Mrv2104 03222309482D          

 41 44  0  0  1  0            999 V2000
    3.2110    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -3.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -0.2621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0386    3.9498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3241    3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3240    2.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0387    2.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    3.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    4.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    3.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    1.4744    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
  1 20  1  0  0  0  0
 21  6  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 14 19  1  0  0  0  0
 19 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 21 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 31 39  1  6  0  0  0
 32 38  1  1  0  0  0
 33 37  1  6  0  0  0
 36 41  2  0  0  0  0
 36 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002824

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)36-22-19(26)17(24)18(25)20(37-22)21(27)28)13-7-11(23)16-14(35-13)5-10(38-40(29,30)31)6-15(16)39-41(32,33)34/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?/m1/s1

> <INCHI_KEY>
SUZCOIYEOIZTKW-JBWIZFFSSA-N

> <FORMULA>
C22H22O17S2

> <MOLECULAR_WEIGHT>
622.52

> <EXACT_MASS>
622.029841596

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9998138070118867

> <JCHEM_AVERAGE_POLARIZABILITY>
55.42657335568979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.534542210117861

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.2684592066206686

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9372982277458988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868268888532634

> <JCHEM_POLAR_SURFACE_AREA>
269.94999999999993

> <JCHEM_REFRACTIVITY>
128.32639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$