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Creatinine
SpectraBase Compound ID 8LXprxLhOYK
InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N
Mol Weight 113.12 g/mol
Molecular Formula C4H7N3O
Exact Mass 113.058912 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4RnxawTovJI
Name Creatinine
Acquisition Mode SIMULTANEOUS
CAS Registry Number 15231-31-9 45514-66-7 60-27-5 82016-55-5
ChEBI ID 16737
Comments 100 mM Creatinine - vendor: Acros 228940250; 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 C4H7N3O
IUPAC Name 2-amino-1-methyl-5H-imidazol-4-one
InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N
KEGG Compound ID C00791
KEGG Pathways PATH: map00330 Arginine and proline metabolism
PubChem Compound ID 588
SMILES CN1CC(=O)N=C1N
Source File Reference bmse000155