Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42769
Common Name:	Loxapine
Systematic Name:	13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
RefMet Name:	Loxapine
Synonyms:	[PubChem Synonyms]
Exact Mass:	327.1138 (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:	C18H18ClN3O
InChIKey:	XJGVXQDUIWGIRW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazepines [C0000319]
ClassyFire subclass:	Dibenzoxazepines [C0000150]
ClassyFire direct parent:	Dibenzoxazepines [C0000150]
MoNA MS spectra:	View MS spectra
SMILES:	CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(cc12)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3964
CHEBI ID:	50841
HMDB ID:	HMDB0014552
KEGG ID:	C07104
Chemspider ID:	3827
EPA CompTox DB:	DTXCID903229
Plant Metabolite Hub(Pmhub):	MS000001679

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