Dataset

Bergenin

This MassBank record with Accession MSBNK-RIKEN-PR303548 contains the MS2 mass spectrum of Bergenin with the InChIkey YWJXCIXBAKGUKZ-HJJNZUOJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
SMILES COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3C2=C1O
InChI Key YWJXCIXBAKGUKZ-HJJNZUOJSA-N
Molecular Formula C14H16O9
Exact Mass 328.273 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303548
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:08:32.386753
MetadataModified 2025-02-09T18:33:45.243896
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD001569 ProbesDrugs
60023985 NMRShiftDB
66065 PubChem
16086732 PubChem: Thomson Pharma
108032-11-7 ACToR
L84RBE4IDC FDA SRS
1936067 eMolecules
ZINC000004046820 ZINC
CB1771811 ChemicalBook
MTBLC69499 Metabolights
MCULE-6446812002 Mcule
SCHEMBL893721 SureChEMBL
CHEMBL273019 ChEMBL
C09919 KEGG Ligand
HY-N0017 MedChemExpress
69499 ChEBI
MCULE-4906787678 Mcule
50349518 BindingDB
J475.124H Nikkaji
BIBGUQ CCDC
DTXSID4048141 EPA CompTox Dashboard
Bergenin-(Cuscutin) Selleck
The data in this table is sourced from UniChem at EBI.