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CHEBI:208471 - Trisorbicillinone A

ChEBI IDCHEBI:208471
ChEBI NameTrisorbicillinone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H48O13
Net Charge0
Average Mass760.833
Monoisotopic Mass760.30949
SMILESC/C=C/C=C/C(O)=C1/C(O)=C(C)C(=O)[C@]2(C)O[C@]3(O)[C@](C)(O)C(=O)C(C(=O)[C@H]4[C@H](/C=C/C)[C@@]5(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]4[C@@](C)(O)C5=O)=C(O)[C@]3(C)[C@H]12
InChIInChI=1S/C42H48O13/c1-10-13-15-18-22(43)25-28-24(21(17-12-3)37(5,33(25)48)36(51)39(28,7)52)30(46)27-34(49)38(6)31-26(23(44)19-16-14-11-2)29(45)20(4)32(47)40(31,8)55-42(38,54)41(9,53)35(27)50/h10-19,21,24,28,31,43-45,49,52-54H,1-9H3/b13-10+,14-11+,17-12+,18-15+,19-16+,25-22-,26-23+/t21-,24-,28+,31-,37-,38-,39+,40+,41+,42-/m0/s1
InChIKeyZDPBPJNPNRXLNE-LJQQSWLOSA-N
Species of MetaboliteComponentSourceComments
Ascomycotaspecies FL30r (ncbitaxon:604298) - DOI (10.1016/j.tetlet.2007.05.134)
ChEBI Ontology
Outgoing Relation(s)
Trisorbicillinone A (CHEBI:208471) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(4R,4aS,5aR,9Z,9aS,9bS)-1,4,4a,8-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-[(1R,2S,3S,4S,6R,7Z)-6-hydroxy-7-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,6-dimethyl-5,8-dioxo-3-[(E)-prop-1-enyl]bicyclo[2.2.2]octane-2-carbonyl]-4,5a,7,9b-tetramethyl-9aH-dibenzouran-3,6-dione
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