Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38498
Common Name:	Pyrrole-2-carboxylic acid
Systematic Name:	1H-pyrrole-2-carboxylic acid
RefMet Name:	Pyrrole-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	111.0320 (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:	C5H5NO2
InChIKey:	WRHZVMBBRYBTKZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrroles [C0000090]
ClassyFire subclass:	Pyrrole carboxylic acids and derivatives [C0002554]
ClassyFire direct parent:	Pyrrole 2-carboxylic acids [C0002557]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(C(=O)O)[nH]c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12473
CHEBI ID:	36751
HMDB ID:	HMDB0004230
KEGG ID:	C05942
Chemspider ID:	11963
METLIN ID:	3787
NP-MRD ID(NMR):	NP0001450
Plant Metabolite Hub(Pmhub):	MS000000479

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