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CHEBI:221018 - Monocillin III

ChEBI IDCHEBI:221018
ChEBI NameMonocillin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H20O6
Net Charge0
Average Mass332.352
Monoisotopic Mass332.12599
SMILESC[C@@H]1C[C@H]2O[C@@H]2CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H20O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2,4,8-10,15-16,20-21H,3,5-7H2,1H3/b4-2+/t10-,15-,16-/m1/s1
InChIKeyXFALPAMSDFFXGY-XLFSOCHTSA-N
Species of MetaboliteComponentSourceComments
Monocillium (ncbitaxon:581188) - DOI (10.1139/m80-133)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Monocillin III (CHEBI:221018) is a hydroxybenzoic acid (CHEBI:24676)
IUPAC Name 
(4R,6R,8R,11E)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
Manual XrefsDatabases
4979976ChemSpider