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
ClassyFire class:	Morphinans
ClassyFire subclass:	Morphinans
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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.