Record Information
Version1.0
Creation date2011-09-21 00:36:31 UTC
Update date2015-07-21 06:57:55 UTC
Primary IDFDB023895
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSelenocystathionine
DescriptionSelenocystathionine 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]
CAS Number2196-58-9
Structure
Thumb
Synonyms
SynonymSource
2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acidChEBI
SelenocystathioninesChEBI
2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyrateGenerator
2-Amino-4-((2-amino-2-carboxyethyl)seleno)-butanoateHMDB
2-Amino-4-((2-amino-2-carboxyethyl)seleno)-butanoic acidHMDB
2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoateHMDB
2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acidHMDB
SeCystaHMDB
2-amino-4-((2-amino-2-carboxyethyl)seleno)-Butanoatehmdb
2-amino-4-((2-amino-2-carboxyethyl)seleno)-Butanoic acidhmdb
2-amino-4-[(2-amino-2-Carboxyethyl)selanyl]butyrateGenerator
2-amino-4-[(2-amino-2-Carboxyethyl)selanyl]butyric acidChEBI
Selenatehmdb
Selenic acidhmdb
Selenocystathioninehmdb
Predicted Properties
PropertyValueSource
Water Solubility86.8 g/LALOGPS
logP-4ALOGPS
logP-7.4ChemAxon
logS-0.49ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.89 m³·mol⁻¹ChemAxon
Polarizability21.05 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14N2O4Se
IUPAC name2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid
InChI IdentifierInChI=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 KeyZNWYDQPOUQRDLY-UHFFFAOYSA-N
Isomeric SMILESNC(CC[Se]CC(N)C(O)=O)C(O)=O
Average Molecular Weight269.16
Monoisotopic Molecular Weight270.011878774
Classification
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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha 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 FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID88693
ChEMBL IDNot Available
KEGG Compound IDC05699
Pubchem Compound ID98223
Pubchem Substance IDNot Available
ChEBI ID18170
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06343
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID46314
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSelenate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1PAPSS1O43252
Cystathionine gamma-lyaseCTHP32929
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2PAPSS2O95340
Pathways
NameSMPDB LinkKEGG Link
Selenoamino Acid MetabolismSMP00029 map00450
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference