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CHEBI:126370 - 1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone

ChEBI IDCHEBI:126370
ChEBI Name1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone
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FormulaC20H27N3O5S
Net Charge0
Average Mass421.519
Monoisotopic Mass421.16714
SMILESCCCC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c(nc3cc(OC)ccc23)[C@H]1CO
InChIInChI=1S/C20H27N3O5S/c1-4-5-17(25)23-12-20(10-22(11-20)29(3,26)27)18-14-7-6-13(28-2)8-15(14)21-19(18)16(23)9-24/h6-8,16,21,24H,4-5,9-12H2,1-3H3/t16-/m1/s1
InChIKeyXMVIRUQNBREFSZ-MRXNPFEDSA-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)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone (CHEBI:126370) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-37935LINCS