Dataset

6'-Malonyl Ononin (NMR); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001013 contains the MS2 mass spectrum of 6'-Malonyl Ononin (NMR) with the InChIkey RDTAGQKYPGLCBK-GOZZSVHWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1
SMILES C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(OC)C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CC(O)=O)=O
InChI Key RDTAGQKYPGLCBK-GOZZSVHWSA-N
Molecular Formula C25H24O12
Exact Mass 516.127 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-BS001013
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MetadataPublished 2017-12-01
Related Molecule
  • 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:80389 chebi
    LMPK12050020 lipidmaps
    CHEMBL3426808 chembl
    23724663 pubchem
    109781 brenda
    179173 brenda
    251339 brenda
    The data in this table is sourced from UniChem at EBI.