Dataset

Humulone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003096 contains the MS2 mass spectrum of Humulone with the InChIkey VMSLCPKYRPDHLN-OAQYLSRUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
SMILES CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI Key VMSLCPKYRPDHLN-OAQYLSRUSA-N
Molecular Formula C21H30O5
Exact Mass 362.209 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-BS003096
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC5769 Metabolights
    ZINC000100071914 ZINC
    CHEMBL3814665 ChEMBL
    SCHEMBL144835 SureChEMBL
    442911 PubChem
    15941240 PubChem: Thomson Pharma
    26472-41-3 ACToR
    23510-81-8 ACToR
    60023822 NMRShiftDB
    PD127787 ProbesDrugs
    5769 ChEBI
    J122.043H Nikkaji
    50177000 BindingDB
    CB3497674 ChemicalBook
    C10695 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.