RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118038
RefMet name	Pyrrole
Systematic name	1H-pyrrole
Synonyms	PubChem Synonyms
Exact mass	67.042199 (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	C4H5N	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47124 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
InChIKey	KAESVJOAVNADME-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc[nH]c1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Heteroaromatic compounds
Sub Class	Heteroaromatic compounds
Distribution of Pyrrole 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 Pyrrole
External Links
Pubchem CID	8027
ChEBI ID	19203
KEGG ID	C19907
HMDB ID	HMDB0035924
Chemspider ID	7736
MetaCyc ID	CPD-13300
EPA CompTox	DTXCID201910
Spectral data for Pyrrole standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)