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CHEBI:68055 - protuboxepin A

ChEBI IDCHEBI:68055
ChEBI Nameprotuboxepin A
Stars
DefinitionAn 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 a butan-2-yl group at position 11. It has been isolated from Aspergillus species.
Last Modified13 January 2014
DownloadsMolfile
FormulaC22H23N3O3
Net Charge0
Average Mass377.444
Monoisotopic Mass377.17394
SMILES[H][C@@]1(C(C)CC)NC(=O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1
InChIInChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18+/m1/s1
InChIKeyUOBOWSHNMYJJFQ-QIWLAUOQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus sp. (ncbitaxon:5065) - PubMed (21366228) Ethylacetate extract of combined agar media Strain: SF 5044
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
protuboxepin A (CHEBI:68055) has role Aspergillus metabolite (CHEBI:76956)
protuboxepin A (CHEBI:68055) is a cyclic ether (CHEBI:37407)
protuboxepin A (CHEBI:68055) is a lactam (CHEBI:24995)
protuboxepin A (CHEBI:68055) is a organic heterotricyclic compound (CHEBI:26979)
protuboxepin A (CHEBI:68055) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name 
(8R,11S)-8-benzyl-11-(butan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione
Registry NumbersSources
Reaxys:21548696Reaxys
Citations