Selenocystathionine
PubChem CID: 98223
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| Compound Synonyms | Selenocystathionine, 2196-58-9, SeCysta, selenocystathionines, 2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid, CHEBI:26630, DTXSID60944557, 2-amino-4-(2-amino-2-carboxyethyl)selanylbutanoic acid, 2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid, 2-Amino-4-((2-amino-2-carboxyethyl)selanyl)butyrate, 2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyrate, 2-Amino-4-((2-amino-2-carboxyethyl)selanyl)butanoic acid, 2-Amino-4-((2-amino-2-carboxyethyl)selanyl)butyric acid, NSC-90812, 2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)selanylbutanoic acid, 2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoate, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-Butanoate, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-Butanoic acid, DTXCID901372897, NSC90812, Q27103094 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Pathway Kegg Map Id | map00450 |
| Description | Selenocystathionine is formed from Selenohomocysteine by the enzyme cystathionine beta-synthase (EC 4.2.1.22), as a by-product of cystathionine synthesis. Selenocystathionine is consumed in the diet, and is one of the main compounds present in plants that tend to hyperaccumulate selenium and use it as an elemental plant defense mechanism. (PMID: 10026151, 6456763, 16920881) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | O43252, O95340, P32929 |
| Iupac Name | 2-amino-4-(2-amino-2-carboxyethyl)selanylbutanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C7H14N2O4Se |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNWYDQPOUQRDLY-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.423 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | -1.106 |
| Synonyms | 2-amino-4-((2-amino-2-carboxyethyl)seleno)-Butanoate, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-Butanoic acid, 2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoate, 2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acid, 2-amino-4-[(2-amino-2-Carboxyethyl)selanyl]butyrate, 2-amino-4-[(2-amino-2-Carboxyethyl)selanyl]butyric acid, Selenate, Selenic acid, Selenocystathionine, Selenocystathionines |
| Substituent Name | Alpha-amino acid, Amino fatty acid, Fatty acyl, Fatty acid, Dicarboxylic acid or derivatives, Selenoether, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organoselenium compound, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aliphatic acyclic compound |
| Compound Name | Selenocystathionine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.012 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.012 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 269.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | 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) |
| Smiles | C(C[Se]CC(C(=O)O)N)C(C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients