Mrv2104 02202314302D          

 29 30  0  0  0  0            999 V2000
    1.4718    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -0.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0428   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -2.9782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6716   -3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -2.9782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3860   -2.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7573    4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -1.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -3.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -3.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -3.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.4467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    5.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    3.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    3.2092    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  6  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 18  2  0  0  0  0
 13 22  1  6  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 13 21  1  1  0  0  0
 15 20  1  1  0  0  0
 16 19  1  1  0  0  0
  5 17  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002473

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C16H18O12S/c17-9-5-8(1-3-11(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>
CIGLQYYFCGRIAU-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>
-2.0006938652608097

> <JCHEM_AVERAGE_POLARIZABILITY>
39.614252518369625

> <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-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-2.1592144657894554

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3145987051641406

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.352446732380796

> <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>
3.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$