Mrv2104 03142315552D          

 28 29  0  0  1  0            999 V2000
    1.9496    0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3787   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    1.4543    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
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 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
 24 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002448

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
WVIPLXKSOYZOJL-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>
-1.0038692811716723

> <JCHEM_AVERAGE_POLARIZABILITY>
38.543940911841794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.03

> <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>
9.557665380301689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.194158677999744

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5868641309269345

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
99.91470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$