RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187664
RefMet name	Carbamazepine epoxide
Systematic name	1-(cyclohexoxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
Synonyms	PubChem Synonyms
Exact mass	252.089878 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H12N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67436 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)C1C(c3ccccc3N2C(=O)N)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzazepines
Sub Class	Dibenzazepines
Distribution of Carbamazepine epoxide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Carbamazepine epoxide
External Links
Pubchem CID	2555
KEGG ID	C07496
HMDB ID	HMDB0060658
EPA CompTox	DTXCID701030568
Spectral data for Carbamazepine epoxide standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Carbamazepine epoxide

Rxn ID	KEGG Reaction	Enzyme
R08312	Carbamazepine + NADPH + H+ + Oxygen <=> Carbamazepine-10,11-epoxide + NADP+ + H2O	Carbamazepine + NADPH + H+ + Oxygen <=> Carbamazepine-10,11-epoxide + NADP+ + H2O

Table of KEGG human pathways containing Carbamazepine epoxide

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	1