CHEBI:128198 - 1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone

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ChEBI Name 1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone
ChEBI ID CHEBI:128198
Stars This entity has been manually annotated by a third party.
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Formula C29H32N4O4
Net Charge 0
Average Mass 500.590
Monoisotopic Mass 500.24236
InChI InChI=1S/C29H32N4O4/c1-19(35)33-18-29(27-23-9-8-22(36-2)15-24(23)30-28(27)25(33)17-34)10-12-32(13-11-29)16-21-14-26(37-31-21)20-6-4-3-5-7-20/h3-9,14-15,25,30,34H,10-13,16-18H2,1-2H3/t25-/m1/s1
InChIKey AIQMCLHSJXWCQX-RUZDIDTESA-N
SMILES CC(=O)N1CC2(CCN(CC2)CC3=NOC(=C3)C4=CC=CC=C4)C5=C([C@H]1CO)NC6=C5C=CC(=C6)OC
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone (CHEBI:128198) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-39753 LINCS
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