Mrv0541 02271201302D          

 33 36  0  0  0  0            999 V2000
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   -1.7859   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5000    2.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2145    2.8972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9290    2.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9290    1.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2145    1.2472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6435    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    2.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    3.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7856    3.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.4847    0.0000 O   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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 27  5  1  1  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041599

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15+,16+,17-,18-,19+,21-/m1/s1

> <INCHI_KEY>
FDWDKTKDGDLDTP-BBGDWMAASA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.3922

> <EXACT_MASS>
466.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94456515637078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.15268653999999993

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.041134110722899

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8439218919579714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780566226

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.01149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epicatechin 7-glucuronide

$$$$