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CHEBI:213466 - Phomopsinin A acetate

ChEBI IDCHEBI:213466
ChEBI NamePhomopsinin A acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H20O8
Net Charge0
Average Mass364.350
Monoisotopic Mass364.11582
SMILESCOc1cc(OC)c2c(c1)C(=O)OC[C@H]([C@@H](CC(C)=O)OC(C)=O)C2=O
InChIInChI=1S/C18H20O8/c1-9(19)5-14(26-10(2)20)13-8-25-18(22)12-6-11(23-3)7-15(24-4)16(12)17(13)21/h6-7,13-14H,5,8H2,1-4H3/t13-,14-/m1/s1
InChIKeyXSWCEBTUXNKGIS-ZIAGYGMSSA-N
Species of MetaboliteComponentSourceComments
Phomopsis (ncbitaxon:34399) - PubMed (32757200)
ChEBI Ontology
Outgoing Relation(s)
Phomopsinin A acetate (CHEBI:213466) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1R)-1-[(4R)-6,8-dimethoxy-1,5-dioxo-3,4-dihydro-2-benzoxepin-4-yl]-3-oxobutyl] acetate