Catechin 3-O-glucose
  Mrv2104 06072104202D          

 32 35  0  0  0  0            999 V2000
    1.2503   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000267

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2

> <INCHI_KEY>
YOVYWMDLYSJYPO-UHFFFAOYNA-N

> <FORMULA>
C21H24O11

> <MOLECULAR_WEIGHT>
452.412

> <EXACT_MASS>
452.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013826331833260428

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74657466855645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.02427136966666618

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62205665364308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00365037222607

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083556126551

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
106.41300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$