Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:21:08 UTC |
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Update Date | 2016-11-09 01:18:04 UTC |
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Accession Number | CHEM025368 |
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Identification |
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Common Name | S-(1-Propenyl)-cysteine sulfoxide |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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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 Mass | 177.221 g/mol |
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Monoisotopic Mass | 177.046 g/mol |
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CAS Registry Number | Not Available |
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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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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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01si-1900000000-d20ed5d8105fd50412f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9700000000-d365610625d80fbd0473 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-0cda7fed5d56e8ae30db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004r-2900000000-80992ec22d023b2b05ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9400000000-5337214683f13f54d056 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9100000000-32ee0d43faf6fc5f3b5d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9200000000-671c013fc4d1dac20a80 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-8c8e2ef393b7120a8947 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dr-9000000000-87fa4d16144e2040e51c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-8900000000-18d54f6efff44295a164 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9100000000-9c03d4e17c83a0cc2910 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01vo-9000000000-103e80057dcb8a00001f | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0302221 |
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FooDB ID | FDB007929 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00001389 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 4444557 |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | C08295 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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