Mrv0541 11261207032D          

 39 41  0  0  0  0            999 V2000
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   -4.6038    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8893   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5409   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0641   -3.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4766   -2.7549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0641   -2.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2390   -2.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4765   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2390   -4.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3169   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 31 25  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 20 37  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014653

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1

> <INCHI_KEY>
RFWGABANNQMHMZ-WLFYAOHHSA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.5138

> <EXACT_MASS>
540.18429111

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40190714809245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.11127575566666789

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284226109550938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.940301472971574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
128.21819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5Z,6S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014653

> <GENERIC_NAME>
Oleuropein

$$$$