Dataset

Beta-Peltatin; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82435 contains the MS mass spectrum of Beta-Peltatin with the InChIkey HLBPOYVRLSXWJJ-PDSMFRHLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1
SMILES COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
InChI Key HLBPOYVRLSXWJJ-PDSMFRHLSA-N
Molecular Formula C22H22O8
Exact Mass 414.131 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-BML82435
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000003871713 ZINC
    MTBLC74867 Metabolights
    SCHEMBL516627 SureChEMBL
    LSM-19963 LINCS
    60061238 NMRShiftDB
    92122 PubChem
    PD011677 ProbesDrugs
    74867 ChEBI
    518-29-6 ACToR
    CHEMBL97543 ChEMBL
    J6.583H Nikkaji
    DTXSID10199732 EPA CompTox Dashboard
    3U9W61G72Y FDA SRS
    The data in this table is sourced from UniChem at EBI.