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Asparaginyl-Histidine

July 21, 2017
Common Name

Asparaginyl-Histidine Description

Asparaginyl-Histidine is a dipeptide composed of asparagine and histidine. 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 HMDB28733 (Asparaginyl-Histidine)

Synonyms

Value Source Asn-hisHMDB Asparagine histidine dipeptideHMDB Asparagine-histidine dipeptideHMDB AsparaginylhistidineHMDB L-Asparaginyl-L-histidineHMDB N-H DipeptideHMDB NH DipeptideHMDB

Chemical Formlia

C10H15N5O4 Average Molecliar Weight

269.2572 Monoisotopic Molecliar Weight

269.112403993 IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-(1H-imidazol-5-yl)propanoic acid Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-(3H-imidazol-4-yl)propanoic acid CAS Registry Number

Not Available SMILES

NC(CC(N)=O)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C10H15N5O4/c11-6(2-8(12)16)9(17)15-7(10(18)19)1-5-3-13-4-14-5/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)

InChI Key

FFMIYIMKQIMDPK-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

  • Histidine and derivatives
  • Asparagine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Imidazolyl carboxylic acids and derivatives
  • N-acyl amines
  • Heteroaromatic compounds
  • Secondary carboxylic acid amides
  • Primary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Azacyclic compounds
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Organopnictogen compounds
  • Carbonyl compounds
  • Organic oxides

    • Substituents

  • Alpha-dipeptide
  • Histidine or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic 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-5.37Extrapolated

    Predicted Properties

    Property Value Source Water Solubility8.15 mg/mLALOGPS logP-3.2ALOGPS logP-5ChemAxon logS-1.5ALOGPS pKa (Strongest Acidic)3.26ChemAxon pKa (Strongest Basic)7.44ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area164.19 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity63.21 m3·mol-1ChemAxon Polarizability25.59 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

    HMDB28733 Metagene Link

    HMDB28733 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: IT1t

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

    PMID: 11906956

    Last updated on