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CHEBI:68861 - Aspirochlorine

ChEBI IDCHEBI:68861
ChEBI NameAspirochlorine
Stars
DefinitionA natural product found in Aspergillus oryzae.
Last Modified27 October 2016
DownloadsMolfile
FormulaC12H9ClN2O5S2
Net Charge0
Average Mass360.800
Monoisotopic Mass359.96414
SMILES[H][C@]12NC(=O)[C@]3(Oc4cc(O)c(Cl)cc4[C@]3([H])SS1)N(OC)C2=O
InChIInChI=1S/C12H9ClN2O5S2/c1-19-15-10(17)9-14-11(18)12(15)8(21-22-9)4-2-5(13)6(16)3-7(4)20-12/h2-3,8-9,16H,1H3,(H,14,18)/t8-,9-,12-/m0/s1
InChIKeyXMFSSFONDVHNFO-AUTRQRHGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus oryzae (ncbitaxon:5062) - PubMed (22026385)
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
Aspirochlorine (CHEBI:68861) has role Aspergillus metabolite (CHEBI:76956)
Aspirochlorine (CHEBI:68861) is a organic heterotetracyclic compound (CHEBI:38163)
Synonyms  Source
(1R,9S,12S)-6-Chloro-5-hydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.0(1,9).0(3,8)]hexadeca-3,5,7-triene-14,16-dioneChEBI
(3S,5aR,10bS)-9-chloro-8-hydroxy-11-methoxy-3,4-dihydro-5H,10bH-5a,3-(epiminomethano)[1]benzofuro[2,3-f][1,2,4]dithiazepine-5,12-dioneChEBI
Citations