| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-05-05 15:49:34 UTC |
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| Update Date | 2020-05-05 18:40:49 UTC |
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| BMDB ID | BMDB0109670 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | L-3-Cyanoalanine |
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| Description | L-3-Cyanoalanine, also known as L-beta-cyanoalanine, 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. L-3-Cyanoalanine is a very strong basic compound (based on its pKa). L-3-Cyanoalanine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, L-3-Cyanoalanine has been detected, but not quantified in, several different foods, such as summer savories, orange bell peppers, red rices, mixed nuts, and green bell peppers. This could make L-3-cyanoalanine a potential biomarker for the consumption of these foods. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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| Structure | |
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| Synonyms | | Value | Source |
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| L-beta-Cyanoalanine | ChEBI, KEGG | | L-b-Cyanoalanine | Generator | | L-β-Cyanoalanine | Generator | | beta-Cyanoalanine | MeSH, HMDB | | 3-Cyanoalanine | MeSH, HMDB | | beta-Cyano-L-alanine | MeSH, HMDB | | 3-Cyanoalanine, (L)-isomer | MeSH, HMDB | | L-3-Cyanoalanine | KEGG, ChEBI | | (2S)-2-Amino-3-cyanopropanoic acid | HMDB | | (2S)-2-Amino-3-cyanopropionic acid | HMDB | | 2-Amino-3-cyanopropanoic acid | HMDB | | 2-Amino-3-cyanopropionic acid | HMDB | | 3-Cyano-L-alanine | HMDB | | L-2-Amino-3-cyanopropanoic acid | HMDB | | L-2-Amino-3-cyanopropionic acid | HMDB | | β-Cyano-L-alanine | HMDB | | β-Cyanoalanine | HMDB |
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| Chemical Formula | C4H6N2O2 |
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| Average Molecular Weight | 114.1026 |
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| Monoisotopic Molecular Weight | 114.042927446 |
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| IUPAC Name | (2S)-2-amino-3-cyanopropanoic acid |
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| Traditional Name | 3-cyanoalanine |
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| CAS Registry Number | Not Available |
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| SMILES | N[C@@H](CC#N)C(O)=O |
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| InChI Identifier | InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 |
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| InChI Key | BXRLWGXPSRYJDZ-VKHMYHEASA-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
- Fatty acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonitrile
- Nitrile
- Amine
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen 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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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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