Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39080
Common Name:	1-Pyrroline-2-carboxylic acid
Systematic Name:	3,4-dihydro-2H-pyrrole-5-carboxylic acid
RefMet Name:	1-Pyrroline-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	113.0477 (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:	C5H7NO2
InChIKey:	RHTAIKJZSXNELN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolines [C0000091]
ClassyFire subclass:	Pyrrolines [C0000091]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CC(=NC1)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440046
CHEBI ID:	36761
HMDB ID:	HMDB0006875
KEGG ID:	C03564
Chemspider ID:	389057
MetaCyc ID:	DELTA1-PYRROLINE_2-CARBOXYLATE
Plant Metabolite Hub(Pmhub):	MS000017981

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