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Homogentisic acid
SpectraBase Compound ID B9ZU0iQqzOE
InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-N
Mol Weight 168.15 g/mol
Molecular Formula C8H8O4
Exact Mass 168.042259 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID CP5hnzp8IBr
Name Homogentisic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 451-13-8
ChEBI ID 5755
Comments 100 mM homogentisic acid - vendor: ?; 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 C8H8O4
IUPAC Name 2-(2,5-dihydroxyphenyl)ethanoic acid; 2-(2,5-dihydroxyphenyl)acetic acid
InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-N
KEGG Compound ID C00544
KEGG Pathways PATH: map00350 Tyrosine metabolism PATH: map00643 Styrene degradation
PubChem Compound ID 780
SMILES C1=CC(=C(C=C1O)CC(=O)O)O
Source File Reference bmse000200