Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42601
Common Name:	Tramadol
Systematic Name:	(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
RefMet Name:	Tramadol
Synonyms:	[PubChem Synonyms]
Exact Mass:	263.1885 (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:	C16H25NO2
InChIKey:	TVYLLZQTGLZFBW-ZBFHGGJFSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1)[C@@]1(O)CCCC[C@@H]1CN(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	33741
CHEBI ID:	75725
HMDB ID:	HMDB0014339
KEGG ID:	C07153
Chemspider ID:	31105
EPA CompTox DB:	DTXCID90206352
Plant Metabolite Hub(Pmhub):	MS000000805

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