| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:28:48 UTC |
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| Update Date | 2016-11-09 01:22:50 UTC |
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| Accession Number | CHEM042982 |
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| Identification |
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| Common Name | acetylmethionine |
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| Class | Small Molecule |
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| Description | An N-acetyl-D-amino acid in which the amino acid is D-methionine. |
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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-Acetamido-4-(methylsulfanyl)butanoic acid | ChEBI | | (2R)-N-Acetylmethionine | ChEBI | | (R)-N-Acetylmethionine | ChEBI | | (2R)-2-Acetamido-4-(methylsulfanyl)butanoate | Generator | | (2R)-2-Acetamido-4-(methylsulphanyl)butanoate | Generator | | (2R)-2-Acetamido-4-(methylsulphanyl)butanoic acid | Generator |
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| Chemical Formula | C7H13NO3S |
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| Average Molecular Mass | 191.248 g/mol |
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| Monoisotopic Mass | 191.062 g/mol |
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| CAS Registry Number | 1115-47-5 |
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| IUPAC Name | (2R)-2-acetamido-4-(methylsulfanyl)butanoic acid |
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| Traditional Name | D-methionine, N-acetyl- |
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| SMILES | CSCC[C@@H](NC(C)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1 |
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| InChI Key | XUYPXLNMDZIRQH-ZCFIWIBFSA-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
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Thia fatty acid
- Fatty acid
- Fatty acyl
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0007-9200000000-593631423519da8c158b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0007-0900000000-8da1e26b14b4f20b26e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-2900000000-46f1e969fb3020741917 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fca-9500000000-733b152217c5f9f59d24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0005-5900000000-1c54110ef2f24b1684c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9500000000-ecf88bae7840cbe842b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-b10d0e5cf3369109c9c1 | 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 | Not Available |
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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 | 85210 |
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| PubChem Compound ID | 6991987 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | YMDB00991 |
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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 | |
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