| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:20:36 UTC |
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| Update Date | 2016-11-09 01:18:04 UTC |
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| Accession Number | CHEM025354 |
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| Identification |
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| Common Name | S-Methyl-L-cysteine sulfoxide |
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| Class | Small Molecule |
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| Description | S-methyl-l-cysteine sulfoxide, also known as methiin, (l-ala)-(R)-isomer or kale anemia factor, 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-methyl-l-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-methyl-l-cysteine sulfoxide can be found in radish and soft-necked garlic, which makes S-methyl-l-cysteine sulfoxide a potential biomarker for the consumption of these food products. |
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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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| S-Methyl-L-cysteine sulphoxide | Generator | | S-Methyl-L-cysteinesulfoxide | MeSH | | S-Methylcysteine sulfoxide | MeSH | | Kale anemia factor | MeSH | | Methiin | MeSH | | Methiin, (DL-ala)-isomer | MeSH | | Methiin, (L-ala)-(R)-isomer | MeSH | | Methiin, (L-ala)-(S)-isomer | MeSH | | Methiin, (L-ala)-isomer | MeSH |
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| Chemical Formula | C4H9NO3S |
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| Average Molecular Mass | 151.184 g/mol |
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| Monoisotopic Mass | 151.030 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2R)-2-amino-3-methanesulfinylpropanoic acid |
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| Traditional Name | (2R)-2-amino-3-methanesulfinylpropanoic acid |
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| SMILES | CS(=O)C[C@H](N)C(O)=O |
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| InChI Identifier | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 |
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| InChI Key | ZZLHPCSGGOGHFW-BUKSALPDSA-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 | Not Available |
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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 | splash10-0pb9-1900000000-6406fa66149f6c6602ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-6900000000-b773d06742e122ac2a28 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-5c1fde1990793bbb99f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0w29-9800000000-af0f6a3a00346dca6aee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-a65095b3184afd8090d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03du-9000000000-29b39c5d0e8a0ec12f02 | 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 | Not Available |
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| FooDB ID | FDB003687 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 182092 |
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| Kegg Compound ID | Not Available |
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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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