CHEBI:68056 - protuboxepin B

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ChEBI Name protuboxepin B ChEBI ID CHEBI:68056 Definition An organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C21H21N3O3 Net Charge 0 Average Mass 363.40970 Monoisotopic Mass 363.15829 InChI InChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1 InChIKey HGLNJXVDQPBAOO-SJORKVTESA-N SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O Metabolite of Species Details Aspergillus sp. (NCBI:txid5065) Ethylacetate extract of combined agar media of strain SF 5044 See: PubMed Roles Classification Biological Role(s): Aspergillus metabolite Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus . View more via ChEBI Ontology ChEBI Ontology Outgoing protuboxepin B (CHEBI:68056) has role Aspergillus metabolite (CHEBI:76956) protuboxepin B (CHEBI:68056) is a cyclic ether (CHEBI:37407) protuboxepin B (CHEBI:68056) is a lactam (CHEBI:24995) protuboxepin B (CHEBI:68056) is a organic heterotricyclic compound (CHEBI:26979) protuboxepin B (CHEBI:68056) is a organonitrogen heterocyclic compound (CHEBI:38101) IUPAC Name (8R*,11S*)-8-benzyl-11-(propan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione Registry Number Type Source 21548695 Reaxys Registry Number Reaxys Citation Type Source 21366228 PubMed citation Europe PMC Last Modified 13 January 2014