Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	40896
Common Name:	Dextrorphan O-glucuronide
Systematic Name:	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylic acid
RefMet Name:	Dextrorphan O-glucuronide
Synonyms:	[PubChem Synonyms]
Exact Mass:	433.2101 (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:	C23H31NO7
InChIKey:	YQAUTKINOXBFCA-DCWOAAMISA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(cc31)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	24883428
CHEBI ID:	32645
HMDB ID:	HMDB0010341
Chemspider ID:	21865145

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