Dataset

Shikimic acid; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82176 contains the MS mass spectrum of Shikimic 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 174.053 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-Washington_State_Univ-BML82176
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
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
    29549772 eMolecules
    SCHEMBL43376 SureChEMBL
    PD056193 ProbesDrugs
    60025567 NMRShiftDB
    MCULE-2599314177 Mcule
    CB01032624 ChemicalBook
    MTBLC132329 Metabolights
    J23.532F Nikkaji
    132329 ChEBI
    1094 PubChem
    The data in this table is sourced from UniChem at EBI.