Mrv2104 03222313202D          

 24 25  0  0  0  0            999 V2000
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 24  2  0  0  0  0
 19 23  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002852

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=C(CC(O)=O)C=C2)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11+,12-,14+/s2

> <INCHI_KEY>
SOKKQMPCIJPSGH-HVOVEWBRNA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0014446648407977

> <JCHEM_AVERAGE_POLARIZABILITY>
31.126443447340705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.9439300933333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5575165096029138

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.889051824989888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975275024

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
73.3392

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$