Mrv0541 02241223332D          

 28 29  0  0  0  0            999 V2000
    0.4511    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000271

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(\C=C(\OC2=C(OC)C=C(\C=C/C(O)=O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5-,18-11+

> <INCHI_KEY>
GGCXWTMEZZGUFT-WBZVOSOQSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.130928925960504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.9652136743333335

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3132565020163085

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.554367579995414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4861998236937355

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
101.1964

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000271

> <GENERIC_NAME>
8-4'-Dehydrodiferulic acid

$$$$