Dataset

Cynarine; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00936 contains the MS2 mass spectrum of Cynarine with the InChIkey YDDUMTOHNYZQPO-RVXRWRFUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
SMILES Oc(c1)c(O)cc(C=CC(=O)O[C@@H]([C@@H](O)2)C[C@@](OC(=O)C=Cc(c3)cc(O)c(O)c3)(C(O)=O)C[C@@H](O)2)c1
InChI Key YDDUMTOHNYZQPO-RVXRWRFUSA-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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00936
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Maintainer
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MetadataPublished 2020-06-09
Related Molecule
  • (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:520 chebi
    CHEMBL487258 chembl
    29921198 surechembl
    30267017 surechembl
    42528 surechembl
    5281769 pubchem
    85D81U9JAV fdasrs
    PD072212 probes_and_drugs
    QASVEP CCDC
    210741 brenda
    58947 brenda
    HMDB0030093 hmdb
    DTXSID301309674 comptox
    Molport-001-741-345 molport
    3124 drugcentral
    50369484 bindingdb
    The data in this table is sourced from UniChem at EBI.