Epicatechin 3'-O-glucuronide
  Mrv2104 06072104282D          

 33 36  0  0  0  0            999 V2000
    5.4353   -1.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -0.6854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2931   -1.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.1394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2931    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    1.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    2.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    3.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272    3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0384    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819    3.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3619    3.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    3.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112    4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7921    3.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4238    2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938    3.1979    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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001029

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15?,16?,17?,18-,19?,21?/s2

> <INCHI_KEY>
BUONZQIZWIITTB-MIVHCMBANA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007667071680183

> <JCHEM_AVERAGE_POLARIZABILITY>
43.65327109105406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.15268653999999993

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26241340913678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0064421603129543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761800333

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$