CHEBI:128396 - 1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone
ChEBI ID CHEBI:128396
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C26H30FN3O3
Net Charge 0
Average Mass 451.534
Monoisotopic Mass 451.22712
InChI InChI=1S/C26H30FN3O3/c1-4-23(32)30-16-26(14-29(15-26)12-17-5-7-18(27)8-6-17)24-20-10-9-19(33-3)11-21(20)28(2)25(24)22(30)13-31/h5-11,22,31H,4,12-16H2,1-3H3/t22-/m1/s1
InChIKey FTACQXCIEUQBTI-JOCHJYFZSA-N
SMILES CCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C
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-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone (CHEBI:128396) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-39951 LINCS
View more database links