ISISHOST03240423202D 1   1.00000     0.00000  7798

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    0.6586   -0.1586    0.0000 C   0  0  2  0  0  0           0  0  0
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    1.3793    0.2448    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6552   -0.9862    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6517    0.6724    0.0000 C   0  0  0  0  0  0           0  0  0
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  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  2  7  1  1     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  3 10  1  1     0  0
  4 11  1  0     0  0
  4 12  2  0     0  0
  5 13  1  0     0  0
  5 14  1  0     0  0
  6 15  1  0     0  0
  6 16  1  0     0  0
  8 17  1  0     0  0
  9 18  1  0     0  0
  9 19  1  1     0  0
 11 20  1  1     0  0
 13 21  1  6     0  0
 14 22  1  0     0  0
 17 23  1  0     0  0
 17 24  1  6     0  0
 18 25  1  6     0  0
 22 26  2  0     0  0
  8 15  1  0     0  0
 11 13  1  0     0  0
 16 22  1  0     0  0
 18 23  1  0     0  0
  1 27  1  6     0  0
  5 28  1  1     0  0
  6 29  1  1     0  0
  8 30  1  6     0  0
M  END
> <ID>
CHEBI:3579

> <NAME>
Chaparrolide

> <STAR>
2

> <SYNONYM>
Chaparrolide

> <FORMULA>
C20H30O6

> <MASS>
366.449

> <MONOISOTOPIC_MASS>
366.20424

> <CHARGE>
0

> <SMILES>
C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@H](O)C(=O)[C@H]2[C@@]13C

> <INCHI>
InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1

> <INCHIKEY>
KBORUIMKALHADL-DXKQOFSOSA-N

> <CAS_REGISTRY_NUMBER>
33512-38-8

> <KEGG_COMPOUND_ACCESSION>
C08758

> <KNAPSACK_ACCESSION>
C00003708

$$$$