Mrv0541 02271201292D          

 26 27  0  0  0  0            999 V2000
   -1.4024   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.8928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5459   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8314   -3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1169   -1.8928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4024   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 20  1  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041619

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
SHJZLGVIOYFHCB-MBAOVNHDSA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.3081

> <EXACT_MASS>
370.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14334480659398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.2729438826666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6930104478990593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.036308247566738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779238646

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
83.5158

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isoferulic acid 3-glucuronide

$$$$