Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42035
Common Name:	1-pyrroline
Systematic Name:	3,4-dihydro-2H-pyrrole
RefMet Name:	1-Pyrroline
Synonyms:	[PubChem Synonyms]
Exact Mass:	69.0578 (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:	C4H7N
InChIKey:	ZVJHJDDKYZXRJI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolines [C0000091]
ClassyFire subclass:	Pyrrolines [C0000091]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CCN=C1
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:	79803
CHEBI ID:	19092
HMDB ID:	HMDB0012497
KEGG ID:	C15668
Chemspider ID:	72096
MetaCyc ID:	CPD-6124
Plant Metabolite Hub(Pmhub):	MS000024720

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	73.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.36 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	1.14
Molar Refractivity:	23.08
Fraction sp3 Carbons:	0.75
sp3 Carbons:	3

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