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CHEBI:212649 - Brevicompanine B

ChEBI IDCHEBI:212649
ChEBI NameBrevicompanine B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H29N3O2
Net Charge0
Average Mass367.493
Monoisotopic Mass367.22598
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H29N3O2/c1-6-21(4,5)22-12-17-18(26)23-16(11-13(2)3)19(27)25(17)20(22)24-15-10-8-7-9-14(15)22/h6-10,13,16-17,20,24H,1,11-12H2,2-5H3,(H,23,26)/t16-,17+,20+,22-/m1/s1
InChIKeyHAXPBJUEOMQIJN-HBCLNWRISA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1039/a803880e)
ChEBI Ontology
Outgoing Relation(s)
Brevicompanine B (CHEBI:212649) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
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8960513ChemSpider