Mrv0541 02251208192D          

 19 18  0  0  0  0            999 V2000
   13.2875   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5250   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9375   -4.1505    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7000   -4.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9375   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0499   -3.4360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7644   -3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3354   -3.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0499   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -5.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   -6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124   -7.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9874   -7.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749   -7.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
FDB029350

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3

> <INCHI_KEY>
VDPCTFWULDLKHT-UHFFFAOYSA-N

> <FORMULA>
C14H27NO4

> <MOLECULAR_WEIGHT>
273.3685

> <EXACT_MASS>
273.194008357

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.23798213118755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.96757013080508

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.05718689197803

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
95.6677

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(heptanoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029350

> <GENERIC_NAME>
Heptanoylcarnitine

$$$$