Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 18:21:20 UTC |
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Update Date | 2021-09-26 23:13:44 UTC |
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HMDB ID | HMDB0257404 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | S-Methyl-L-methioninate |
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Description | 2-amino-4-(dimethylsulfaniumyl)butanoate belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-4-(dimethylsulfaniumyl)butanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-methyl-l-methioninate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Methyl-L-methioninate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3 |
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Synonyms | Value | Source |
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2-Amino-4-(dimethylsulfaniumyl)butanoic acid | Generator | 2-Amino-4-(dimethylsulphaniumyl)butanoate | Generator | 2-Amino-4-(dimethylsulphaniumyl)butanoic acid | Generator | S-Methyl-L-methioninic acid | Generator |
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Chemical Formula | C6H13NO2S |
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Average Molecular Weight | 163.24 |
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Monoisotopic Molecular Weight | 163.066699837 |
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IUPAC Name | 2-amino-4-(dimethylsulfaniumyl)butanoate |
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Traditional Name | 2-amino-4-(dimethylsulfaniumyl)butanoate |
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CAS Registry Number | Not Available |
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SMILES | C[S+](C)CCC(N)C([O-])=O |
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InChI Identifier | InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3 |
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InChI Key | YDBYJHTYSHBBAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Methionine and derivatives |
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Alternative Parents | |
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Substituents | - Methionine or derivatives
- Alpha-amino acid
- Thia fatty acid
- Fatty acid
- Fatty acyl
- Carboxylic acid salt
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic salt
- Hydrocarbon derivative
- Organic cation
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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S-Methyl-L-methioninate,1TMS,isomer #1 | C[S+](C)CCC(N[Si](C)(C)C)C(=O)[O-] | 1310.8 | Semi standard non polar | 33892256 | S-Methyl-L-methioninate,1TMS,isomer #1 | C[S+](C)CCC(N[Si](C)(C)C)C(=O)[O-] | 1358.5 | Standard non polar | 33892256 | S-Methyl-L-methioninate,1TMS,isomer #1 | C[S+](C)CCC(N[Si](C)(C)C)C(=O)[O-] | 1598.0 | Standard polar | 33892256 | S-Methyl-L-methioninate,2TMS,isomer #1 | C[S+](C)CCC(C(=O)[O-])N([Si](C)(C)C)[Si](C)(C)C | 1490.8 | Semi standard non polar | 33892256 | S-Methyl-L-methioninate,2TMS,isomer #1 | C[S+](C)CCC(C(=O)[O-])N([Si](C)(C)C)[Si](C)(C)C | 1523.6 | Standard non polar | 33892256 | S-Methyl-L-methioninate,2TMS,isomer #1 | C[S+](C)CCC(C(=O)[O-])N([Si](C)(C)C)[Si](C)(C)C | 1536.7 | Standard polar | 33892256 | S-Methyl-L-methioninate,1TBDMS,isomer #1 | C[S+](C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)[O-] | 1529.3 | Semi standard non polar | 33892256 | S-Methyl-L-methioninate,1TBDMS,isomer #1 | C[S+](C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)[O-] | 1575.5 | Standard non polar | 33892256 | S-Methyl-L-methioninate,1TBDMS,isomer #1 | C[S+](C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)[O-] | 1742.0 | Standard polar | 33892256 | S-Methyl-L-methioninate,2TBDMS,isomer #1 | C[S+](C)CCC(C(=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1922.0 | Semi standard non polar | 33892256 | S-Methyl-L-methioninate,2TBDMS,isomer #1 | C[S+](C)CCC(C(=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1949.1 | Standard non polar | 33892256 | S-Methyl-L-methioninate,2TBDMS,isomer #1 | C[S+](C)CCC(C(=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1739.0 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - S-Methyl-L-methioninate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0i6r-9600000000-744b1bb812a0aabe793b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Methyl-L-methioninate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 10V, Positive-QTOF | splash10-0cdi-9200000000-9b3590fc57a8ff521f90 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 0V, Positive-QTOF | splash10-00di-3900000000-d7fd74c042220ee91728 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 30V, Positive-QTOF | splash10-006x-9000000000-957551b1e0ef35b20868 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 10V, Positive-QTOF | splash10-0udi-7900000000-07e54b5a6994a1f9d771 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 40V, Positive-QTOF | splash10-0a4i-9000000000-6a2e0343dc8a11f875e4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 20V, Positive-QTOF | splash10-0a4i-9100000000-688d38ea7e6f9a63c345 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Methyl-L-methioninate 30V, Positive-QTOF | splash10-0a4i-9000000000-3e80d0ac5d99b3f3eee5 | 2021-09-20 | HMDB team, MONA | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
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