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3-Methyl-2-oxobutinoic acid
SpectraBase Compound ID 24MWJaRSAxt
InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-N
Mol Weight 116.12 g/mol
Molecular Formula C5H8O3
Exact Mass 116.047344 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Juwm346GFvL
Name 3-Methyl-2-oxobutinoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 3715-29-5 51828-94-5 759-05-7
ChEBI ID 16530
Comments 100 mM 3_Methyl_2_oxobutanoic_acid_soldium_salt - vendor: Sigma 198994; 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 C5H8O3
IUPAC Name 3-methyl-2-oxo-butanoic acid
InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-N
KEGG Compound ID C00141
KEGG Pathways PATH: map00280 Valine, leucine and isoleucine degradation PATH: map00290 Valine, leucine and isoleucine biosynthesis PATH: map00770 Pantothenate and CoA biosynthesis
PubChem Compound ID 49
SMILES CC(C)C(=O)C(=O)O
Source File Reference bmse000101