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CHEBI:224832 - Circumdatin E

ChEBI IDCHEBI:224832
ChEBI NameCircumdatin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H17N3O4
Net Charge0
Average Mass363.373
Monoisotopic Mass363.12191
SMILESCOc1cc(O)c2nc3n(c(=O)c2c1)-c1ccccc1C(=O)N1CCC[C@@H]31
InChIInChI=1S/C20H17N3O4/c1-27-11-9-13-17(16(24)10-11)21-18-15-7-4-8-22(15)19(25)12-5-2-3-6-14(12)23(18)20(13)26/h2-3,5-6,9-10,15,24H,4,7-8H2,1H3/t15-/m0/s1
InChIKeyJIIDXCQQSWFYCR-HNNXBMFYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ochraceus (ncbitaxon:40380) - PubMed (10395516)
ChEBI Ontology
Outgoing Relation(s)
Circumdatin E (CHEBI:224832) is a pyrimidodiazepine (CHEBI:39306)
IUPAC Name 
(2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.02,6.08,13.016,21]docosa-1(22),8,10,12,16(21),17,19-heptaene-7,15-dione
Manual XrefsDatabases
8746078ChemSpider