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Gluconic acid
SpectraBase Compound ID IzsCdnSIyMt
InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
InChIKey RGHNJXZEOKUKBD-SQOUGZDYSA-N
Mol Weight 196.16 g/mol
Molecular Formula C6H12O7
Exact Mass 196.058303 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 5Q6WTVMKD0O
Name Gluconic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 10101-21-0 10361-31-6 13005-35-1 14906-97-9 22830-45-1 299-27-4 35087-77-5 35984-19-1 3632-91-5 526-95-4 527-07-1 60007-93-4 60816-70-8 6485-39-8 82139-35-3
ChEBI ID 4157
Comments 100 mM gluconic acid sodium salt - vendor: Acros 181390050; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C6H12O7
IUPAC Name (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
InChIKey RGHNJXZEOKUKBD-SQOUGZDYSA-N
KEGG Compound ID C00257
KEGG Pathways PATH: map00030 Pentose phosphate pathway
PubChem Compound ID 10960
SMILES C(C(C(C(C(C(=O)O)O)O)O)O)O
Source File Reference bmse000084