Mrv1572004261606502D          

 44 43  0  0  0  0            999 V2000
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  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
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  2  0  0  0  0
 36 29  1  0  0  0  0
 36 31  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 19  1  0  0  0  0
 42 20  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
CHEM036093

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCCC(=O)OC(CC(O)=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h13-14,16-17,19-20,22-23,29H,5-12,15,18,21,24-28H2,1-4H3/p+1/b14-13+,17-16+,20-19+,23-22-

> <INCHI_KEY>
HIVCWXCOIPSVAX-IHYODLQESA-O

> <FORMULA>
C31H54NO4

> <MOLECULAR_WEIGHT>
504.775

> <EXACT_MASS>
504.404735643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.365468182233485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-carboxy-2-[(5Z,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyloxy]propyl}trimethylazanium

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.142410547528254

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235690941127461

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057304580705536

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
167.51400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-carboxy-2-[(5Z,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyloxy]propyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arachidonyl carnitine

$$$$