RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158886
RefMet name	Picolinoylglycine
Systematic name	2-(pyridine-2-carbonylamino)acetic acid
Synonyms	PubChem Synonyms
Exact mass	180.053493 (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	C8H8N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	127325 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-3-1-2-4-9-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKey	MNYZGNSHBPLAFN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccnc(c1)C(=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	Amino acids
Distribution of Picolinoylglycine 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 Picolinoylglycine
External Links
Pubchem CID	11788622
ChEBI ID	89884
HMDB ID	HMDB0059766
ChEMBL DB	CHEMBL221255
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)