Mrv1652303102016542D          

 28 30  0  0  0  0            999 V2000
   -1.3390    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093653

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)

> <INCHI_KEY>
RALBOGKBFZBDKY-UHFFFAOYSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.675746716191895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.2045683523333335

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.903841133686948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5783860288361695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4415356058287188

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
90.18209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093653

> <GENERIC_NAME>
5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide

$$$$