Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42855
Common Name:	Dextromethorphan
Systematic Name:	(+)-3-methoxy-17-methyl-9α,13α,14α-morphinan
RefMet Name:	Dextromethorphan
Synonyms:	(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene [PubChem Synonyms]
Exact Mass:	271.1936 (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:	C18H25NO
InChIKey:	MKXZASYAUGDDCJ-NJAFHUGGSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(cc31)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5360696
CHEBI ID:	4470
HMDB ID:	HMDB0014655
KEGG ID:	C06947
Chemspider ID:	4642423
EPA CompTox DB:	DTXCID80197063
Plant Metabolite Hub(Pmhub):	MS000000565

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	271.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.47 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.95
Molar Refractivity:	82.37
Fraction sp3 Carbons:	0.67
sp3 Carbons:	12

Human Pathway links:

REACTOME pathways containing this metabolite

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