Showing metabocard for Lanthionine ketimine (BMDB0004823)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:45 UTC
Update Date2020-05-11 19:30:32 UTC
BMDB IDBMDB0004823
Secondary Accession Numbers
  • BMDB04823
Metabolite Identification
Common NameLanthionine ketimine
DescriptionLanthionine ketimine belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Lanthionine ketimine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,6-Dihydro-2H-1,4-thiazine-3,5-dicarboxylateHMDB
Lanthionine ketimineMeSH
Chemical FormulaC6H7NO4S
Average Molecular Weight189.189
Monoisotopic Molecular Weight189.009578407
IUPAC Name3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid
Traditional Namelanthionine ketimine
CAS Registry Number83923-11-9
SMILES
OC(=O)C1CSCC(=N1)C(O)=O
InChI Identifier
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChI KeyXIVVIYYWXOMYOD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Ketimine
  • Carboxylic acid
  • Thioether
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-0.29ALOGPS
logP0.17ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.49 m³·mol⁻¹ChemAxon
Polarizability16.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004823
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023431
KNApSAcK IDNot Available
Chemspider ID118424
KEGG Compound IDNot Available
BioCyc IDCPD-16728
BiGG IDNot Available
Wikipedia LinkLanthionine_ketimine
METLIN ID7085
PubChem Compound134340
PDB IDNot Available
ChEBI ID89479
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available