Mrv2104 10032210122D          

 33 36  0  0  0  0            999 V2000
   -3.9295   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 20  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002491

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15?,17-,19-,20+,21-,22-/s2

> <INCHI_KEY>
ADSYMQORONDIDD-QLFBFSLKNA-N

> <FORMULA>
C22H24O11

> <MOLECULAR_WEIGHT>
464.423

> <EXACT_MASS>
464.131861593

> <ALOGPS_LOGP>
0.14

> <ALOGPS_LOGS>
-2.54

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

$$$$