Mrv2104 03152310132D          

 27 28  0  0  0  0            999 V2000
    0.3573   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -1.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4775   -0.8522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1921   -1.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1920   -2.0897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776   -2.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7630   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -3.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -2.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 16 24  1  6  0  0  0
 17 26  1  1  0  0  0
 18 25  1  6  0  0  0
 15  7  1  1  0  0  0
  8 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002767

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC(O)C(O)=O)=CC=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H20O11/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2

> <INCHI_KEY>
PVTDEMJHZGEDBA-HVFJAJQANA-N

> <FORMULA>
C16H20O11

> <MOLECULAR_WEIGHT>
388.325

> <EXACT_MASS>
388.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997776950285313

> <JCHEM_AVERAGE_POLARIZABILITY>
36.002649320980666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-[4-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.2245332929999997

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4690923768929816

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.865485083311136

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760573377

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
83.91470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[4-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$