Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69755
Common Name:	METAZOCINE
Systematic Name:	(1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol
RefMet Name:	Metazocine
Synonyms:	SureCN1649365; C11789 [PubChem Synonyms]
Exact Mass:	231.1623 (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:	C15H21NO
InChIKey:	YGSVZRIZCHZUHB-COLVAYQJSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	6,7-benzomorphans [C0004131]
ClassyFire subclass:	2,6-dimethyl-3-benzazocines [C0004823]
ClassyFire direct parent:	2,6-dimethyl-3-benzazocines [C0004823]
SMILES:	C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443404
KEGG ID:	C11789
Plant Metabolite Hub(Pmhub):	MS000022575

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