Mrv1652311191918112D          

 28 27  0  0  0  0            999 V2000
 9998.993110004.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.707410003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.421710004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.136010003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.850310004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.564410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.278810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.993110003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.706810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.422810003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.136710004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.852610003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.566510004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.280410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.994310004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.710210003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.424110004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.138010003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.421710004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.993110004.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.278810005.3126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9997.560410004.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.278810006.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.425210005.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287010003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287010002.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.001110002.4154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9997.572710002.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  6  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  21   1  27  -1
M  END
> <DATABASE_ID>
FDB021910

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1

> <INCHI_KEY>
XOMRRQXKHMYMOC-OAQYLSRUSA-N

> <FORMULA>
C23H45NO4

> <MOLECULAR_WEIGHT>
399.6077

> <EXACT_MASS>
399.334858933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35273260304272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.033547854194921

> <ALOGPS_LOGS>
-7.58

> <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>
137.07670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021910

> <GENERIC_NAME>
L-Palmitoylcarnitine

$$$$