Mrv0541 02251208212D          

 29 28  0  0  1  0            999 V2000
    6.8496   -7.4424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8496   -6.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -7.8549    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4206   -8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -8.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -7.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641   -7.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641   -6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641   -5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496   -4.9674    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2785   -4.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5654   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8510   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1365   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -6.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9944   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7089   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1378   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8523   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5668   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2812   -7.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9957   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   -8.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  6  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  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
 18 19  1  0  0  0  0
 19  7  1  0  0  0  0
 19 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
CHEM041193

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23(28)29-21(24(2,3)4)18-19-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1

> <INCHI_KEY>
ALAYOLIEZSXQPY-LBAQZLPGSA-N

> <FORMULA>
C23H45NO5

> <MOLECULAR_WEIGHT>
415.6071

> <EXACT_MASS>
415.329773555

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.16927707665049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.4885526728615868

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.686081475616401

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059197528663171

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8109120982738913

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
138.50170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxyhexadecanoylcarnitine

$$$$