Mrv2104 03222310192D          

 37 40  0  0  1  0            999 V2000
    3.7404    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -0.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9722    0.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    1.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2100    1.5784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6225    0.8639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2100    0.1493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6225    2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -3.4324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -3.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -4.1004    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
 18 34  1  0  0  0  0
 34 37  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002836

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1O)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/C22H22O14S/c1-8-2-3-9(4-11(8)23)13-7-12(24)16-14(34-13)5-10(6-15(16)36-37(30,31)32)33-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
SUDFOFYXQLISNO-WDXLFLMVSA-N

> <FORMULA>
C22H22O14S

> <MOLECULAR_WEIGHT>
542.46

> <EXACT_MASS>
542.073026562

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.00190867596498

> <JCHEM_AVERAGE_POLARIZABILITY>
50.37447699414137

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

> <JCHEM_LOGP>
-1.7546853329608136

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5057825744606297

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2836159569982737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778083614

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999998

> <JCHEM_REFRACTIVITY>
118.33459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$