Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206761
Common Name:	O-Desmethyltramadol glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylammonio)methyl]-1-hydroxy-cyclohexyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	425.2050 (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:	C21H31NO8
InChIKey:	DSBGQRZOJXSECT-VZFNFROLSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Phenolic glycosides
SMILES:	C[NH+](C)C[C@H]1CCCC[C@@]1(c1cccc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)O)O)O)O
Studies:	-

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External database links:

PubChem CID:

29919004

Calculated physicochemical properties:

No data available

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