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CHEBI:189115 - Circumdatin J

ChEBI IDCHEBI:189115
ChEBI NameCircumdatin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19N3O4
Net Charge0
Average Mass377.400
Monoisotopic Mass377.13756
SMILES[H][C@@]12CCCN1C(=O)c1cc(OC)ccc1-n1c2nc2ccc(OC)cc2c1=O
InChIInChI=1S/C21H19N3O4/c1-27-12-5-7-16-14(10-12)21(26)24-17-8-6-13(28-2)11-15(17)20(25)23-9-3-4-18(23)19(24)22-16/h5-8,10-11,18H,3-4,9H2,1-2H3/t18-/m0/s1
InChIKeyYIUZDKJFCJRTGY-SFHVURJKSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
ChEBI Ontology
Outgoing Relation(s)
Circumdatin J (CHEBI:189115) is a pyrimidodiazepine (CHEBI:39306)
IUPAC Name 
(2S)-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
27023521ChemSpider