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Prephenic acid
SpectraBase Compound ID GTJSgSeuFK4
InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
InChIKey FPWMCUPFBRFMLH-UHFFFAOYSA-N
Mol Weight 226.18 g/mol
Molecular Formula C10H10O6
Exact Mass 226.047738 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 9wTFq1wju1R
Name Prephenic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 126-49-8
ChEBI ID 29934
Comments saturated N/A prephenic acid - vendor: Sigma p2384; 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 C10H10O6
IUPAC Name 1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid
InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
InChIKey FPWMCUPFBRFMLH-UHFFFAOYSA-N
KEGG Compound ID C00254
KEGG Pathways PATH: map00400 Phenylalanine, tyrosine and tryptophan biosynthesis PATH: map00401 Novobiocin biosynthesis
PubChem Compound ID 1028
SMILES C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
Source File Reference bmse000108