Dataset

Liquiritin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303639 contains the MS2 mass spectrum of Liquiritin with the InChIkey DEMKZLAVQYISIA-ZRWXNEIDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
SMILES OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key DEMKZLAVQYISIA-ZRWXNEIDSA-N
Molecular Formula C21H22O9
Exact Mass 418.398 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-RIKEN-PR303639
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MetadataPublished 2019-03-28
Related Molecule
  • (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL511995 ChEMBL
    C16989 KEGG Ligand
    80845 ChEBI
    J22.605J Nikkaji
    50479044 BindingDB
    DTXSID40203619 EPA CompTox Dashboard
    HY-N0376 MedChemExpress
    MTBLC80845 Metabolights
    ZINC000008829785 ZINC
    77985 Brenda
    CB3506987 ChemicalBook
    15080767 PubChem: Thomson Pharma
    503737 PubChem
    60022848 NMRShiftDB
    100483-53-2 ACToR
    T0O79T74CD FDA SRS
    551-15-5 ACToR
    PD087251 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.