Mrv2104 03142314282D          

 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
    2.9656    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
    2.9656    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
    4.3947    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    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
   -0.6067    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
   -2.0357    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.1602    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
   -0.6067    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1091   -1.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6801   -1.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6800   -0.6644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    0.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    3.5522    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
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 10 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 23  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  6  0  0  0
 29 34  1  6  0  0  0
 30 35  1  1  0  0  0
 28 36  1  1  0  0  0
 36 38  2  0  0  0  0
 36 37  1  0  0  0  0
 32 24  1  1  0  0  0
 22 39  1  0  0  0  0
 11 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002445

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(17(10-12)37-2)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>
QWLCNXJGAYZNNA-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>
-2.0010545233398944

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06169110008062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.3481208376666673

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.462389568756797

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8597672452123315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760638365

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
131.92649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$