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CHEBI:227046 - Emerone C

ChEBI IDCHEBI:227046
ChEBI NameEmerone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O7
Net Charge0
Average Mass394.464
Monoisotopic Mass394.19915
SMILESCc1oc(=O)c2c(c1C)O[C@]1(C)[C@@H](C(O)C(=O)C(C)C)O[C@](C)(O)[C@H](C)[C@H]1C2
InChIInChI=1S/C21H30O7/c1-9(2)15(22)16(23)18-20(6)14(11(4)21(7,25)28-18)8-13-17(27-20)10(3)12(5)26-19(13)24/h9,11,14,16,18,23,25H,8H2,1-7H3/t11-,14-,16?,18-,20+,21+/m1/s1
InChIKeyJUCZQASQGNROHK-PTGDEUTISA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31498363)
ChEBI Ontology
Outgoing Relation(s)
Emerone C (CHEBI:227046) is a pyranone (CHEBI:37963)
IUPAC Name 
(3S,4R,6S,7R,8R)-6-hydroxy-4-(1-hydroxy-3-methyl-2-oxobutyl)-3,6,7,13,14-pentamethyl-2,5,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one