32 35  0  0  1  0  0  0  0  0999 V2000
   27.6749  -25.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6691  -27.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4633  -25.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8924  -25.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8807  -27.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4633  -27.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4633  -23.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2457  -25.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1042  -25.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8983  -23.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0866  -27.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8750  -29.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2457  -27.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2457  -23.0763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.3215  -25.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2925  -28.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2398  -21.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0340  -23.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.5157  -25.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3332  -23.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5041  -27.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0225  -20.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8166  -23.0880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0458  -25.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7100  -28.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8107  -21.6898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0166  -19.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6165  -23.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5991  -20.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8066  -18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9634  -27.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0462  -27.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  1  0     0  0
  4 10  2  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  2  0     0  0
 14  7  1  1     0  0
  9 15  1  0     0  0
 11 16  1  0     0  0
 14 17  1  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 15 20  1  0     0  0
 16 21  2  0     0  0
 17 22  1  0     0  0
 18 23  1  0     0  0
 18 24  1  6     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 22 27  1  1     0  0
 23 28  1  1     0  0
 26 29  1  6     0  0
  8 13  1  0     0  0
  9 11  2  0     0  0
 19 21  1  0     0  0
 23 26  1  0     0  0
 27 30  1  0     0  0
 25 31  1  0     0  0
 13 32  1  0     0  0
M  END
> <ID>
CHEBI:8185

> <NAME>
Physcion 8-glucoside

> <STAR>
2

> <SYNONYM>
Physcion 8-O-beta-D-monoglucoside; Physcion 8-glucoside

> <FORMULA>
C22H22O10

> <MASS>
446.405

> <MONOISOTOPIC_MASS>
446.12130

> <CHARGE>
0

> <SMILES>
COc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(C)cc3C(=O)c2c1

> <INCHI>
InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1

> <INCHIKEY>
WLXGUTUUWXVZNM-DQMLXFRHSA-N

> <CAS_REGISTRY_NUMBER>
26296-54-8

> <KEGG_COMPOUND_ACCESSION>
C10384

> <KNAPSACK_ACCESSION>
C00002850

$$$$