Hydroxytyrosol 3-O-glucuronide
  Mrv1572012281516562D          

 23 24  0  0  0  0            999 V2000
   -0.0442    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    1.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9021    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9905    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.5729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2759    0.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
 11 13  1  1  0  0  0
 13 12  1  1  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031323

> <DATABASE_NAME>
foodb

> <SMILES>
OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/m0/s1

> <INCHI_KEY>
CPHMFZSEPDNJAZ-JCCXBDGPSA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.289

> <EXACT_MASS>
330.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.724793751262872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.0603669449999993

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.027594322920768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.172003877058046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4113897508989384

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
73.60249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031323

> <GENERIC_NAME>
Hydroxytyrosol 3-O-beta-D-glucuronide

$$$$