Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87128
Common Name:	O-Desmethyltramadol
Systematic Name:	3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenol
RefMet Name:	O-Desmethyltramadol
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:	UWJUQVWARXYRCG-HIFRSBDPSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Cyclohexylphenols [C0002099]
ClassyFire direct parent:	Cyclohexylphenols [C0002099]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)C[C@H]1CCCC[C@@]1(c1cccc(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9838803
CHEBI ID:	165221
HMDB ID:	HMDB0060997
Chemspider ID:	8014523
Plant Metabolite Hub(Pmhub):	MS000002405

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