Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71801
Common Name:	Norcodeine
Systematic Name:	(4R,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
RefMet Name:	Norcodeine
Synonyms:	[PubChem Synonyms]
Exact Mass:	285.1370 (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:	C17H19NO3
InChIKey:	HKOIXWVRNLGFOR-YANNOFPNSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1ccc2C[C@@H]3C4C=CC(C5[C@]4(CCN3)c2c1O5)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5359402
CHEBI ID:	80579
HMDB ID:	HMDB0060651
EPA CompTox DB:	DTXCID90197312
Plant Metabolite Hub(Pmhub):	MS000010101

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	256.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.79 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	2.30
Molar Refractivity:	79.86
Fraction sp3 Carbons:	0.53
sp3 Carbons:	9

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