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Showing Compound Prolyl-Glutamine (FDB112030)

Record Information
Version1.0
Creation date2020-04-06 12:08:18 UTC
Update date2020-04-06 23:43:22 UTC
Primary IDFDB112030
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameProlyl-Glutamine
DescriptionProlyl-Glutamine, also known as p-Q dipeptide or pro-GLN, 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. Prolyl-Glutamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make prolyl-glutamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Prolyl-Glutamine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
L-Prolyl-L-glutamineHMDB
p-Q DipeptideHMDB
PQ DipeptideHMDB
Pro-GLNHMDB
Proline glutamine dipeptideHMDB
Proline-glutamine dipeptideHMDB
ProlylglutamineHMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.91 g/LALOGPS
logP-2.9ALOGPS
logP-4.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.97 m³·mol⁻¹ChemAxon
Polarizability24.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H17N3O4
IUPAC name4-carbamoyl-2-[(pyrrolidin-2-yl)formamido]butanoic acid
InChI IdentifierInChI=1S/C10H17N3O4/c11-8(14)4-3-7(10(16)17)13-9(15)6-2-1-5-12-6/h6-7,12H,1-5H2,(H2,11,14)(H,13,15)(H,16,17)
InChI KeySHAQGFGGJSLLHE-UHFFFAOYSA-N
Isomeric SMILESNC(=O)CCC(NC(=O)C1CCCN1)C(O)=O
Average Molecular Weight243.2597
Monoisotopic Molecular Weight243.121906047
Classification
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
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • Heterocyclic fatty acid
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSProlyl-Glutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9200000000-96d8cea424199b04a0beSpectrum
Predicted GC-MSProlyl-Glutamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9420000000-027dd95c751c35d06fcbSpectrum
Predicted GC-MSProlyl-Glutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004m-3290000000-2628ab8e5ad02f5fe0a22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9620000000-0d643ee1512979b4db982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-ee610532c6d0644d74e72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0290000000-22a0f5d90d3b674ee6af2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002e-3930000000-9e716fa0828943ee94702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-25cdd77a3224fb1d569f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006w-9050000000-3933e6eed0a9e5368c1c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9510000000-cb9efcbe8ca37e05fca62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-9000000000-51de91257d174cb434872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-51343e2b736fab626b502021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9610000000-7b3fbad64d0b42b8aeeb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4b00c83439d61e8cbbcd2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference