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CHEBI:204412 - Preubetaomerin J

ChEBI IDCHEBI:204412
ChEBI NamePreubetaomerin J
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SubmitterMetaboLights
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FormulaC22H14O9
Net Charge0
Average Mass422.345
Monoisotopic Mass422.06378
SMILESCC(=O)O[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1C4=O
InChIInChI=1S/C22H14O9/c1-8(23)27-14-7-11(25)9-3-2-4-12-16(9)21(14)29-13-6-5-10(24)15-17(13)22(30-12,31-21)20-19(28-20)18(15)26/h2-6,14,19-20,24H,7H2,1H3/t14-,19-,20-,21-,22+/m1/s1
InChIKeyCAPROFDKAFNFLG-DNZJRFRTSA-N
ChEBI Ontology
Outgoing Relation(s)
Preubetaomerin J (CHEBI:204412) is a tetralins (CHEBI:36786)
IUPAC Name 
[(1S,2R,4S,12S,13R)-7-hydroxy-5,15-dioxo-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-13-yl] acetate
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