Mrv1572004261620072D          

 41 40  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    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
   -4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    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
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    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    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32  6  1  0  0  0  0
 33  7  1  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040323

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+

> <INCHI_KEY>
NHNGEAQTTQPSCX-SFGLVEFQSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66991804418879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.577921929666667

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619146331775

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27837261992142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982769295942946

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
128.4131

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$