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CHEBI:217594 - Roquefortine E

ChEBI IDCHEBI:217594
ChEBI NameRoquefortine E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31N5O2
Net Charge0
Average Mass457.578
Monoisotopic Mass457.24778
SMILESC=CC(C)(C)c1ncnc1/C=C1/NC(=O)[C@@H]2C[C@@]3(C(C)(C)C=C)c4ccccc4N[C@H]3N2C1=O
InChIInChI=1S/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)/b19-13+/t20-,24-,27+/m0/s1
InChIKeyYOEIOWQHMDDCDD-HJILTBFVSA-N
Species of MetaboliteComponentSourceComments
Gymnoascus reessii (ncbitaxon:69890) - PubMed (16309319)
ChEBI Ontology
Outgoing Relation(s)
Roquefortine E (CHEBI:217594) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-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
4483798ChemSpider