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CHEBI:200334 - Bromoroquefortine C

ChEBI IDCHEBI:200334
ChEBI NameBromoroquefortine C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22BrN5O2
Net Charge0
Average Mass468.355
Monoisotopic Mass467.09569
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cncn4)C(=O)N3C1Nc1ccc(Br)cc12
InChIInChI=1S/C22H22BrN5O2/c1-4-21(2,3)22-9-17-18(29)26-16(8-13-10-24-11-25-13)19(30)28(17)20(22)27-15-6-5-12(23)7-14(15)22/h4-8,10-11,17,20,27H,1,9H2,2-3H3,(H,24,25)(H,26,29)/b16-8+/t17-,20?,22+/m0/s1
InChIKeyLPLFVWKHFVLGEC-DTRKPXCKSA-N
Species of MetaboliteComponentSourceComments
Penicillium chrysogenum (ncbitaxon:5076) - DOI (10.1002/hlca.201300447)
ChEBI Ontology
Outgoing Relation(s)
Bromoroquefortine C (CHEBI:200334) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(4E,7S,9R)-12-bromo-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
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78441883ChemSpider