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CHEBI:204565 - Aspergillazine A

ChEBI IDCHEBI:204565
ChEBI NameAspergillazine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H20N2O8S
Net Charge0
Average Mass448.453
Monoisotopic Mass448.09404
SMILESCOc1ccc2cc(NC(=O)[C@@]34C[C@]5(O)[C@@H](C=C[C@@H](O)[C@@H]5ON3)S4)c(=O)oc2c1OC
InChIInChI=1S/C20H20N2O8S/c1-27-12-5-3-9-7-10(17(24)29-14(9)15(12)28-2)21-18(25)20-8-19(26)13(31-20)6-4-11(23)16(19)30-22-20/h3-7,11,13,16,22-23,26H,8H2,1-2H3,(H,21,25)/t11-,13-,16+,19+,20+/m1/s1
InChIKeyBORNJBKYDWJXSF-JKRAONCPSA-N
Species of MetaboliteComponentSourceComments
Trichoderma virens (ncbitaxon:29875) - PubMed (15602607)
ChEBI Ontology
Outgoing Relation(s)
Aspergillazine A (CHEBI:204565) is a coumarins (CHEBI:23403)
IUPAC Name 
(1S,4S,5R,8R,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.04,9]undec-6-ene-1-carboxamide
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9594383ChemSpider