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CHEBI:207697 - Pestalofone B

ChEBI IDCHEBI:207697
ChEBI NamePestalofone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H42O6
Net Charge0
Average Mass522.682
Monoisotopic Mass522.29814
SMILESC=C(C)/C=C1C(=C2\C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]2O)/C=C(C)C[C@@]/12C[C@H](O)[C@@H]1O[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C32H42O6/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/h8-9,12-13,24-28,33-35H,5,10-11,14-16H2,1-4,6-7H3/b22-21+,23-12-/t24-,25-,26+,27-,28-,30+,31+,32-/m0/s1
InChIKeyGMNIUJUEVAPRMH-OLTDJHSXSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (19101157)
ChEBI Ontology
Outgoing Relation(s)
Pestalofone B (CHEBI:207697) is a oxacycle (CHEBI:38104)
IUPAC Name 
(1S,3R,3'E,4'Z,5S,6S)-3'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-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
23334579ChemSpider