Showing metabocard for Selenocystine (BMDB0004122)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:08:03 UTC
Update Date2020-04-22 15:13:22 UTC
BMDB IDBMDB0004122
Secondary Accession Numbers
  • BMDB04122
Metabolite Identification
Common NameSelenocystine
DescriptionSelenocystine 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). Selenocystine is possibly soluble (in water) and a very strong basic compound (based on its pKa). In cattle, selenocystine is involved in the metabolic pathway called the selenoamino acid metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3'-DiselenobisalanineChEBI
3,3'-DiselenodialanineChEBI
Selenocystine, (D)-isomerMeSH
Selenocystine, (DL)-isomerMeSH
Selenocystine, (L)-isomerMeSH
D,L-SelenocystineHMDB
DL-SelenocystineHMDB
Selenium cystineHMDB
seleno-DL-CystineHMDB
Chemical FormulaC6H12N2O4Se2
Average Molecular Weight334.09
Monoisotopic Molecular Weight335.912750538
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid
Traditional Nameselenocystine
CAS Registry Number1464-43-3
SMILES
NC(C[Se][Se]CC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChI KeyJULROCUWKLNBSN-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).
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
  • Diselenide group
  • Amino acid
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organoselenium compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.2 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.9ALOGPS
logP-7.9ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)0.64ChemAxon
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.51 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004122
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023316
KNApSAcK IDNot Available
Chemspider ID14376
KEGG Compound IDC05704
BioCyc IDCPD0-1562
BiGG IDNot Available
Wikipedia LinkSelenocysteine
METLIN ID7020
PubChem Compound15104
PDB IDNot Available
ChEBI ID28553
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available