Mrv0541 02241221142D          

 19 17  0  0  0  0            999 V2000
   -3.9021   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -0.3490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0785    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
FDB019501

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3.C3H8O3/c1-2-3-4-5-6-7-9(11)8-10(12)13;4-1-3(6)2-5/h2-8H2,1H3,(H,12,13);3-6H,1-2H2/p-1

> <INCHI_KEY>
CJVZCBQCJRTPTD-UHFFFAOYSA-M

> <FORMULA>
C13H25O6

> <MOLECULAR_WEIGHT>
277.334

> <EXACT_MASS>
277.165113532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.983527795096066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.921887426333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05395058844839

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598363

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
61.00790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxodecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019501

> <GENERIC_NAME>
3-Oxodecanoic acid glycerides

$$$$