Mrv1652304062013132D          

 20 21  0  0  0  0            999 V2000
    0.5304   -3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -2.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9593   -0.5303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448   -0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -2.1803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6738   -1.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6738   -0.9428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9593    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.0054    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096195

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=CC=CC=C2O)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1

> <INCHI_KEY>
ICPYZFZFSLTYID-GPTQDWHKSA-N

> <FORMULA>
C12H14O8

> <MOLECULAR_WEIGHT>
286.2348

> <EXACT_MASS>
286.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92860233515144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5816783826666665

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819486048684992

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1547302284280687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975269206

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
62.0316

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096195

> <GENERIC_NAME>
Diphenol glucuronide

$$$$