CHEBI:126837 - 2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone

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ChEBI Name 2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone
ChEBI ID CHEBI:126837
Stars This entity has been manually annotated by a third party.
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Formula C27H33N5O4
Net Charge 0
Average Mass 491.583
Monoisotopic Mass 491.25325
InChI InChI=1S/C27H33N5O4/c1-30(2)15-23(34)32-17-27(8-12-31(13-9-27)26(35)18-6-10-28-11-7-18)24-20-5-4-19(36-3)14-21(20)29-25(24)22(32)16-33/h4-7,10-11,14,22,29,33H,8-9,12-13,15-17H2,1-3H3/t22-/m1/s1
InChIKey SPSGRGLVNIVWRT-JOCHJYFZSA-N
SMILES CN(C)CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC=NC=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone (CHEBI:126837) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-38400 LINCS
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