ISISHOST03240423222D 1   1.00000     0.00000  8212

 33 38  0     1  0            999 V2000
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    5.8167  -12.8365    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1117  -11.6068    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6992  -11.6068    0.0000 C   0  0  2  0  0  0           0  0  0
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  6 10  1  0     0  0
  7 11  1  0     0  0
  7 12  1  1     0  0
  8 13  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
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 13 17  2  0     0  0
 14 18  1  0     0  0
 14 19  1  6     0  0
 18 20  1  1     0  0
  2  4  1  6     0  0
  7 10  1  0     0  0
  9 13  1  0     0  0
 15 16  1  0     0  0
 15 18  1  0     0  0
  6 21  1  6     0  0
 10 22  1  6     0  0
 11 23  1  1     0  0
 15 24  1  1     0  0
  6 25  1  0     0  0
  1  2  1  0     0  0
 14 26  1  0     0  0
 26 25  1  0     0  0
  1  3  1  0     0  0
 26 27  2  0     0  0
  1  4  1  6     0  0
  5 28  1  1     0  0
  1  5  1  0     0  0
  5 29  1  0     0  0
  2  6  1  0     0  0
 29 30  1  0     0  0
  3  7  1  0     0  0
 30 31  1  0     0  0
  3  8  2  0     0  0
 29 32  1  1     0  0
  5  9  1  0     0  0
 29 33  1  6     0  0
M  END
> <ID>
CHEBI:8278

> <NAME>
Podolactone B

> <STAR>
2

> <SYNONYM>
Podolactone B

> <FORMULA>
C19H22O9

> <MASS>
394.373

> <MONOISOTOPIC_MASS>
394.12638

> <CHARGE>
0

> <SMILES>
C[C@@](O)(CO)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O

> <INCHI>
InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1

> <INCHIKEY>
LCHSSOYHOCFOEO-AXEBLSJMSA-N

> <CAS_REGISTRY_NUMBER>
26804-82-0

> <KEGG_COMPOUND_ACCESSION>
C09172

> <KNAPSACK_ACCESSION>
C00000264

$$$$