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CHEBI:225891 - Emeridone E

ChEBI IDCHEBI:225891
ChEBI NameEmeridone E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32O6
Net Charge0
Average Mass428.525
Monoisotopic Mass428.21989
SMILESCC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@]13C[C@]4(C)C(=O)[C@](CO)(C[C@@H]21)[C@]31COC(=O)[C@H]1[C@H]4O
InChIInChI=1S/C25H32O6/c1-20(2)13-5-8-23-10-22(4)17(28)16-18(29)31-12-25(16,23)24(11-26,19(22)30)9-14(23)21(13,3)7-6-15(20)27/h6-7,13-14,16-17,26,28H,5,8-12H2,1-4H3/t13-,14-,16+,17+,21-,22-,23-,24+,25-/m0/s1
InChIKeyJYMICSKWIJDNEN-KVKOVSDGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30608689)
ChEBI Ontology
Outgoing Relation(s)
Emeridone E (CHEBI:225891) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1S,4R,9R,10S,12R,14S,15R,16R,20R)-15-hydroxy-12-(hydroxymethyl)-5,5,9,14-tetramethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione