Mrv2104 03212208572D          

 26 27  0  0  0  0            999 V2000
    0.5222    3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -3.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -2.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.1134    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  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
  5 14  1  4  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002424

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=C1

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

> <INCHI_KEY>
MOKUYUICRPXHER-UHFFFAOYNA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015069482750582751

> <JCHEM_AVERAGE_POLARIZABILITY>
35.36089746536108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.652934816333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.10123252396582

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.863915231912367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231120879639778

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
88.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$