CHEBI:208471 - Trisorbicillinone A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Trisorbicillinone A
ChEBI ID CHEBI:208471
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H48O13
Net Charge 0
Average Mass 760.833
Monoisotopic Mass 760.30949
InChI InChI=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
InChIKey ZDPBPJNPNRXLNE-LJQQSWLOSA-N
SMILES O=C1C(=C(O)[C@@]2([C@@H]3/C(/C(O)=C(C([C@@]3(O[C@@]2([C@@]1(O)C)O)C)=O)C)=C(/O)\C=C\C=C\C)C)C(=O)[C@@H]4[C@@H]5/C(/C(=O)[C@@]([C@H]4/C=C/C)(C)C([C@@]5(O)C)=O)=C(/O)\C=C\C=C\C
Metabolite of Species Details
Ascomycotaspecies FL30r (NCBI:txid604298) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
78438450 ChemSpider
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