CHEBI:200334 - Bromoroquefortine C

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ChEBI Name Bromoroquefortine C
ChEBI ID CHEBI:200334
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H22BrN5O2
Net Charge 0
Average Mass 468.355
Monoisotopic Mass 467.09569
InChI InChI=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
InChIKey LPLFVWKHFVLGEC-DTRKPXCKSA-N
SMILES BrC1=CC2=C(NC3[C@@]2(C(C=C)(C)C)C[C@H]4C(=O)N\C(\C(N34)=O)=C\C=5NC=NC5)C=C1
Metabolite of Species Details
Penicillium chrysogenum (NCBI:txid5076) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
78441883 ChemSpider
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