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Threoninyl-Cysteine

July 21, 2017
Common Name

Threoninyl-Cysteine Description

Threoninyl-Cysteine is a dipeptide composed of threonine and cysteine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29058 (Threoninyl-Cysteine)

Synonyms

Value Source L-Threoninyl-L-cysteineHMDB T-C DipeptideHMDB TC DipeptideHMDB THR-CysHMDB Threonine cysteine dipeptideHMDB Threonine-cysteine dipeptideHMDB ThreoninylcysteineHMDB

Chemical Formlia

C7H14N2O4S Average Molecliar Weight

222.262 Monoisotopic Molecliar Weight

222.067427636 IUPAC Name

2-(2-amino-3-hydroxybutanamido)-3-slifanylpropanoic acid Traditional Name

2-(2-amino-3-hydroxybutanamido)-3-slifanylpropanoic acid CAS Registry Number

Not Available SMILES

CC(O)C(N)C(=O)NC(CS)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13)

InChI Key

CUTPSEKWUPZFLV-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Dipeptides Alternative Parents

  • N-acyl-alpha amino acids
  • Cysteine and derivatives
  • Alpha amino acid amides
  • N-acyl amines
  • Secondary carboxylic acid amides
  • Secondary alcohols
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Alkylthiols
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Alkylthiol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organopnictogen compound
  • Primary aliphatic amine
  • Alcohol
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organoslifur compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

    • Biofunction

    Not Available Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogP-3.96Extrapolated

    Predicted Properties

    Property Value Source Water Solubility7.73 mg/mLALOGPS logP-2.4ALOGPS logP-4ChemAxon logS-1.5ALOGPS pKa (Strongest Acidic)3.56ChemAxon pKa (Strongest Basic)7.92ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area112.65 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity51.48 m3·mol-1ChemAxon Polarizability21.18 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

    Not Available Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29058 Metagene Link

    HMDB29058 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: DHMEQ (racemate)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Hiruma-Shimizu K, Hosoguchi K, Liu Y, Fujitani N, Ohta T, Hinou H, Matsushita T, Shimizu H, Feizi T, Nishimura S: Chemical synthesis, folding, and structural insights into O-fucosylated epidermal growth factor-like repeat 12 of mouse Notch-1 receptor. J Am Chem Soc. 2010 Oct 27;132(42):14857-65. doi: 10.1021/ja105216u. [PubMed:20883017 ]

    PMID: 8957240

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