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CHEBI:202606 - Trisorbicillinone B

ChEBI IDCHEBI:202606
ChEBI NameTrisorbicillinone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H48O13
Net Charge0
Average Mass760.833
Monoisotopic Mass760.30949
SMILESC/C=C/C=C/C(O)=C1C(=O)[C@](C)(O)[C@]2(O)O[C@]3(C)C(=O)C(C)=C(O)C(=C(O)/C=C/[C@H]4[C@H](C)[C@H]5C(=C(O)/C=C/C=C/C)C(=O)[C@]4(C)C(=O)[C@@]5(C)O)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C42H48O13/c1-10-12-14-16-23(43)26-29-20(3)22(37(5,33(26)48)36(51)39(29,7)52)18-19-25(45)27-30(46)21(4)32(47)40(8)31(27)38(6)34(49)28(24(44)17-15-13-11-2)35(50)41(9,53)42(38,54)55-40/h10-20,22,29,31,43-46,52-54H,1-9H3/b12-10+,13-11+,16-14+,17-15+,19-18+,26-23?,27-25?,28-24?/t20-,22-,29-,31+,37+,38+,39-,40-,41-,42+/m0/s1
InChIKeyMPYCEVVCKUKTDZ-XQFKMQKHSA-N
Species of MetaboliteComponentSourceComments
Phialocephala (ncbitaxon:150173) - DOI (10.1016/j.tet.2010.04.111)
ChEBI Ontology
Outgoing Relation(s)
Trisorbicillinone B (CHEBI:202606) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(4S,4aR,5aS,9aR,9bR)-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-9-[(E)-1-hydroxy-3-[(1R,2S,3S,4S,5S)-5-hydroxy-8-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3,5-trimethyl-6,7-dioxo-2-bicyclo[2.2.2]octanyl]prop-2-enylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzouran-1,3,6-trione
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