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CHEBI:198831 - S14-95

ChEBI IDCHEBI:198831
ChEBI NameS14-95
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SubmitterMetaboLights
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FormulaC28H34O5
Net Charge0
Average Mass450.575
Monoisotopic Mass450.24062
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3Cc4c(cc(-c5ccccc5)oc4=O)O[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C28H34O5/c1-17(29)31-24-12-13-27(4)22(26(24,2)3)11-14-28(5)23(27)15-19-21(33-28)16-20(32-25(19)30)18-9-7-6-8-10-18/h6-10,16,22-24H,11-15H2,1-5H3/t22-,23+,24-,27-,28+/m0/s1
InChIKeyMIBRSIZECYPMLX-KZEXJIRGSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (12817806)
ChEBI Ontology
Outgoing Relation(s)
S14-95 (CHEBI:198831) is a organic heterotricyclic compound (CHEBI:26979)
S14-95 (CHEBI:198831) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R,2S,5S,7R,10R)-2,6,6,10-tetramethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
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9158442ChemSpider