RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0048167
RefMet name	Pyroglutamine
Systematic name	3-aminopiperidine-2,6-quinone
Synonyms	PubChem Synonyms
Exact mass	128.058578 (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	C5H8N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71619 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)
InChIKey	NPWMTBZSRRLQNJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CC(=O)NC(=O)C1N 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 Pyroglutamine 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 Pyroglutamine
External Links
Pubchem CID	134508
ChEBI ID	133469
HMDB ID	HMDB0242134
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)