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CHEBI:183713 - Roquefortine C

ChEBI IDCHEBI:183713
ChEBI NameRoquefortine C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H23N5O2
Net Charge0
Average Mass389.459
Monoisotopic Mass389.18517
SMILES[H][C@@]12C[C@@]3(C(C)(C)C=C)c4ccccc4N[C@@]3([H])N1C(=O)/C(=C\c1cncn1)NC2=O
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+/t17-,20-,22+/m0/s1
InChIKeySPWSUFUPTSJWNG-JJUKSXGLSA-N
Species of MetaboliteComponentSourceComments
Bombus terrestris (ncbitaxon:30195)
hindgut (BTO:0000510) MetaboLights (MTBLS3637)
hemolymph (BTO:0000572) MetaboLights (MTBLS3637)
brain (BTO:0000142) MetaboLights (MTBLS3637)
ChEBI Ontology
Outgoing Relation(s)
Roquefortine C (CHEBI:183713) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4E,7S,9R)-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
10246629ChemSpider
Registry NumbersSources
CAS:58735-64-1ChemIDplus