Mrv0541 02241221332D          
 
 23 24  0  0  1  0            999 V2000
   12.2930   -9.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5784   -8.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930  -10.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0114   -8.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -9.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5784  -10.5685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0076  -10.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7223   -8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638  -10.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1605   -8.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784  -11.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4331   -8.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260   -7.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605  -10.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290   -9.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4331   -9.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1554   -8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1554  -10.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8662   -8.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8851   -9.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1554  -10.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -8.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
  6  9  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000233

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1

> <INCHI_KEY>
GDVRUDXLQBVIKP-HQHREHCSSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82680630226126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.3479353343333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.239000622653721

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08270189454248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938238798306

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.68810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-glucogallin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000233

> <GENERIC_NAME>
Galloyl glucose

$$$$