CHEBI:130417 - cyclobutyl-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone

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ChEBI Name cyclobutyl-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone
ChEBI ID CHEBI:130417
Stars This entity has been manually annotated by a third party.
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Formula C27H29F2N3O3
Net Charge 0
Average Mass 481.535
Monoisotopic Mass 481.21770
InChI InChI=1S/C27H29F2N3O3/c1-35-19-6-7-20-22(10-19)30-25-23(12-33)31(11-17-9-18(28)5-8-21(17)29)13-27(24(20)25)14-32(15-27)26(34)16-3-2-4-16/h5-10,16,23,30,33H,2-4,11-15H2,1H3/t23-/m0/s1
InChIKey KWQYOPXXHRJLFX-QHCPKHFHSA-N
SMILES COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5CCC5)CC6=C(C=CC(=C6)F)F)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-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone (CHEBI:130417) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-41966 LINCS
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