Mrv0541 02241201502D          

 20 21  0  0  1  0            999 V2000
    8.9471   -6.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9471   -7.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2326   -6.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -8.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5181   -6.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5181   -7.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8036   -6.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -8.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -8.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -8.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -6.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -6.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8050   -7.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905   -8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8050   -6.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760   -7.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905   -6.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760   -6.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195   -8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
  4  9  1  1  0  0  0
  2 10  1  6  0  0  0
  1 11  1  1  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 11 19  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028373

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1

> <INCHI_KEY>
JPAUCQAJHLSMQW-XPORZQOISA-N

> <FORMULA>
C13H16O7

> <MOLECULAR_WEIGHT>
284.2619

> <EXACT_MASS>
284.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.438826898187873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.2353083283333341

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821421434362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2973006426730334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377044

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
65.09190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028373

> <GENERIC_NAME>
p-Cresol glucuronide

$$$$