Mrv0541 05061312322D          

 20 21  0  0  0  0            999 V2000
    1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    5.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    6.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    6.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    6.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    4.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    4.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021181

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3

> <INCHI_KEY>
BFCZPWYLRHFBNO-UHFFFAOYSA-N

> <FORMULA>
C12H20O8

> <MOLECULAR_WEIGHT>
292.2824

> <EXACT_MASS>
292.115817616

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.778521205969362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.593469124333333

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199788514154115

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209786816005066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837120701335

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
62.92930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021181

> <GENERIC_NAME>
Pantoyllactone glucoside

$$$$