29 33  0  0  1  0  0  0  0  0999 V2000
   26.7885  -19.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885  -21.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0011  -21.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2065  -21.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2065  -19.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0011  -19.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6120  -21.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4789  -21.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3459  -21.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1772  -23.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7851  -23.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3484  -24.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4711  -25.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6013  -24.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5738  -23.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3883  -23.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -24.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9969  -25.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7914  -27.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9969  -26.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7914  -24.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789  -26.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5855  -25.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2634  -24.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399  -25.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2529  -27.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4165  -21.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4165  -19.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6257  -21.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  1     0  0
  2  3  1  0     0  0
 11 16  1  1     0  0
 10  7  1  0     0  0
 14 17  2  0     0  0
  7  8  1  0     0  0
 12 18  1  1     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
  3  4  2  0     0  0
 22 19  2  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 18 21  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 11 12  1  0     0  0
  7  2  1  1     0  0
 12 13  1  0     0  0
  4 27  1  0     0  0
 13 14  1  0     0  0
  5 28  1  0     0  0
 14 10  1  0     0  0
 27 29  1  0     0  0
  1  2  2  0     0  0
M  END
> <ID>
CHEBI:9295

> <NAME>
styraxin

> <STAR>
2

> <SYNONYM>
Styraxin

> <FORMULA>
C20H18O7

> <MASS>
370.353

> <MONOISOTOPIC_MASS>
370.10525

> <CHARGE>
0

> <SMILES>
COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H](OC(=O)[C@@H]12)c1ccc2OCOc2c1

> <INCHI>
InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1

> <INCHIKEY>
ADTULSGZUFJGNI-WSFKTYETSA-N

> <CAS_REGISTRY_NUMBER>
69742-32-1

> <KEGG_COMPOUND_ACCESSION>
C10887

> <KNAPSACK_ACCESSION>
C00002629

$$$$