Mrv2104 03152308452D          

 32 33  0  0  1  0            999 V2000
    0.3571    1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7859   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.2867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -1.2868    0.0000 C   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
 21 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 26 29  2  0  0  0  0
 18 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002749

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11S/c1-28-15-6-3-12(9-14(15)21)5-8-19(22)30-18(20(23)24)11-13-4-7-16(29-2)17(10-13)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1

> <INCHI_KEY>
VOPCFDWIPCFXKP-MOTZXUDYSA-N

> <FORMULA>
C20H20O11S

> <MOLECULAR_WEIGHT>
468.43

> <EXACT_MASS>
468.072632638

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.00142193927167

> <JCHEM_AVERAGE_POLARIZABILITY>
43.82078762685697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
2.820601046666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8980979533557316

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2063585041562197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600666111290747

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
109.90649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$