Mrv1572004261606512D          

 38 37  0  0  0  0            999 V2000
   -8.0506    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31  6  1  0  0  0  0
 32  7  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
CHEM036099

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-7,9-10,13-14,17-18,23H,5,8,11-12,15-16,19-22H2,1-4H3/b7-6+,10-9-,14-13+,18-17+

> <INCHI_KEY>
UQCYGYDOQKYSDD-NLPAKBRDSA-N

> <FORMULA>
C25H41NO4

> <MOLECULAR_WEIGHT>
419.606

> <EXACT_MASS>
419.303558804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2409107091224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4E,8E,12Z,15E)-octadeca-4,8,12,15-tetraenoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.474998557528254

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0606012766993995

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
150.7451

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4E,8E,12Z,15E)-octadeca-4,8,12,15-tetraenoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Stearidonyl carnitine

$$$$