Dataset

Taxifolin (3,3',4',5,7-pentahydroxylflavanone); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003045 contains the MS2 mass spectrum of Taxifolin (3,3',4',5,7-pentahydroxylflavanone) with the InChIkey CXQWRCVTCMQVQX-LSDHHAIUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
SMILES C1(=C(C(=C(C(=C1[C@]2([H])[C@]([H])(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[H])[H])[H]
InChI Key CXQWRCVTCMQVQX-LSDHHAIUSA-N
Molecular Formula C15H12O7
Exact Mass 304.058 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-BS003045
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    23212 Brenda
    19823 Brenda
    57431 Brenda
    88156 Brenda
    57491 Brenda
    56438 Brenda
    3233 Brenda
    17948 Rhea
    CB0402424 ChemicalBook
    CB7402423 ChemicalBook
    ZINC000100018343 ZINC
    MTBLC17948 Metabolights
    68720 Brenda
    SCHEMBL39786 SureChEMBL
    MCULE-2394173874 Mcule
    MCULE-2692728789 Mcule
    439533 PubChem
    60022338 NMRShiftDB
    PD002853 ProbesDrugs
    9SOB9E3987 FDA SRS
    LSM-5990 LINCS
    49840180 PubChem: Thomson Pharma
    530749 eMolecules
    CHEMBL66 ChEMBL
    DB02224 DrugBank
    C01617 KEGG Ligand
    DQH PDBe
    17948 ChEBI
    SAM001246778 NIH Clinical Collection
    J90.394I Nikkaji
    LMPK12140721 LipidMaps
    212435 BindingDB
    HMDB0303943 Human Metabolome Database
    DTXSID8022450 EPA CompTox Dashboard
    HY-N0136 MedChemExpress
    EAS93SC1VS FDA SRS
    OKEFES CCDC
    CB3426348 ChemicalBook
    33019 Brenda
    The data in this table is sourced from UniChem at EBI.