Dataset

Isoquercitrin

This MassBank record with Accession MSBNK-Fiocruz-FIO00163 contains the MS2 mass spectrum of Isoquercitrin 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 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Molecular Formula C21H20O12
Exact Mass 464.095 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-FIO00163
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:44.434940
MetadataModified 2024-01-11T16:35:44.614873
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
249131 Brenda
68352 ChEBI
249134 Brenda
SCHEMBL181306 SureChEMBL
J263.910F Nikkaji
5280804 PubChem
PD002964 ProbesDrugs
259767 Brenda
14809282 PubChem: Thomson Pharma
LSM-5818 LINCS
14858306 PubChem: Thomson Pharma
6HN2PC637T FDA SRS
ISOQUERCITRIN clinicaltrials
HY-N1445 MedChemExpress
153265 BindingDB
MCULE-2852848721 Mcule
ISOQUERCETIN clinicaltrials
HW2 PDBe
60005881 NMRShiftDB
LMPK12112086 LipidMaps
ZINC000004096845 ZINC
17635 Brenda
MTBLC68352 Metabolights
56778 Brenda
60676 Brenda
DB12665 DrugBank
56650 Brenda
66051 Brenda
5785 Brenda
66580 Brenda
4048 Brenda
4984 Brenda
15801 Brenda
HMDB0037362 Human Metabolome Database
CB9419348 ChemicalBook
CB6419347 ChemicalBook
CHEMBL250450 ChEMBL
12015418 PubChem: Drugs of the Future
C05623 KEGG Ligand
SAM001246767 NIH Clinical Collection
485752 eMolecules
The data in this table is sourced from UniChem at EBI.