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CHEBI:208140 - Circumdatin A

ChEBI IDCHEBI:208140
ChEBI NameCircumdatin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19N3O5
Net Charge0
Average Mass393.399
Monoisotopic Mass393.13247
SMILESCOC1=Cc2c(nc3n(c2=O)-c2ccc(OC)cc2C(=O)N2CCC[C@@H]32)OC=C1
InChIInChI=1S/C21H19N3O5/c1-27-12-5-6-16-14(10-12)20(25)23-8-3-4-17(23)18-22-19-15(21(26)24(16)18)11-13(28-2)7-9-29-19/h5-7,9-11,17H,3-4,8H2,1-2H3/t17-/m0/s1
InChIKeyYWIHZIZWXOCIAO-KRWDZBQOSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ochraceus (ncbitaxon:40380) - PubMed (11674237)
ChEBI Ontology
Outgoing Relation(s)
Circumdatin A (CHEBI:208140) is a pyrimidodiazepine (CHEBI:39306)
IUPAC Name 
10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione
Manual XrefsDatabases
78435089ChemSpider