RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136856
RefMet name	Codeinone
Systematic name	3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one
Synonyms	PubChem Synonyms
Exact mass	297.136494 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H19NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51261 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17 -,18-/m0/s1
InChIKey	XYYVYLMBEZUESM-CMKMFDCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CC[C@]23[C@H]4C=CC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Morphinan alkaloids
Distribution of Codeinone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Codeinone
External Links
Pubchem CID	5459910
ChEBI ID	18399
KEGG ID	C06171
HMDB ID	HMDB0304293
MetaCyc ID	CODEINONE
Spectral data for Codeinone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)