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 16:01:41 UTC |
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Update Date | 2021-09-23 16:01:41 UTC |
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HMDB ID | HMDB0302212 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | S-Propenylcysteine |
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Description | S-propenylcysteine is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-propenylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-propenylcysteine can be found in soft-necked garlic, which makes S-propenylcysteine a potential biomarker for the consumption of this food product. |
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Structure | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 |
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Synonyms | Value | Source |
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S-1-Propenyl-L-cysteine | MeSH |
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Chemical Formula | C6H11NO2S |
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Average Molecular Weight | 161.222 |
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Monoisotopic Molecular Weight | 161.051049291 |
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IUPAC Name | (2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid |
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Traditional Name | (2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\SC[C@H](N)C(O)=O |
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InChI Identifier | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 |
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InChI Key | HYGGRRPFVXHQQW-HRJJCQLASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. |
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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-cysteine-S-conjugates |
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Alternative Parents | |
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Substituents | - L-cysteine-s-conjugate
- Alpha-amino acid
- L-alpha-amino acid
- Thioenolether
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- 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 | 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 | | Show more...
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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-Propenylcysteine,2TMS,isomer #1 | C/C=C/SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1574.2 | Semi standard non polar | 33892256 | S-Propenylcysteine,2TMS,isomer #1 | C/C=C/SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1589.1 | Standard non polar | 33892256 | S-Propenylcysteine,2TMS,isomer #1 | C/C=C/SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2036.2 | Standard polar | 33892256 | S-Propenylcysteine,2TMS,isomer #2 | C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1690.6 | Semi standard non polar | 33892256 | S-Propenylcysteine,2TMS,isomer #2 | C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1675.5 | Standard non polar | 33892256 | S-Propenylcysteine,2TMS,isomer #2 | C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2190.2 | Standard polar | 33892256 | S-Propenylcysteine,3TMS,isomer #1 | C/C=C/SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1713.1 | Semi standard non polar | 33892256 | S-Propenylcysteine,3TMS,isomer #1 | C/C=C/SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1721.2 | Standard non polar | 33892256 | S-Propenylcysteine,3TMS,isomer #1 | C/C=C/SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1875.0 | Standard polar | 33892256 | S-Propenylcysteine,2TBDMS,isomer #1 | C/C=C/SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2019.7 | Semi standard non polar | 33892256 | S-Propenylcysteine,2TBDMS,isomer #1 | C/C=C/SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2040.1 | Standard non polar | 33892256 | S-Propenylcysteine,2TBDMS,isomer #1 | C/C=C/SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2197.6 | Standard polar | 33892256 | S-Propenylcysteine,2TBDMS,isomer #2 | C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2133.0 | Semi standard non polar | 33892256 | S-Propenylcysteine,2TBDMS,isomer #2 | C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2118.6 | Standard non polar | 33892256 | S-Propenylcysteine,2TBDMS,isomer #2 | C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2286.3 | Standard polar | 33892256 | S-Propenylcysteine,3TBDMS,isomer #1 | C/C=C/SC[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 | 2423.2 | Semi standard non polar | 33892256 | S-Propenylcysteine,3TBDMS,isomer #1 | C/C=C/SC[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 | 2357.4 | Standard non polar | 33892256 | S-Propenylcysteine,3TBDMS,isomer #1 | C/C=C/SC[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 | 2186.3 | Standard polar | 33892256 |
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