Mrv2104 03162309262D          

 21 21  0  0  1  0            999 V2000
    2.5010   -1.7052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1  2  1  0  0  0  0
  9 18  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 19  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002775

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(CC(O)CCC(O)=O)C=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O8S/c1-19-10-4-2-8(6-9(13)3-5-12(14)15)7-11(10)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18)

> <INCHI_KEY>
MFHSGCMDDUKYSZ-UHFFFAOYSA-N

> <FORMULA>
C12H16O8S

> <MOLECULAR_WEIGHT>
320.31

> <EXACT_MASS>
320.056588649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996913957479687

> <JCHEM_AVERAGE_POLARIZABILITY>
30.08417024026065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.170887412732642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4895457767817764

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9154022281492382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7443282013251

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
71.27399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$