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CHEBI:87837 - ketocytochalasin

ChEBI IDCHEBI:87837
ChEBI Nameketocytochalasin
Stars
DefinitionA cytochalasan alkaloid found in Aspergillus clavatus.
Last Modified3 August 2020
SubmitterAnne Morgat
DownloadsMolfile
FormulaC28H33NO3
Net Charge0
Average Mass431.576
Monoisotopic Mass431.24604
SMILES[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]13C(=O)/C=C/[C@H](C)C(=O)[C@@H](C)C/C=C/[C@H]3C=C(C)[C@H]2C
InChIInChI=1S/C28H33NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1
InChIKeyMZRDRLOYHFZNCS-IZVHRENNSA-N
Species of MetaboliteComponentSourceComments
Arthrinium arundinis (ncbitaxon:335852) - PubMed (25626143)
Aspergillus clavatus (ncbitaxon:5057) - PubMed (24838010)
Roles Classification
Biological Roles:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
ketocytochalasin (CHEBI:87837) has role Aspergillus metabolite (CHEBI:76956)
ketocytochalasin (CHEBI:87837) is a cyclic ketone (CHEBI:3992)
ketocytochalasin (CHEBI:87837) is a cytochalasan alkaloid (CHEBI:75946)
ketocytochalasin (CHEBI:87837) is a enone (CHEBI:51689)
ketocytochalasin (CHEBI:87837) is a macrocycle (CHEBI:51026)
ketocytochalasin (CHEBI:87837) is a organic heterotricyclic compound (CHEBI:26979)
ketocytochalasin (CHEBI:87837) is a γ-lactam (CHEBI:74222)
IUPAC Name 
(3S,3aR,4S,6aS,7E,10S,12S,13E,15aS)-3-benzyl-4,5,10,12-tetramethyl-3,3a,4,6a,9,10-hexahydro-1H-cycloundeca[d]isoindole-1,11,15(2H,12H)-trione
UniProt Name  Source
ketocytochalasinUniProt
Registry NumbersSources
Reaxys:27722608Reaxys
Citations