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CHEBI:201211 - Sorbicatechol A

ChEBI IDCHEBI:201211
ChEBI NameSorbicatechol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O6
Net Charge0
Average Mass398.455
Monoisotopic Mass398.17294
SMILESC/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C23H26O6/c1-5-6-7-8-17(25)19-15-12-14(13-9-10-16(24)18(11-13)29-4)22(2,20(19)26)21(27)23(15,3)28/h5-11,14-15,24-25,28H,12H2,1-4H3/b6-5+,8-7+,19-17-/t14-,15+,22-,23+/m1/s1
InChIKeyGSRGQKYQEBYBAG-NKKQVTBGSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24495078)
ChEBI Ontology
Outgoing Relation(s)
Sorbicatechol A (CHEBI:201211) is a alkylbenzene (CHEBI:38976)
Sorbicatechol A (CHEBI:201211) is a ring assembly (CHEBI:36820)
IUPAC Name 
(1R,3S,4S,5Z,7R)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-(4-hydroxy-3-methoxyphenyl)-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
Manual XrefsDatabases
31130424ChemSpider