Mrv1652304052008532D          

 66 65  0  0  1  0            999 V2000
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    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
   -9.0750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    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
   -8.6625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    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
   -7.4250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -2.8579    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
    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    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -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    4.2868    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
    4.5375    3.5724    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
   -4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -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
    3.3000    2.8579    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
   -3.7125   -0.7145    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
    2.0625   -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
    2.0625    2.1434    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
   -1.2375    0.7145    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
   -0.4125    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    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
    2.8875    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 45  1  0  0  0  0
 52 49  2  0  0  0  0
 53 50  2  0  0  0  0
 54 51  2  0  0  0  0
 55 46  1  0  0  0  0
 55 49  1  0  0  0  0
 56 47  1  0  0  0  0
 56 50  1  0  0  0  0
 48 57  1  6  0  0  0
 57 51  1  0  0  0  0
 58  7  1  0  0  0  0
 59 10  1  0  0  0  0
 60 16  1  0  0  0  0
 61 19  1  0  0  0  0
 62 23  1  0  0  0  0
 63 24  1  0  0  0  0
 64 26  1  0  0  0  0
 65 27  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0097060

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h7,10,16,19,23-24,26-27,48H,4-6,8-9,11-15,17-18,20-22,25,28-47H2,1-3H3/b10-7-,19-16-,24-23-,27-26-/t48-/m0/s1

> <INCHI_KEY>
COZGVWWQELXCSX-UMOWUEQISA-N

> <FORMULA>
C51H90O6

> <MOLECULAR_WEIGHT>
799.275

> <EXACT_MASS>
798.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.47287502743006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis(tetradecanoyloxy)propyl (8Z,11Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
17.47646105766667

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382521

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.75670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis(tetradecanoyloxy)propyl (8Z,11Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097060

> <GENERIC_NAME>
TG(14:0/14:0/20:4(8Z,11Z,14Z,17Z))

$$$$