Posted inUncategorized

Asparaginyl-Tryptophan

July 21, 2017
Common Name

Asparaginyl-Tryptophan Description

Asparaginyl-Tryptophan is a dipeptide composed of asparagine 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 HMDB28742 (Asparaginyl-Tryptophan)

Synonyms

Value Source Asn-TRPHMDB Asparagine tryptophan dipeptideHMDB Asparagine-tryptophan dipeptideHMDB AsparaginyltryptophanHMDB L-Asparaginyl-L-tryptophanHMDB N-W DipeptideHMDB NW DipeptideHMDB

Chemical Formlia

C15H18N4O4 Average Molecliar Weight

318.3278 Monoisotopic Molecliar Weight

318.132805084 IUPAC Name

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

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

Not Available SMILES

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

InChI Identifier

InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)

InChI Key

RGGVDKVXLBOLNS-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

  • Asparagine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Indolyl carboxylic acids and derivatives
  • 3-alkylindoles
  • Substituted pyrroles
  • Benzenoids
  • N-acyl amines
  • Heteroaromatic compounds
  • Secondary carboxylic acid amides
  • Primary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Azacyclic compounds
  • Monocarboxylic acids and derivatives
  • Monoalkylamines
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Organic oxides

    • Substituents

  • Alpha-dipeptide
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • N-acyl-amine
  • Substituted pyrrole
  • Fatty amide
  • Benzenoid
  • Fatty acyl
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • 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-3.07Extrapolated

    Predicted Properties

    Property Value Source Water Solubility0.78 mg/mLALOGPS logP-1.6ALOGPS logP-3.1ChemAxon logS-2.6ALOGPS pKa (Strongest Acidic)3.7ChemAxon pKa (Strongest Basic)7.35ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area151.3 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity81.36 m3·mol-1ChemAxon Polarizability31.99 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

    HMDB28742 Metagene Link

    HMDB28742 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: WAY-200070

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 17105921

    Last updated on