical Collection
HW2 PDBe
60005881 NMRShiftDB
LMPK12112086 LipidMaps
ISOQUERCETIN clinicaltrials
ISOQUERCITRIN clinicaltrials
249134 Brenda
153265 BindingDB
MCULE-2852848721 Mcule
J263.910F Nikkaji
249131 Brenda
HY-N1445 MedChemExpress
17635 Brenda
SCHEMBL181306 SureChEMBL
68352 ChEBI
66051 Brenda
5785 Brenda
56778 Brenda
60676 Brenda
66580 Brenda
4048 Brenda
15801 Brenda
4984 Brenda
HMDB0037362 Human Metabolome Database
CB6419347 ChemicalBook
CB9419348 ChemicalBook
ZINC000004096845 ZINC
MTBLC68352 Metabolights
DB12665 DrugBank
56650 Brenda
5280804 PubChem
PD002964 ProbesDrugs
259767 Brenda
14809282 PubChem: Thomson Pharma
LSM-5818 LINCS
14858306 PubChem: Thomson Pharma
6HN2PC637T FDA SRS
485752 eMolecules
The data in this table is sourced from UniChem at EBI.