Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 16:05:43 UTC |
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Update Date | 2021-09-23 16:05:43 UTC |
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HMDB ID | HMDB0302221 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | S-(1-Propenyl)-cysteine sulfoxide |
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Description | S-(1-propenyl)-cysteine sulfoxide, also known as prensco, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-(1-propenyl)-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-(1-propenyl)-cysteine sulfoxide can be found in a number of food items such as babassu palm, spirulina, elderberry, and cassava, which makes S-(1-propenyl)-cysteine sulfoxide a potential biomarker for the consumption of these food products. |
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Structure | C\C=C\S(=O)C[C@H](N)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 |
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Synonyms | Value | Source |
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(2R)-2-Amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoate | Generator | (2R)-2-Amino-3-[(1E)-prop-1-ene-1-sulphinyl]propanoate | Generator | (2R)-2-Amino-3-[(1E)-prop-1-ene-1-sulphinyl]propanoic acid | Generator | 1-Propenyl-L-cysteine sulfoxide | MeSH | 1-Propenylcysteine sulfoxide | MeSH | PRENCSO | MeSH | S-(1-Propenyl)-cysteine sulphoxide | Generator | S-(1-Propenyl)-cysteine sulphoxide | Generator | S-(1-Propenyl)-cysteine sulphoxide | Generator |
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Chemical Formula | C6H11NO3S |
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Average Molecular Weight | 177.221 |
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Monoisotopic Molecular Weight | 177.045963913 |
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IUPAC Name | (2R)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid |
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Traditional Name | (2R)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\S(=O)C[C@H](N)C(O)=O |
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InChI Identifier | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 |
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InChI Key | OKYHUOHBRKWCQJ-FTJYXMLISA-N |
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Chemical Taxonomy |
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Description | 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. |
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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 | L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - L-alpha-amino acid
- Sulfoxide
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfinyl compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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S-(1-Propenyl)-cysteine sulfoxide,2TMS,isomer #1 | C/C=C/S(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1669.5 | Semi standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TMS,isomer #1 | C/C=C/S(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2182.0 | Standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TMS,isomer #1 | C/C=C/S(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1996.3 | Standard polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TMS,isomer #2 | C/C=C/S(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1769.9 | Semi standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TMS,isomer #2 | C/C=C/S(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2215.7 | Standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TMS,isomer #2 | C/C=C/S(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2213.2 | Standard polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,3TMS,isomer #1 | C/C=C/S(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1778.1 | Semi standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,3TMS,isomer #1 | C/C=C/S(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2300.7 | Standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,3TMS,isomer #1 | C/C=C/S(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1880.3 | Standard polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TBDMS,isomer #1 | C/C=C/S(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2088.5 | Semi standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TBDMS,isomer #1 | C/C=C/S(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2723.1 | Standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TBDMS,isomer #1 | C/C=C/S(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2192.6 | Standard polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TBDMS,isomer #2 | C/C=C/S(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2221.6 | Semi standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TBDMS,isomer #2 | C/C=C/S(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2705.9 | Standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,2TBDMS,isomer #2 | C/C=C/S(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2308.8 | Standard polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,3TBDMS,isomer #1 | C/C=C/S(=O)C[C@@H](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 | 2463.3 | Semi standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,3TBDMS,isomer #1 | C/C=C/S(=O)C[C@@H](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 | 3013.8 | Standard non polar | 33892256 | S-(1-Propenyl)-cysteine sulfoxide,3TBDMS,isomer #1 | C/C=C/S(=O)C[C@@H](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 | 2207.3 | Standard polar | 33892256 |
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| 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-(1-Propenyl)-cysteine sulfoxide 10V, Positive-QTOF | splash10-01si-1900000000-d20ed5d8105fd50412f5 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 20V, Positive-QTOF | splash10-000x-9700000000-d365610625d80fbd0473 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 40V, Positive-QTOF | splash10-0006-9000000000-0cda7fed5d56e8ae30db | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 10V, Negative-QTOF | splash10-004r-2900000000-80992ec22d023b2b05ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 20V, Negative-QTOF | splash10-000i-9400000000-5337214683f13f54d056 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 40V, Negative-QTOF | splash10-000i-9100000000-32ee0d43faf6fc5f3b5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 10V, Negative-QTOF | splash10-000i-9200000000-671c013fc4d1dac20a80 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 20V, Negative-QTOF | splash10-000i-9000000000-8c8e2ef393b7120a8947 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 40V, Negative-QTOF | splash10-00dr-9000000000-87fa4d16144e2040e51c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 10V, Positive-QTOF | splash10-000i-8900000000-18d54f6efff44295a164 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 20V, Positive-QTOF | splash10-006x-9100000000-9c03d4e17c83a0cc2910 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(1-Propenyl)-cysteine sulfoxide 40V, Positive-QTOF | splash10-01vo-9000000000-103e80057dcb8a00001f | 2021-10-21 | Wishart Lab | View Spectrum |
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