EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:215191 - Simplicildone I

Default Structure
ChEBI IDCHEBI:215191
ChEBI NameSimplicildone I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H28O8
Net Charge0
Average Mass528.557
Monoisotopic Mass528.17842
SMILESCc1cc(O)cc(Oc2cc(C)cc(O)c2Cc2c(O)cc(C)c3c2Oc2c(C)cc(O)c(C)c2OC3=O)c1
InChIInChI=1S/C31H28O8/c1-14-6-19(32)12-20(7-14)37-26-9-15(2)8-24(34)21(26)13-22-25(35)10-16(3)27-30(22)38-28-17(4)11-23(33)18(5)29(28)39-31(27)36/h6-12,32-35H,13H2,1-5H3
InChIKeyUYXDVUJTNGMVJT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (28803995)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone I (CHEBI:215191) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
3,9-dihydroxy-10-[[2-hydroxy-6-(3-hydroxy-5-methylphenoxy)-4-methylphenyl]methyl]-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
Manual XrefsDatabases
78436049ChemSpider