Mrv2104 03222310032D          

 41 44  0  0  1  0            999 V2000
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    3.7547    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -2.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9097   -2.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6242   -3.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9098   -3.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1952   -3.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3387   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -4.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -2.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.2624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    2.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -0.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21  6  1  0  0  0  0
 22 18  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 31  1  1  0  0  0
 25 28  1  6  0  0  0
 26 29  1  1  0  0  0
 27 30  1  6  0  0  0
 31 33  2  0  0  0  0
 31 32  1  0  0  0  0
 21 35  1  0  0  0  0
 19 34  1  0  0  0  0
 35 41  2  0  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 34 38  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002830

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)39-41(32,33)34)13-7-11(23)16-14(35-13)5-10(38-40(29,30)31)6-15(16)36-22-19(26)17(24)18(25)20(37-22)21(27)28/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
NDLJAQVZPYXIJQ-WDXLFLMVSA-N

> <FORMULA>
C22H22O17S2

> <MOLECULAR_WEIGHT>
622.52

> <EXACT_MASS>
622.029841596

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9999707298541103

> <JCHEM_AVERAGE_POLARIZABILITY>
55.576207247410174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-methyl-3-(sulfooxy)phenyl]-4-oxo-7-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-4.3068951026725015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.022034193532155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.645515454330896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270605971163

> <JCHEM_POLAR_SURFACE_AREA>
269.95

> <JCHEM_REFRACTIVITY>
128.32639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-methyl-3-(sulfooxy)phenyl]-4-oxo-7-(sulfooxy)-2,3-dihydro-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$