Dataset

Xanthohumol; LC-ESI-QTOF; MS

This MassBank record with Accession MSBNK-BS-BS003121 contains the MS mass spectrum of Xanthohumol with the InChIkey ORXQGKIUCDPEAJ-YRNVUSSQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
SMILES CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
InChI Key ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Molecular Formula C21H22O5
Exact Mass 354.147 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-BS003121
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL253896 ChEMBL
    85197640 PubChem: Drugs of the Future
    C16417 KEGG Ligand
    XANTHOHUMOL clinicaltrials
    LSM-43235 LINCS
    MCULE-7307777782 Mcule
    50384998 BindingDB
    J17.881K Nikkaji
    J1.438.271B Nikkaji
    FARQOF CCDC
    LMPK12120294 LipidMaps
    DB15359 DrugBank
    639665 PubChem
    66331 ChEBI
    PD018575 ProbesDrugs
    T4467YT1NT FDA SRS
    SCHEMBL143683 SureChEMBL
    6754-58-1 ACToR
    14876423 PubChem: Thomson Pharma
    26757710 eMolecules
    10020354 NMRShiftDB
    MTBLC66331 Metabolights
    DTXSID00893171 EPA CompTox Dashboard
    HMDB0037479 Human Metabolome Database
    14743 Brenda
    CB5128899 ChemicalBook
    ZINC000005158937 ZINC
    The data in this table is sourced from UniChem at EBI.