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s-(5'-Adenosyl)-L-methionine
SpectraBase Compound ID 1tFcTMmdvRS
InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-O
Mol Weight 399.45 g/mol
Molecular Formula C15H23N6O5S
Exact Mass 399.145064 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 39NkZGshRjZ
Name s-(5'-Adenosyl)-L-methionine
Acquisition Mode SIMULTANEOUS
CAS Registry Number 23095-97-8 2613-02-7 28378-99-6 29908-03-0 5134-37-2 86522-35-2 86866-89-9
ChEBI ID 15414
Comments 100 mM s-(5'-adenosyl)-L-methionine chloride - vendor: Sigma A7007; 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 C15H22N6O5S
IUPAC Name (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate
InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-O
KEGG Compound ID C00019
KEGG Pathways PATH: map00220 Urea cycle and metabolism of amino groups PATH: map00271 Methionine metabolism PATH: map00640 Propanoate metabolism
PubChem Compound ID 34755
SMILES C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
Source File Reference bmse000059