Mrv2104 03162315592D          

 24 24  0  0  1  0            999 V2000
    0.6600   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.8233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -2.4730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2955    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
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002784

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O11S2/c12-8(2-4-11(13)14)5-7-1-3-9(21-23(15,16)17)10(6-7)22-24(18,19)20/h1,3,6,8,12H,2,4-5H2,(H,13,14)(H,15,16,17)(H,18,19,20)

> <INCHI_KEY>
IFTXMNJBZWBSSL-UHFFFAOYSA-N

> <FORMULA>
C11H14O11S2

> <MOLECULAR_WEIGHT>
386.34

> <EXACT_MASS>
385.997753619

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9997328878236362

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20554282472003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3,4-bis(sulfooxy)phenyl]-4-hydroxypentanoic acid

> <JCHEM_LOGP>
-4.1137654587857435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.012321053337899

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.70514815208342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.757772644799676

> <JCHEM_POLAR_SURFACE_AREA>
184.72999999999996

> <JCHEM_REFRACTIVITY>
76.78349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[3,4-bis(sulfooxy)phenyl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$