Dataset

Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003039 contains the MS2 mass spectrum of Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone) with the InChIkey WUADCCWRTIWANL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
SMILES C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])[H])[H])[H])([H])([H])[H]
InChI Key WUADCCWRTIWANL-UHFFFAOYSA-N
Molecular Formula C16H12O5
Exact Mass 284.068 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-BS003039
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB15334 drugbank
    CHEBI:17574 chebi
    LMPK12050229 lipidmaps
    QSO rcsb_pdb
    CHEMBL131921 chembl
    29410271 surechembl
    61258 surechembl
    5280373 pubchem
    U13J6U390T fdasrs
    2829 gtopdb
    PD001613 probes_and_drugs
    IHAHIL CCDC
    105595 brenda
    1435 brenda
    185332 brenda
    HMDB0002338 hmdb
    Molport-000-424-557 molport
    9461 bindingdb
    The data in this table is sourced from UniChem at EBI.