Dataset

Puerarin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003335 contains the MS mass spectrum of Puerarin with the InChIkey HKEAFJYKMMKDOR-VPRICQMDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-N
Molecular Formula C21H20O9
Exact Mass 416.111 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-BS003335
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC8633 Metabolights
    HMDB0240265 Human Metabolome Database
    ZINC000004098745 ZINC
    21884 Brenda
    DB12290 DrugBank
    SCHEMBL8581666 SureChEMBL
    Z9W8997416 FDA SRS
    20218081 NMRShiftDB
    531159 eMolecules
    5281807 PubChem
    16307054 PubChem: Thomson Pharma
    PD019429 ProbesDrugs
    12015641 PubChem: Drugs of the Future
    CHEMBL486386 ChEMBL
    C10524 KEGG Ligand
    LMPK12050005 LipidMaps
    PUERARIN clinicaltrials
    NPI 031G clinicaltrials
    CADQUT CCDC
    8633 ChEBI
    J16.365A Nikkaji
    HY-N0145 MedChemExpress
    50129558 BindingDB
    The data in this table is sourced from UniChem at EBI.