Dataset

Plumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00795 contains the MS2 mass spectrum of Plumericin with the InChIkey VFXXNAVZODKBIW-JKXVGBJFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1
SMILES COC(=O)C(=C4)[C@@]([H])(C=3)[C@]([H])([C@]([H])(O4)1)[C@](C3)(O2)[C@]([H])(C(=CC)C(=O)2)O1
InChI Key VFXXNAVZODKBIW-JKXVGBJFSA-N
Molecular Formula C15H14O6
Exact Mass 290.079 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00795
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • methyl (1S,4S,8R,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    50480284 BindingDB
    8274 ChEBI
    C09796 KEGG Ligand
    CHEMBL517300 ChEMBL
    60028116 NMRShiftDB
    77-16-7 ACToR
    5281545 PubChem
    L0126U506Z FDA SRS
    SCHEMBL4894690 SureChEMBL
    The data in this table is sourced from UniChem at EBI.