4-(1-carboxyphenyl) beta-D-glucuronic acid
  Mrv2104 06072104292D          

 22 23  0  0  0  0            999 V2000
   -0.6187    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3332   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0957   -1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0957   -0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6187    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 16  1  0  0  0  0
  7 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 12 21  1  6  0  0  0
 10 19  1  6  0  0  0
 11 20  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001256

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10?,13-/s2

> <INCHI_KEY>
DKNOHNCMCYDVLT-FVJWNQFINA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.246

> <EXACT_MASS>
314.063782031

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9978201721147097

> <JCHEM_AVERAGE_POLARIZABILITY>
28.35928575966137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,6R)-6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.6205301529999996

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3417694542782685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0259087917497633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383488

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
67.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6R)-6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$