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CHEBI:215232 - Simplicildone H

Default Structure
ChEBI IDCHEBI:215232
ChEBI NameSimplicildone H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H30O11
Net Charge0
Average Mass614.603
Monoisotopic Mass614.17881
SMILESCc1cc(O)c(C)c2c1Oc1c(COCc3c(O)cc(C)c4c3Oc3c(C)cc(O)c(C)c3OC4=O)c(O)cc(C)c1C(=O)O2
InChIInChI=1S/C34H30O11/c1-13-7-23(37)19(31-25(13)33(39)44-29-17(5)21(35)9-15(3)27(29)42-31)11-41-12-20-24(38)8-14(2)26-32(20)43-28-16(4)10-22(36)18(6)30(28)45-34(26)40/h7-10,35-38H,11-12H2,1-6H3
InChIKeyCTCUQIRJRPJRDU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (28803995)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone H (CHEBI:215232) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
10-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methoxymethyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
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78436055ChemSpider