EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:125745 - 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone

ChEBI IDCHEBI:125745
ChEBI Name1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone
Stars
DownloadsMolfile
FormulaC28H34F2N4O3
Net Charge0
Average Mass512.601
Monoisotopic Mass512.25990
SMILESCOc1ccc2c3c(nc2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C28H34F2N4O3/c1-32(2)15-25(36)33-10-8-28(9-11-33)17-34(14-18-12-19(29)4-7-22(18)30)24(16-35)27-26(28)21-6-5-20(37-3)13-23(21)31-27/h4-7,12-13,24,31,35H,8-11,14-17H2,1-3H3/t24-/m1/s1
InChIKeyGQQZXCYXCIWXIH-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-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone (CHEBI:125745) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-37314LINCS