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CHEBI:124974 - 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone

ChEBI IDCHEBI:124974
ChEBI Name1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone
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DownloadsMolfile
FormulaC28H34N4O4
Net Charge0
Average Mass490.604
Monoisotopic Mass490.25801
SMILESCCCC(=O)N1CCC2(CC1)CN(C(=O)Cc1ccccn1)[C@H](CO)c1nc3cc(OC)ccc3c12
InChIInChI=1S/C28H34N4O4/c1-3-6-24(34)31-13-10-28(11-14-31)18-32(25(35)15-19-7-4-5-12-29-19)23(17-33)27-26(28)21-9-8-20(36-2)16-22(21)30-27/h4-5,7-9,12,16,23,30,33H,3,6,10-11,13-15,17-18H2,1-2H3/t23-/m1/s1
InChIKeyVWMSFQSUXBPVII-HSZRJFAPSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone (CHEBI:124974) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-36434LINCS