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CHEBI:205125 - 11-bromo-17-hydroxyroquefortine C

ChEBI IDCHEBI:205125
ChEBI Name11-bromo-17-hydroxyroquefortine C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22BrN5O3
Net Charge0
Average Mass484.354
Monoisotopic Mass483.09060
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C(\O)c4cncn4)C(=O)N3C1Nc1ccc(Br)cc12
InChIInChI=1S/C22H22BrN5O3/c1-4-21(2,3)22-8-15-18(30)27-16(17(29)14-9-24-10-25-14)19(31)28(15)20(22)26-13-6-5-11(23)7-12(13)22/h4-7,9-10,15,20,26,29H,1,8H2,2-3H3,(H,24,25)(H,27,30)/b17-16-/t15-,20?,22+/m0/s1
InChIKeyUMCGQJQCISUBIM-IWLGAPBKSA-N
Species of MetaboliteComponentSourceComments
Penicillium chrysogenum (ncbitaxon:5076) - DOI (10.1002/hlca.201300447)
ChEBI Ontology
Outgoing Relation(s)
11-bromo-17-hydroxyroquefortine C (CHEBI:205125) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(4Z,7S,9R)-12-bromo-4-[hydroxy(1H-imidazol-5-yl)methylidene]-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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78441907ChemSpider