Mrv2104 03222309182D          

 27 28  0  0  0  0            999 V2000
    3.1027   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -2.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1840   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -4.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4694   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2449   -4.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2449   -3.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8984   -4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -0.8762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -4.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -5.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -4.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 11  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  6  0  0  0
 17 20  1  6  0  0  0
 10 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 14 18  1  1  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 16 27  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002819

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(OS(O)(=O)=O)C=C(C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H14O13S/c14-7-8(15)10(12(19)20)25-13(9(7)16)24-5-2-1-4(11(17)18)3-6(5)26-27(21,22)23/h1-3,7-10,13-16H,(H,17,18)(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/s2

> <INCHI_KEY>
DUJHPYSDVQIAJS-IUAKQBCBNA-N

> <FORMULA>
C13H14O13S

> <MOLECULAR_WEIGHT>
410.3

> <EXACT_MASS>
410.015511685

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.998801111146332

> <JCHEM_AVERAGE_POLARIZABILITY>
34.2166627847993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-carboxy-2-(sulfooxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-3.500267605675109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5812035051088484

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4187526113809326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827981637062

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
79.27959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-carboxy-2-(sulfooxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$