Mrv2104 03082308212D          

 26 28  0  0  0  0            999 V2000
    7.2690   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980    0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -2.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -1.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 22  4  1  0  0  0  0
  6 23  1  0  0  0  0
 15  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002512

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C2CC(O)(CC1O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/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+

> <INCHI_KEY>
BMSNCTFPYHTXGU-DUXPYHPUNA-N

> <FORMULA>
C16H16O8

> <MOLECULAR_WEIGHT>
336.296

> <EXACT_MASS>
336.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006170374799877926

> <JCHEM_AVERAGE_POLARIZABILITY>
32.233145450066395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
79.74249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$