Showing metabocard for Hydroxyprolyl-Asparagine (BMDB0063898)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:28:58 UTC
Update Date2020-04-22 15:55:49 UTC
BMDB IDBMDB0063898
Secondary Accession Numbers
  • BMDB63898
Metabolite Identification
Common NameHydroxyprolyl-Asparagine
DescriptionHydroxyprolyl-Asparagine, also known as HP-N dipeptide or hpro-asn, 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-Asparagine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hydroxyproline asparagine dipeptideHMDB
HP-N DipeptideHMDB
HPN DipeptideHMDB
Hpro-asnHMDB
Hydroxyproline-asparagine dipeptideHMDB
HydroxyprolylasparagineHMDB
L-Hydroxyprolyl-L-asparagineHMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoateHMDB
Chemical FormulaC9H15N3O5
Average Molecular Weight245.2325
Monoisotopic Molecular Weight245.101170605
IUPAC Name3-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid
Traditional Name3-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid
CAS Registry NumberNot Available
SMILES
NC(=O)CC(NC(=O)C1CC(O)CN1)C(O)=O
InChI Identifier
InChI=1S/C9H15N3O5/c10-7(14)2-6(9(16)17)12-8(15)5-1-4(13)3-11-5/h4-6,11,13H,1-3H2,(H2,10,14)(H,12,15)(H,16,17)
InChI KeyGUZRMGFLLJQHCW-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • 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
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen 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-3.5ALOGPS
logP-5.7ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.54 m³·mol⁻¹ChemAxon
Polarizability22.83 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 IDHMDB0028858
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111890
KNApSAcK IDNot Available
Chemspider ID35032799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61158096
PDB IDNot Available
ChEBI ID169417
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available