Mrv2104 03222310142D          

 41 44  0  0  1  0            999 V2000
    3.7402    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.0372    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   -1.0622    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
    0.8972    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -2.2870    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
    4.4473    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.8696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9722    1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    2.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2098    2.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6223    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2098    0.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6223    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    1.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    3.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    2.7119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -3.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -3.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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 19  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
 18 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 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002834

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)38-40(29,30)31)13-7-11(23)16-14(36-13)5-10(6-15(16)39-41(32,33)34)35-22-19(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>
XJIZTNNXHZJXBF-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>
-2.999974787956459

> <JCHEM_AVERAGE_POLARIZABILITY>
55.445333714490474

> <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-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-4.305426383466011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.020488290828159

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6439251255311684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778083614

> <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-5-(sulfooxy)-2,3-dihydro-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$