Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54038
Common Name:	Dextrorphan
Systematic Name:	17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol
Synonyms:	(+)-3-hydroxy-N-methylmorphinan; d-3-hydroxy-N-methylmorphinan [PubChem Synonyms]
Exact Mass:	257.1780 (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:	C17H23NO
InChIKey:	JAQUASYNZVUNQP-PVAVHDDUSA-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)O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5360697
CHEBI ID:	29133
HMDB ID:	HMDB0060552
EPA CompTox DB:	DTXCID30197336

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	254.19 Å3 molecule-1
Toplogical Polar Sufrace Area:	23.47 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	3.65
Molar Refractivity:	77.48
Fraction sp3 Carbons:	0.65
sp3 Carbons:	11

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