ISISHOST03240423202D 1   1.00000     0.00000  7804

 32 36  0     0  0            999 V2000
    0.5448   -0.2069    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1828    0.2207    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2793    0.2103    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5379   -1.0483    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6966    0.4414    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9172   -0.1966    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1759    1.0655    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2862    1.0552    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0103   -0.2172    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1897   -1.4690    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2690   -1.4759    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4448    1.0828    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9241   -1.0448    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6483    0.2241    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9276    0.6517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5552    1.4828    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9103    1.4931    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0207    1.4724    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0035   -1.0621    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7483    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6483   -1.4655    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3828   -0.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6483    1.0724    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5621    2.3310    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7345   -1.4897    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3828   -1.0448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6448   -2.3138    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1172    0.2241    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1862   -0.6034    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2759   -0.6138    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5345   -1.8724    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.9276   -1.8655    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  1     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
  6 14  1  0     0  0
  6 15  1  1     0  0
  7 16  1  0     0  0
  7 17  1  0     0  0
  8 18  1  6     0  0
  9 19  1  0     0  0
  9 20  1  1     0  0
 13 21  1  0     0  0
 14 22  1  0     0  0
 14 23  1  1     0  0
 16 24  1  6     0  0
 19 25  2  0     0  0
 21 26  2  0     0  0
 21 27  1  0     0  0
 22 28  2  0     0  0
  7 12  1  1     0  0
  8 16  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 22 26  1  0     0  0
  2 29  1  6     0  0
  3 30  1  1     0  0
  4 31  1  1     0  0
 13 32  1  6     0  0
M  END
> <ID>
CHEBI:5372

> <NAME>
Glaucarubolone

> <STAR>
2

> <SYNONYM>
Glaucarubolone

> <FORMULA>
C20H26O8

> <MASS>
394.416

> <MONOISOTOPIC_MASS>
394.16277

> <CHARGE>
0

> <SMILES>
C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@H]14

> <INCHI>
InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1

> <INCHIKEY>
FJHVIRYYVWNHSM-FOSMHHDRSA-N

> <CAS_REGISTRY_NUMBER>
1990-01-8

> <KEGG_COMPOUND_ACCESSION>
C08764

> <KNAPSACK_ACCESSION>
C00003712

$$$$