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3,4-Dihydroxy-benzoic acid
SpectraBase Compound ID L32qSb6TctN
InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey YQUVCSBJEUQKSH-UHFFFAOYSA-N
Mol Weight 154.12 g/mol
Molecular Formula C7H6O4
Exact Mass 154.026609 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID LRHtm8kRoss
Name 3,4-Dihydroxybenzoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 99-50-3
ChEBI ID 36062
Comments 100 mM 3,4-Dihydroxybenzoic 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 H6 O4
IUPAC Name 3,4-dihydroxybenzoic acid
InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey YQUVCSBJEUQKSH-UHFFFAOYSA-N
KEGG Compound ID C00230
KEGG Pathways PATH: ko00362 Benzoate degradation via hydroxylation PATH: ko00400 Phenylalanine, tyrosine and tryptophan biosynthesis PATH: ko00623 2,4-Dichlorobenzoate degradation
PubChem Compound ID 72
SMILES C1=CC(=C(C=C1C(=O)O)O)O
Source File Reference bmse000328