Dataset

5-Dehydroquinic acid; GC-EI-TOF; MS; n TMS; RT:719.580 sec

This MassBank record with Accession MSBNK-Osaka_Univ-OUF00073 contains the MS mass spectrum of 5-Dehydroquinic acid with the InChIkey WVMWZWGZRAXUBK-SYTVJDICSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
SMILES OC(=O)C(O)(C1)CC(=O)C(O)C(O)1
InChI Key WVMWZWGZRAXUBK-SYTVJDICSA-N
Molecular Formula C7H10O6
Exact Mass 190.048 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-Osaka_Univ-OUF00073
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB03868 drugbank
    CHEBI:17947 chebi
    DQA rcsb_pdb
    162709 surechembl
    439351 pubchem
    Q8HL497GUU fdasrs
    PD059452 probes_and_drugs
    153572 brenda
    189390 brenda
    20038 brenda
    23777 brenda
    4806 brenda
    894 brenda
    91889 brenda
    DQA pdbe
    HMDB0012710 hmdb
    The data in this table is sourced from UniChem at EBI.