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Fumaric acid
SpectraBase Compound ID JJuF7ZVPf5i
InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-N
Mol Weight 116.07 g/mol
Molecular Formula C4H4O4
Exact Mass 116.010959 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 6hpdBWTj69L
Name Fumaric acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 110-17-8
ChEBI ID 29806
Comments 100 mM sodium fumarate dibasic - vendor: Sigma f1506; 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 C4H4O4
IUPAC Name but-2-enedioic acid
InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-N
KEGG Compound ID C00122
KEGG Pathways PATH: map00020 Citrate cycle (TCA cycle) PATH: map00190 Oxidative phosphorylation PATH: map00220 Urea cycle and metabolism of amino groups PATH: map00251 Glutamate metabolism PATH: map00252 Alanine and aspartate metabolism PATH: map00330 Arginine and proline metabolism PATH: map00350 Tyrosine metabolism PATH: map00360 Phenylalanine metabolism PATH: map00632 Benzoate degradation via CoA ligation PATH: map00643 Styrene degradation PATH: map00650 Butanoate metabolism PATH: map00720 Reductive carboxylate cycle (CO2 fixation) PATH: map00760 Nicotinate and nicotinamide metabolism PATH: map05211 Renal cell carcinoma
PubChem Compound ID 444972
SMILES C(=CC(=O)O)C(=O)O
Source File Reference bmse000083