EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:130547 - 1-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone

ChEBI IDCHEBI:130547
ChEBI Name1-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone
Stars
DownloadsMolfile
FormulaC27H31N3O6
Net Charge0
Average Mass493.560
Monoisotopic Mass493.22129
SMILESCOCC(=O)N1CC2(C1)CN(Cc1ccc3c(c1)OCO3)[C@H](CO)c1c2c2ccc(OC)cc2n1C
InChIInChI=1S/C27H31N3O6/c1-28-20-9-18(34-3)5-6-19(20)25-26(28)21(11-31)29(10-17-4-7-22-23(8-17)36-16-35-22)13-27(25)14-30(15-27)24(32)12-33-2/h4-9,21,31H,10-16H2,1-3H3/t21-/m1/s1
InChIKeyLGXGWQIJIWVKAO-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-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone (CHEBI:130547) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-42096LINCS