Posted inUncategorized

Tyrosyl-Alanine

July 21, 2017
Common Name

Tyrosyl-Alanine Description

Tyrosyl-Alanine is a dipeptide composed of tyrosine and alanine. 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 HMDB29098 (Tyrosyl-Alanine)

Synonyms

Value Source L-Tyrosyl-L-alanineHMDB Tyr-alaHMDB Tyrosine alanine dipeptideHMDB Tyrosine-alanine dipeptideHMDB TyrosylalanineHMDB Y-a dipeptideHMDB YA dipeptideHMDB

Chemical Formlia

C12H16N2O4 Average Molecliar Weight

252.2664 Monoisotopic Molecliar Weight

252.11100701 IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid Traditional Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid CAS Registry Number

Not Available SMILES

CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)

InChI Key

NLKUJNGEGZDXGO-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

  • Tyrosine and derivatives
  • Phenylalanine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Alanine and derivatives
  • Amphetamines and derivatives
  • 1-hydroxy-2-unsubstituted benzenoids
  • Aralkylamines
  • Fatty amides
  • Secondary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Carbonyl compounds
  • Hydrocarbon derivatives
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Detected 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-2.03Extrapolated

    Predicted Properties

    Property Value Source Water Solubility2.03 mg/mLALOGPS logP-2.1ALOGPS logP-2ChemAxon logS-2.1ALOGPS pKa (Strongest Acidic)3.55ChemAxon pKa (Strongest Basic)8.02ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area112.65 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity64.39 m3·mol-1ChemAxon Polarizability25.69 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

  • Feces

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details FecesDetected but not Quantified Not SpecifiedBoth

    Normal

  • 25486321

    • details

    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

    HMDB29098 Metagene Link

    HMDB29098 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: JK184

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Kee AJ, Smith RC, Gross AS, Madsen DC, Rowe B: The effect of dipeptide structure on dipeptide and amino acid clearance in rats. Metabolism. 1994 Nov;43(11):1373-8. [PubMed:7968592 ]
    2. Stearns JA, Guidi M, Boyarkin OV, Rizzo TR: Conformation-specific infrared and ultraviolet spectroscopy of tyrosine-based protonated dipeptides. J Chem Phys. 2007 Oct 21;127(15):154322. [PubMed:17949164 ]
    3. Simpkins C: A new cytochrome C reducing dipeptide. J Natl Med Assoc. 1990 Feb;82(2):113-6. [PubMed:2154586 ]

    PMID: 11086903

    Last updated on
    Posted inUncategorized

    Tyrosyl-Alanine

    July 21, 2017
    Common Name

    Tyrosyl-Alanine Description

    Tyrosyl-Alanine is a dipeptide composed of tyrosine and alanine. 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 HMDB29098 (Tyrosyl-Alanine)

    Synonyms

    Value Source L-Tyrosyl-L-alanineHMDB Tyr-alaHMDB Tyrosine alanine dipeptideHMDB Tyrosine-alanine dipeptideHMDB TyrosylalanineHMDB Y-a dipeptideHMDB YA dipeptideHMDB

    Chemical Formlia

    C12H16N2O4 Average Molecliar Weight

    252.2664 Monoisotopic Molecliar Weight

    252.11100701 IUPAC Name

    2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid Traditional Name

    2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid CAS Registry Number

    Not Available SMILES

    CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

    InChI Identifier

    InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)

    InChI Key

    NLKUJNGEGZDXGO-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

  • Tyrosine and derivatives
  • Phenylalanine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Alanine and derivatives
  • Amphetamines and derivatives
  • 1-hydroxy-2-unsubstituted benzenoids
  • Aralkylamines
  • Fatty amides
  • Secondary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Carbonyl compounds
  • Hydrocarbon derivatives
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Detected 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-2.03Extrapolated

    Predicted Properties

    Property Value Source Water Solubility2.03 mg/mLALOGPS logP-2.1ALOGPS logP-2ChemAxon logS-2.1ALOGPS pKa (Strongest Acidic)3.55ChemAxon pKa (Strongest Basic)8.02ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area112.65 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity64.39 m3·mol-1ChemAxon Polarizability25.69 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

  • Feces

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details FecesDetected but not Quantified Not SpecifiedBoth

    Normal

  • 25486321

    • details

    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

    HMDB29098 Metagene Link

    HMDB29098 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: JK184

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Kee AJ, Smith RC, Gross AS, Madsen DC, Rowe B: The effect of dipeptide structure on dipeptide and amino acid clearance in rats. Metabolism. 1994 Nov;43(11):1373-8. [PubMed:7968592 ]
    2. Stearns JA, Guidi M, Boyarkin OV, Rizzo TR: Conformation-specific infrared and ultraviolet spectroscopy of tyrosine-based protonated dipeptides. J Chem Phys. 2007 Oct 21;127(15):154322. [PubMed:17949164 ]
    3. Simpkins C: A new cytochrome C reducing dipeptide. J Natl Med Assoc. 1990 Feb;82(2):113-6. [PubMed:2154586 ]

    PMID: 11086903

    Last updated on