(-)-Epicatechin 7-glucuronide
  Mrv2104 06072104282D          

 33 36  0  0  0  0            999 V2000
    5.4349   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782   -0.6855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2931   -1.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    0.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2931    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    2.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    2.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -0.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    3.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.9537    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 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 30 31  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 21  1  0  0  0  0
 30 32  2  0  0  0  0
 26  5  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001034

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(OC1C(O)OC(C(O)C1O)C(O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O12/c22-10-2-1-7(3-12(10)24)17-13(25)6-9-11(23)4-8(5-14(9)32-17)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,13,15-19,21-27,30H,6H2,(H,28,29)/t13-,15?,16?,17-,18?,19?,21?/s2

> <INCHI_KEY>
SOORKLKDTNCAQH-ZMMYXKIBNA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0115699043574322

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13207362814638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.15268653999999993

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.049183154009636

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8059737457616145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6987498697875503

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.01149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$