CHEBI:127519 - cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone

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ChEBI Name cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone
ChEBI ID CHEBI:127519
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C28H32N4O4
Net Charge 0
Average Mass 488.579
Monoisotopic Mass 488.24236
InChI InChI=1S/C28H32N4O4/c1-36-20-5-6-21-22(15-20)30-25-23(16-33)32(27(35)19-7-11-29-12-8-19)17-28(24(21)25)9-13-31(14-10-28)26(34)18-3-2-4-18/h5-8,11-12,15,18,23,30,33H,2-4,9-10,13-14,16-17H2,1H3/t23-/m1/s1
InChIKey LGMCNRXMUXGMTC-HSZRJFAPSA-N
SMILES COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5CCC5)C(=O)C6=CC=NC=C6)CO
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 cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone (CHEBI:127519) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-39077 LINCS
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