| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:53:48 UTC |
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| Update Date | 2016-11-09 01:09:24 UTC |
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| Accession Number | CHEM004700 |
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| Identification |
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| Common Name | DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE |
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| Class | Small Molecule |
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| Description | (±)-s-methylmethionine chloride, also known as mmsc or methionylmethylsulfonium chloride, belongs to methionine and derivatives class of compounds. Those are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (±)-s-methylmethionine chloride is slightly soluble (in water) and a moderately acidic compound (based on its pKa). |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- ToxCast & Tox21 Chemicals
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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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| DL-Methionine-S-methylsulfonium chloride | MeSH | | MMSC | MeSH | | Methionylmethylsulfonium chloride | MeSH | | DL-Met-S-methylsulfonium chloride | MeSH |
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| Chemical Formula | C6H14ClNO2S |
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| Average Molecular Mass | 199.699 g/mol |
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| Monoisotopic Mass | 199.043 g/mol |
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| CAS Registry Number | 3493-12-7 |
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| IUPAC Name | (3-amino-3-carboxypropyl)dimethylsulfanium chloride |
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| Traditional Name | S-methylmethionine chloride |
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| SMILES | [Cl-].C[S+](C)CCC(N)C(O)=O |
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| InChI Identifier | InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H |
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| InChI Key | MYGVPKMVGSXPCQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Methionine and derivatives |
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| Alternative Parents | |
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| Substituents | - Methionine or derivatives
- Alpha-amino acid
- Thia fatty acid
- Fatty acid
- Fatty acyl
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Organic chloride salt
- Organic oxygen compound
- Organic salt
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Carbonyl group
- Amine
- Organic nitrogen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0il4-9500000000-7b1b20a17b5e80c13971 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uyi-0910000000-4341c7196f043a8f930f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfr-3900000000-fb37a58ffe19b6c83eff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05di-9300000000-0d296fd2a382d4abd0c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3900000000-2d34905ba9ee0239743c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000b-9700000000-8ee258cb0bad4b507dc2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000t-9000000000-bdd8e08fc2ba69221b50 | 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 | HMDB0038671 |
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| FooDB ID | FDB018071 |
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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 | Not Available |
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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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