Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67476
Common Name:	Nafoxidine
Systematic Name:	1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine
RefMet Name:	Nafoxidine
Synonyms:	Nafoxidine [INN]; Nafoxidinum [INN-Latin]; Nafoxidina [INN-Spanish]; U-11000A [PubChem Synonyms]
Exact Mass:	425.2355 (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:	C29H31NO2
InChIKey:	JEYWNNAZDLFBFF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Phenylnaphthalenes [C0002044]
ClassyFire direct parent:	Phenylnaphthalenes [C0002044]
SMILES:	COc1ccc2c(CCC(=C2c2ccc(cc2)OCCN2CCCC2)c2ccccc2)c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4416
CHEBI ID:	34881
HMDB ID:	HMDB0255424
KEGG ID:	C14212
EPA CompTox DB:	DTXCID602386
Plant Metabolite Hub(Pmhub):	MS000023582

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