Mrv0541 02241220592D          

 17 15  0  0  0  0            999 V2000
   -3.1177   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
FDB019500

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(O)CO.CCCCCC(=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2/p-1

> <INCHI_KEY>
MGCDWHRMOGSFGG-UHFFFAOYSA-M

> <FORMULA>
C11H21O6

> <MOLECULAR_WEIGHT>
249.2808

> <EXACT_MASS>
249.133813404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81113415980511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propane-1,2,3-triol 3-oxooctanoate

> <JCHEM_LOGP>
2.0327500963333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053952649308467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577547409055533

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532970581031

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
51.8059

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxooctanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019500

> <GENERIC_NAME>
3-Oxooctanoic acid glycerides

$$$$