Showing metabocard for Aspartyl-Threonine (BMDB0063823)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:24:40 UTC
Update Date2020-04-22 15:55:20 UTC
BMDB IDBMDB0063823
Secondary Accession Numbers
  • BMDB63823
Metabolite Identification
Common NameAspartyl-Threonine
DescriptionAspartyl-Threonine, also known as D-T dipeptide or asp-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 Aspartyl-Threonine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Asp-THRHMDB
Aspartate threonine dipeptideHMDB
Aspartate-threonine dipeptideHMDB
AspartylthreonineHMDB
D-T DipeptideHMDB
DT DipeptideHMDB
L-Aspartyl-L-threonineHMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-hydroxybutanoateHMDB
Chemical FormulaC8H14N2O6
Average Molecular Weight234.2066
Monoisotopic Molecular Weight234.08518619
IUPAC Name2-(2-amino-3-carboxypropanamido)-3-hydroxybutanoic acid
Traditional Name2-(2-amino-3-carboxypropanamido)-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(NC(=O)C(N)CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-7(14)4(9)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
InChI KeyNTQDELBZOMWXRS-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
  • Aspartic acid 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
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid
  • Organic nitrogen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Primary aliphatic amine
  • 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-3.4ALOGPS
logP-4.9ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.79 m³·mol⁻¹ChemAxon
Polarizability21.35 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 IDHMDB0028763
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111816
KNApSAcK IDNot Available
Chemspider ID14986881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound64896714
PDB IDNot Available
ChEBI ID174200
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available