Dataset

Daphnoretin; LC-APCI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81043 contains the MS mass spectrum of Daphnoretin with the InChIkey JRHMMVBOTXEHGJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
SMILES COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
InChI Key JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Molecular Formula C19H12O7
Exact Mass 352.058 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81043
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Author
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MetadataPublished 2016-01-19
Related Molecule
  • 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID00174250 EPA CompTox Dashboard
    HY-N0699 MedChemExpress
    50241949 BindingDB
    HEGGAC CCDC
    HMDB0250858 Human Metabolome Database
    J419.756I Nikkaji
    CB61390728 ChemicalBook
    C09216 KEGG Ligand
    CHEMBL508494 ChEMBL
    PD087647 ProbesDrugs
    15373806 PubChem: Thomson Pharma
    5281406 PubChem
    2034-69-7 ACToR
    4324 ChEBI
    60023219 NMRShiftDB
    4837788 eMolecules
    56376 Brenda
    1A7Q3KY3LH FDA SRS
    ZINC000000689683 ZINC
    MTBLC4324 Metabolights
    SCHEMBL13784417 SureChEMBL
    MCULE-9653901495 Mcule
    The data in this table is sourced from UniChem at EBI.