Mrv1572004261607082D          

 52 51  0  0  1  0            999 V2000
    3.9769    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.8427    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 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  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
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 37  2  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
 42 37  1  0  0  0  0
 36 43  1  1  0  0  0
 43 38  1  0  0  0  0
 44  5  1  0  0  0  0
 45  7  1  0  0  0  0
 46 11  1  0  0  0  0
 47 13  1  0  0  0  0
 48 17  1  0  0  0  0
 49 18  1  0  0  0  0
 50 20  1  0  0  0  0
 51 21  1  0  0  0  0
 36 52  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036434

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,36,39H,3-4,6,8-10,12,14-16,19,22-35H2,1-2H3/b7-5+,13-11+,18-17+,21-20+/t36-/m0/s1

> <INCHI_KEY>
NTPCYOYVVPSNQC-YTMXTPPYSA-N

> <FORMULA>
C38H66O5

> <MOLECULAR_WEIGHT>
602.941

> <EXACT_MASS>
602.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.13381393712329

> <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 (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
11.889113150333333

> <ALOGPS_LOGS>
-7.51

> <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>
185.96830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(15:0/20:4(8Z,11Z,14Z,17Z)/0:0)

$$$$