8-O-4-Diferulic acid
  Mrv2104 06072104242D          

 28 29  0  0  0  0            999 V2000
    6.6994   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 17 16  1  0  0  0  0
 23 16  1  0  0  0  0
 18 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 24 23  1  0  0  0  0
 15 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
 25  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000602

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C(/OC2=CC=C(\C=C\C(O)=O)C=C2OC)C(O)=O)=CC=C1O

> <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-ZMCAKAGVSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.001309663017113

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38885578413026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-{4-[(1E)-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_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5995116735887347

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7971322420808127

> <JCHEM_PKA_STRONGEST_BASIC>
-4.509818330000829

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

> <JCHEM_VEBER_RULE>
0

$$$$