MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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carbamazepine-10,11-epoxide

	Properties	Image
MNX_ID	MNXM7147
reference	chebi:3388
formula	C₁₅H₁₂N₂O₂
global charge	0
mol weight	252.273
InChIKey	ZRWWEEVEIOGMMT-UHFFFAOYSA-N
InChI	InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
SMILES	NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2

MNX internals

InChI (mnx)	InChI=1/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)/t13?,14?
SMILES (mnx)	[CH:1]1=[CH:3][CH:7]=[C:11]2[C:9](=[CH:5]1)[CH:13]1[CH:14]([C:10]3=[CH:6][CH:2]=[CH:4][CH:8]=[C:12]3[N:17]2[C:15](=[NH:16])[OH:18])[O:19]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3388 chebi:3388 ZRWWEEVEIOGMMT-UHFFFAOYSA-N	carbamazepine-10,11-epoxide 10,11-Epoxycarbamazepine 1a,10b-dihydro-6H-dibenzo[b,f]oxireno[d]azepine-6-carboxamide Carbamazepine 10,11-oxide Carbamazepine epoxide
seed.compound:cpd04667 seedM:cpd04667 ZRWWEEVEIOGMMT-UHFFFAOYSA-N	Carbamazepine epoxide Carbamazepine-10,11-epoxide
hmdb:HMDB0060658 ZRWWEEVEIOGMMT-UHFFFAOYSA-N	Carbamazepine-10,11-epoxide 10,11-Epoxycarbamazepine 3-oxa-11-azatetracyclo[10.4.0.0²,⁴.0⁵,¹⁰]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide Carbamazepine 10,11-epoxide Carbamazepine 10,11-oxide Carbamazepine epoxide Carbamazepine epoxide, 1a-(13)C-labeled
sabiork.compound:9601 sabiorkM:9601 kegg.compound:C07496 keggC:C07496 ZRWWEEVEIOGMMT-UHFFFAOYSA-N	Carbamazepine-10,11-epoxide Carbamazepine epoxide
hmdb:HMDB0060978 hmdb:HMDB60658 hmdb:HMDB60978 keggC:M_C07496 seedM:M_cpd04667	secondary/obsolete/fantasy identifier