Mrv1652310111917512D          

 29 30  0  0  1  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
  8 16  1  6  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
 10 27  1  6  0  0  0
 11 28  1  1  0  0  0
 29 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093732

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C1(OC(=O)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O10/c1-22-7-3-2-5(4-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10+,11-,14?/m0/s1

> <INCHI_KEY>
HATMKBLUSXVYDS-JLERCCTOSA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.908363732246404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.5782014186666664

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.58957435511463

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7710768150122806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906537954499

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
74.0569

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093732

> <GENERIC_NAME>
Isovanillic acid glucuronide

$$$$