Mrv2104 03222310562D          

 36 38  0  0  0  0            999 V2000
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    0.3572    1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -2.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -2.9504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4925   -2.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2376   -1.5527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4306   -1.3811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716    0.2397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    0.2397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5007   -0.5852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -2.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -4.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -3.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8226    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 14 20  1  0  0  0  0
 23 25  1  1  0  0  0
 16 26  1  1  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
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 25 36  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  2  0  0  0  0
 17 32  1  6  0  0  0
 18 31  1  1  0  0  0
 19 30  1  6  0  0  0
 20 29  1  6  0  0  0
 21 28  1  1  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002843

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2=CC=C(CC(O)=O)C=C2OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H24O16/c21-8(22)4-5-1-2-6(33-19-13(27)9(23)11(25)15(35-19)17(29)30)7(3-5)34-20-14(28)10(24)12(26)16(36-20)18(31)32/h1-3,9-16,19-20,23-28H,4H2,(H,21,22)(H,29,30)(H,31,32)/t9-,10+,11-,12+,13+,14-,15-,16+,19?,20?/s2

> <INCHI_KEY>
AUSAFWQSNFMWMP-GCEXUTRLNA-N

> <FORMULA>
C20H24O16

> <MOLECULAR_WEIGHT>
520.396

> <EXACT_MASS>
520.106434693

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.999650691928858

> <JCHEM_AVERAGE_POLARIZABILITY>
45.97998323226318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-(2-{[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-(carboxymethyl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.891723648666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1341952541312605

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.626452094010471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699693897

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
105.35099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-(2-{[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-(carboxymethyl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$