Showing metabocard for Threonylaspartic acid (BMDB0064071)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:39:05 UTC
Update Date2020-04-22 15:56:54 UTC
BMDB IDBMDB0064071
Secondary Accession Numbers
  • BMDB64071
Metabolite Identification
Common NameThreonylaspartic acid
DescriptionThreonylaspartic acid, also known as threonylaspartate or TD, 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 a significant number of articles have been published on Threonylaspartic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-THR-L-AspChEBI
TDChEBI
Threoninyl-aspartateChEBI
Threoninyl-aspartic acidGenerator
ThreonylaspartateGenerator
L-Threoninyl-L-aspartateHMDB
L-Threoninyl-L-aspartic acidHMDB
L-Threonyl-L-aspartateHMDB
L-Threonyl-L-aspartic acidHMDB
N-L-Threoninyl-L-aspartateHMDB
N-L-Threoninyl-L-aspartic acidHMDB
N-L-Threonyl-L-aspartateHMDB
N-L-Threonyl-L-aspartic acidHMDB
N-ThreoninylaspartateHMDB
N-Threoninylaspartic acidHMDB
N-ThreonylaspartateHMDB
N-Threonylaspartic acidHMDB
T-D DipeptideHMDB
TD DipeptideHMDB
THR-AspHMDB
Threonine aspartate dipeptideHMDB
Threonine aspartic acid dipeptideHMDB
Threonine-aspartate dipeptideHMDB
Threonine-aspartic acid dipeptideHMDB
ThreoninylaspartateHMDB
Threoninylaspartic acidHMDB
Threonyl-aspartateHMDB
Threonyl-aspartic acidHMDB
Threonylaspartic acidChEBI
Chemical FormulaC8H14N2O6
Average Molecular Weight234.208
Monoisotopic Molecular Weight234.085186179
IUPAC Name(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]butanedioic acid
Traditional Name(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,4+,6+/m1/s1
InChI KeyIOWJRKAVLALBQB-IWGUZYHVSA-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 or derivatives
  • N-acyl-alpha-amino acid
  • Acyl-homoserine
  • Acyl-l-homoserine
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary alcohol
  • Carboxylic acid
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-4.7ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.79 m³·mol⁻¹ChemAxon
Polarizability21.06 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 IDHMDB0029057
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112063
KNApSAcK IDNot Available
Chemspider ID5379089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7016067
PDB IDNot Available
ChEBI ID74854
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available