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CHEBI:198515 - Circumdatin D

ChEBI IDCHEBI:198515
ChEBI NameCircumdatin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19N3O5
Net Charge0
Average Mass393.399
Monoisotopic Mass393.13247
SMILESCOc1ccc2c(c1)C(=O)N1CCC[C@H]1c1nc3c(O)cc(OC)cc3c(=O)n1-2
InChIInChI=1S/C21H19N3O5/c1-28-11-5-6-15-13(8-11)20(26)23-7-3-4-16(23)19-22-18-14(21(27)24(15)19)9-12(29-2)10-17(18)25/h5-6,8-10,16,25H,3-4,7H2,1-2H3/t16-/m0/s1
InChIKeySKCHUVDMAXVDEA-INIZCTEOSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ochraceus (ncbitaxon:40380) - PubMed (10395516)
ChEBI Ontology
Outgoing Relation(s)
Circumdatin D (CHEBI:198515) is a pyrimidodiazepine (CHEBI:39306)
IUPAC Name 
(2S)-20-hydroxy-10,18-dimethoxy-6,14,22-triazapentacyclo[12.8.0.02,6.08,13.016,21]docosa-1(22),8(13),9,11,16(21),17,19-heptaene-7,15-dione
Manual XrefsDatabases
9969549ChemSpider