Mrv2104 03152308492D          

 31 32  0  0  1  0            999 V2000
    0.3571    1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7860   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4617    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    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -1.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.4616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -0.9463    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
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 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 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002751

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11S/c1-28-15-6-3-12(8-14(15)21)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)16(9-11)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>
VMPXBHSYJIOIFU-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>
-2.002736943176939

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38243991329432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
3.324706990666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1502145717690495

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.341064457177851

> <JCHEM_PKA_STRONGEST_BASIC>
-4.407566331954671

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
105.42419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$