Mrv2104 03162309052D          

 27 29  0  0  1  0            999 V2000
    1.0716    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.0552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 22  1  1  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  1  0  0  0
 15 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001030

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1

> <INCHI_KEY>
VBSMBNMUYITMLB-IUODEOHRSA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9948857126133946

> <JCHEM_AVERAGE_POLARIZABILITY>
33.854286515014664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
-0.08536029932461343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.352866715133281

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3311274086873977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2940776371723

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
epicatechin-3'-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$