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
ClassyFire class:	Morphinans
ClassyFire subclass:	Morphinans
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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External database links:

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.