Dataset

Gardenin A

This MassBank record with Accession MSBNK-BS-BS003608 contains the MS2 mass spectrum of Gardenin A with the InChIkey MQBFFYQCZCKSBX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3
SMILES C(OC1=C(C(=C(C(=C1OC([H])([H])[H])OC([H])([H])[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])([H])([H])[H]
InChI Key MQBFFYQCZCKSBX-UHFFFAOYSA-N
Molecular Formula C21H22O9
Exact Mass 418.126 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-BS-BS003608
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:43.661836
MetadataModified 2024-01-11T12:35:43.808286
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL77705 ChEMBL
735266 eMolecules
261859 PubChem
14957355 PubChem: Thomson Pharma
21187-73-5 ACToR
24J0W87Z43 FDA SRS
SCHEMBL1764114 SureChEMBL
60025330 NMRShiftDB
FUJVOV CCDC
J94.569B Nikkaji
153263 BindingDB
MCULE-6990234990 Mcule
LMPK12111493 LipidMaps
ZINC000001615112 ZINC
DTXSID30175417 EPA CompTox Dashboard
CB9195413 ChemicalBook
The data in this table is sourced from UniChem at EBI.