Record Information
Version1.0
Creation date2020-04-06 12:19:55 UTC
Update date2020-04-06 23:43:23 UTC
Primary IDFDB112097
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTryptophyl-Threonine
DescriptionTryptophyl-Threonine, also known as W-T dipeptide or TRP-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. Tryptophyl-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 tryptophyl-threonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tryptophyl-Threonine.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.41 g/LALOGPS
logP-1.1ALOGPS
logP-2.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.62ChemAxon
pKa (Strongest Basic)7.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.46 m³·mol⁻¹ChemAxon
Polarizability31.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H19N3O4
IUPAC name2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid
InChI IdentifierInChI=1S/C15H19N3O4/c1-8(19)13(15(21)22)18-14(20)11(16)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7-8,11,13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)
InChI KeyYBRHKUNWEYBZGT-UHFFFAOYSA-N
Isomeric SMILESCC(O)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O
Average Molecular Weight305.3291
Monoisotopic Molecular Weight305.137556111
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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Beta-hydroxy acid
  • Aralkylamine
  • Fatty amide
  • Hydroxy acid
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary amine
  • Organic oxide
  • Organic nitrogen compound
  • Alcohol
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTryptophyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4u-4920000000-905d11935ece25bc0d44Spectrum
Predicted GC-MSTryptophyl-Threonine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-6192200000-9e74df8224ba093dcfecSpectrum
Predicted GC-MSTryptophyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTryptophyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0492000000-27baebda80a59b4f018c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kg6-1920000000-c26cc667b14f43620c3b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-1900000000-1a6e8328a6a73313752b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-0094000000-1c4d4ab41aa04c5d6d702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w2l-1290000000-74f501226459ddaef25d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-6910000000-1abb8d2d513cace7c2962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0269000000-d8712fb89cc18c7c79012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2490000000-b7a30777a1602e2138e92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-7900000000-5507f8be12f5486cd2242021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0080-0970000000-c25ffccfba519cd588f02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0900000000-f6539d82700941ffcdca2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-df20dcb2cf6aef502e672021-09-25View 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
Processing...
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