Mrv2104 03172313352D          

 27 28  0  0  0  0            999 V2000
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1433    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    0.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7564    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000   -0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    3.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    2.2020    0.0000 O   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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002798

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O[C@H]2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C(O)CC(O)=O

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

> <INCHI_KEY>
XCBJATRGGUBFOF-KIFLJROGNA-N

> <FORMULA>
C16H20O11

> <MOLECULAR_WEIGHT>
388.325

> <EXACT_MASS>
388.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003359628326447681

> <JCHEM_AVERAGE_POLARIZABILITY>
35.991884310863874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[5-(2-carboxy-1-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.4283709793333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6613750356609938

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.95184399779053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1662364217251935

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
83.78399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[5-(2-carboxy-1-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$