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CHEBI:178181 - Roquefortine

ChEBI IDCHEBI:178181
ChEBI NameRoquefortine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H23N5O2
Net Charge0
Average Mass389.459
Monoisotopic Mass389.18517
SMILESC=CC(C)(C)C12CC3C(=O)N/C(=C\c4cncn4)C(=O)N3C1Nc1ccccc12
InChIInChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9-
InChIKeySPWSUFUPTSJWNG-SXGWCWSVSA-N
Species of MetaboliteComponentSourceComments
Arisaema erubescens (ncbitaxon:228806) bulb (BTO:0000159) MetaboLights (MTBLS2858)
ChEBI Ontology
Outgoing Relation(s)
Roquefortine (CHEBI:178181) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(4Z)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual XrefsDatabases
4514010ChemSpider