Mrv1572004261608022D          

 67 66  0  0  1  0            999 V2000
   -0.2272   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0119   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -4.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8560   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -5.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0764   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9205   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -5.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1410   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -5.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9851   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2055    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -5.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0496    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -4.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -4.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6464    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    0.0787    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
    3.0469    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5659    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    3.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -4.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -6.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -3.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141    1.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -4.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023   -0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -1.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3991   -0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    2.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    2.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 43 50  1  1  0  0  0
 50 45  1  0  0  0  0
 51 11  1  0  0  0  0
 52 13  1  0  0  0  0
 53 17  1  0  0  0  0
 54 18  1  0  0  0  0
 55 19  1  0  0  0  0
 56 20  1  0  0  0  0
 57 22  1  0  0  0  0
 58 24  1  0  0  0  0
 59 25  1  0  0  0  0
 60 27  1  0  0  0  0
 61 28  1  0  0  0  0
 62 30  1  0  0  0  0
 63 31  1  0  0  0  0
 64 33  1  0  0  0  0
 65 34  1  0  0  0  0
 66 36  1  0  0  0  0
 43 67  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036816

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCC(=O)O[C@@]([H])(CO)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3/b13-11+,19-17+,20-18+,24-22+,27-25-,30-28-,33-31+,36-34+/t43-/m0/s1

> <INCHI_KEY>
QBNTXSQJVJEPDL-IJPDBDSCSA-N

> <FORMULA>
C45H72O5

> <MOLECULAR_WEIGHT>
693.066

> <EXACT_MASS>
692.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.83516981917319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5E,8Z,11E)-icosa-5,8,11-trienoyloxy]propan-2-yl (4E,7Z,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
13.553407178666665

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786925774

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477371598667

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
222.64170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(5E,8Z,11E)-icosa-5,8,11-trienoyloxy]propan-2-yl (4E,7Z,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

$$$$