Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78548
Common Name:	Ethyl 2-pyrrolecarboxylate
Systematic Name:	Ethyl 1H-pyrrole-2-carboxylate
RefMet Name:	Ethyl 2-pyrrolecarboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	139.0633 (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:	C7H9NO2
InChIKey:	PAEYAKGINDQUCT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrroles [C0000090]
ClassyFire subclass:	Pyrrole carboxylic acids and derivatives [C0002554]
SMILES:	CCOC(=O)c1ccc[nH]1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	255670
HMDB ID:	HMDB0059856
Chemspider ID:	224184
Plant Metabolite Hub(Pmhub):	MS000169223

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