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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 11-bromo-17-hydroxyroquefortine C
ChEBI ID CHEBI:205125
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H22BrN5O3
Net Charge 0
Average Mass 484.354
Monoisotopic Mass 483.09060
InChI InChI=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
InChIKey UMCGQJQCISUBIM-IWLGAPBKSA-N
SMILES BrC1=CC2=C(NC3[C@@]2(C(C=C)(C)C)C[C@H]4C(=O)N\C(\C(N34)=O)=C(/O)\C=5NC=NC5)C=C1
Metabolite of Species Details
Penicillium chrysogenum (NCBI:txid5076) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
78441907 ChemSpider
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