Dataset

Genistin

This MassBank record with Accession MSBNK-BS-BS003061 contains the MS2 mass spectrum of Genistin with the InChIkey ZCOLJUOHXJRHDI-CMWLGVBASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
InChI Key ZCOLJUOHXJRHDI-CMWLGVBASA-N
Molecular Formula C21H20O10
Exact Mass 432.106 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-BS003061
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:26.161065
MetadataModified 2024-01-11T12:34:26.334845
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL486625 ChEMBL
27514 ChEBI
C09126 KEGG Ligand
514317 eMolecules
60023801 NMRShiftDB
PD019230 ProbesDrugs
56418630 PubChem: Thomson Pharma
529-59-9 ACToR
1POG3SCN5T FDA SRS
17636 Brenda
24603 Brenda
11129 Brenda
34688 Brenda
4889 Brenda
123774 Brenda
30738 Brenda
49081 Brenda
123776 Brenda
CB9769395 ChemicalBook
225554 Brenda
50025609 BindingDB
SCHEMBL62148 SureChEMBL
5281377 PubChem
248535 Brenda
248525 Brenda
J40.719D Nikkaji
MolPort-001-740-608 MolPort
229471 Brenda
ZINC000004097913 ZINC
MCULE-3462482152 Mcule
LMPK12050166 LipidMaps
HY-N0595 MedChemExpress
DTXSID3022324 EPA CompTox Dashboard
229470 Brenda
The data in this table is sourced from UniChem at EBI.