Showing metabocard for Threoninyl-Aspartate (BMDB0062260)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:23:39 UTC
Update Date2020-03-13 17:35:06 UTC
MCDB ID BMDB0062260
Secondary Accession Numbers
  • BMDB62260
Metabolite Identification
Common NameThreoninyl-Aspartate
DescriptionThreoninyl-aspartate, also known as T-D dipeptide or THR-asp, 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. Threoninyl-aspartate is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(2-Amino-1,3-dihydroxybutylidene)amino]butanedioateGenerator
L-Threoninyl-L-aspartateHMDB
T-D DipeptideHMDB
TD DipeptideHMDB
THR-AspHMDB
Threonine aspartate dipeptideHMDB
Threonine-aspartate dipeptideHMDB
ThreoninylaspartateHMDB
Threoninyl-aspartic acidGenerator
Chemical FormulaC8H14N2O6
Average Molecular Weight234.2066
Monoisotopic Molecular Weight234.08518619
IUPAC Name2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid
Traditional Name2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(N)C(O)=NC(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)
InChI KeyIOWJRKAVLALBQB-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
  • Acyl-homoserine
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot 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-3.5ALOGPS
logP-4ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.69ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.31 m³·mol⁻¹ChemAxon
Polarizability21.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03l4-9610000000-7d3c480b9b22f2f9e8be2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00as-8829300000-f557c319e8db41ce0e142017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-2890000000-e3b0a37b164ada1713bb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-7920000000-567a159e94510de5f4022017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-683620f363a767de21132017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00sr-2980000000-72e473dc8275a072b98f2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4910000000-597e20a9bf10575af0642017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9300000000-e37d5fe149d7d0745e092017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-7490000000-be66a6b28f76c0674f9b2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0q29-9700000000-72d62f82833425bc85632021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ri-9100000000-4dcd40825ffaccfa62f42021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-a85ddfa935fa703f54c82021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-6900000000-63c015ba0632348775612021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-e9f95a08ce1efa81428c2021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304789
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098226
KNApSAcK IDNot Available
Chemspider ID2529564
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3280446
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]