Dataset

Hyperoside

This MassBank record with Accession MSBNK-Fiocruz-FIO00157 contains the MS2 mass spectrum of Hyperoside with the InChIkey OVSQVDMCBVZWGM-DTGCRPNFSA-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-DTGCRPNFSA-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-FIO00157
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:42:50.520014
MetadataModified 2024-01-11T16:42:50.697918
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10073 KEGG Ligand
12015313 PubChem: Drugs of the Future
SAM001246776 NIH Clinical Collection
CHEMBL251254 ChEMBL
531295 eMolecules
67486 ChEBI
J12.400A Nikkaji
SCHEMBL1250514 SureChEMBL
15058548 PubChem: Thomson Pharma
5281643 PubChem
60021422 NMRShiftDB
LMPK12112041 LipidMaps
J6O PDBe
8O1CR18L82 FDA SRS
LSM-5907 LINCS
PD002972 ProbesDrugs
CB9240043 ChemicalBook
HMDB0030775 Human Metabolome Database
71872 Brenda
11743 Brenda
15941 Brenda
66582 Brenda
60669 Brenda
MTBLC67486 Metabolights
56625 Brenda
MCULE-5363142212 Mcule
HY-N0452 MedChemExpress
429266 BindingDB
ZINC000003973253 ZINC
The data in this table is sourced from UniChem at EBI.