Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2016-10-26 22:25:03 UTC |
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Update Date | 2021-09-14 15:46:12 UTC |
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HMDB ID | HMDB0062182 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-lactoyl-Methionine |
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Description | N-lactoyl-Methionine is lactoyl derivative of methionine. N-lactoyl-amino acids are ubiquitous pseudodipeptides of lactic acid and amino acids that are rapidly formed by reverse proteolysis. A protease, cytosolic nonspecific dipeptidase 2 (CNDP2), catalyzes their formation. The plasma levels of these metabolites strongly correlate with plasma levels of lactate and amino acid. (PMID: 25964343 ) |
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Structure | CSCCC(NC(=O)[C@H](C)O)C(O)=O InChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C8H15NO4S |
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Average Molecular Weight | 221.27 |
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Monoisotopic Molecular Weight | 221.072179141 |
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IUPAC Name | 2-[(2S)-2-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid |
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Traditional Name | 2-[(2S)-2-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CSCCC(NC(=O)[C@H](C)O)C(O)=O |
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InChI Identifier | InChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1 |
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InChI Key | UFMNJPDGXQPVJM-ZBHICJROSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Hydroxy fatty acid
- Thia fatty acid
- Fatty acid
- Fatty acyl
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Thioether
- Sulfenyl compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Dialkylthioether
- Organooxygen compound
- Organonitrogen compound
- Organosulfur compound
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | Not Available |
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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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N-lactoyl-Methionine,1TMS,isomer #1 | CSCCC(NC(=O)[C@H](C)O[Si](C)(C)C)C(=O)O | 1879.2 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,1TMS,isomer #2 | CSCCC(NC(=O)[C@H](C)O)C(=O)O[Si](C)(C)C | 1856.8 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,1TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)[C@H](C)O)[Si](C)(C)C | 1843.4 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,2TMS,isomer #1 | CSCCC(NC(=O)[C@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1937.2 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,2TMS,isomer #2 | CSCCC(C(=O)O)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C | 1925.4 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,2TMS,isomer #3 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O)[Si](C)(C)C | 1875.1 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,3TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C | 1970.5 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,3TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C | 1940.6 | Standard non polar | 33892256 | N-lactoyl-Methionine,3TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C | 2073.4 | Standard polar | 33892256 | N-lactoyl-Methionine,1TBDMS,isomer #1 | CSCCC(NC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O | 2132.9 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,1TBDMS,isomer #2 | CSCCC(NC(=O)[C@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C | 2104.7 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,1TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)[C@H](C)O)[Si](C)(C)C(C)(C)C | 2082.0 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,2TBDMS,isomer #1 | CSCCC(NC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2416.2 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,2TBDMS,isomer #2 | CSCCC(C(=O)O)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2406.0 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,2TBDMS,isomer #3 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O)[Si](C)(C)C(C)(C)C | 2355.7 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,3TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2651.8 | Semi standard non polar | 33892256 | N-lactoyl-Methionine,3TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2558.3 | Standard non polar | 33892256 | N-lactoyl-Methionine,3TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2480.2 | 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 - N-lactoyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-9200000000-fb8859f7570dbefed0f5 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Methionine GC-MS (2 TMS) - 70eV, Positive | splash10-014i-7941000000-94aa4d9feac3619b4dc9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Methionine 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 10V, Positive-QTOF | splash10-0fk9-2790000000-6dbafbe2d31899a71d8b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 20V, Positive-QTOF | splash10-0ufr-4920000000-799b56141a9e1b267857 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 40V, Positive-QTOF | splash10-0udi-7900000000-35771f1eab0f5a013e50 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 10V, Negative-QTOF | splash10-00dj-8590000000-754e1a9b2cfcc7a0184a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 20V, Negative-QTOF | splash10-0002-9210000000-235b1178fdbb7b6b4587 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 40V, Negative-QTOF | splash10-0002-9000000000-427fb93ebfaaa92922d2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 10V, Negative-QTOF | splash10-00di-0090000000-9994357b10d8773d21e4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 20V, Negative-QTOF | splash10-0002-9100000000-564d61cb00638e9786b9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 40V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 10V, Positive-QTOF | splash10-0udi-0930000000-f58a5c9195e9e85f3ae3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 20V, Positive-QTOF | splash10-0udi-1900000000-5d9d04849cf14f9361f2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Methionine 40V, Positive-QTOF | splash10-03di-9100000000-0154f817e660197717eb | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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