| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:51:01 UTC |
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| Update Date | 2016-11-09 01:17:34 UTC |
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| Accession Number | CHEM022757 |
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| Identification |
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| Common Name | Selenocystathionine |
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| Class | Small Molecule |
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| Description | Selenocystathionine, also known as selenocystathionine, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Selenocystathionine exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. Selenocystathionine exists in all living species, ranging from bacteria to humans. Selenocystathionine participates in a number of enzymatic reactions, within cattle. In particular, Selenocystathionine can be converted into selenocysteine and 2-ketobutyric acid through the action of the enzyme cystathionine gamma-lyase. In addition, Selenocystathionine can be biosynthesized from L-serine and selenohomocysteine through the action of the enzyme cystathionine beta-synthase. In cattle, selenocystathionine is involved in the metabolic pathway called the selenoamino acid metabolism pathway. |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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| 2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid | ChEBI | | Selenocystathionines | ChEBI | | 2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyrate | Generator | | 2-Amino-4-((2-amino-2-carboxyethyl)seleno)-butanoate | HMDB | | 2-Amino-4-((2-amino-2-carboxyethyl)seleno)-butanoic acid | HMDB | | 2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoate | HMDB | | 2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acid | HMDB | | SeCysta | HMDB |
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| Chemical Formula | C7H14N2O4Se |
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| Average Molecular Mass | 269.160 g/mol |
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| Monoisotopic Mass | 270.012 g/mol |
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| CAS Registry Number | 2196-58-9 |
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| IUPAC Name | 2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid |
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| Traditional Name | selenocystathionine |
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| SMILES | NC(CC[Se]CC(N)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) |
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| InChI Key | ZNWYDQPOUQRDLY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acids. 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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| 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 | Alpha amino acids |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Amino acid
- Carboxylic acid
- Selenoether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organoselenium compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- 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 | splash10-002f-9420000000-a9e99a8fd86be0c5402a | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-006w-9610000000-67eb14a8bbb4d03ea463 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fr-2290000000-f2bec65ba3fa54257a2a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1490000000-c8e7ba1b974d80ad06fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ba-4900000000-44733d945ca0a2123bdd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0910000000-949e30f57858894ebee4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uy0-5980000000-44fdd01e4d44e8a390bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9600000000-a128c15c6924127ebb1b | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0006343 |
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| FooDB ID | FDB023895 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | 46314 |
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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 | 88693 |
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| ChEBI ID | 26630 |
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| PubChem Compound ID | 98223 |
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| Kegg Compound ID | C05699 |
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| YMDB ID | YMDB16184 |
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| ECMDB ID | ECMDB06343 |
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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 | | 1. Neuhierl B, Thanbichler M, Lottspeich F, Bock A: A family of S-methylmethionine-dependent thiol/selenol methyltransferases. Role in selenium tolerance and evolutionary relation. J Biol Chem. 1999 Feb 26;274(9):5407-14. | | 2. Esaki N, Nakamura T, Tanaka H, Suzuki T, Morino Y, Soda K: Enzymatic synthesis of selenocysteine in rat liver. Biochemistry. 1981 Jul 21;20(15):4492-6. | | 3. Freeman JL, Zhang LH, Marcus MA, Fakra S, McGrath SP, Pilon-Smits EA: Spatial imaging, speciation, and quantification of selenium in the hyperaccumulator plants Astragalus bisulcatus and Stanleya pinnata. Plant Physiol. 2006 Sep;142(1):124-34. Epub 2006 Aug 18. |
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