Mrv2104 03142315582D          

 28 29  0  0  1  0            999 V2000
    0.7143    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 11 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002736

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-26-16-7-4-13(9-15(16)22)11-18(20(24)25)28-19(23)8-5-12-3-6-14(21)17(10-12)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1

> <INCHI_KEY>
GKOMKHRFZBIFKK-MOTZXUDYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003722600289876

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37453172045565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.2959143929999994

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.581437073763874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.194095262595402

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5889389612201255

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
99.91470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$