Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43071
Common Name:	Oxcarbazepine
Systematic Name:	9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
RefMet Name:	Oxcarbazepine
Synonyms:	[PubChem Synonyms]
Exact Mass:	252.0899 (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:	C15H12N2O2
InChIKey:	CTRLABGOLIVAIY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzazepines [C0000293]
ClassyFire subclass:	Dibenzazepines [C0000320]
ClassyFire direct parent:	Dibenzazepines [C0000320]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)CC(=O)c1ccccc1N2C(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34312
CHEBI ID:	7824
HMDB ID:	HMDB0014914
KEGG ID:	C07492
Chemspider ID:	31608
EPA CompTox DB:	DTXCID8025703
Plant Metabolite Hub(Pmhub):	MS000000671

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