Mrv1652301212022243D          

 33 36  0  0  0  0            999 V2000
   -1.7792   -1.7949    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -1.9440    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.2853   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.3221   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    3.2243   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    1.6418    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.2990    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.2474    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.0871   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    2.4417    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    2.4320    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.2242   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -3.0313    2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -3.2167    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.4181   -2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726    0.1995   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    1.6247    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    0.7751    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3406   -3.7558    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.1731   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.1068    1.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7659    0.2428   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    2.4965    0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    4.0034   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -3.5352    3.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.9530   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289   -0.7931   -4.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    0.4513    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -5.0154    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -0.3023   -1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    0.0209   -2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.8575    2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.6052   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  1  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  2  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000095

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1

> <INCHI_KEY>
WMBWREPUVVBILR-NQIIRXRSSA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.3717

> <EXACT_MASS>
458.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.813017236598526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.0761455773333326

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.719241714639649

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286567

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallocatechin gallate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000095

> <GENERIC_NAME>
ent-Gallocatechin 3-gallate

$$$$