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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:03:33 UTC
Update Date2020-02-26 21:42:51 UTC
HMDB IDHMDB0029063
Secondary Accession Numbers
  • HMDB29063
Metabolite Identification
Common NameThreonylhistidine
DescriptionThreonylhistidine is a dipeptide composed of threonine and histidine. 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?1582753371
Synonyms
ValueSource
L-THR-L-HisChEBI
T-HChEBI
THChEBI
L-Threoninyl-L-histidineHMDB
L-Threonyl-L-histidineHMDB
N-L-Threoninyl-L-histidineHMDB
N-L-Threonyl-L-histidineHMDB
N-ThreoninylhistidineHMDB
N-ThreonylhistidineHMDB
T-H dipeptideHMDB
TH dipeptideHMDB
Thr-HisHMDB
Threonine histidine dipeptideHMDB
Threonine-histidine dipeptideHMDB
Threoninyl-histidineHMDB
ThreoninylhistidineHMDB
Threonyl-histidineHMDB
ThreonylhistidineHMDB
Chemical FormulaC10H16N4O4
Average Molecular Weight256.262
Monoisotopic Molecular Weight256.117155011
IUPAC Name(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanoic acid
Traditional Name(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanoic acid
CAS Registry Number55831-93-1
SMILES
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
InChI Identifier
InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)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 KeyWXVIGTAUZBUDPZ-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-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.55Extrapolated
Predicted Properties
PropertyValueSource
Water Solubility20.4 g/LALOGPS
logP-2.9ALOGPS
logP-4.5ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)7.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.33 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability24.25 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
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8118661
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9943049
PDB IDNot Available
ChEBI ID73663
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available