Mrv1572004261609032D          

 61 60  0  0  1  0            999 V2000
  -17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0434    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    9.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    8.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    6.5408    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  1  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 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  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  1  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
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 41  1  0  0  0  0
 47 42  1  0  0  0  0
 48 43  1  0  0  0  0
 49 46  2  0  0  0  0
 50 47  2  0  0  0  0
 51 44  1  0  0  0  0
 51 46  1  0  0  0  0
 45 52  1  1  0  0  0
 52 47  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 28  1  0  0  0  0
 58 30  1  0  0  0  0
 59 34  1  0  0  0  0
 60 36  1  0  0  0  0
 45 61  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037171

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17-20,28,30,34,36,45,48H,3-16,21-27,29,31-33,35,37-44H2,1-2H3/b19-17+,20-18+,30-28+,36-34+/t45-/m0/s1

> <INCHI_KEY>
OUMCELJIZBTOCU-VIIYENCSSA-N

> <FORMULA>
C47H84O5

> <MOLECULAR_WEIGHT>
729.184

> <EXACT_MASS>
728.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.44766904229012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl (15E)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
15.890231135333336

> <ALOGPS_LOGS>
-7.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
227.37730000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl (15E)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:1(15Z)/20:3(5Z,8Z,11Z)/0:0)

$$$$