Mrv2104 09152311332D          

 28 30  0  0  0  0            999 V2000
    1.7025    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    2.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -0.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -2.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    0.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8  7  1  0  0  0  0
  6 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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  2  0  0  0  0
  1 16  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 19  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001506

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/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+

> <INCHI_KEY>
RUOKEYJFAJITAG-OWOJBTEDNA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014805599519204745

> <JCHEM_AVERAGE_POLARIZABILITY>
40.153831936725894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.134322793

> <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>
99.59989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$