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CHEBI:220586 - Isoamericanoic acid A

ChEBI IDCHEBI:220586
ChEBI NameIsoamericanoic acid A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H16O7
Net Charge0
Average Mass344.319
Monoisotopic Mass344.08960
SMILESO=C(O)/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2
InChIInChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-15-7-10(2-6-17(22)23)1-5-14(15)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18-/m1/s1
InChIKeyRVKSBQRLCFURSH-QFNLJVBBSA-N
Species of MetaboliteComponentSourceComments
Ophioceras dolichostomum (ncbitaxon:367097) - PubMed (20552522)
ChEBI Ontology
Outgoing Relation(s)
Isoamericanoic acid A (CHEBI:220586) is a benzodioxine (CHEBI:64096)
IUPAC Name 
(E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid
Manual XrefsDatabases
78441573ChemSpider