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CHEBI:212467 - Pestalofone C

ChEBI IDCHEBI:212467
ChEBI NamePestalofone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H40O6
Net Charge0
Average Mass520.666
Monoisotopic Mass520.28249
SMILESC=C(C)/C=C1C(=C2\C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)C2=O)/C=C(C)C[C@@]/12C[C@H](O)[C@@H]1O[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C32H40O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-25,27-28,33-34H,5,10-11,14-16H2,1-4,6-7H3/b22-21+,23-12-/t24-,25-,27-,28-,30+,31+,32-/m0/s1
InChIKeyLJTKUBXRWULZKS-PDIAYQMFSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (19101157)
ChEBI Ontology
Outgoing Relation(s)
Pestalofone C (CHEBI:212467) is a oxacycle (CHEBI:38104)
IUPAC Name 
(1S,3R,3'E,4'Z,5S,6S)-5-hydroxy-3'-[(1S,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-1'-methyl-1-(3-methylbut-2-enyl)-4'-(2-methylprop-2-enylidene)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexene]-2-one
Manual XrefsDatabases
23334613ChemSpider