Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:09:19 UTC
Update Date2022-09-22 18:35:15 UTC
HMDB IDHMDB0341432
Secondary Accession NumbersNone
Metabolite Identification
Common NameThreoninyl-Proline
DescriptionThreoninyl-Proline, also known as T-p dipeptide or THR-pro, 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-Proline is a very strong basic compound (based on its pKa). It is an incomplete breakdown product of protein digestion or protein catabolism. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. Threoninyl-Proline is a dipeptide composed of threonine and proline. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Thumb
Synonyms
ValueSource
L-Threoninyl-L-prolineHMDB
T-p DipeptideHMDB
THR-ProHMDB
Threonine proline dipeptideHMDB
Threonine-proline dipeptideHMDB
ThreoninylprolineHMDB
TP DipeptideHMDB
1-(2-Amino-3-hydroxybutanoyl)pyrrolidine-2-carboxylateGenerator
Chemical FormulaC9H16N2O4
Average Molecular Weight216.2343
Monoisotopic Molecular Weight216.11100701
IUPAC Name1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
Traditional Name1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(N)C(=O)N1CCCC1C(O)=O
InChI Identifier
InChI=1S/C9H16N2O4/c1-5(12)7(10)8(13)11-4-2-3-6(11)9(14)15/h5-7,12H,2-4,10H2,1H3,(H,14,15)
InChI KeyQOLYAJSZHIJCTO-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
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.6ALOGPS
logP-3.7ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.45 m³·mol⁻¹ChemAxon
Polarizability21.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Threoninyl-Proline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-493a0d5f933d4ebc2da82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Threoninyl-Proline GC-MS (2 TMS) - 70eV, Positivesplash10-00kf-9551000000-0c4e015667103e5001862017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threoninyl-Proline 10V, Positive-QTOFsplash10-0002-0910000000-d9a09405e661742bbc722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threoninyl-Proline 20V, Positive-QTOFsplash10-006t-4900000000-5229019dc4fbc062ae3d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threoninyl-Proline 40V, Positive-QTOFsplash10-0aor-9200000000-7081250ba94dd56110d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threoninyl-Proline 10V, Negative-QTOFsplash10-01b9-1950000000-f3936b129dc309bc08862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threoninyl-Proline 20V, Negative-QTOFsplash10-00di-3900000000-25cfa2f93950c17fcd162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threoninyl-Proline 40V, Negative-QTOFsplash10-00di-9400000000-c9b1e9e5eeb32a8f456b2017-09-01Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14647614
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]