Mrv2104 03142314262D          

 40 42  0  0  1  0            999 V2000
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    2.6974    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4120   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3035   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8746   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -2.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3766   -3.7433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6623   -4.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9478   -3.7433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9477   -2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2333   -4.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2698   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  9 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002449

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-36-16-10-13(3-6-14(16)27)11-18(24(32)33)38-19(28)8-5-12-4-7-15(17(9-12)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1

> <INCHI_KEY>
MVKONXXEUMPSKW-WFTSJXPJSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0009259592335966

> <JCHEM_AVERAGE_POLARIZABILITY>
54.22126980571111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3481208376666673

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4623904147508604

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8597680256817437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760638365

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
131.92649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$