Mrv2104 06072104282D          

 28 30  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
 13  7  1  0  0  0  0
 16  8  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  1  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  1  0  0  0
 16 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 26  2  0  0  0  0
 22 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001055

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1

> <INCHI_KEY>
NCEYJABYRYYGNC-CZUORRHYSA-N

> <FORMULA>
C16H16O9S

> <MOLECULAR_WEIGHT>
384.36

> <EXACT_MASS>
384.051503269

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0107882025035795

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22652270608919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.5744568264190506

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.034278292521856

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3011641631974435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3043203928056752

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
88.4738

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-methylepicatechin-7-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$