Mrv2104 03222309512D          

 37 40  0  0  1  0            999 V2000
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    3.2252    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -2.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -2.9243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -3.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -3.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    3.3245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0386    3.7371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3241    3.3245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3240    2.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0386    2.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    3.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    2.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    1.2618    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
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 15 16  2  0  0  0  0
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  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
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 22 25  2  0  0  0  0
 14 19  1  0  0  0  0
 22 26  1  0  0  0  0
 21 23  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  1  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 27 35  1  6  0  0  0
 28 33  1  1  0  0  0
 29 34  1  6  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002825

> <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(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O14S/c1-8-2-3-9(4-12(8)34-22-19(27)17(25)18(26)20(35-22)21(28)29)13-7-11(24)16-14(33-13)5-10(23)6-15(16)36-37(30,31)32/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22?/m1/s1

> <INCHI_KEY>
AKBUUCKCYQCEFS-JBWIZFFSSA-N

> <FORMULA>
C22H22O14S

> <MOLECULAR_WEIGHT>
542.46

> <EXACT_MASS>
542.073026562

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.280001153288145

> <JCHEM_AVERAGE_POLARIZABILITY>
49.89518462339599

> <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-{5-[7-hydroxy-4-oxo-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylphenoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.826237942938895

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2856738220659056

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.426746334071128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868268888532634

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
118.33459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$