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CHEBI:202054 - Roquefortine H

ChEBI IDCHEBI:202054
ChEBI NameRoquefortine H
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H33N5O3
Net Charge0
Average Mass487.604
Monoisotopic Mass487.25834
SMILESC=CC(C)(C)[C@@]12CC3C(=O)N/C(=C/c4cn(C(C)(C)CC(C)=O)cn4)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22?,25-,28+/m0/s1
InChIKeyIOMOQUZQAXSJJI-NPCLQBQOSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies F23-2 (ncbitaxon:543960) - PubMed (20186171)
ChEBI Ontology
Outgoing Relation(s)
Roquefortine H (CHEBI:202054) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4E,9R)-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual XrefsDatabases
78436805ChemSpider