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CHEBI:211409 - Simplicildone K

Default Structure
ChEBI IDCHEBI:211409
ChEBI NameSimplicildone K
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H34O8
Net Charge0
Average Mass546.616
Monoisotopic Mass546.22537
SMILESCc1cc(O)c(C)c2c1Oc1c(Cc3c(C)c4c(c(C)c3O)O[C@@]3(C)OC[C@H](C)[C@H]3C4)c(O)cc(C)c1C(=O)O2
InChIInChI=1S/C32H34O8/c1-13-8-24(34)21(30-25(13)31(36)39-29-17(5)23(33)9-14(2)27(29)38-30)10-19-16(4)20-11-22-15(3)12-37-32(22,7)40-28(20)18(6)26(19)35/h8-9,15,22,33-35H,10-12H2,1-7H3/t15-,22+,32+/m0/s1
InChIKeyBKGMYCGLQMQPCU-TUVZPUFFSA-N
Species of MetaboliteComponentSourceComments
Simplicillium lanosoniveum (ncbitaxon:132112) - PubMed (31394164)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone K (CHEBI:211409) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
10-[[(3R,3aR,9aR)-7-hydroxy-3,5,8,9a-tetramethyl-2,3,3a,4-tetrahydrouro[2,3-b]chromen-6-yl]methyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one