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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:03:22 UTC
Update Date2021-09-14 15:46:37 UTC
HMDB IDHMDB0029015
Secondary Accession Numbers
  • HMDB29015
Metabolite Identification
Common NameProlyl-Glutamine
DescriptionProlyl-Glutamine is a dipeptide composed of proline and glutamine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753366
Synonyms
ValueSource
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
Chemical FormulaC10H17N3O4
Average Molecular Weight243.2597
Monoisotopic Molecular Weight243.121906047
IUPAC Name4-carbamoyl-2-[(pyrrolidin-2-yl)formamido]butanoic acid
Traditional Name4-carbamoyl-2-(pyrrolidin-2-ylformamido)butanoic acid
CAS Registry NumberNot Available
SMILES
NC(=O)CCC(NC(=O)C1CCCN1)C(O)=O
InChI Identifier
InChI=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
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
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.27Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.77831661259
DarkChem[M-H]-150.99631661259
DeepCCS[M+H]+148.50730932474
DeepCCS[M-H]-146.13830932474
DeepCCS[M-2H]-181.30430932474
DeepCCS[M+Na]+156.7130932474
AllCCS[M+H]+153.032859911
AllCCS[M+H-H2O]+149.632859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.132859911
AllCCS[M-H]-154.432859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-154.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prolyl-GlutamineNC(=O)CCC(NC(=O)C1CCCN1)C(O)=O3435.7Standard polar33892256
Prolyl-GlutamineNC(=O)CCC(NC(=O)C1CCCN1)C(O)=O2198.9Standard non polar33892256
Prolyl-GlutamineNC(=O)CCC(NC(=O)C1CCCN1)C(O)=O2463.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Prolyl-Glutamine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN12388.0Semi standard non polar33892256
Prolyl-Glutamine,1TMS,isomer #2C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O2435.3Semi standard non polar33892256
Prolyl-Glutamine,1TMS,isomer #3C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(N)=O)C(=O)O2365.7Semi standard non polar33892256
Prolyl-Glutamine,1TMS,isomer #4C[Si](C)(C)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O2377.5Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #1C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C2448.5Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #1C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C2313.7Standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C2330.0Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C2303.9Standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C2381.4Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C2280.9Standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #4C[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C2585.7Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #4C[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C2388.1Standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #5C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C2425.5Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #5C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C2413.1Standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #6C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O2466.3Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #6C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O2404.3Standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #7C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C2350.4Semi standard non polar33892256
Prolyl-Glutamine,2TMS,isomer #7C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C2302.9Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN12518.6Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN12400.0Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #2C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C2383.5Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #2C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C2425.5Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #3C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2451.2Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #3C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2438.5Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2372.7Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2356.2Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #5C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2521.5Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #5C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2497.9Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #6C[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2558.8Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #6C[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2498.6Standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #7C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2430.2Semi standard non polar33892256
Prolyl-Glutamine,3TMS,isomer #7C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2474.8Standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C2457.7Semi standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C2516.6Standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C2516.4Semi standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C2531.6Standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #3C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2427.0Semi standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #3C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2493.2Standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #4C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2523.3Semi standard non polar33892256
Prolyl-Glutamine,4TMS,isomer #4C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2570.1Standard non polar33892256
Prolyl-Glutamine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2531.7Semi standard non polar33892256
Prolyl-Glutamine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2590.0Standard non polar33892256
Prolyl-Glutamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN12638.2Semi standard non polar33892256
Prolyl-Glutamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O2688.7Semi standard non polar33892256
Prolyl-Glutamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(N)=O)C(=O)O2627.2Semi standard non polar33892256
Prolyl-Glutamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O2655.0Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C2937.1Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C2693.9Standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C2823.2Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C2698.4Standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C2899.4Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C2700.2Standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C(C)(C)C3022.7Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C(C)(C)C2778.4Standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C2910.7Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C2750.6Standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O2970.5Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O2776.5Standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2846.7Semi standard non polar33892256
Prolyl-Glutamine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2686.2Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN13211.8Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN12972.4Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3075.9Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C2966.0Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3152.8Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2981.7Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3069.5Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2930.0Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3203.1Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3019.1Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3247.7Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3052.1Standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3121.9Semi standard non polar33892256
Prolyl-Glutamine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2976.5Standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3374.8Semi standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3219.6Standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C3423.7Semi standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C3238.8Standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3308.6Semi standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3179.5Standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3431.0Semi standard non polar33892256
Prolyl-Glutamine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3239.5Standard non polar33892256
Prolyl-Glutamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3589.2Semi standard non polar33892256
Prolyl-Glutamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3412.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prolyl-Glutamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dj-9200000000-96d8cea424199b04a0be2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prolyl-Glutamine GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9420000000-027dd95c751c35d06fcb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prolyl-Glutamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Positive-QTOFsplash10-004m-3290000000-2628ab8e5ad02f5fe0a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Positive-QTOFsplash10-00di-9620000000-0d643ee1512979b4db982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Positive-QTOFsplash10-00di-9000000000-ee610532c6d0644d74e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Negative-QTOFsplash10-0006-0290000000-22a0f5d90d3b674ee6af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Negative-QTOFsplash10-002e-3930000000-9e716fa0828943ee94702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Negative-QTOFsplash10-0006-9200000000-25cdd77a3224fb1d569f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Positive-QTOFsplash10-006w-9050000000-3933e6eed0a9e5368c1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Positive-QTOFsplash10-00dj-9510000000-cb9efcbe8ca37e05fca62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Positive-QTOFsplash10-00dj-9000000000-51de91257d174cb434872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Negative-QTOFsplash10-0006-0190000000-51343e2b736fab626b502021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Negative-QTOFsplash10-002f-9610000000-7b3fbad64d0b42b8aeeb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Negative-QTOFsplash10-0006-9000000000-4b00c83439d61e8cbbcd2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112030
KNApSAcK IDNot Available
Chemspider ID16209778
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23170895
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Orning L, Krivi G, Bild G, Gierse J, Aykent S, Fitzpatrick FA: Inhibition of leukotriene A4 hydrolase/aminopeptidase by captopril. J Biol Chem. 1991 Sep 5;266(25):16507-11. [PubMed:1885582 ]
  2. Huang CM, Torpey JW, Liu YT, Chen YR, Williams KE, Komives EA, Gallo RL: A peptide with a ProGln C terminus in the human saliva peptidome exerts bactericidal activity against Propionibacterium acnes. Antimicrob Agents Chemother. 2008 May;52(5):1834-6. doi: 10.1128/AAC.01347-07. Epub 2008 Feb 19. [PubMed:18285475 ]