Structure #1
  Mrv2104 03092310542D          

 24 26  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2548   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -8.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -9.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -9.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -8.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -8.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998  -10.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 11  1  6  0  0  0
  1 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002471

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
BMSNCTFPYHTXGU-JUHZACGLSA-N

> <FORMULA>
C16H16O8

> <MOLECULAR_WEIGHT>
336.296

> <EXACT_MASS>
336.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000632740466473231

> <JCHEM_AVERAGE_POLARIZABILITY>
31.89933121543706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.3959413666666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043266723305882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208140363085006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2468774105273144

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
79.74250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-caffeoyl-1,5-quinide

> <JCHEM_VEBER_RULE>
0

$$$$