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CHEBI:201125 - Penicillone A

ChEBI IDCHEBI:201125
ChEBI NamePenicillone A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC14H18O4
Net Charge0
Average Mass250.294
Monoisotopic Mass250.12051
SMILESC[C@@H]1[C@H]2CCC(=O)[C@H]3C(=O)[C@]1(C)C(=O)[C@@](C)(O)[C@H]32
InChIInChI=1S/C14H18O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-7,9-10,18H,4-5H2,1-3H3/t6-,7-,9-,10+,13-,14+/m1/s1
InChIKeyDNVZKCLFZKHNIP-CJHXPDOISA-N
Species of MetaboliteComponentSourceComments
Penicillium terrestre (ncbitaxon:374132) - DOI (10.1016/j.tetlet.2005.05.087)
ChEBI Ontology
Outgoing Relation(s)
Penicillone A (CHEBI:201125) is a β-diketone (CHEBI:67265)
IUPAC Name 
(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione
Manual XrefsDatabases
9463135ChemSpider