Showing metabocard for Asparaginyl-Threonine (BMDB0063804)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:23:34 UTC
Update Date2020-04-22 15:55:13 UTC
BMDB IDBMDB0063804
Secondary Accession Numbers
  • BMDB63804
Metabolite Identification
Common NameAsparaginyl-Threonine
DescriptionAsparaginyl-Threonine, also known as N-T dipeptide or asn-THR, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Asparaginyl-Threonine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Asn-THRHMDB
Asparagine threonine dipeptideHMDB
Asparagine-threonine dipeptideHMDB
AsparaginylthreonineHMDB
L-Asparaginyl-L-threonineHMDB
N-T DipeptideHMDB
NT DipeptideHMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxybutanoateHMDB
Chemical FormulaC8H15N3O5
Average Molecular Weight233.2218
Monoisotopic Molecular Weight233.101170605
IUPAC Name2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid
Traditional Name2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(NC(=O)C(N)CC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C8H15N3O5/c1-3(12)6(8(15)16)11-7(14)4(9)2-5(10)13/h3-4,6,12H,2,9H2,1H3,(H2,10,13)(H,11,14)(H,15,16)
InChI KeyVBKIFHUVGLOJKT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ALOGPS
logP-5.5ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)7.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.74 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.61 m³·mol⁻¹ChemAxon
Polarizability21.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028741
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111797
KNApSAcK IDNot Available
Chemspider ID16568267
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18218186
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available