Mrv0541 02241223402D          

 28 29  0  0  0  0            999 V2000
    0.1229   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  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
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000264

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C/C(O)=O)=CC(\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4-,14-8+

> <INCHI_KEY>
DEPVSDIYICBTJE-FGDQGFBNSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.499291383513025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.0445413246666657

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6565181303989838

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.853838313785866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.595257610197013

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
101.40209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000264

> <GENERIC_NAME>
5-8'-Dehydrodiferulic acid

$$$$