Mrv2104 03142309482D          

 39 41  0  0  1  0            999 V2000
   -1.1327    0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.9777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2960   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -2.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    2.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    1.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9902    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    0.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 29 28  1  0  0  0  0
 29 27  2  0  0  0  0
 36 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 32 11  1  1  0  0  0
 33 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002717

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O[C@@H]3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O14/c1-36-16-9-11(2-5-13(16)26)4-7-18(28)37-17(23(32)33)10-12-3-6-15(14(27)8-12)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25+/m0/s1

> <INCHI_KEY>
AQFHWWSEXIFPCF-SZFBBADZSA-N

> <FORMULA>
C25H26O14

> <MOLECULAR_WEIGHT>
550.469

> <EXACT_MASS>
550.132255517

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.004359019415717

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94145351433381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.2022267816666665

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.351286874359125

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.747965364705231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975275016

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
127.4442

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$