Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42877
Common Name:	Nortriptyline
Systematic Name:	methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine
RefMet Name:	Nortriptyline
Synonyms:	[PubChem Synonyms]
Exact Mass:	263.1674 (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:	C19H21N
InChIKey:	PHVGLTMQBUFIQQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Dibenzocycloheptenes [C0000019]
ClassyFire subclass:	Dibenzocycloheptenes [C0000019]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CNCCC=C1c2ccccc2CCc2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4543
CHEBI ID:	7640
HMDB ID:	HMDB0014680
KEGG ID:	C07274
Chemspider ID:	4384
EPA CompTox DB:	DTXCID903384
Plant Metabolite Hub(Pmhub):	MS000002727

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	270.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.03 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	0
logP:	4.11
Molar Refractivity:	86.40
Fraction sp3 Carbons:	0.26
sp3 Carbons:	5

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