Showing metabocard for Methionine sulfone (MMDBc0000695)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:56 UTC
Update Date2024-10-11 04:53:19 UTC
Metabolite IDMMDBc0000695
Metabolite Identification
Common NameMethionine sulfone
DescriptionMethionine sulfone, also known as S-dioxymethionine, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Methionine sulfone is a very strong basic compound (based on its pKa). Outside of the human body, Methionine sulfone has been detected, but not quantified in, garden onions. This could make methionine sulfone a potential biomarker for the consumption of these foods. An L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd5a9d87cd8>

  Mrv1652309301918212D          

 11 10  0  0  0  0            999 V2000
10010.879110011.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.594710010.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.308410011.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.024210010.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.308410011.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.594710009.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.164410010.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.449710011.0637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10008.730810010.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.035910011.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.861210011.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd5a9d87cd8>

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3D SDF for #<Metabolite:0x00007fd5a9d87cd8>
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3D-SDF for #<Metabolite:0x00007fd5a9d87cd8>
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PDB for #<Metabolite:0x00007fd5a9d87cd8>
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3D PDB for #<Metabolite:0x00007fd5a9d87cd8>
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SMILES for #<Metabolite:0x00007fd5a9d87cd8>
CS(=O)(=O)CC[C@H](N)C(O)=O
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INCHI for #<Metabolite:0x00007fd5a9d87cd8>
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
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Synonyms
Molecular FormulaC5H11NO4S
Average Mass181.21
Monoisotopic Mass181.040878535
IUPAC Name(2S)-2-amino-4-methanesulfonylbutanoic acid
Traditional Name(2S)-2-amino-4-methanesulfonylbutanoic acid
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChI KeyUCUNFLYVYCGDHP-BYPYZUCNSA-N