EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:129402 - 1-[(1S)-2-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone

ChEBI IDCHEBI:129402
ChEBI Name1-[(1S)-2-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone
Stars
DownloadsMolfile
FormulaC25H28ClN3O4
Net Charge0
Average Mass469.969
Monoisotopic Mass469.17683
SMILESCOCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@H](CO)c1nc3cc(OC)ccc3c12
InChIInChI=1S/C25H28ClN3O4/c1-32-12-22(31)29-14-25(15-29)13-28(10-16-4-3-5-17(26)8-16)21(11-30)24-23(25)19-7-6-18(33-2)9-20(19)27-24/h3-9,21,27,30H,10-15H2,1-2H3/t21-/m1/s1
InChIKeySTGHCIGDQPEIEX-OAQYLSRUSA-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-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone (CHEBI:129402) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-40953LINCS