Mrv0541 02241200492D          

 22 23  0  0  1  0            999 V2000
   16.8177   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8177   -8.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3888   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6743   -6.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3888   -5.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3902   -4.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8177   -7.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1033   -7.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5322   -7.1596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1033   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5322   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3888   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9612   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9612   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB027465

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1

> <INCHI_KEY>
JSCWDKKMLIQCMR-CDHFTJPESA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.2449

> <EXACT_MASS>
314.063782046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.055140519712133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.6205301529999996

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.00606313984116

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9002527523862893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270518305044

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
67.30690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-salicylate glucuronide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027465

> <GENERIC_NAME>
1-Salicylate glucuronide

$$$$