Dataset

5-Dehydroquinic acid; EI-B; MS; n TMS; RT: 779.12 s

This MassBank record with Accession MSBNK-GL_Sciences_Inc-GLS00111 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@@H](O)[C@H](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-GL_Sciences_Inc-GLS00111
Version
Author
Maintainer
Language
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
    DTXSID50909453 comptox
    The data in this table is sourced from UniChem at EBI.