Posted inUncategorized

Aspartyl-Hydroxyproline

July 21, 2017
Common Name

Aspartyl-Hydroxyproline Description

Aspartyl-Hydroxyproline is a dipeptide composed of aspartate and hydroxyproline. 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 HMDB28754 (Aspartyl-Hydroxyproline)

Synonyms

Not Available Chemical Formlia

C9H14N2O6 Average Molecliar Weight

246.2173 Monoisotopic Molecliar Weight

246.08518619 IUPAC Name

1-(2-amino-3-carboxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid Traditional Name

1-(2-amino-3-carboxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid CAS Registry Number

Not Available SMILES

NC(CC(O)=O)C(=O)N1CC(O)CC1C(O)=O

InChI Identifier

InChI=1S/C9H14N2O6/c10-5(2-7(13)14)8(15)11-3-4(12)1-6(11)9(16)17/h4-6,12H,1-3,10H2,(H,13,14)(H,16,17)

InChI Key

WJDUWENBTQEKDZ-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

  • Proline and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Pyrrolidine carboxylic acids
  • N-acylpyrrolidines
  • Hydroxy fatty acids
  • Heterocyclic fatty acids
  • Dicarboxylic acids and derivatives
  • Tertiary carboxylic acid amides
  • Secondary alcohols
  • Amino acids
  • Azacyclic compounds
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen 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-4.98Extrapolated

    Predicted Properties

    Property Value Source Water Solubility32.4 mg/mLALOGPS logP-3.5ALOGPS logP-5.2ChemAxon logS-0.88ALOGPS pKa (Strongest Acidic)2.98ChemAxon pKa (Strongest Basic)8.52ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area141.16 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity52.84 m3·mol-1ChemAxon Polarizability22.13 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

    HMDB28754 Metagene Link

    HMDB28754 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Glucagon

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

    PMID: 22318950

    Last updated on