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CHEBI:227039 - Emerone A

ChEBI IDCHEBI:227039
ChEBI NameEmerone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28O8
Net Charge0
Average Mass420.458
Monoisotopic Mass420.17842
SMILESCc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)C(=O)[C@]3(O)C(C)(C)C(=O)C[C@@]3(O)[C@H](C)[C@H]1C2
InChIInChI=1S/C22H28O8/c1-9-11(3)29-18(26)12-7-13-10(2)21(27)8-14(23)19(4,5)22(21,28)17(25)16(24)20(13,6)30-15(9)12/h10,13,16,24,27-28H,7-8H2,1-6H3/t10-,13-,16-,20+,21-,22+/m1/s1
InChIKeyWGHOCMXHILEPRJ-OZTGSLONSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31498363)
ChEBI Ontology
Outgoing Relation(s)
Emerone A (CHEBI:227039) is a pyranone (CHEBI:37963)
IUPAC Name 
(1R,2R,3R,7S,9S,10S)-3,7,9-trihydroxy-2,6,6,10,13,14-hexamethyl-11,15-dioxatetracyclo[8.8.0.03,7.012,17]octadeca-12(17),13-diene-5,8,16-trione