Viniferin 3',5'-diglucoside
  Mrv1572001071617332D          

 56 62  0  0  0  0            999 V2000
   -2.3701   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    2.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    0.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -1.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -4.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -3.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  1  0  0  0  0
  2  1  2  0  0  0  0
 28  2  1  0  0  0  0
  8  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 23  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 22 15  1  0  0  0  0
 25 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 24 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 35 34  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 47 46  1  0  0  0  0
 46 48  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030056

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=CC(O)=CC(\C=C\C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+

> <INCHI_KEY>
RPVPDEHWWUFGBW-DAFODLJHSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.92677556905744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4243582833333337

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.12476868805039

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607504231656836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345701192

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
194.32830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside

$$$$