Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67436
Common Name:	Carbamazepine epoxide
Systematic Name:	1-(cyclohexoxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
Synonyms:	Carbamazepine 10,11-epoxide; 10,11-Epoxycarbamazepine; Carbamazepine 10,11-oxide; Carbamazepine-10,11-epoxide [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:	ZRWWEEVEIOGMMT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzazepines [C0000293]
ClassyFire subclass:	Dibenzazepines [C0000320]
ClassyFire direct parent:	Dibenzazepines [C0000320]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C1C(c3ccccc3N2C(=O)N)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2555
HMDB ID:	HMDB0060658
KEGG ID:	C07496
EPA CompTox DB:	DTXCID701030568
Plant Metabolite Hub(Pmhub):	MS000000719

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	217.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.86 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	3.03
Molar Refractivity:	71.17
Fraction sp3 Carbons:	0.13
sp3 Carbons:	2

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