Mrv2104 03142314232D          

 39 41  0  0  1  0            999 V2000
   -0.9967    3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4323    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -1.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    0.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    1.2972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0464    1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7608    1.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7609    0.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0463    0.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3318    0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    1.6879    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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 31 37  1  1  0  0  0
 27 26  1  0  0  0  0
 27 25  2  0  0  0  0
 35 27  1  1  0  0  0
 33 28  1  1  0  0  0
 34 29  1  6  0  0  0
 32 30  1  6  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 32 31  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
  8 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002727

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O14/c1-36-15-8-11(2-5-13(15)26)4-7-18(28)37-17(23(32)33)10-12-3-6-14(27)16(9-12)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>
SAGPTBOGDLJRQW-UKWNDTRWSA-N

> <FORMULA>
C25H26O14

> <MOLECULAR_WEIGHT>
550.469

> <EXACT_MASS>
550.132255517

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0041462704418254

> <JCHEM_AVERAGE_POLARIZABILITY>
51.430059502788836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(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>
1.77

> <JCHEM_LOGP>
1.2022267816666665

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.39078238780454

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.778352838937832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761517733

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
127.44419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(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

$$$$