Mrv2104 03222309522D          

 37 40  0  0  1  0            999 V2000
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    2.5107   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -2.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    2.8663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3242    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3902    2.8663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3903    2.0412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3242    1.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    4.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.9327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.3328    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
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 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
 14 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 23  1  0  0  0  0
 26 28  1  1  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 31  1  6  0  0  0
 24 29  1  1  0  0  0
 25 30  1  6  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 19 34  1  0  0  0  0
 34 37  2  0  0  0  0
 34 36  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002826

> <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(O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O14S/c1-8-2-3-9(4-13(8)34-22-19(27)17(25)18(26)20(35-22)21(28)29)14-7-12(24)16-11(23)5-10(6-15(16)33-14)36-37(30,31)32/h2-6,14,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t14?,17-,18-,19+,20-,22?/m1/s1

> <INCHI_KEY>
FDMZWCXXIROTMT-IDMAATAVSA-N

> <FORMULA>
C22H22O14S

> <MOLECULAR_WEIGHT>
542.46

> <EXACT_MASS>
542.073026562

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0564689034536583

> <JCHEM_AVERAGE_POLARIZABILITY>
50.075583639201945

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

> <JCHEM_LOGP>
-1.1771532519618522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2857014190650786

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4287073151220078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868268888532634

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999998

> <JCHEM_REFRACTIVITY>
118.33459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$