Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38364
Common Name:	Morphinone
Systematic Name:	(1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-one
RefMet Name:	Morphinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	283.1208 (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:	C17H17NO3
InChIKey:	PFBSOANQDDTNGJ-YNHQPCIGSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CN1CC[C@]23[C@H]4C=CC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5459823
CHEBI ID:	16315
HMDB ID:	HMDB0003563
KEGG ID:	C01735
Chemspider ID:	4573586
METLIN ID:	6955
MetaCyc ID:	MORPHINONE
EPA CompTox DB:	DTXCID10220333
Plant Metabolite Hub(Pmhub):	MS000015974

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	254.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	51.84 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.26
Molar Refractivity:	78.09
Fraction sp3 Carbons:	0.47
sp3 Carbons:	8

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