Mrv2104 03152309042D          

 31 32  0  0  1  0            999 V2000
    0.9946    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.2556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -0.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    1.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -1.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -0.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -1.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675   -1.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -1.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  7 22  1  0  0  0  0
 22  8  2  0  0  0  0
 18 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 21  8  1  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002759

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11S/c1-28-15-8-11(2-5-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-14(21)16(9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1

> <INCHI_KEY>
BICNRQJTGHJHBE-PFWMLDTASA-N

> <FORMULA>
C19H18O11S

> <MOLECULAR_WEIGHT>
454.4

> <EXACT_MASS>
454.056982574

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.00266184830029

> <JCHEM_AVERAGE_POLARIZABILITY>
41.222006815170936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
3.324706990666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8320777753479973

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.289618132641027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413503658120334

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
105.42419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$