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CHEBI:129341 - 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone

ChEBI IDCHEBI:129341
ChEBI Name1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone
Stars
DownloadsMolfile
FormulaC28H33F2N3O4
Net Charge0
Average Mass513.585
Monoisotopic Mass513.24391
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C
InChIInChI=1S/C28H33F2N3O4/c1-31-23-13-20(37-3)5-6-21(23)26-27(31)24(15-34)33(14-18-12-19(29)4-7-22(18)30)17-28(26)8-10-32(11-9-28)25(35)16-36-2/h4-7,12-13,24,34H,8-11,14-17H2,1-3H3/t24-/m1/s1
InChIKeyCEMVEAYQMYWLTK-XMMPIXPASA-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)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone (CHEBI:129341) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-40892LINCS