Mrv2104 06072104292D          

 20 21  0  0  1  0            999 V2000
    4.2365   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
 11  5  1  6  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001309

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

> <INCHI_KEY>
KCWGTTYNHQOGSJ-GOVZDWNOSA-N

> <FORMULA>
C12H14O8

> <MOLECULAR_WEIGHT>
286.236

> <EXACT_MASS>
286.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.001396250738614

> <JCHEM_AVERAGE_POLARIZABILITY>
26.022761704282402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.5816783826666665

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.820594748507983

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.078385532042692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68682676142487

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
62.03160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinol glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$