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CHEBI:132335 - celabenzine

ChEBI IDCHEBI:132335
ChEBI Namecelabenzine
Stars
DefinitionA cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group.
Secondary ChEBI IDCHEBI:3518
Last Modified23 March 2018
Submitterliuqingping
DownloadsMolfile
FormulaC23H29N3O2
Net Charge0
Average Mass379.504
Monoisotopic Mass379.22598
SMILESO=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2ccccc2)CCCN1
InChIInChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1
InChIKeyLSYKFBZWBDMZLQ-NRFANRHFSA-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)
celabenzine (CHEBI:132335) is a azamacrocycle (CHEBI:52898)
celabenzine (CHEBI:132335) is a benzamides (CHEBI:22702)
celabenzine (CHEBI:132335) is a lactam (CHEBI:24995)
celabenzine (CHEBI:132335) is a spermidine alkaloid (CHEBI:38524)
IUPAC Name 
(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
Synonym  Source
celabazineChEBI
Manual XrefsDatabases
C10578KEGG COMPOUND
C00002322KNApSAcK
442847PubChem Compound
Registry NumbersSources
Reaxys:8012132Reaxys
CAS:53938-08-2KEGG COMPOUND