Showing metabocard for Cystathionine sulfoxide (BMDB0002399)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:55:08 UTC
Update Date2020-04-22 15:10:57 UTC
BMDB IDBMDB0002399
Secondary Accession Numbers
  • BMDB02399
Metabolite Identification
Common NameCystathionine sulfoxide
DescriptionCystathionine sulfoxide belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on Cystathionine sulfoxide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cystathionine sulphoxideGenerator
[R-(R*,s*)]-2-amino-4-[(2-amino-2-carboxyethyl)sulfinyl]-butanoateHMDB
[R-(R*,s*)]-2-amino-4-[(2-amino-2-carboxyethyl)sulfinyl]-butanoic acidHMDB
(2S)-2-Amino-4-[(2R)-2-amino-2-carboxyethanesulfinyl]butanoateGenerator, HMDB
(2S)-2-Amino-4-[(2R)-2-amino-2-carboxyethanesulphinyl]butanoateGenerator, HMDB
(2S)-2-Amino-4-[(2R)-2-amino-2-carboxyethanesulphinyl]butanoic acidGenerator, HMDB
Cystathionine sulfoxideMeSH
Chemical FormulaC7H14N2O5S
Average Molecular Weight238.261
Monoisotopic Molecular Weight238.062342258
IUPAC Name(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethanesulfinyl]butanoic acid
Traditional Namecystathionine sulfoxide
CAS Registry Number54927-81-0
SMILES
N[C@@H](CCS(=O)C[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15?/m0/s1
InChI KeyJNUGGJHCMRWUDV-FMMPLYQGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Sulfoxide
  • Amino acid
  • Carboxylic acid
  • Sulfinyl compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.2ALOGPS
logP-7.8ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)1.33ChemAxon
pKa (Strongest Basic)9.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area143.71 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability22.81 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 IDHMDB0002399
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022995
KNApSAcK IDNot Available
Chemspider ID149828
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6666
PubChem Compound171386
PDB IDNot Available
ChEBI ID174226
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available