(E)-Oxetorone (CHEBI:177820)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	(E)-Oxetorone

ChEBI ID	CHEBI:177820

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H21NO2

Net Charge

Average Mass

319.404

Monoisotopic Mass

319.15723

InChI

InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10+

InChIKey

VZVRZTZPHOHSCK-LICLKQGHSA-N

SMILES

O1C/2=C(C=3C1=CC=CC3)COC=4C(\C2=C/CCN(C)C)=CC=CC4

Metabolite of Species	Details
Sus scrofa (NCBI:txid9823)	Found in sausage (ENVO:00002166). See: MetaboLights Study

ChEBI Ontology
Outgoing	(E)-Oxetorone (CHEBI:177820) is a oxacycle (CHEBI:38104)

IUPAC Name

(3E)-3-(12H-[1]benzouro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine