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CHEBI:225239 - Pestalotiphain B

ChEBI IDCHEBI:225239
ChEBI NamePestalotiphain B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H26O5
Net Charge0
Average Mass322.401
Monoisotopic Mass322.17802
SMILESCO[C@]12C=C(C)C[C@H](OC(C)=O)[C@]3(O1)[C@H](CC3(C)C)C(CO)=C2
InChIInChI=1S/C18H26O5/c1-11-6-15(22-12(2)20)18-14(9-16(18,3)4)13(10-19)8-17(7-11,21-5)23-18/h7-8,14-15,19H,6,9-10H2,1-5H3/t14-,15+,17-,18-/m1/s1
InChIKeyXGXZMADEULZNCH-CYGHRXIMSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis hainanensis (ncbitaxon:679339) - PubMed (33064488)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiphain B (CHEBI:225239) is a ketal (CHEBI:59777)
IUPAC Name 
[(1S,4R,7R,11S)-5-(hydroxymethyl)-7-methoxy-2,2,9-trimethyl-12-oxatricyclo[5.4.1.01,4]dodeca-5,8-dien-11-yl] acetate