Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:54 UTC |
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Update date | 2019-11-26 02:59:30 UTC |
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Primary ID | FDB003685 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-Allylmercaptocysteine |
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Description | S-allylmercaptocysteine, also known as samc cpd, 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-allylmercaptocysteine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-allylmercaptocysteine can be found in soft-necked garlic, which makes S-allylmercaptocysteine a potential biomarker for the consumption of this food product. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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(2R)-2-Amino-3-(prop-2-en-1-yldisulfanyl)propanoate | Generator | (2R)-2-Amino-3-(prop-2-en-1-yldisulphanyl)propanoate | Generator | (2R)-2-Amino-3-(prop-2-en-1-yldisulphanyl)propanoic acid | Generator | SAMC CPD | MeSH |
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Predicted Properties | |
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Chemical Formula | C6H11NO2S2 |
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IUPAC name | (2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid |
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InChI Identifier | InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 |
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InChI Key | WYQZZUUUOXNSCS-YFKPBYRVSA-N |
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Isomeric SMILES | N[C@@H](CSSCC=C)C(O)=O |
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Average Molecular Weight | 193.287 |
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Monoisotopic Molecular Weight | 193.023119981 |
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Classification |
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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
- Organic disulfide
- Allyl sulfur compound
- Amino acid
- Dialkyldisulfide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002e-3900000000-4876a22f2f5ba0f6b534 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9700000000-f5a09d9642a467e1ab95 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9100000000-90a11e14655d14dd0759 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6x-2900000000-46e79a840d9788690d1c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9500000000-67ea0c44aca85ab5935f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dr-9200000000-9ed68e236dd62b90a9d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-3900000000-ca59010d3f9780383982 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9300000000-97c1a9e6c247b7c154d3 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-022c-9000000000-f47f398ed4b7f5a88204 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-3900000000-dbab91aedbd0966c5178 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9200000000-e2303ad560ff9000005c | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-9000000000-e2cac89c0f3fb508329c | 2021-10-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | S-ALLYLMERCAPTOCYSTEINE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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