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(1R,3R,4R,5R)-(-)-Quinic acid
SpectraBase Compound ID BfDhoBCypU3
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)/t3-,4-,5-,7-/m1/s1
InChIKey AAWZDTNXLSGCEK-FNKGTGPASA-N
Mol Weight 192.17 g/mol
Molecular Formula C7H12O6
Exact Mass 192.063388 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID LgjuLuLtlUf
Name (1R,3R,4R,5R)-(-)-Quinic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 36413-60-2; 77-95-2
ChEBI ID 17521
Comments 100 mM Quinic acid - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C7 H12 O6
IUPAC Name (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid; (3R,5R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid
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)/t3-,4-,5-,7-/m1/s1
InChIKey AAWZDTNXLSGCEK-FNKGTGPASA-N
KEGG Compound ID C00296
KEGG Pathways PATH: ko00400 Phenylalanine, tyrosine and tryptophan biosynthesis
PubChem Compound ID 6508
SMILES C1C(C(C(CC1(C(=O)O)O)O)O)O; C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
Source File Reference bmse000306