Mrv1652307201900052D          

 21 23  0  0  0  0            999 V2000
   -2.8635   -0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0053   -0.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7250    0.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 20  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 16 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017126

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1

> <INCHI_KEY>
PFTAWBLQPZVEMU-ZFWWWQNUSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38679947484899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.9997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
l-epicatechin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017126

> <GENERIC_NAME>
ent-Epicatechin

$$$$