Mrv0541 05061312232D          

 30 32  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 19  1  0  0  0  0
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 23 16  2  0  0  0  0
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 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 16  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020980

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)OC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+

> <INCHI_KEY>
JRUMXTPQUYPUHC-BQYQJAHWSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33844566390961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(3-methyl-4-oxo-4H-pyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.8554675719999996

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.209569724461808

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198792074854303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491120581552243

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
113.55209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(3-methyl-4-oxopyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020980

> <GENERIC_NAME>
2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside)

$$$$