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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:54 UTC
Update Date2020-02-26 21:42:32 UTC
HMDB IDHMDB0028895
Secondary Accession Numbers
  • HMDB28895
Metabolite Identification
Common NameHistidylthreonine
DescriptionHistidylthreonine is a dipeptide composed of histidine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Data?1582753352
Synonyms
ValueSource
H-T dipeptideHMDB
HT dipeptideHMDB
His-ThrHMDB
Histidine threonine dipeptideHMDB
Histidine-threonine dipeptideHMDB
Histidinyl-threonineHMDB
HistidinylthreonineHMDB
Histidyl-threonineHMDB
HistidylthreonineHMDB
L-His-L-ThrHMDB
L-Histidinyl-L-threonineHMDB
L-Histidyl-L-threonineHMDB
N-HistidinylthreonineHMDB
N-HistidylthreonineHMDB
N-L-Histidinyl-L-threonineHMDB
N-L-Histidyl-L-threonineHMDB
Chemical FormulaC10H16N4O4
Average Molecular Weight256.262
Monoisotopic Molecular Weight256.117155011
IUPAC Name(2S,3R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanoic acid
Traditional Name(2S,3R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanoic acid
CAS Registry Number142879-28-5
SMILES
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O
InChI Identifier
InChI=1S/C10H16N4O4/c1-5(15)8(10(17)18)14-9(16)7(11)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1
InChI KeyWRPDZHJNLYNFFT-DTLFHODZSA-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
  • Histidine or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Beta-hydroxy acid
  • Aralkylamine
  • Fatty amide
  • Hydroxy acid
  • Fatty acyl
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Alcohol
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.54Extrapolated
Predicted Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP-2.7ALOGPS
logP-4.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.33 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.75 m³·mol⁻¹ChemAxon
Polarizability24.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8053970
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9878293
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available