You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Livestock Metabolome Database.
Record Information
Version1.0
Creation Date2016-08-01 08:04:42 UTC
Update Date2016-08-01 19:18:39 UTC
LmdbLMDB00907
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiazolidine-4-carboxylic acid
DescriptionTimonacic, also known as DL-thiaproline or hepacom, 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 small amount of articles have been published on Timonacic.
Structure
Thumb
Synonyms
ValueSource
4-CarboxythiazolidineChEBI
4-Thiazolidinecarboxylic acidChEBI
Acide DL thiazolidine carboxylique-4ChEBI
Acide thiazolidine-4-carboxyliqueChEBI
DL-ThiaprolineChEBI
DL-Thiazolidinecarboxylic acidChEBI
ThiaprolineChEBI
Thiazolidine-4-carboxylic acidChEBI
Thiazolidinecarboxylic acidChEBI
TimonacicoChEBI
TimonacicumChEBI
HepacomKegg
4-ThiazolidinecarboxylateGenerator
DL-ThiazolidinecarboxylateGenerator
Thiazolidine-4-carboxylateGenerator
ThiazolidinecarboxylateGenerator
TimonacicChEBI
HeparegenMeSH
gamma-ThiaprolineMeSH
NorgamemMeSH
Thiazolidine-4-carboxylic acid, (R)-isomerMeSH
Thiazolidine-4-carboxylic acid, sodium saltMeSH
Chemical FormulaC4H7NO2S
Average Molecular Weight133.17
Monoisotopic Molecular Weight133.019749643
IUPAC Name1,3-thiazolidine-4-carboxylic acid
Traditional NameL-thioproline
CAS Registry NumberNot Available
SMILES
OC(=O)C1CSCN1
InChI Identifier
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
InChI KeyDZLNHFMRPBPULJ-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
  • Thiazolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.5ALOGPS
logP-2.7ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)2.59ChemAxon
pKa (Strongest Basic)7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.82 m³·mol⁻¹ChemAxon
Polarizability12.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002p-9100000000-6c2626645d5d6514ef22Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4r-9000000000-773f7cd3830c2105ba70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-4c7415eb5213815fcf90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9800000000-4d42ab7305bc5b6c53d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-9000000000-0543dfbddb2254f46d26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-584ea9d5a453dff96c8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9600000000-89fbcd989a3bde6ecc27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-9200000000-d8bc6a99fc8c3eaccb40Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Plasma
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
DrugBank IDDB12856
HMDB IDHMDB0258979
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9546
ChEBI ID64564
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available