Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38088
Common Name:	1-Pyrroline-4-hydroxy-2-carboxylate
Systematic Name:	3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid
RefMet Name:	1-Pyrroline-4-hydroxy-2-carboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	129.0426 (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:	C5H7NO3
InChIKey:	AOMLMYXPXUTBQH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolines [C0000091]
ClassyFire subclass:	Pyrrolines [C0000091]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1C(CN=C1C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440282
CHEBI ID:	16352
HMDB ID:	HMDB0002234
KEGG ID:	C04282
Chemspider ID:	389257
METLIN ID:	6564
EPA CompTox DB:	DTXCID20964059
Plant Metabolite Hub(Pmhub):	MS000018280

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	114.79 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.89 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	-0.15
Molar Refractivity:	31.56
Fraction sp3 Carbons:	0.60
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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