Posted inUncategorized

Aspartyl-Glutamine

July 21, 2017
Common Name

Aspartyl-Glutamine Description

Aspartyl-Glutamine is a dipeptide composed of aspartate and glutamine. 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 HMDB28751 (Aspartyl-Glutamine)

Synonyms

Value Source Asp-GLNHMDB Aspartate glutamine dipeptideHMDB Aspartate-glutamine dipeptideHMDB AspartylglutamineHMDB D-Q DipeptideHMDB DQ DipeptideHMDB L-Aspartyl-L-glutamineHMDB

Chemical Formlia

C9H15N3O6 Average Molecliar Weight

261.2319 Monoisotopic Molecliar Weight

261.096085227 IUPAC Name

2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid Traditional Name

2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid CAS Registry Number

Not Available SMILES

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

InChI Identifier

InChI=1S/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)

InChI Key

GSMPSRPMQQDRIB-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

  • Glutamine and derivatives
  • Aspartic acid and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • N-acyl amines
  • Fatty acids and conjugates
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Primary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • Glutamine or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • 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-5.27Extrapolated

    Predicted Properties

    Property Value Source Water Solubility6.93 mg/mLALOGPS logP-3.6ALOGPS logP-5.4ChemAxon logS-1.6ALOGPS pKa (Strongest Acidic)2.98ChemAxon pKa (Strongest Basic)8.53ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area172.81 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity56.44 m3·mol-1ChemAxon Polarizability24.2 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

    HMDB28751 Metagene Link

    HMDB28751 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Exendin-4 (Acetate)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. van der Leij FR, Welling GW: Determination of beta-aspartylpeptidase activity in human faeces by high-performance liquid chromatography using pre-column derivatization with phenyl isothiocyanate. J Chromatogr. 1986 Nov 28;383(1):35-42. [PubMed:3818845 ]

    PMID: 8783206

    Last updated on