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CHEBI:226110 - Dipleosporalone B

Default Structure
ChEBI IDCHEBI:226110
ChEBI NameDipleosporalone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H44O16
Net Charge0
Average Mass804.798
Monoisotopic Mass804.26294
SMILESCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC([C@H]3[C@H](CO)[C@@H](CO)[C@@H]3C3=CC4=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]4CO3)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C42H44O16/c1-17-5-21(45)11-27(47)33(17)39(51)57-37-25-15-55-29(7-19(25)9-31(49)41(37,3)53)35-23(13-43)24(14-44)36(35)30-8-20-10-32(50)42(4,54)38(26(20)16-56-30)58-40(52)34-18(2)6-22(46)12-28(34)48/h5-12,23-26,35-38,43-48,53-54H,13-16H2,1-4H3/t23-,24-,25-,26-,35-,36-,37+,38+,41-,42-/m1/s1
InChIKeyDXUUMEUJNOATKY-BGWLEFNISA-N
ChEBI Ontology
Outgoing Relation(s)
Dipleosporalone B (CHEBI:226110) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(7S,8S,8aS)-3-[(1S,2S,3R,4R)-2-[(7S,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]-3,4-bis(hydroxymethyl)cyclobutyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
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