Mrv1572004261607072D          

 48 47  0  0  1  0            999 V2000
    9.3907    2.0033    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
   10.1052    2.4158    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
   10.1052    3.2408    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
   10.8197    3.6533    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
   10.8197    4.4783    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
   10.1052    4.8908    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
   10.1052    5.7158    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
    9.3907    6.1283    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
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    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
    9.3907    3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    4.8908    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
    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  2  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 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 33  1  0  0  0  0
 40 35  1  0  0  0  0
 34 41  1  1  0  0  0
 41 36  1  0  0  0  0
 42  5  1  0  0  0  0
 43  7  1  0  0  0  0
 44 11  1  0  0  0  0
 45 13  1  0  0  0  0
 46 17  1  0  0  0  0
 47 18  1  0  0  0  0
 34 48  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036426

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34,37H,3-4,6,8-10,12,14-16,19-33H2,1-2H3/b7-5+,13-11+,18-17+/t34-/m0/s1

> <INCHI_KEY>
UARHXHPRJDJCKE-WVXVZKMVSA-N

> <FORMULA>
C36H64O5

> <MOLECULAR_WEIGHT>
576.903

> <EXACT_MASS>
576.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59964021525089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
11.361897477

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
175.64970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(15:0/18:3(9Z,12Z,15Z)/0:0)

$$$$