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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:36:42 UTC
Update Date2022-09-22 18:34:26 UTC
HMDB IDHMDB0039229
Secondary Accession Numbers
  • HMDB39229
Metabolite Identification
Common NamePyro-L-glutaminyl-L-glutamine
DescriptionPyro-L-glutaminyl-L-glutamine, also known as 5-oxoprolylglutamine or L-p-glu-L-GLN, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Pyro-L-glutaminyl-L-glutamine has been detected, but not quantified in, fruits. This could make pyro-L-glutaminyl-L-glutamine a potential biomarker for the consumption of these foods. Pyro-L-glutaminyl-L-glutamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Pyro-L-glutaminyl-L-glutamine.
Structure
Data?1563863336
Synonyms
ValueSource
5-OxoprolylglutamineChEBI
L-p-Glu-L-GLNChEBI
L-Pyroglutamyl-L-glutamineChEBI
p-Glu-GLNChEBI
PyroglutaminylglutamineDictionary of Food Compounds, HMDB
N2-(5-Oxoprolyl)glutamineDictionary of Food Compounds, HMDB
N2-L-Pyroglutamyl-L-glutamineHMDB
N2-(5-Oxo-L-prolyl)-L-glutamineHMDB
5-Oxo-L-prolyl-L-glutamineHMDB
Pyro-L-glutaminyl-L-glutamineHMDB, ChEBI
Chemical FormulaC10H15N3O5
Average Molecular Weight257.2432
Monoisotopic Molecular Weight257.101170605
IUPAC Name(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid
Traditional Name(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid
CAS Registry Number109481-23-4
SMILES
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O
InChI Identifier
InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1
InChI KeyILAITOFTZJRIFJ-WDSKDSINSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Disaccharide
  • O-glycosyl compound
  • Tyrosol derivative
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point235 - 237 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.74 g/LALOGPS
logP-2.3ALOGPS
logP-2.6ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area138.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58 m³·mol⁻¹ChemAxon
Polarizability23.86 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
DeepCCS[M+H]+158.80530932474
DeepCCS[M-H]-156.44730932474
DeepCCS[M-2H]-189.33330932474
DeepCCS[M+Na]+164.89830932474
AllCCS[M+H]+155.232859911
AllCCS[M+H-H2O]+151.932859911
AllCCS[M+NH4]+158.332859911
AllCCS[M+Na]+159.232859911
AllCCS[M-H]-156.632859911
AllCCS[M+Na-2H]-156.632859911
AllCCS[M+HCOO]-156.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyro-L-glutaminyl-L-glutamineNC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O3695.8Standard polar33892256
Pyro-L-glutaminyl-L-glutamineNC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O2624.3Standard non polar33892256
Pyro-L-glutaminyl-L-glutamineNC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O2919.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyro-L-glutaminyl-L-glutamine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N12499.5Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TMS,isomer #2C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O2518.3Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TMS,isomer #3C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CCC(N)=O)C(=O)O2506.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TMS,isomer #4C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O2468.5Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #1C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O[Si](C)(C)C2586.9Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #1C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O[Si](C)(C)C2516.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2499.8Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2414.9Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C2469.6Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C2408.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #4C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O)[Si](C)(C)C2637.9Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #4C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O)[Si](C)(C)C2587.8Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #5C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2556.9Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #5C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2559.1Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #6C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)C(=O)O2495.0Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #6C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)C(=O)O2544.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #7C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C2395.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TMS,isomer #7C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C2418.6Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N12663.6Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N12588.5Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #2C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2579.6Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #2C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2562.5Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #3C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)C(=O)O[Si](C)(C)C2498.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #3C[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)C(=O)O[Si](C)(C)C2568.3Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2432.8Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2461.8Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #5C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2626.0Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #5C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2627.7Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #6C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2572.9Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #6C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2615.7Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #7C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2413.6Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TMS,isomer #7C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2603.6Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2628.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C2639.8Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C2577.3Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C2656.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #3C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2458.6Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #3C[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2611.5Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #4C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2519.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TMS,isomer #4C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2689.8Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2583.3Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2698.9Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N12741.7Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O2792.2Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CCC(N)=O)C(=O)O2751.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O2723.0Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O[Si](C)(C)C(C)(C)C3030.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O[Si](C)(C)C(C)(C)C2911.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C2977.0Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C2832.1Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C2944.3Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C2842.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O)[Si](C)(C)C(C)(C)C3104.0Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O)[Si](C)(C)C(C)(C)C2974.9Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C3017.8Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C2913.3Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O2974.5Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O2932.4Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2879.2Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2832.5Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N13302.2Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N13162.1Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C3228.4Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C3110.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3191.8Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3134.2Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3104.5Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(N)=O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3046.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3309.5Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3164.3Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3257.2Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3177.2Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3119.1Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3131.1Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C3471.8Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C3340.0Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C3450.9Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C3362.8Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3332.3Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3295.1Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](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)C3423.8Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](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)C3372.5Standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3617.0Semi standard non polar33892256
Pyro-L-glutaminyl-L-glutamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3523.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyro-L-glutaminyl-L-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 - Pyro-L-glutaminyl-L-glutamine 10V, Positive-QTOFsplash10-06ry-2490000000-c28b669dbdcd3b5724db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 20V, Positive-QTOFsplash10-001j-8930000000-83e047e639e90bbeba8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 40V, Positive-QTOFsplash10-0f8a-9200000000-2c96198f0aba416245302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 10V, Negative-QTOFsplash10-0a4i-1290000000-02c28f877a8856526b0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 20V, Negative-QTOFsplash10-06to-5950000000-2c384a082797953a3fbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 40V, Negative-QTOFsplash10-0006-9100000000-3b457826471f4562c2ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 10V, Positive-QTOFsplash10-0btc-1390000000-af0c102cac44bca29f762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 20V, Positive-QTOFsplash10-0gx0-5930000000-20b560ddb59d3326f42a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 40V, Positive-QTOFsplash10-001i-9300000000-5d94a693694dc4964f062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 10V, Negative-QTOFsplash10-0a6r-0690000000-dd1451bb3adcb7fe3a592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 20V, Negative-QTOFsplash10-004i-4900000000-0bdeee3106c87c4584702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyro-L-glutaminyl-L-glutamine 40V, Negative-QTOFsplash10-0006-9200000000-76686f931ba989ac888c2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018762
KNApSAcK IDNot Available
Chemspider ID9185807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11010621
PDB IDNot Available
ChEBI ID88956
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .