Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37887
Common Name:	Imipramine
Systematic Name:	(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine
RefMet Name:	Imipramine
Synonyms:	[PubChem Synonyms]
Exact Mass:	280.1939 (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:	C19H24N2
InChIKey:	BCGWQEUPMDMJNV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzazepines [C0000293]
ClassyFire subclass:	Dibenzazepines [C0000320]
ClassyFire direct parent:	Dibenzazepines [C0000320]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCCN1c2ccccc2CCc2ccccc12
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:	3696
CHEBI ID:	47499
HMDB ID:	HMDB0001848
KEGG ID:	C07049
Chemspider ID:	3568
METLIN ID:	500
MetaCyc ID:	CPD-11438
EPA CompTox DB:	DTXCID9023881
Plant Metabolite Hub(Pmhub):	MS000000617

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	284.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	6.48 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.44
Molar Refractivity:	91.45
Fraction sp3 Carbons:	0.37
sp3 Carbons:	7

Human Pathway links:

REACTOME 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