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CHEBI:214887 - Pestalic acid A

ChEBI IDCHEBI:214887
ChEBI NamePestalic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O8
Net Charge0
Average Mass408.447
Monoisotopic Mass408.17842
SMILESCCCCC[C@H]1O[C@H](OC)C2=C(C(O)=C(C/C=C(\C)C(=O)O)C(=O)C2=O)[C@@H]1OC
InChIInChI=1S/C21H28O8/c1-5-6-7-8-13-19(27-3)14-15(21(28-4)29-13)18(24)17(23)12(16(14)22)10-9-11(2)20(25)26/h9,13,19,21-22H,5-8,10H2,1-4H3,(H,25,26)/b11-9+/t13-,19-,21+/m1/s1
InChIKeyZGPKVKMFICYNBT-GUDDBWRYSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - PubMed (28463686)
ChEBI Ontology
Outgoing Relation(s)
Pestalic acid A (CHEBI:214887) is a benzopyran (CHEBI:22727)
IUPAC Name 
(E)-4-[(1S,3R,4S)-5-hydroxy-1,4-dimethoxy-7,8-dioxo-3-pentyl-3,4-dihydro-1H-isochromen-6-yl]-2-methylbut-2-enoic acid
Manual XrefsDatabases
78442156ChemSpider