Mrv1652303062019112D          

 24 23  0  0  0  0            999 V2000
 2496.0753 2499.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.7892 2499.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5033 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2172 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9313 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6453 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3595 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0735 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7876 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5037 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2178 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9317 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6459 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.3600 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5033 2500.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0753 2500.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3611 2500.9701    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 2494.6430 2500.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3611 2501.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5079 2501.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3690 2499.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3690 2498.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0833 2498.0730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 2494.6551 2498.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  6  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  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
  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
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2  17   1  23  -1
M  END
> <DATABASE_ID>
FDB022928

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1

> <INCHI_KEY>
FUJLYHJROOYKRA-QGZVFWFLSA-N

> <FORMULA>
C19H37NO4

> <MOLECULAR_WEIGHT>
343.5014

> <EXACT_MASS>
343.272258677

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.848080190302625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.25527319419491984

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
118.67269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauroyl-L(-)-carnitin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022928

> <GENERIC_NAME>
Dodecanoylcarnitine

$$$$