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Phosphoenolpyruvic acid
SpectraBase Compound ID BpwW8hyKzI5
InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-N
Mol Weight 168.04 g/mol
Molecular Formula C3H5O6P
Exact Mass 167.982375 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID L9Zm3AotWsC
Name Phosphoenolpyruvic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 73-89-2
ChEBI ID 26055
Comments 100 mM phosphoenolpyruvic acid monopotassium salt - vendor: Sigma 860077; 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 C3H4O6P
IUPAC Name 2-(hydroxy-oxido-phosphoryl)oxyacrylic acid; 2-(hydroxy-oxido-phosphoryl)oxyprop-2-enoic acid
InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-N
KEGG Compound ID C00074
KEGG Pathways PATH: map00010 Glycolysis / Gluconeogenesis PATH: map00020 Citrate cycle (TCA cycle) PATH: map00400 Phenylalanine, tyrosine and tryptophan biosynthesis PATH: map00440 Aminophosphonate metabolism PATH: map00620 Pyruvate metabolism PATH: map00710 Carbon fixation PATH: map00720 Reductive carboxylate cycle (CO2 fixation) PATH: map02060 Phosphotransferase system (PTS)
PubChem Compound ID 6315
SMILES C=C(C(=O)O)OP(=O)(O)[O-]
Source File Reference bmse000107