Resveratrol 4'-glucoside
  Mrv2104 06072104212D          

 28 30  0  0  1  0            999 V2000
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   -9.8011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4568  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402  -11.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869   -9.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974   -8.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109   -7.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808   -8.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4777   -8.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4673   -9.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506  -10.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -8.4209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  7 17  2  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  1  0  0  0
 22 23  1  0  0  0  0
 18 19  1  1  0  0  0
 28 14  1  1  0  0  0
 21 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000339

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)[C@@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17?,18+,19?,20-/m1/s1

> <INCHI_KEY>
RUOKEYJFAJITAG-QBPIKYQOSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02311389056967585

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9810396072634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,6R)-2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.104646450093464

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.657231291203523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6R)-2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$