EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:130331 - (1S)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide

ChEBI IDCHEBI:130331
ChEBI Name(1S)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide
Stars
DownloadsMolfile
FormulaC32H32F2N4O4
Net Charge0
Average Mass574.628
Monoisotopic Mass574.23916
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C32H32F2N4O4/c1-36-26-17-22(42-2)11-12-24(26)28-29(36)27(18-39)38(31(41)35-21-9-7-20(33)8-10-21)19-32(28)13-15-37(16-14-32)30(40)23-5-3-4-6-25(23)34/h3-12,17,27,39H,13-16,18-19H2,1-2H3,(H,35,41)/t27-/m1/s1
InChIKeyPLVQZVARYVUGMH-HHHXNRCGSA-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)
(1S)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide (CHEBI:130331) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-41880LINCS