Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53320
Common Name:	Neopinone
Systematic Name:	3-methoxy-17-methyl-8,14-didehydro-4,5alpha-epoxymorphinan-6-one
RefMet Name:	Neopinone
Synonyms:	Neopinone [PubChem Synonyms]
Exact Mass:	297.1365 (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:	C18H19NO3
InChIKey:	LJVKMVSYTWPNGA-UUWFMWQGSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Phenanthrenes and derivatives [C0000025]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CN1CC[C@]23C4=CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	12313212
CHEBI ID:	7510
HMDB ID:	HMDB0304436
MetaCyc ID:	CPD-7712

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