Mrv1652310081917442D          

 30 31  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 11 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
  7 16  1  6  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  6  1  0  0  0  0
 14 24  1  6  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
  7 26  1  1  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 11 29  1  1  0  0  0
 14 30  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093642

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O11/c1-23-10-5(15)2-4(12(19)20)3-6(10)24-14-9(18)7(16)8(17)11(25-14)13(21)22/h2-3,7-9,11,14-18H,1H3,(H,19,20)(H,21,22)/t7-,8?,9?,11-,14+/m0/s1

> <INCHI_KEY>
OEYVJQPXEVSKDH-NJNVDNPHSA-N

> <FORMULA>
C14H16O11

> <MOLECULAR_WEIGHT>
360.271

> <EXACT_MASS>
360.069261335

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.983690039965772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.0817667403333329

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.941741104618141

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.697549765643319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827986809102

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
75.751

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093642

> <GENERIC_NAME>
4-Methylgallic acid 3-glucuronide

$$$$