3-(1-carboxy-4-hydroxyphenyl) beta-D-glucuronic acid
  Mrv2104 06072104292D          

 23 24  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    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
    0.8102    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    0.9036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6697    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0986    0.9035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3841    1.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3842   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    1.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.5714    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 17 22  1  6  0  0  0
 15 20  1  6  0  0  0
 16 21  1  1  0  0  0
 12 11  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001254

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10?,13-/s2

> <INCHI_KEY>
CXNFDJSOAJNKSU-FVJWNQFINA-N

> <FORMULA>
C13H14O10

> <MOLECULAR_WEIGHT>
330.245

> <EXACT_MASS>
330.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996007815320396

> <JCHEM_AVERAGE_POLARIZABILITY>
28.921805799208673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.9240954746666665

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.164266526929661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.749706024743302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279772037007

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
69.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$