John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=9pQuAnTm0tA SpectraBase Spectrum ID=1kRsT1zmNXg

(accessed ).
4-Hydroxy-3-methoxy-phenylacetic acid
SpectraBase Compound ID 9pQuAnTm0tA
InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey QRMZSPFSDQBLIX-UHFFFAOYSA-N
Mol Weight 182.17 g/mol
Molecular Formula C9H10O4
Exact Mass 182.057909 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 1kRsT1zmNXg
Name Homovanillic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 306-08-1
Comments 100 mM homovanillic 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 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C9H10O4
IUPAC Name 2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid; 2-(4-hydroxy-3-methoxy-phenyl)acetic acid
InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey QRMZSPFSDQBLIX-UHFFFAOYSA-N
KEGG Compound ID C05582
KEGG Pathways PATH: map00350 Tyrosine metabolism
PubChem Compound ID 1738
SMILES COC1=C(C=CC(=C1)CC(=O)O)O
Source File Reference bmse000132
SpectraBase Batch ID 98QIOBcQrOk