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CHEBI:203142 - Trisorbicillinone D

ChEBI IDCHEBI:203142
ChEBI NameTrisorbicillinone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H48O12
Net Charge0
Average Mass744.834
Monoisotopic Mass744.31458
SMILESC/C=C/C=C/C(O)=C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@@H](C)[C@@H]2/C=C/C(O)=C1C(=O)[C@@]2(C)[C@H]3C(=C(O)/C=C/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@]4(O)[C@]3(C)O[C@@]12O
InChIInChI=1S/C42H48O12/c1-10-12-14-16-22(43)25-28-20(3)21(35(4,31(25)46)34(49)38(28,7)50)18-19-24(45)27-30-37(6)32(47)26(23(44)17-15-13-11-2)29-36(5,33(27)48)41(51)40(30,9)54-42(37,52)39(29,8)53-41/h10-21,28-30,43-45,50-52H,1-9H3/b12-10+,13-11+,16-14+,17-15+,19-18+,25-22?,26-23?,27-24?/t20-,21-,28-,29+,30+,35+,36+,37+,38-,39+,40-,41+,42-/m0/s1
InChIKeyRXMFKYAIUPCRJW-UJNFNLQFSA-N
Species of MetaboliteComponentSourceComments
Phialocephala (ncbitaxon:150173) - DOI (10.1016/j.tet.2010.04.111)
ChEBI Ontology
Outgoing Relation(s)
Trisorbicillinone D (CHEBI:203142) is a oxacycle (CHEBI:38104)
IUPAC Name 
(1S,3S,4R,7R,8R,10R,11R,14R)-3,10-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-13-[(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]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
Manual XrefsDatabases
78436963ChemSpider