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CHEBI:198042 - Brevicompanine E

ChEBI IDCHEBI:198042
ChEBI NameBrevicompanine E
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SubmitterMetaboLights
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FormulaC25H33N3O3
Net Charge0
Average Mass423.557
Monoisotopic Mass423.25219
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(=O)CC)c1ccccc12
InChIInChI=1S/C25H33N3O3/c1-7-20(29)27-18-12-10-9-11-16(18)25(24(5,6)8-2)14-19-21(30)26-17(13-15(3)4)22(31)28(19)23(25)27/h8-12,15,17,19,23H,2,7,13-14H2,1,3-6H3,(H,26,30)/t17-,19-,23-,25+/m0/s1
InChIKeyFKIMAYNINSCCGK-CKRMUJODSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (19652417)
ChEBI Ontology
Outgoing Relation(s)
Brevicompanine E (CHEBI:198042) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-16-propanoyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
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78436310ChemSpider