Dataset

(-)Shikimic acid, 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid, shikimate, (3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS001507 contains the MS2 mass spectrum of (-)Shikimic acid, 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid, shikimate, (3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid with the InChIkey JXOHGGNKMLTUBP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)
SMILES C1C(C(C(C=C1C(=O)O)O)O)O
InChI Key JXOHGGNKMLTUBP-UHFFFAOYSA-N
Molecular Formula C7H10O5
Exact Mass 174.152 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-RIKEN_ReSpect-PS001507
Version
Author
Maintainer
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MetadataPublished 2009-02-09
Related Molecule
  • 3,4,5-trihydroxycyclohexene-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:132329 chebi
    43376 surechembl
    1094 pubchem
    PD056193 probes_and_drugs
    DTXSID80859270 comptox
    Molport-006-328-697 molport
    The data in this table is sourced from UniChem at EBI.