Dataset

Kinic acid, Quinate, hexahydro-1,3,4,5-tetrahydroxybenzoic acid, (1R,3R,4R,5R)-(-)-Quinic acid, Chinic acid, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, D-(-)-Quinic acid; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS062908 contains the MS2 mass spectrum of Kinic acid, Quinate, hexahydro-1,3,4,5-tetrahydroxybenzoic acid, (1R,3R,4R,5R)-(-)-Quinic acid, Chinic acid, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, D-(-)-Quinic acid with the InChIkey AAWZDTNXLSGCEK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)
SMILES C1C(C(C(CC1(C(=O)O)O)O)O)O
InChI Key AAWZDTNXLSGCEK-UHFFFAOYSA-N
Molecular Formula C7H12O6
Exact Mass 192.167 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-PS062908
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Author
Maintainer
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MetadataPublished 2009-02-09
Related Molecule
  • 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1064 PubChem
    J22.857E Nikkaji
    177632 ChEBI
    8316123 eMolecules
    470-63-3 ACToR
    SCHEMBL614369 SureChEMBL
    PD056359 ProbesDrugs
    562-73-2 ACToR
    30095863 NMRShiftDB
    729224 eMolecules
    MCULE-2574248919 Mcule
    The data in this table is sourced from UniChem at EBI.