Mrv2104 12212309392D          

 19 19  0  0  1  0            999 V2000
   15.4893  -12.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -13.0274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9412  -12.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5538  -13.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9828  -13.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9828  -14.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683  -12.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683  -14.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5538  -14.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7354  -12.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0684  -12.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144  -12.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554  -11.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6973  -14.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6972  -15.3882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5222  -15.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8722  -15.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6972  -16.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0266  -13.8422    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  6 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 14 15  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002221

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)/t9-/m1/s1

> <INCHI_KEY>
GIYMZAJHBZLOGR-SECBINFHSA-N

> <FORMULA>
C11H14O7S

> <MOLECULAR_WEIGHT>
290.29

> <EXACT_MASS>
290.046023965

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9987152044756291

> <JCHEM_AVERAGE_POLARIZABILITY>
27.27640895353376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.0464730342673578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.109394701141679

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9624456375449064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7476334801376208

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
64.81080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$