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CHEBI:200529 - Roquefortine I

ChEBI IDCHEBI:200529
ChEBI NameRoquefortine I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25N5O3
Net Charge0
Average Mass419.485
Monoisotopic Mass419.19574
SMILESC=CC(C)(C)[C@@]12CC3(OC)C(=O)N/C(=C/c4cncn4)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C23H25N5O3/c1-5-21(2,3)22-12-23(31-4)20(30)27-17(10-14-11-24-13-25-14)18(29)28(23)19(22)26-16-9-7-6-8-15(16)22/h5-11,13,19,26H,1,12H2,2-4H3,(H,24,25)(H,27,30)/b17-10+/t19-,22+,23?/m0/s1
InChIKeyVBCVNTFADLECCP-UINVOOSUSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies F23-2 (ncbitaxon:543960) - PubMed (20186171)
ChEBI Ontology
Outgoing Relation(s)
Roquefortine I (CHEBI:200529) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4E,9R)-4-(1H-imidazol-5-ylmethylidene)-7-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual XrefsDatabases
28287450ChemSpider