Mrv2104 03172313382D          

 19 19  0  0  0  0            999 V2000
    0.6638   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -2.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.1359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.6889    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002799

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O8S/c1-17-8-3-2-6(7(11)5-10(12)13)4-9(8)18-19(14,15)16/h2-4,7,11H,5H2,1H3,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
VDXQMQIZRJDHRP-UHFFFAOYNA-N

> <FORMULA>
C10H12O8S

> <MOLECULAR_WEIGHT>
292.26

> <EXACT_MASS>
292.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998204100507277

> <JCHEM_AVERAGE_POLARIZABILITY>
25.777303102545936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.938975660081586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2544526233810545

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.201684015146794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.198616847288202

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
61.76400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$