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CHEBI:200851 - Epicolactone

ChEBI IDCHEBI:200851
ChEBI NameEpicolactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H16O8
Net Charge0
Average Mass348.307
Monoisotopic Mass348.08452
SMILESCC1=C(O)C(=O)[C@@H]2[C@]3(O)C(=O)C(O)=C(C)[C@@]24COC(=O)[C@]42COC[C@@]123
InChIInChI=1S/C17H16O8/c1-6-9(19)12(21)17(23)11-10(20)8(18)7(2)15(17)4-24-5-16(15)13(22)25-3-14(6,11)16/h11,18-19,23H,3-5H2,1-2H3/t11-,14-,15+,16+,17-/m0/s1
InChIKeyMDXYLODIRJHEHM-VGVPKUIYSA-N
Species of MetaboliteComponentSourceComments
Epicoccum (ncbitaxon:104397) - DOI (10.1002/ejoc.201300146)
ChEBI Ontology
Outgoing Relation(s)
Epicolactone (CHEBI:200851) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1S,5R,9R,13S,14R)-11,14,16-trihydroxy-10,17-dimethyl-3,7-dioxapentacyclo[11.4.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione
Manual XrefsDatabases
78436685ChemSpider