Mrv1652309171723422D          

 34 37  0  0  0  0            999 V2000
    6.3685   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20 16  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 32  3  1  0  0  0  0
 32 18  1  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 34 17  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021699

> <DATABASE_NAME>
foodb

> <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC(C1O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O14/c21-6-1-4-9(14(26)11(6)23)10-5(2-7(22)12(24)15(10)27)19(30)34-17-13(25)8(3-32-18(4)29)33-20(31)16(17)28/h1-2,8,13,16-17,20-28,31H,3H2

> <INCHI_KEY>
ZPGCONCPIPNNOE-UHFFFAOYSA-N

> <FORMULA>
C20H18O14

> <MOLECULAR_WEIGHT>
482.3485

> <EXACT_MASS>
482.069655284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30262784409922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaene-3,16-dione

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.48935190466666656

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.148099263193478

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5050381522435865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.959277382658134

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
106.53099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaene-3,16-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021699

> <GENERIC_NAME>
3,6-Hexahydroxydiphenoylglucose

$$$$