Mrv0541 05061310592D          

 23 24  0  0  0  0            999 V2000
    1.6308   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    3.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    0.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018831

> <DATABASE_NAME>
foodb

> <SMILES>
OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-6-1-5(2-7(15)9(6)17)12(20)22-4-13(21)11(19)10(18)8(16)3-23-13/h1-2,8,10-11,14-19,21H,3-4H2

> <INCHI_KEY>
WMYZHISPRKXOOF-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22404862826164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.1733954343333335

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.220582586995643

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102798763722493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5271754059746163

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
72.1255

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018831

> <GENERIC_NAME>
1-O-Galloylfructose

$$$$