Mrv2104 03222309442D          

 25 26  0  0  0  0            999 V2000
    0.6637   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3781    0.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0927    1.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8071    0.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8072    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0926   -0.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -1.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    2.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    1.3071    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
  3 13  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 15 24  1  6  0  0  0
 16 23  1  1  0  0  0
 17 25  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002800

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H18O10/c16-8(5-9(17)18)6-2-1-3-7(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-4,8,10-13,15-16,19-21H,5H2,(H,17,18)(H,22,23)/t8?,10-,11-,12+,13-,15+/s2

> <INCHI_KEY>
RXISRNVNGBGVAF-WTMRULEMNA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994652949168399

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75970703066491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.270699713666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7640761635188333

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.047408620705637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1714732736478344

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
77.3208

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$