Posted inUncategorized

Aspartyl-Serine

July 21, 2017
Common Name

Aspartyl-Serine Description

Aspartyl-Serine is a dipeptide composed of aspartate and serine. 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 HMDB28762 (Aspartyl-Serine)

Synonyms

Value Source Asp-serHMDB Aspartate serine dipeptideHMDB Aspartate-serine dipeptideHMDB AspartylserineHMDB D-S DipeptideHMDB DS DipeptideHMDB L-Aspartyl-L-serineHMDB

Chemical Formlia

C7H12N2O6 Average Molecliar Weight

220.18 Monoisotopic Molecliar Weight

220.069536126 IUPAC Name

3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid Traditional Name

3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid CAS Registry Number

Not Available SMILES

NC(CC(O)=O)C(=O)NC(CO)C(O)=O

InChI Identifier

InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)

InChI Key

DWBZEJHQQIURML-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
  • N-acyl-alpha amino acids
  • Serine and derivatives
  • Alpha amino acid amides
  • Beta hydroxy acids and derivatives
  • N-acyl amines
  • Fatty acids and conjugates
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds
  • Primary alcohols

    • Substituents

  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Hydroxy acid
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic oxygen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary amine
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic 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-5.15Extrapolated

    Predicted Properties

    Property Value Source Water Solubility28.5 mg/mLALOGPS logP-3.6ALOGPS logP-5.3ChemAxon logS-0.89ALOGPS pKa (Strongest Acidic)2.91ChemAxon pKa (Strongest Basic)8.53ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area149.95 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity45.37 m3·mol-1ChemAxon Polarizability19.62 Å3ChemAxon Number of Rings0ChemAxon 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

    HMDB28762 Metagene Link

    HMDB28762 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Dasotraline (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. van der Leij FR, Welling GW: Determination of beta-aspartylpeptidase activity in human faeces by high-performance liquid chromatography using pre-column derivatization with phenyl isothiocyanate. J Chromatogr. 1986 Nov 28;383(1):35-42. [PubMed:3818845 ]
    2. Buenafe AC, Vainiene M, Celnik B, Vandenbark AA, Offner H: Analysis of V beta 8-CDR3 sequences derived from central nervous system of Lewis rats with experimental autoimmune encephalomyelitis. J Immunol. 1994 Jul 1;153(1):386-94. [PubMed:8207250 ]
    3. Gold DP, Offner H, Sun D, Wiley S, Vandenbark AA, Wilson DB: Analysis of T cell receptor beta chains in Lewis rats with experimental allergic encephalomyelitis: conserved complementarity determining region 3. J Exp Med. 1991 Dec 1;174(6):1467-76. [PubMed:1836012 ]
    4. Wilson DB, Schroder K, Mueller D, Golding AB, Wilson DH, Gold DP: Analysis of TCR beta chains in Lewis rats with experimental allergic encephalomyelitis. II. Vbeta8.2+ T cells with limited CDR3 N region additions derive from the adult thymus. Eur J Immunol. 1998 Apr;28(4):1216-24. [PubMed:9565361 ]
    5. Gold DP, Vainiene M, Celnik B, Wiley S, Gibbs C, Hashim GA, Vandenbark AA, Offner H: Characterization of the immune response to a secondary encephalitogenic epitope of basic protein in Lewis rats. II. Biased T cell receptor V beta expression predominates in spinal cord infiltrating T cells. J Immunol. 1992 Mar 15;148(6):1712-7. [PubMed:1371786 ]
    6. Visser MR, Vercellotti GM, McCarthy JB, Goodman JL, Herbst TJ, Furcht LT, Jacob HS: Herpes simplex virus inhibits endothelial cell attachment and migration to extracellular matrix proteins. Am J Pathol. 1989 Jan;134(1):223-30. [PubMed:2536523 ]
    7. Gold DP, Schroder K, Mueller DB, Wilson DB: Analysis of T cell receptor beta chains in the rat: I. Allelic polymorphism of V beta 8.2 is not a predisposing genetic factor in susceptibility to experimental allergic encephalomyelitis. J Neurosci Res. 1996 Sep 15;45(6):700-5. [PubMed:8892081 ]

    PMID: 27413150

    Last updated on