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CHEBI:132513 - celafurine

ChEBI IDCHEBI:132513
ChEBI Namecelafurine
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spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group.
Last Modified21 November 2016
Submitterliuqingping
DownloadsMolfile
FormulaC21H27N3O3
Net Charge0
Average Mass369.465
Monoisotopic Mass369.20524
SMILESO=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2ccoc2)CCCN1
InChIInChI=1S/C21H27N3O3/c25-20-15-19(17-7-2-1-3-8-17)22-10-4-5-12-24(13-6-11-23-20)21(26)18-9-14-27-16-18/h1-3,7-9,14,16,19,22H,4-6,10-13,15H2,(H,23,25)/t19-/m0/s1
InChIKeyCNJPJUFFFBTCBZ-IBGZPJMESA-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)
celafurine (CHEBI:132513) is a azamacrocycle (CHEBI:52898)
celafurine (CHEBI:132513) is a furans (CHEBI:24129)
celafurine (CHEBI:132513) is a lactam (CHEBI:24995)
celafurine (CHEBI:132513) is a spermidine alkaloid (CHEBI:38524)
IUPAC Name 
(2S)-9-(furan-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
Registry NumbersSources
Reaxys:8013240Reaxys