Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47124
Common Name:	Pyrrole
Systematic Name:	1H-pyrrole
RefMet Name:	Pyrrole
Synonyms:	[PubChem Synonyms]
Exact Mass:	67.0422 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H5N
InChIKey:	KAESVJOAVNADME-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Heteroaromatic compounds [C0004144]
ClassyFire subclass:	Heteroaromatic compounds [C0004144]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1cc[nH]c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8027
CHEBI ID:	19203
HMDB ID:	HMDB0035924
KEGG ID:	C19907
Chemspider ID:	7736
MetaCyc ID:	CPD-13300
EPA CompTox DB:	DTXCID201910
Plant Metabolite Hub(Pmhub):	MS000007792

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y