Mrv2104 03172308292D          

 20 20  0  0  0  0            999 V2000
    0.4910    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.5162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -1.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.5464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3668    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  6  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002782

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H](CCC(O)=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-10(9(13)6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/s2

> <INCHI_KEY>
GSTPJGFSDIEVSY-SVGMAFHSNA-N

> <FORMULA>
C11H14O8S

> <MOLECULAR_WEIGHT>
306.29

> <EXACT_MASS>
306.040938585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999400647559664

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19070018849112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_LOGP>
-0.8117229263250724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8246706394247476

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.128516654014881

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7535900520552916

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
66.7917

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$