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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-24 12:35:21 UTC
Update Date2022-09-22 18:35:00 UTC
HMDB IDHMDB0304810
Secondary Accession NumbersNone
Metabolite Identification
Common NamePro-Ile
DescriptionPro-Ile, also known as prolylisoleucine or L-pro-L-ile, 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. Pro-Ile has been detected, but not quantified in, milk (cow). This could make pro-ile a potential biomarker for the consumption of these foods. Pro-Ile is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Pro-Ile.
Structure
Thumb
Synonyms
ValueSource
L-Pro-L-ileChEBI
N-L-Prolyl-L-isoleucineChEBI
PIChEBI
ProlylisoleucineChEBI
Chemical FormulaC11H20N2O3
Average Molecular Weight228.292
Monoisotopic Molecular Weight228.147392512
IUPAC Name(2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid
Traditional Name(2S,3S)-2-{[hydroxy((2S)-pyrrolidin-2-yl)methylidene]amino}-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O
InChI Identifier
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChI KeyOCYROESYHWUPBP-CIUDSAMLSA-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
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Heterocyclic fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • Amino acid
  • Carboxamide group
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic salt
  • Organic zwitterion
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098399
KNApSAcK IDNot Available
Chemspider ID5430866
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7079600
PDB IDNot Available
ChEBI ID74790
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 ReferencesNot Available