Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 19:08:07 UTC |
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Update Date | 2023-02-21 17:24:10 UTC |
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HMDB ID | HMDB0034324 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-Propyl-L-cysteine |
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Description | S-Propyl-L-cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-Propyl-L-cysteine has been detected, but not quantified in, several different foods, such as red onion, onion-family vegetables, green onion, welsh onions (Allium fistulosum), and garden onions (Allium cepa). This could make S-propyl-L-cysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Propyl-L-cysteine. |
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Structure | InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) |
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Synonyms | Value | Source |
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S-Propylcysteine | HMDB | 2-Amino-3-(propylsulfanyl)propanoate | Generator | 2-Amino-3-(propylsulphanyl)propanoate | Generator | 2-Amino-3-(propylsulphanyl)propanoic acid | Generator | S-Propylcysteine, (L-cys)-isomer | MeSH |
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Chemical Formula | C6H13NO2S |
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Average Molecular Weight | 163.238 |
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Monoisotopic Molecular Weight | 163.066699355 |
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IUPAC Name | 2-amino-3-(propylsulfanyl)propanoic acid |
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Traditional Name | 2-amino-3-(propylsulfanyl)propanoic acid |
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CAS Registry Number | 1115-93-1 |
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SMILES | CCCSCC(N)C(O)=O |
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InChI Identifier | InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) |
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InChI Key | WAAGBMYUYFBZIW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 | Cysteine and derivatives |
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Alternative Parents | |
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Substituents | - Cysteine or derivatives
- Alpha-amino acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Thioether
- Sulfenyl compound
- Dialkylthioether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- 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 | |
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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-Propyl-L-cysteine,1TMS,isomer #1 | CCCSCC(N)C(=O)O[Si](C)(C)C | 1475.5 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,1TMS,isomer #2 | CCCSCC(N[Si](C)(C)C)C(=O)O | 1528.7 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,2TMS,isomer #1 | CCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1565.5 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,2TMS,isomer #1 | CCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1556.7 | Standard non polar | 33892256 | S-Propyl-L-cysteine,2TMS,isomer #2 | CCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1681.2 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,2TMS,isomer #2 | CCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1646.7 | Standard non polar | 33892256 | S-Propyl-L-cysteine,3TMS,isomer #1 | CCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1714.8 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,3TMS,isomer #1 | CCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1703.8 | Standard non polar | 33892256 | S-Propyl-L-cysteine,1TBDMS,isomer #1 | CCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C | 1709.5 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,1TBDMS,isomer #2 | CCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O | 1754.5 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,2TBDMS,isomer #1 | CCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2024.6 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,2TBDMS,isomer #1 | CCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1988.4 | Standard non polar | 33892256 | S-Propyl-L-cysteine,2TBDMS,isomer #2 | CCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2124.2 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,2TBDMS,isomer #2 | CCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2083.1 | Standard non polar | 33892256 | S-Propyl-L-cysteine,3TBDMS,isomer #1 | CCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2396.1 | Semi standard non polar | 33892256 | S-Propyl-L-cysteine,3TBDMS,isomer #1 | CCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2327.5 | 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 - S-Propyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9000000000-e39ec4e849d5a92c13c6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Propyl-L-cysteine GC-MS (1 TMS) - 70eV, Positive | splash10-00r5-9600000000-3d81cacecf28ee1bb9cb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Propyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Propyl-L-cysteine 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 - S-Propyl-L-cysteine 10V, Positive-QTOF | splash10-02tm-5900000000-880175a4a4bcb6c6c48f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 20V, Positive-QTOF | splash10-004l-9300000000-d6caeaeb4d132799c54c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 40V, Positive-QTOF | splash10-0006-9000000000-df9962adbf588239e20e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 10V, Negative-QTOF | splash10-03fr-6900000000-9b8367bc94192a4ade27 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 20V, Negative-QTOF | splash10-004i-9200000000-d2412e10aa3c4d9e1ad6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 40V, Negative-QTOF | splash10-001c-9000000000-fc547b97a274ae1fe56a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 10V, Negative-QTOF | splash10-004i-9000000000-e7c25eb55afb7cceba91 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 20V, Negative-QTOF | splash10-004i-9000000000-03f7245b990680eea644 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 40V, Negative-QTOF | splash10-05di-9000000000-c82f8ca718ba1a536f21 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 10V, Positive-QTOF | splash10-004j-8900000000-2d6631ef33b64740fec9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 20V, Positive-QTOF | splash10-004i-9100000000-253a091a1117bfe23635 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl-L-cysteine 40V, Positive-QTOF | splash10-00fv-9000000000-5e0bd7e3e983fa5cf41d | 2021-09-22 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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