Mrv2104 03162314242D          

 24 25  0  0  0  0            999 V2000
   -0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4290   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
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  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002777

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+

> <INCHI_KEY>
KPYQJVYNSWDFQU-QPJJXVBHNA-N

> <FORMULA>
C16H20O8

> <MOLECULAR_WEIGHT>
340.328

> <EXACT_MASS>
340.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.238615758238555e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9550638450073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.05631976566666637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091452687787

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014177203259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
81.95430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$