Showing metabocard for Hydroxyprolyl-Gamma-glutamate (BMDB0063914)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:29:53 UTC
Update Date2020-04-22 15:55:55 UTC
BMDB IDBMDB0063914
Secondary Accession Numbers
  • BMDB63914
Metabolite Identification
Common NameHydroxyprolyl-Gamma-glutamate
DescriptionHydroxyprolyl-Gamma-glutamate, also known as HP-ge dipeptide or hydroxyprolyl-g-glutamic acid, belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Hydroxyprolyl-Gamma-glutamate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hydroxyprolyl-g-glutamateGenerator
Hydroxyprolyl-g-glutamic acidGenerator
Hydroxyprolyl-gamma-glutamic acidGenerator
Hydroxyprolyl-γ-glutamateGenerator
Hydroxyprolyl-γ-glutamic acidGenerator
HP-GE dipeptideHMDB
HPGE dipeptideHMDB
Hpro-ggluHMDB
Hydroxyproline gamma-glutamate dipeptideHMDB
Hydroxyproline-gamma-glutamate dipeptideHMDB
Hydroxyprolylgamma-glutamateHMDB
L-Hydroxyprolyl-L-gamma-glutamateHMDB
2-Amino-4-[(4-hydroxypyrrolidine-2-carbonyl)-C-hydroxycarbonimidoyl]butanoateHMDB
Chemical FormulaC10H17N3O5
Average Molecular Weight259.2591
Monoisotopic Molecular Weight259.116820669
IUPAC Name2-amino-5-[(4-hydroxypyrrolidin-2-yl)formamido]-5-oxopentanoic acid
Traditional Name2-amino-5-[(4-hydroxypyrrolidin-2-yl)formamido]-5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(=O)NC(=O)C1CC(O)CN1)C(O)=O
InChI Identifier
InChI=1S/C10H17N3O5/c11-6(10(17)18)1-2-8(15)13-9(16)7-3-5(14)4-12-7/h5-7,12,14H,1-4,11H2,(H,17,18)(H,13,15,16)
InChI KeyNPKNLZYTSOWNFP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Hydroxy fatty acid
  • Heterocyclic fatty acid
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Carboxylic acid imide, n-unsubstituted
  • Pyrrolidine
  • Carboxylic acid imide
  • Dicarboximide
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Primary aliphatic amine
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • 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-3ALOGPS
logP-5.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)9.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.41 m³·mol⁻¹ChemAxon
Polarizability25.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9330000000-b96ad8a8ec24eab8c564View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0a4r-5914000000-7a3bddf8651b6de202a3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-2790000000-9ec53f1d1baf007f0427View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j5j-6910000000-1fe9b6a01fb5c057dd85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-97c6a436edadde57c242View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-ee9660ca4a48168f29b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01td-1950000000-b894c1d7a9d15717aaf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-65a20a2b7fe42a591b18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6u-0590000000-b7501fc2c70100c78a6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-6910000000-e89b7159cc8f496f69b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-cbd2f7296c5546e6ce43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0390000000-880e7ce04c8a010bff0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-5940000000-7eed70641db0779539e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0292-9500000000-9340e9a606c382b7a240View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028877
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111906
KNApSAcK IDNot Available
Chemspider ID35032812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750768
PDB IDNot Available
ChEBI ID173850
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available