Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-08-01 02:20:01 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094704 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Propionylmethionine |
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Description | N-propionylmethionine is classified as a methionine or a Methionine derivative. Methionines 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. N-propionylmethionine is considered to be a slightly soluble (in water) and a weak acidic compound. N-propionylmethionine can be found in feces. |
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Structure | [H][C@@](CCSC)(N=C(O)CC)C(O)=O InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 |
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Synonyms | Value | Source |
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N-Propanoylmethionine | ChEBI | N-Propionyl-L-methionine | ChEBI | N-Propionylmethionine | ChEBI |
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Chemical Formula | C8H15NO3S |
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Average Molecular Weight | 205.27 |
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Monoisotopic Molecular Weight | 205.077264521 |
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IUPAC Name | (2S)-2-[(1-hydroxypropylidene)amino]-4-(methylsulfanyl)butanoic acid |
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Traditional Name | (2S)-2-[(1-hydroxypropylidene)amino]-4-(methylsulfanyl)butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](CCSC)(N=C(O)CC)C(O)=O |
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InChI Identifier | InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 |
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InChI Key | RBAAEQRITQHPJM-LURJTMIESA-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
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- Thia fatty acid
- Fatty acyl
- Fatty acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Dialkylthioether
- Thioether
- Sulfenyl compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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N-Propionylmethionine,1TMS,isomer #1 | CCC(=N[C@@H](CCSC)C(=O)O)O[Si](C)(C)C | 1761.5 | Semi standard non polar | 33892256 | N-Propionylmethionine,1TMS,isomer #2 | CCC(O)=N[C@@H](CCSC)C(=O)O[Si](C)(C)C | 1694.5 | Semi standard non polar | 33892256 | N-Propionylmethionine,2TMS,isomer #1 | CCC(=N[C@@H](CCSC)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1809.3 | Semi standard non polar | 33892256 | N-Propionylmethionine,1TBDMS,isomer #1 | CCC(=N[C@@H](CCSC)C(=O)O)O[Si](C)(C)C(C)(C)C | 1989.8 | Semi standard non polar | 33892256 | N-Propionylmethionine,1TBDMS,isomer #2 | CCC(O)=N[C@@H](CCSC)C(=O)O[Si](C)(C)C(C)(C)C | 1925.4 | Semi standard non polar | 33892256 | N-Propionylmethionine,2TBDMS,isomer #1 | CCC(=N[C@@H](CCSC)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2228.9 | Semi standard non 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-Propionylmethionine GC-MS (Non-derivatized) - 70eV, Positive | splash10-056v-9200000000-0a71297e79aef6d5997d | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Propionylmethionine GC-MS (2 TMS) - 70eV, Positive | splash10-00ai-9242000000-9bb430017b0d34593547 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Propionylmethionine 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-Propionylmethionine 10V, Negative-QTOF | splash10-0udj-9680000000-1120467c27750cd8e082 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Negative-QTOF | splash10-0002-9200000000-1fbedd9223f3611675b9 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Negative-QTOF | splash10-0002-9000000000-91d8308dc72476ac9760 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 10V, Positive-QTOF | splash10-0a4s-0920000000-0870ea7ac56b1b9e788a | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Positive-QTOF | splash10-0udi-3900000000-749a1c0a9dd0f0a7c9b8 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Positive-QTOF | splash10-0ufr-9700000000-8bc224955b8ddd191e71 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 10V, Positive-QTOF | splash10-0pb9-0930000000-ccb9f3eabe2f090d9855 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Positive-QTOF | splash10-0udi-2900000000-1b9e8f2fb249dc06eb63 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Positive-QTOF | splash10-03di-9100000000-ea6fe2da6eb31ef9a5cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 10V, Negative-QTOF | splash10-0udj-2790000000-5be4bf0ebce1735fb0fb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Negative-QTOF | splash10-0002-9000000000-5b16791ee548ad420ebe | 2021-09-23 | Wishart Lab | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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