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CHEBI:199637 - Circumdatin B

ChEBI IDCHEBI:199637
ChEBI NameCircumdatin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H17N3O4
Net Charge0
Average Mass363.373
Monoisotopic Mass363.12191
SMILESCOC1=Cc2c(nc3n(c2=O)-c2ccccc2C(=O)N2CCC[C@@H]32)OC=C1
InChIInChI=1S/C20H17N3O4/c1-26-12-8-10-27-18-14(11-12)20(25)23-15-6-3-2-5-13(15)19(24)22-9-4-7-16(22)17(23)21-18/h2-3,5-6,8,10-11,16H,4,7,9H2,1H3/t16-/m0/s1
InChIKeyVCIODNPNVXXHGP-INIZCTEOSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ochraceus (ncbitaxon:40380) - PubMed (11674237)
ChEBI Ontology
Outgoing Relation(s)
Circumdatin B (CHEBI:199637) is a pyrimidodiazepine (CHEBI:39306)
IUPAC Name 
(2S)-18-methoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione
Manual XrefsDatabases
27025821ChemSpider