Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206972
Common Name:	17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6,10-triol
Systematic Name:	(4S,4aR,7S,7aR,12bS,13S)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,13-triol
RefMet Name:	17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6,10-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	301.1314 (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:	C17H19NO4
InChIKey:	ISVKWTNAIRJURI-NGQSNTBFSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Morphinans
ClassyFire direct parent:	Morphinans
SMILES:	CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(c23)[C@@H]([C@@H]14)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:

5486939

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