John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=2ekU1Kirf0f SpectraBase Spectrum ID=7MtZUgcORhT

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DL-Methionine sulfoxide
SpectraBase Compound ID 2ekU1Kirf0f
InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKey QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Mol Weight 165.21 g/mol
Molecular Formula C5H11NO3S
Exact Mass 165.045965 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 7MtZUgcORhT
Name DL-Methionine sulfoxide
Acquisition Mode SIMULTANEOUS
CAS Registry Number 4241-59-2; 454-41-1; 62697-73-8
Comments 100 mM DL-Methionine sulfoxide - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C5 H11 N O3 S
IUPAC Name 2-amino-4-methylsulfinylbutanoic acid; 2-amino-4-methylsulfinyl-butyric acid; 2-amino-4-methylsulfinyl-butanoic acid
InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKey QEFRNWWLZKMPFJ-UHFFFAOYSA-N
PubChem Compound ID 847
SMILES CS(=O)CCC(C(=O)O)N
Source File Reference bmse000397
SpectraBase Batch ID 5xS69eRAvEQ