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Serinyl-Aspartate

July 21, 2017
Common Name

Serinyl-Aspartate Description

Serinyl-Aspartate is a dipeptide composed of serine 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 HMDB29035 (Serinyl-Aspartate)

Synonyms

Value Source L-Serinyl-L-aspartateHMDB S-D DipeptideHMDB SD DipeptideHMDB Ser-aspHMDB Serine aspartate dipeptideHMDB Serine-aspartate dipeptideHMDB SerinylaspartateHMDB

Chemical Formlia

C7H12N2O6 Average Molecliar Weight

220.18 Monoisotopic Molecliar Weight

220.069536126 IUPAC Name

2-(2-amino-3-hydroxypropanamido)butanedioic acid Traditional Name

2-(2-amino-3-hydroxypropanamido)butanedioic acid CAS Registry Number

Not Available SMILES

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

InChI Identifier

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

InChI Key

VBKBDLMWICBSCY-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
  • Fatty acids and conjugates
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Primary alcohols
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • 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
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Amine
  • Primary alcohol
  • Primary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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-5.32Extrapolated

    Predicted Properties

    Property Value Source Water Solubility28.6 mg/mLALOGPS logP-3.6ALOGPS logP-5.1ChemAxon logS-0.89ALOGPS pKa (Strongest Acidic)3.15ChemAxon pKa (Strongest Basic)7.85ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area149.95 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity45.37 m3·mol-1ChemAxon Polarizability19.41 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

    HMDB29035 Metagene Link

    HMDB29035 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: CDD3506

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Mukhopadhyay A, Kennelly PJ: A low molecular weight protein tyrosine phosphatase from Synechocystis sp. strain PCC 6803: enzymatic characterization and identification of its potential substrates. J Biochem. 2011 May;149(5):551-62. doi: 10.1093/jb/mvr014. Epub 2011 Feb 1. [PubMed:21288886 ]

    PMID: 20226027

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