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Prolyl-Aspartate

July 21, 2017
Common Name

Prolyl-Aspartate Description

Prolyl-Aspartate is a dipeptide composed of proline and aspartate. 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 HMDB29013 (Prolyl-Aspartate)

Synonyms

Value Source L-Prolyl-L-aspartateHMDB P-D DipeptideHMDB PD DipeptideHMDB pro-AspHMDB Proline aspartate dipeptideHMDB Proline-aspartate dipeptideHMDB ProlylaspartateHMDB

Chemical Formlia

C9H14N2O5 Average Molecliar Weight

230.2179 Monoisotopic Molecliar Weight

230.090271568 IUPAC Name

2-(pyrrolidin-2-ylformamido)butanedioic acid Traditional Name

2-(pyrrolidin-2-ylformamido)butanedioic acid CAS Registry Number

Not Available SMILES

OC(=O)CC(NC(=O)C1CCCN1)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)

InChI Key

GLEOIKLQBZNKJZ-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

  • Aspartic acid and derivatives
  • Proline and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Pyrrolidinecarboxamides
  • Heterocyclic fatty acids
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Amino acids
  • Dialkylamines
  • Carboxylic acids
  • Azacyclic compounds
  • Carbonyl compounds
  • Hydrocarbon derivatives
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Heterocyclic fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic 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-4.04Extrapolated

    Predicted Properties

    Property Value Source Water Solubility6.94 mg/mLALOGPS logP-2.8ALOGPS logP-3.8ChemAxon logS-1.5ALOGPS pKa (Strongest Acidic)3.33ChemAxon pKa (Strongest Basic)9.81ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area115.73 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity51.4 m3·mol-1ChemAxon Polarizability21.67 Å3ChemAxon Number of Rings1ChemAxon 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

    HMDB29013 Metagene Link

    HMDB29013 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Bisindolylmaleimide I

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

    PMID: 19329329

    Last updated on