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Butanedioic acid
SpectraBase Compound ID 9Xey7UdZIx4
InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-N
Mol Weight 118.09 g/mol
Molecular Formula C4H6O4
Exact Mass 118.026609 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID K8sdOhGrGEv
Name Succinic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 110-15-6
ChEBI ID 15741
Comments 100 mM Disodium Succinate - vendor: Aldrich W327700; 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 C4H6O4
IUPAC Name butanedioic acid; succinic acid
InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-N
KEGG Compound ID C00042
KEGG Pathways PATH: map00020 Citrate cycle (TCA cycle) PATH: map00190 Oxidative phosphorylation PATH: map00251 Glutamate metabolism PATH: map00252 Alanine and aspartate metabolism PATH: map00350 Tyrosine metabolism PATH: map00360 Phenylalanine metabolism PATH: map00361 gamma-Hexachlorocyclohexane degradation PATH: map00630 Glyoxylate and dicarboxylate metabolism PATH: map00632 Benzoate degradation via CoA ligation PATH: map00640 Propanoate metabolism PATH: map00650 Butanoate metabolism PATH: map00720 Reductive carboxylate cycle (CO2 fixation)
PubChem Compound ID 1110
SMILES C(CC(=O)O)C(=O)O
Source File Reference bmse000183