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Showing Compound Aspartyl-Threonine (FDB111816)

Record Information
Version1.0
Creation date2020-04-06 11:31:16 UTC
Update date2020-04-06 23:43:21 UTC
Primary IDFDB111816
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. Aspartyl-Threonine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make aspartyl-threonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aspartyl-Threonine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
Predicted Properties
PropertyValueSource
Water Solubility24.9 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14N2O6
IUPAC name2-(2-amino-3-carboxypropanamido)-3-hydroxybutanoic acid
InChI IdentifierInChI=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
Isomeric SMILESCC(O)C(NC(=O)C(N)CC(O)=O)C(O)=O
Average Molecular Weight234.2066
Monoisotopic Molecular Weight234.08518619
Classification
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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAspartyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9300000000-c53354a73e3f405fe79cSpectrum
Predicted GC-MSAspartyl-Threonine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9201000000-e72ab9f1e6ae877ca0fcSpectrum
Predicted GC-MSAspartyl-Threonine, TMS_3_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAspartyl-Threonine, TBDMS_3_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAspartyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAspartyl-Threonine, "Aspartyl-Threonine,3TMS,#14" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1690000000-90eeb27bcb808cdd83472017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fki-8920000000-352eacdb0a8803bcdcb42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-a8fad084f95f87d7d7452017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00li-0960000000-002a4d62ca94c379582d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00yr-0910000000-6790996438db9c4f03902017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9800000000-f3972ba1ee961afb5dce2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0690000000-c09349aeade2ddc29a092021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-4900000000-566f080870e5aea2ea652021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4i-9500000000-b23c30273a3a53391b252021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0490000000-0e7e93187da1aed077122021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g7i-4900000000-951315ebd6d4def7dd852021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-e6232c882576ad216bea2021-10-12View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference