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Showing Compound Methionyl-Threonine (FDB112003)

Record Information
Version1.0
Creation date2020-04-06 12:03:38 UTC
Update date2020-04-06 23:43:22 UTC
Primary IDFDB112003
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethionyl-Threonine
DescriptionMethionyl-Threonine, also known as m-T dipeptide or met-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. Methionyl-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 methionyl-threonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methionyl-Threonine.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
L-Methionyl-L-threonineHMDB
m-T DipeptideHMDB
Met-THRHMDB
Methionine threonine dipeptideHMDB
Methionine-threonine dipeptideHMDB
MethionylthreonineHMDB
MT DipeptideHMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-hydroxybutanoateHMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-hydroxybutanoateHMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-hydroxybutanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility17.1 g/LALOGPS
logP-1.7ALOGPS
logP-3.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.85 m³·mol⁻¹ChemAxon
Polarizability25.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18N2O4S
IUPAC name2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid
InChI IdentifierInChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChI KeyKAKJTZWHIUWTTD-UHFFFAOYSA-N
Isomeric SMILESCSCCC(N)C(=O)NC(C(C)O)C(O)=O
Average Molecular Weight250.315
Monoisotopic Molecular Weight250.098727764
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
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid
  • Carboxamide group
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • Thioether
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organooxygen compound
  • 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-MSMethionyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f7p-9320000000-d1d28a932bc175d2d3c8Spectrum
Predicted GC-MSMethionyl-Threonine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0097-9302000000-f82e3319135bd13a4a5eSpectrum
Predicted GC-MSMethionyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0490000000-74bff564597f6fec04be2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-5930000000-74ab442a3e375c0212e82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9300000000-d76edcac6d59971e48172017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4290000000-feaafc8f39aae81dd72e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9430000000-2f20fc00505f05a603792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-42d18235d24cba46d7272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0390000000-1957ae25c8ca33ae72ec2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-5920000000-486b23fd951fcf3b05f72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r09-9200000000-b5b1169d36e401d039632021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0190000000-7674abb2a3af9069d72c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9670000000-c7bb74b492f15b93b3ff2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-ae4cdd0277ba04e9811d2021-09-24View 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