5317346
  Mrv2104 06072104232D          

 26 27  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000550

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+

> <INCHI_KEY>
RAGZUCNPTLULOL-HWKANZROSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0011421373690546

> <JCHEM_AVERAGE_POLARIZABILITY>
35.393016073505976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.12263570199999951

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86745359381943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3306011433051217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
87.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$