Mrv0541 05061310562D          

 45 50  0  0  0  0            999 V2000
    2.8572    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    4.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4668    3.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3272    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    3.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
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 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018738

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2

> <INCHI_KEY>
DKFWYWRZDCPNOB-UHFFFAOYSA-N

> <FORMULA>
C28H24O17

> <MOLECULAR_WEIGHT>
632.48

> <EXACT_MASS>
632.101349342

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49036966666046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6328447069999996

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65485522892347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9763700054264

> <JCHEM_PKA_STRONGEST_BASIC>
-5.25580499645056

> <JCHEM_POLAR_SURFACE_AREA>
293.59000000000003

> <JCHEM_REFRACTIVITY>
142.73170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018738

> <GENERIC_NAME>
8-C-Ascorbylepigallocatechin 3-gallate

$$$$