Mrv0541 02271201272D          

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   -0.7145    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0014    2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    4.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2869    4.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2869    3.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041505

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1

> <INCHI_KEY>
CQDATFYRGVZXLF-ZVHNUXTDSA-N

> <FORMULA>
C21H22O13

> <MOLECULAR_WEIGHT>
482.3916

> <EXACT_MASS>
482.10604079

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8501774151722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.4562518616666663

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.073934295596056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8591511166398678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73199867003233

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
107.99239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epigallocatechin 3'-glucuronide

$$$$