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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2023-02-21 17:29:09 UTC
HMDB IDHMDB0059611
Secondary Accession Numbers
  • HMDB59611
Metabolite Identification
Common NameThiomorpholine 3-carboxylate
DescriptionThiomorpholine 3-carboxylate, also known as 3-thiomorpholinecarboxylic acid or 1,4-tmca, 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). Thiomorpholine 3-carboxylate is a very strong basic compound (based on its pKa). A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position.
Structure
Thumb
Synonyms
ValueSource
1,4-Thiomorpholine-3-carboxylic acidChEBI
3-Thiomorpholinecarboxylic acidChEBI
1,4-Thiomorpholine-3-carboxylateGenerator
3-ThiomorpholinecarboxylateGenerator
Thiomorpholine 3-carboxylic acidGenerator
Thiomorpholine-3-carboxylateHMDB
1,4-TMCAHMDB
Thiomorpholine 3-carboxylateChEBI
Chemical FormulaC5H9NO2S
Average Molecular Weight147.195
Monoisotopic Molecular Weight147.035399227
IUPAC Namethiomorpholine-3-carboxylic acid
Traditional Namethiomorpholine 3-carboxylate
CAS Registry NumberNot Available
SMILES
OC(=O)C1CSCCN1
InChI Identifier
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChI KeyJOKIQGQOKXGHDV-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
  • Thiomorpholine-3-carboxylic acid
  • 1,4-thiazinane
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03901
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440159
PDB IDNot Available
ChEBI ID17195
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Not Available
Specific function:
Specifically catalyzes the reduction of imine bonds in brain substrates that may include cystathionine ketimine (CysK) and lanthionine ketimine (LK). Binds thyroid hormone which is a strong reversible inhibitor. Presumably involved in the regulation of the free intracellular concentration of triiodothyronine and access to its nuclear receptors.
Gene Name:
CRYM
Uniprot ID:
Q14894
Molecular weight:
29425.425
Reactions
Thiomorpholine 3-carboxylate + NAD(P)(+) → 3,4-dehydro-thiomorpholine-3-carboxylate + NAD(P)Hdetails