Mrv2104 03212310482D          

 27 28  0  0  0  0            999 V2000
   -0.0960    8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    8.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    7.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    7.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    7.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    7.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    6.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    6.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    8.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    6.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    8.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    6.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    5.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590    6.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344    5.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    7.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    6.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    8.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 27  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000537

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C(O)CC(O)(CC1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+

> <INCHI_KEY>
GYFFKZTYYAFCTR-DUXPYHPUNA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.311

> <EXACT_MASS>
354.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001012978788630347

> <JCHEM_AVERAGE_POLARIZABILITY>
33.763246866548755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
-0.26852975799999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208578519245334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3907295079782185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2461604273068843

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$