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CHEBI:201522 - Diacetylcercosporin

ChEBI IDCHEBI:201522
ChEBI NameDiacetylcercosporin
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SubmitterMetaboLights
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FormulaC33H30O12
Net Charge0
Average Mass618.591
Monoisotopic Mass618.17373
SMILESCOc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(CC(C)OC(C)=O)c(c(c1CC(C)OC(C)=O)c24)c65)OCO3
InChIInChI=1S/C33H30O12/c1-12(44-14(3)34)7-16-22-23-17(8-13(2)45-15(4)35)33(41-6)31(39)25-19(37)10-21-27(29(23)25)26-20(42-11-43-21)9-18(36)24(28(22)26)30(38)32(16)40-5/h9-10,12-13,38-39H,7-8,11H2,1-6H3
InChIKeyJQHGSMOYNPGRFL-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Diacetylcercosporin (CHEBI:201522) is a naphthalenone (CHEBI:25479)
IUPAC Name 
[(2S)-1-[21-[(2S)-2-acetyloxypropyl]-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl] acetate
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