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Tryptophyl-Aspartate

July 21, 2017
Common Name

Tryptophyl-Aspartate Description

Tryptophyl-Aspartate is a dipeptide composed of tryptophan 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 HMDB29079 (Tryptophyl-Aspartate)

Synonyms

Value Source L-Tryptophyl-L-aspartateHMDB TRP-AspHMDB Tryptophan aspartate dipeptideHMDB Tryptophan-aspartate dipeptideHMDB TryptophylaspartateHMDB W-D DipeptideHMDB WD DipeptideHMDB

Chemical Formlia

C15H17N3O5 Average Molecliar Weight

319.3126 Monoisotopic Molecliar Weight

319.116820669 IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]butanedioic acid Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]butanedioic acid CAS Registry Number

Not Available SMILES

NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)

InChI Key

PEEAINPHPNDNGE-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
  • Acyl homoserines
  • N-acyl-alpha amino acids
  • Tryptamines and derivatives
  • Alpha amino acid amides
  • 3-alkylindoles
  • Aralkylamines
  • Substituted pyrroles
  • Benzenoids
  • Dicarboxylic acids and derivatives
  • Heteroaromatic compounds
  • Secondary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Azacyclic compounds
  • Carbonyl compounds
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • Acyl-homoserine
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Triptan
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • Fatty acyl
  • Substituted pyrrole
  • Benzenoid
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Pyrrole
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen 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-2.61Extrapolated

    Predicted Properties

    Property Value Source Water Solubility0.35 mg/mLALOGPS logP-1.5ALOGPS logP-2.4ChemAxon logS-3ALOGPS pKa (Strongest Acidic)3.44ChemAxon pKa (Strongest Basic)7.96ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area145.51 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity79.54 m3·mol-1ChemAxon Polarizability31.51 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

    HMDB29079 Metagene Link

    HMDB29079 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GGTI298

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Joshi S, Ghosh I, Pokhrel S, Madler L, Nau WM: Interactions of amino acids and polypeptides with metal oxide nanoparticles probed by fluorescent indicator adsorption and displacement. ACS Nano. 2012 Jun 26;6(6):5668-79. doi: 10.1021/nn301669t. Epub 2012 May 22. [PubMed:22591378 ]

    PMID: 22692564

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