Mrv2104 02162409512D          

 19 19  0  0  0  0            999 V2000
    1.4584    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.9906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    2.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    3.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001750

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)

> <INCHI_KEY>
DMBFBGLRQKIWGT-UHFFFAOYNA-N

> <FORMULA>
C11H14O7S

> <MOLECULAR_WEIGHT>
290.29

> <EXACT_MASS>
290.046023965

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9993733084170469

> <JCHEM_AVERAGE_POLARIZABILITY>
26.962526887221216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.9460835703862431

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.797331247952329

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.826559620626747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7537311905121236

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
64.8108

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$