Showing metabocard for Hydroxyprolyl-Isoleucine (BMDB0063904)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:29:19 UTC
Update Date2020-04-22 15:55:51 UTC
BMDB IDBMDB0063904
Secondary Accession Numbers
  • BMDB63904
Metabolite Identification
Common NameHydroxyprolyl-Isoleucine
DescriptionHydroxyprolyl-Isoleucine, also known as HP-i dipeptide or hpro-ile, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Hydroxyprolyl-Isoleucine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hydroxyproline isoleucine dipeptideHMDB
HP-I dipeptideHMDB
HPI dipeptideHMDB
Hpro-ileHMDB
Hydroxyproline-isoleucine dipeptideHMDB
HydroxyprolylisoleucineHMDB
L-Hydroxyprolyl-L-isoleucineHMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-methylpentanoateHMDB
Chemical FormulaC11H20N2O4
Average Molecular Weight244.2875
Monoisotopic Molecular Weight244.142307138
IUPAC Name2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-methylpentanoic acid
Traditional Name2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C1CC(O)CN1)C(O)=O
InChI Identifier
InChI=1S/C11H20N2O4/c1-3-6(2)9(11(16)17)13-10(15)8-4-7(14)5-12-8/h6-9,12,14H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChI KeyJKCPTRCNCMWJJG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-2.9ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.28 m³·mol⁻¹ChemAxon
Polarizability25.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028866
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111896
KNApSAcK IDNot Available
Chemspider ID35032804
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61157357
PDB IDNot Available
ChEBI ID176446
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available