Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70694
Common Name:	N-Methylmorphinan
Systematic Name:	(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
RefMet Name:	N-Methylmorphinan
Synonyms:	17-Methylmorphinan; Morphinan, N-methyl-; Morphinan, 17-methyl-; EINECS 223-412-4 [PubChem Synonyms]
Exact Mass:	241.1831 (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:	C17H23N
InChIKey:	IHBSVVZENGBQDY-JCYILVPMSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Morphinans
ClassyFire subclass:	Morphinans
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CC[C@@]23CCCCC3C1Cc1ccccc21
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701643
CHEBI ID:	7303
KEGG ID:	C11788
Plant Metabolite Hub(Pmhub):	MS000022574

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.