Mrv2104 02202314092D          

 32 33  0  0  0  0            999 V2000
    0.3572    5.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    4.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.9132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    5.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -2.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    4.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
 29  3  1  0  0  0  0
 30  5  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  2  0  0  0  0
 16 31  2  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002477

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OC1CC(O)(CC(OS(O)(=O)=O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C17H20O12S/c1-27-11-6-9(2-4-10(11)18)3-5-14(19)28-12-7-17(23,16(21)22)8-13(15(12)20)29-30(24,25)26/h2-6,12-13,15,18,20,23H,7-8H2,1H3,(H,21,22)(H,24,25,26)/b5-3+

> <INCHI_KEY>
ZQYQAAFXWGTKPA-HWKANZRONA-N

> <FORMULA>
C17H20O12S

> <MOLECULAR_WEIGHT>
448.4

> <EXACT_MASS>
448.067547258

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0012609937472075

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28161401405772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(sulfooxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-1.8714060388426812

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9783219520383435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9309533988681187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.623284278152768

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
97.70879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(sulfooxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$