RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188061
RefMet name	Pyroglutamylglycine
Systematic name	2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetic acid
Synonyms	PubChem Synonyms
Exact mass	186.064058 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H10N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	140687 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey	HLPLTUJPJMFPMP-BYPYZUCNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CC(=O)N[C@@H]1C(=O)NCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Distribution of Pyroglutamylglycine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Pyroglutamylglycine
External Links
Pubchem CID	152981
ChEBI ID	83067
ChEMBL DB	CHEMBL508905
Spectral data for Pyroglutamylglycine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)