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CHEBI:200198 - Isomarinone

ChEBI IDCHEBI:200198
ChEBI NameIsomarinone
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SubmitterMetaboLights
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FormulaC25H27BrO5
Net Charge0
Average Mass487.390
Monoisotopic Mass486.10419
SMILESCC(C)=CCC[C@]1(C)OC2=C(C(=O)c3cc(O)c(Br)c(O)c3C2=O)[C@H]2C=C(C)CC[C@H]21
InChIInChI=1S/C25H27BrO5/c1-12(2)6-5-9-25(4)16-8-7-13(3)10-14(16)19-21(28)15-11-17(27)20(26)22(29)18(15)23(30)24(19)31-25/h6,10-11,14,16,27,29H,5,7-9H2,1-4H3/t14-,16+,25-/m0/s1
InChIKeyXCPLWPFXHVVETA-JCIOZEIESA-N
Species of MetaboliteComponentSourceComments
Actinomyces (ncbitaxon:1654) - DOI (10.1016/s0040-4039(00)00117-9)
ChEBI Ontology
Outgoing Relation(s)
Isomarinone (CHEBI:200198) is a organic heterotricyclic compound (CHEBI:26979)
Isomarinone (CHEBI:200198) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(4aR,5S,12bS)-9-bromo-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho[3,2-c]isochromene-7,12-dione
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