Dataset

isookanin-7-O-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302376 contains the MS2 mass spectrum of isookanin-7-O-glucoside with the InChIkey DGGOLFCPSUVVHX-RTHJTPBESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
SMILES OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key DGGOLFCPSUVVHX-RTHJTPBESA-N
Molecular Formula C21H22O11
Exact Mass 450.396 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-PR302376
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:19.830187
MetadataModified 2024-01-11T20:39:19.981289
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1405715 ChEMBL
101781 PubChem
CB7144422 ChemicalBook
HY-N7675 MedChemExpress
ZINC000013827634 ZINC
SCHEMBL2490125 SureChEMBL
J188.446H Nikkaji
577-38-8 ACToR
PD158163 ProbesDrugs
70056388 NMRShiftDB
The data in this table is sourced from UniChem at EBI.