Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42703
Common Name:	Codeine
Systematic Name:	(1S,5R,13R,14S,17R)-10-methoxy-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-ol
RefMet Name:	Codeine
Synonyms:	[PubChem Synonyms]
Exact Mass:	299.1521 (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:	C18H21NO3
InChIKey:	OROGSEYTTFOCAN-DNJOTXNNSA-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=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5284371
CHEBI ID:	16714
HMDB ID:	HMDB0004995
KEGG ID:	C06174
Chemspider ID:	4447447
MetaCyc ID:	CODEINE
EPA CompTox DB:	DTXCID20196737
Plant Metabolite Hub(Pmhub):	MS000000557

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