D-(-)-Quinic acid

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Systematic / IUPAC Name: (3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid

ID: Reference367

Other Names: (1S,3R,4S,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid;
Quinic acid;
Chinic acid;
Kinic acid;
D-Quinic acid ; more

Formula: C7H12O6

Class: Endogenous Metabolites

Spectral Data

D-(-)-Quinic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments LTQ Orbitrap XL; Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 4
No. of Spectra 322
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 10/11/2016 10:27:43 AM
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Identificators

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)
InChI Key AAWZDTNXLSGCEK-UHFFFAOYSA-N
Canonical SMILES C1C(C(C(CC1(C(=O)O)O)O)O)O
CAS 77952
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Other Names (1S,3R,4S,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid;
Quinic acid;
Chinic acid;
Kinic acid;
D-Quinic acid;
(-)-Quinic acid;
Quinate

In Other Databases

ChEMBL CHEMBL465398
ChemSpider 1035; 21232819; 21239210; 21428554
KEGG C00296
Wikipedia Quinic acid
ChEBI CHEBI:17521
PubChem 6508