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CHEBI:198731 - Chloctanspirone A

ChEBI IDCHEBI:198731
ChEBI NameChloctanspirone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H23ClO7
Net Charge0
Average Mass422.861
Monoisotopic Mass422.11323
SMILESC/C=C/C=C/C(O)=C1\C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@H]1[C@](C)(O)C2=O
InChIInChI=1S/C21H23ClO7/c1-4-5-6-7-11(23)13-14-20(3,29)18(28)19(2,17(13)27)9-21(14)15(25)10(22)8-12(24)16(21)26/h4-8,12,14,16,23-24,26,29H,9H2,1-3H3/b5-4+,7-6+,13-11+/t12-,14+,16-,19+,20-,21-/m0/s1
InChIKeyPHXAMGFMNFACCT-DGFFYWDSSA-N
Species of MetaboliteComponentSourceComments
Penicillium terrestre (ncbitaxon:374132) - DOI (10.1016/j.tet.2011.08.037)
ChEBI Ontology
Outgoing Relation(s)
Chloctanspirone A (CHEBI:198731) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1R,3S,4R,4'S,5E,5'R,8R)-2'-chloro-3,4',5'-trihydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylspiro[bicyclo[2.2.2]octane-8,6'-cyclohex-2-ene]-1',2,6-trione
Manual XrefsDatabases
78436397ChemSpider