John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=HqV3qo0ffDf SpectraBase Spectrum ID=11Mdm3Nv79g

(accessed ).
3,4,5-Trihydroxybenzoic acid
SpectraBase Compound ID HqV3qo0ffDf
InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey LNTHITQWFMADLM-UHFFFAOYSA-N
Mol Weight 170.12 g/mol
Molecular Formula C7H6O5
Exact Mass 170.021523 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 11Mdm3Nv79g
Name Gallic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 149-91-7
ChEBI ID 30778
Comments 100 mM Gallic acid - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
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Data Source Madison Metabolomics Consortium
Formula C7 H6 O5
IUPAC Name 3,4,5-trihydroxybenzoic acid
InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey LNTHITQWFMADLM-UHFFFAOYSA-N
KEGG Compound ID C01424
KEGG Pathways PATH: ko00362 Benzoate degradation via hydroxylation PATH: ko00632 Benzoate degradation via CoA ligation
PubChem Compound ID 370
SMILES C1=C(C=C(C(=C1O)O)O)C(=O)O
Source File Reference bmse000389
SpectraBase Batch ID B6pZSkVWhuM