Mrv2104 02202314242D          

 29 30  0  0  0  0            999 V2000
    2.3883    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8984    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3273    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    0.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6129    0.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8173   -0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    3.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    2.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -2.5089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -2.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -2.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -3.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9 19  2  0  0  0  0
 13 23  1  1  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 13 22  1  6  0  0  0
 15 21  1  6  0  0  0
 16 20  1  6  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
 18 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002472

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H18O12S/c17-9-3-1-8(5-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/b4-2+/t10-,12-,14-,16+/s2

> <INCHI_KEY>
BCBXERYNRBHRDJ-VVYZNUJHNA-N

> <FORMULA>
C16H18O12S

> <MOLECULAR_WEIGHT>
434.37

> <EXACT_MASS>
434.051897194

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0006099666669024

> <JCHEM_AVERAGE_POLARIZABILITY>
39.24528131563763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.1540146443559256

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3016335423326173

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.342285196124075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
93.22649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$