Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43013
Common Name:	Naltrexone
Systematic Name:	(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one
RefMet Name:	Naltrexone
Synonyms:	[PubChem Synonyms]
Exact Mass:	341.1627 (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:	C20H23NO4
InChIKey:	DQCKKXVULJGBQN-XFWGSAIBSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Phenanthrenes and derivatives [C0000025]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C1CC1CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5360515
CHEBI ID:	7465
HMDB ID:	HMDB0014842
KEGG ID:	C07253
Chemspider ID:	4514524
EPA CompTox DB:	DTXCID00210066
Plant Metabolite Hub(Pmhub):	MS000000644

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