aplindore (CHEBI:230598)

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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	aplindore

ChEBI ID	CHEBI:230598

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C18H18N2O3

Net Charge

Average Mass

310.353

Monoisotopic Mass

310.13174

InChI

InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1

InChIKey

DYJIKHYBKVODAC-ZDUSSCGKSA-N

SMILES

O1[C@H](COC2=C1C3=C(NC(=O)C3)C=C2)CNCC4=CC=CC=C4

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in feces (BTO:0000440). See: MetaboLights Study

ChEBI Ontology
Outgoing	aplindore (CHEBI:230598) is a organic molecular entity (CHEBI:50860)

IUPAC Name

(2S)-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one