Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69760
Common Name:	ETHYLKETOCYCLAZOCINE
Systematic Name:	(1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol
RefMet Name:	Ethylketocyclazocine
Synonyms:	C11795 [PubChem Synonyms]
Exact Mass:	299.1885 (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:	C19H25NO2
InChIKey:	SEJUQQOPVAUETF-SCTOPSOGSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	6,7-benzomorphans [C0004131]
ClassyFire subclass:	4-hydroxy-6,7-benzomorphans [C0004822]
ClassyFire direct parent:	4-hydroxy-6,7-benzomorphans [C0004822]
SMILES:	CC[C@@]12CCN(CC3CC3)[C@@H](C1C)C(=O)c1ccc(cc21)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443409
CHEBI ID:	4901
HMDB ID:	HMDB0242274
KEGG ID:	C11795
EPA CompTox DB:	DTXCID10876531
Plant Metabolite Hub(Pmhub):	MS000022581

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