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CHEBI:222695 - Pestalotiopsin A

ChEBI IDCHEBI:222695
ChEBI NamePestalotiopsin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H28O6
Net Charge0
Average Mass340.416
Monoisotopic Mass340.18859
SMILESCO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]23O[C@@H](O)C([C@H]1O)[C@H]2CC3(C)C
InChIInChI=1S/C18H28O6/c1-9-6-12(22-5)15(20)14-11-8-17(3,4)18(11,24-16(14)21)13(7-9)23-10(2)19/h6,11-16,20-21H,7-8H2,1-5H3/b9-6+/t11-,12-,13+,14?,15+,16-,18-/m1/s1
InChIKeyPCHMZVVQOYLBCH-MARDFQJPSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsisspecies (ncbitaxon:36460) - DOI (10.1021/jo951736v)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiopsin A (CHEBI:222695) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1S,2S,4E,6R,7R,9R,13R)-7,13-dihydroxy-6-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
Manual XrefsDatabases
78436198ChemSpider