Untitled Document-7
  Mrv1652305271900152D          

 18 17  0  0  0  0            999 V2000
   -2.3240   -1.0717    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6740   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -1.4842    0.0000 C   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
  3  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
  5 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <DATABASE_ID>
FDB022192

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3

> <INCHI_KEY>
VVPRQWTYSNDTEA-UHFFFAOYSA-N

> <FORMULA>
C13H25NO4

> <MOLECULAR_WEIGHT>
259.3419

> <EXACT_MASS>
259.178358293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.12117313488243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-2.4121387958050784

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186878904303

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
91.06669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoyl-d,l-carnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022192

> <GENERIC_NAME>
Hexanoylcarnitine

$$$$