Mrv1652310081917302D          

 34 35  0  0  1  0            999 V2000
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 12 22  1  6  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 17 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  8  1  0  0  0  0
 12 30  1  1  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093638

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(O)(CCC(O)=O)CC1=CC(O)=CC(O[C@]2([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C2([H])O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(1-2-11(20)21)3-7-4-9(19)6-10(5-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-19,22-24H,1-3H2,(H,20,21)(H,25,26)/t8?,12-,13?,14?,15-,17+/m0/s1

> <INCHI_KEY>
WLNKHXJGCCKROC-ZWLNVBLQSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.352

> <EXACT_MASS>
402.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.164330064055335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S)-6-[3-(4-carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9167767310967565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0791974942287155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7562978703724115

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
88.8117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-[3-(4-carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093638

> <GENERIC_NAME>
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide

$$$$