ISISHOST03240423192D 1   1.00000     0.00000  7374

 21 22  0     0  0            999 V2000
    1.0379    0.4586    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3138    0.8724    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7138   -0.0379    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2966    1.2552    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0310   -0.3793    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4069    0.4483    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3966    0.4586    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7069   -0.8759    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1345    1.2552    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0276   -1.2172    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1241    0.8414    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3966   -0.3724    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1207    0.0379    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8310    0.4207    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0931   -0.7931    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3138   -0.7759    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8103   -0.3931    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5552    0.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0931   -1.6103    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5241   -0.8138    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2552    0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  6     0  0
  6  2  1  1     0  0
  3  7  1  0     0  0
  3  8  1  1     0  0
  4  9  2  0     0  0
  5 10  3  0     0  0
  6 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  6     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 12 16  1  6     0  0
 14 17  1  0     0  0
 14 18  1  1     0  0
 15 19  1  1     0  0
 17 20  1  6     0  0
 18 21  1  0     0  0
  7  9  1  0     0  0
 15 17  1  0     0  0
M  END
> <ID>
CHEBI:5578

> <NAME>
Gynocardin

> <STAR>
2

> <SYNONYM>
Gynocardin; 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-

> <FORMULA>
C12H17NO8

> <MASS>
303.266

> <MONOISOTOPIC_MASS>
303.09542

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](O[C@]2(C=C[C@H](O)[C@H]2O)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1

> <INCHIKEY>
HASDUOHKNMHNJA-GDLVSTOPSA-N

> <CAS_REGISTRY_NUMBER>
14332-17-3

> <KEGG_COMPOUND_ACCESSION>
C08331

> <KNAPSACK_ACCESSION>
C00001444

$$$$