Dataset

3',4',7-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003735 contains the MS2 mass spectrum of 3',4',7-Trihydroxyisoflavone with the InChIkey DDKGKOOLFLYZDL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
SMILES C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[H])O[H])[H])[H])[H])[H])O[H])O[H])[H])[H]
InChI Key DDKGKOOLFLYZDL-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.053 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-BS003735
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    47X PDBe
    CHEMBL13486 ChEMBL
    C14313 KEGG Ligand
    56865 Brenda
    CB6692799 ChemicalBook
    9985 Guide to Pharmacology
    225164 Brenda
    DTXSID3022451 EPA CompTox Dashboard
    T08Y239E7Y FDA SRS
    50095997 BindingDB
    ZINC000000391976 ZINC
    J91.438J Nikkaji
    LMPK12050055 LipidMaps
    15197342 PubChem: Thomson Pharma
    5284648 PubChem
    485-63-2 ACToR
    PD057176 ProbesDrugs
    60030489 NMRShiftDB
    532752 eMolecules
    HMDB0041655 Human Metabolome Database
    57807 Brenda
    23230 Brenda
    78348 Brenda
    MTBLC50399 Metabolights
    50399 ChEBI
    MCULE-7951276168 Mcule
    SCHEMBL73012 SureChEMBL
    The data in this table is sourced from UniChem at EBI.