RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135924
RefMet name	Pyroglutamic acid
Systematic name	(2S)-5-oxopyrrolidine-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	129.042594 (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	C5H7NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37171 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKey	ODHCTXKNWHHXJC-VKHMYHEASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CC(=O)N[C@@H]1C(=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	Amino acids
Distribution of Pyroglutamic acid 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 Pyroglutamic acid
External Links
Pubchem CID	7405
ChEBI ID	18183
KEGG ID	C01879
HMDB ID	HMDB0000267
Chemspider ID	7127
MetaCyc ID	5-OXOPROLINE
Spectral data for Pyroglutamic acid standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Pyroglutamic acid

Rxn ID	KEGG Reaction	Enzyme
R00251	ATP + 5-Oxoproline + 2 H2O <=> ADP + Orthophosphate + L-Glutamate	5-oxo-L-proline amidohydrolase (ATP-hydrolysing)
R03749	(5-L-Glutamyl)-L-amino acid <=> 5-Oxoproline + L-Amino acid	(5-L-glutamyl)-L-amino-acid gamma-glutamyl cyclotransferase (5-oxoproline-forming)

Table of KEGG human pathways containing Pyroglutamic acid

Pathway ID	Human Pathway	# of reactions
hsa00480	Glutathione metabolism	4