Mrv1652311011918172D          

 18 17  0  0  0  0            999 V2000
10002.564410004.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.278810003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.993110004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.706810003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.422810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.136710003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.852610004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.566510003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.993110004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.564410004.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.850310005.3126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10001.131910004.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.850310006.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.996810005.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.858410003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.858410002.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.572810002.4154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10001.144110002.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  6  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  11   1  17  -1
M  END
> <DATABASE_ID>
FDB022226

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)O[C@H](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/t11-/m1/s1

> <INCHI_KEY>
VVPRQWTYSNDTEA-LLVKDONJSA-N

> <FORMULA>
C13H25NO4

> <MOLECULAR_WEIGHT>
259.3419

> <EXACT_MASS>
259.178358293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79200276844265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-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>
-7.0571868789043

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
91.0667

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-carnitine hexanoyl ester

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022226

> <GENERIC_NAME>
L-Hexanoylcarnitine

$$$$