ContaminantDB: Selenocystathionine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:51:01 UTC

Update Date

2016-11-09 01:17:34 UTC

Accession Number

CHEM022757

Identification

Common Name

Selenocystathionine

Class

Small Molecule

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.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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

Chemical Formula

C₇H₁₄N₂O₄Se

Average Molecular Mass

269.160 g/mol

Monoisotopic Mass

270.012 g/mol

CAS Registry Number

2196-58-9

IUPAC Name

2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid

Traditional Name

selenocystathionine

SMILES

NC(CC[Se]CC(N)C(O)=O)C(O)=O

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)

InChI Key

ZNWYDQPOUQRDLY-UHFFFAOYSA-N

Chemical Taxonomy

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

selenoamino acid (CHEBI:26630 )
cystathionines (CHEBI:26630 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	86.8 g/L	ALOGPS
logP	-4	ALOGPS
logP	-7.4	ChemAxon
logS	-0.49	ALOGPS
pKa (Strongest Acidic)	1.2	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.89 m³·mol⁻¹	ChemAxon
Polarizability	21.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
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