Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42706
Common Name:	Amitriptyline
Systematic Name:	dimethyl({3-[(2Z)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine
RefMet Name:	Amitriptyline
Synonyms:	[PubChem Synonyms]
Exact Mass:	277.1830 (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:	C20H23N
InChIKey:	KRMDCWKBEZIMAB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Dibenzocycloheptenes [C0000019]
ClassyFire subclass:	Dibenzocycloheptenes [C0000019]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCC=C1c2ccccc2CCc2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2160
CHEBI ID:	2666
HMDB ID:	HMDB0014466
KEGG ID:	C06824
Chemspider ID:	2075
EPA CompTox DB:	DTXCID502594
Plant Metabolite Hub(Pmhub):	MS000000486

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	288.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	3.24 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	4.45
Molar Refractivity:	91.03
Fraction sp3 Carbons:	0.30
sp3 Carbons:	6

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