5-hydroxyindole thiazolidine carboxylate (PAMDB120039)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120039
Identification
Name: 5-hydroxyindole thiazolidine carboxylate
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 5-hydroxyindole thiazolidine carboxylic acid
Chemical Formula: C13H14N2O3S
Average Molecular Weight: 278.325
Monoisotopic Molecular Weight: 278.0725
InChI Key: DFSPELNJAJEWOM-UHFFFAOYSA-N
InChI:InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18)
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(O)(=O)C1(CSC(N1)CC2(=CNC3(C2=CC(O)=CC=3)))
Chemical Taxonomy
Taxonomy DescriptionThis compound 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.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Hydroxyindole
  • Indole
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Thiazolidine
  • Heteroaromatic compound
  • Amino acid
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-11670)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight278.326 g/molPubChem
XLogP3-AA-0.5 PubChem
Hydrogen Bond Donor Count4 PubChem
Hydrogen Bond Acceptor Count5 PubChem
Rotatable Bond Count3 PubChem
Exact Mass278.073 g/molPubChem
Monoisotopic Mass278.073 g/molPubChem
Topological Polar Surface Area111 A^2PubChem
Heavy Atom Count19 PubChem
Formal Charge0 PubChem
Complexity355 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
5-hydroxyindole acetaldehyde + L-Cysteine → 5-hydroxyindole thiazolidine carboxylate + Water
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEMSPIDER169392
    PUBCHEM195334