Mrv1652305221920522D          

 28 28  0  0  1  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  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  7  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  1  0  0  0
 10 17  1  1  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  1  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022308

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(CCC)(C(C)C)C(=O)OC1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O8/c1-4-5-7(6(2)3)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h6-11,14-17H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-,10+,11-,14?/m0/s1

> <INCHI_KEY>
HFJIBPMXGQVSGX-HGIFLAPPSA-N

> <FORMULA>
C14H24O8

> <MOLECULAR_WEIGHT>
320.3356

> <EXACT_MASS>
320.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43318867405441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(propan-2-yl)pentanoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.6931079470000007

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21268704483227

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5622471222391905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898692394025

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
72.4953

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valproic acid glucuronide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022308

> <GENERIC_NAME>
Valproic acid glucuronide

$$$$