Mrv2104 03142315442D          

 40 42  0  0  1  0            999 V2000
    2.2511    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6802    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    1.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223    1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8530   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -0.3199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1385   -0.7327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5676    0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8530    0.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4240   -0.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386    0.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1385    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    0.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8237    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    0.2520    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 29 26  1  1  0  0  0
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 31 30  1  1  0  0  0
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 31 33  1  0  0  0  0
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 23 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36  8  2  0  0  0  0
  9 37  1  0  0  0  0
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 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002731

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(37-2)17(10-13)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1

> <INCHI_KEY>
ZSJJSZJVEBNLNX-WFTSJXPJSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0012766622967337

> <JCHEM_AVERAGE_POLARIZABILITY>
53.362223678444835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.3481208376666673

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.458687673209789

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8437043640670385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279769341314

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
131.92649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$