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CHEBI:126958 - [(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone

ChEBI IDCHEBI:126958
ChEBI Name[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone
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DownloadsMolfile
FormulaC29H30N4O5S
Net Charge0
Average Mass546.649
Monoisotopic Mass546.19369
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(C(=O)c2ccccn2)C1
InChIInChI=1S/C29H30N4O5S/c1-19-7-10-21(11-8-19)39(36,37)33-18-29(16-32(17-29)28(35)23-6-4-5-13-30-23)26-22-12-9-20(38-3)14-24(22)31(2)27(26)25(33)15-34/h4-14,25,34H,15-18H2,1-3H3/t25-/m1/s1
InChIKeyAGGYLPBOERKGHY-RUZDIDTESA-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)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone (CHEBI:126958) is a harmala alkaloid (CHEBI:61379)
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