Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53165
Common Name:	Etorphine
Systematic Name:	2R-[(4R,4aR,7R,7aR,12bS,14R)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]pentan-2-ol
RefMet Name:	Etorphine
Synonyms:	19-Propylorvinol; 7,8-Dihydro-7-alpha-(1-(R)-hydroxy-1-methylbutyl)-O(sup 6)-methyl-6,14-endo-ethenomorphine; 7-alpha-(1-(R)-Hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine; 7alpha-Etorphine; Etorphine; Tetrahydro-7-alpha-(2-hydroxy-2-pentyl)-6,14-endo-ethenooripavine [PubChem Synonyms]
Exact Mass:	395.2460 (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:	C25H33NO3
InChIKey:	QRHQPCRIZNMZIZ-MASJHSKDSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCC[C@](C)([C@H]1C[C@]23C=C[C@@]1([C@H]1[C@]43CCN(C)[C@@H]2Cc2cccc(c42)O1)OC)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	25058163
CHEBI ID:	4912
HMDB ID:	HMDB0242562
Plant Metabolite Hub(Pmhub):	MS000022579

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