CHEBI:128477 - 1-[(1R)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[(1R)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone
ChEBI ID CHEBI:128477
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C28H34ClN3O3
Net Charge 0
Average Mass 496.042
Monoisotopic Mass 495.22887
InChI InChI=1S/C28H34ClN3O3/c1-3-4-25(34)31-13-11-28(12-14-31)18-32(16-19-5-7-20(29)8-6-19)24(17-33)27-26(28)22-10-9-21(35-2)15-23(22)30-27/h5-10,15,24,30,33H,3-4,11-14,16-18H2,1-2H3/t24-/m0/s1
InChIKey OHZXSSJFQXFGJA-DEOSSOPVSA-N
SMILES CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)Cl
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1-[(1R)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone (CHEBI:128477) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-40031 LINCS
View more database links