Mrv0541 02241221452D          

 21 19  0  0  0  0            999 V2000
   -4.6679   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -0.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7417    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    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  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
FDB019502

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O3.C3H8O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;4-1-3(6)2-5/h2-10H2,1H3,(H,14,15);3-6H,1-2H2/p-1

> <INCHI_KEY>
CVKKYCUFKRXUJN-UHFFFAOYSA-M

> <FORMULA>
C15H29O6

> <MOLECULAR_WEIGHT>
305.3872

> <EXACT_MASS>
305.19641366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.209886918344985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.8110247563333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
70.2099

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxododecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019502

> <GENERIC_NAME>
3-Oxododecanoic acid glycerides

$$$$