Mrv0541 02271201322D          

 35 38  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 18  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 31 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029827

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1

> <INCHI_KEY>
HFWSXNDMKGHKRD-NHCUHLMSSA-N

> <FORMULA>
C24H22O11

> <MOLECULAR_WEIGHT>
486.4249

> <EXACT_MASS>
486.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37312826345926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.367933689333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.345266615879384

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83616440668239

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3575146761535235

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
120.70989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029827

> <GENERIC_NAME>
4',4''-Dimethylepigallocatechin 3-gallate

$$$$