Mrv0541 02241208462D          

 23 24  0  0  0  0            999 V2000
   -4.0603    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    0.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    0.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011148

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7+

> <INCHI_KEY>
GFZFUVWXGQWUGX-ZICOWINBSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.7337730433647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.408865729999999

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.486361642484862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.883417780841942

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283784669296016

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
85.2133

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011148

> <GENERIC_NAME>
3,4-Dihydroxycinnamoyl-(E)-2-(3,4-dihydroxyphenyl)ethenol

$$$$