CHEBI:226785 - Roquefortine J

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Roquefortine J
ChEBI ID CHEBI:226785
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H21N5O2
Net Charge 0
Average Mass 387.443
Monoisotopic Mass 387.16952
InChI InChI=1S/C22H21N5O2/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/h4-12,20,26H,1H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t20-,22+/m0/s1
InChIKey JVOSYWOUJMFCTQ-OFBNHTSZSA-N
SMILES O=C/1N2C(C(=O)N\C1=C\C=3NC=NC3)=C[C@@]4([C@H]2NC=5C=CC=CC45)C(C=C)(C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Roquefortine J (CHEBI:226785) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,4E,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-7,10,12,14-tetraene-3,6-dione
Manual Xref Database
65791033 ChemSpider
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