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Cysteinyl-Tryptophan

July 21, 2017
Common Name

Cysteinyl-Tryptophan Description

Cysteinyl-Tryptophan is a dipeptide composed of cysteine and tryptophan. 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 HMDB28786 (Cysteinyl-Tryptophan)

Synonyms

Value Source C-W DipeptideHMDB CW DipeptideHMDB Cys-TRPHMDB Cysteine tryptophan dipeptideHMDB Cysteine-tryptophan dipeptideHMDB CysteinyltryptophanHMDB L-Cysteinyl-L-tryptophanHMDB

Chemical Formlia

C14H17N3O3S Average Molecliar Weight

307.368 Monoisotopic Molecliar Weight

307.099062115 IUPAC Name

2-(2-amino-3-slifanylpropanamido)-3-(1H-indol-3-yl)propanoic acid Traditional Name

2-(2-amino-3-slifanylpropanamido)-3-(1H-indol-3-yl)propanoic acid CAS Registry Number

Not Available SMILES

NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C14H17N3O3S/c15-10(7-21)13(18)17-12(14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)

InChI Key

SYELGNBERZZXAG-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
  • Alpha amino acid amides
  • Indolyl carboxylic acids and derivatives
  • Cysteine and derivatives
  • 3-alkylindoles
  • Substituted pyrroles
  • Benzenoids
  • Heteroaromatic compounds
  • Secondary carboxylic acid amides
  • Amino acids
  • Alkylthiols
  • Monocarboxylic acids and derivatives
  • Azacyclic compounds
  • Carboxylic acids
  • Organic oxides
  • Monoalkylamines
  • Carbonyl compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organoslifur compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic 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-1.58Extrapolated

    Predicted Properties

    Property Value Source Water Solubility0.052 mg/mLALOGPS logP-0.93ALOGPS logP-1.6ChemAxon logS-3.8ALOGPS pKa (Strongest Acidic)3.81ChemAxon pKa (Strongest Basic)8.07ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area108.21 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity81.23 m3·mol-1ChemAxon Polarizability31.72 Å3ChemAxon Number of Rings2ChemAxon 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

    HMDB28786 Metagene Link

    HMDB28786 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: MK-0557

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Kulesza A, Mitric R, Bonacic-Koutecky V: Theoretical study of structural and optical properties of noble metal cluster-dipeptide hybrids at defect centers of MgO. Phys Chem Chem Phys. 2012 Jul 14;14(26):9330-5. doi: 10.1039/c2cp23500e. Epub 2012 Jan 25. [PubMed:22278638 ]

    PMID: 11956966

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