Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42848
Common Name:	Levallorphan
Systematic Name:	(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol
RefMet Name:	Levallorphan
Synonyms:	[PubChem Synonyms]
Exact Mass:	283.1936 (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:	C19H25NO
InChIKey:	OZYUPQUCAUTOBP-QXAKKESOSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(cc31)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5359371
CHEBI ID:	6431
HMDB ID:	HMDB0014647
KEGG ID:	C07069
Chemspider ID:	10481920
EPA CompTox DB:	DTXCID40209277
Plant Metabolite Hub(Pmhub):	MS000004625

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