Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206762
Common Name:	N-Desmethyltramadol
Systematic Name:	(1R,2R)-1-(3-methoxyphenyl)-2-(methylaminomethyl)cyclohexanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	249.1729 (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:	C15H23NO2
InChIKey:	VUMQHLSPUAFKKK-HIFRSBDPSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Anisoles
ClassyFire direct parent:	Anisoles
SMILES:	CNC[C@H]1CCCC[C@@]1(c1cccc(c1)OC)O
Studies:	-

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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