Epigallocatechin
  Mrv2104 03222420592D          

 22 24  0  0  1  0            999 V2000
    1.7537   -2.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -2.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3248   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -3.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000264

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15?/m1/s1

> <INCHI_KEY>
XMOCLSLCDHWDHP-KEKZHRQWSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.27

> <EXACT_MASS>
306.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022327043431457937

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74314582504151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_LOGP>
1.4915416936666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513028720443094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728532640650023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294998430960741

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.98060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$