Mrv1572004261607432D          

 59 58  0  0  1  0            999 V2000
   -2.0033    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.7474    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
   12.2862    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    5.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5717    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    5.6349    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  2  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
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 29 27  1  0  0  0  0
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 33 31  1  0  0  0  0
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 53 17  1  0  0  0  0
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 56 21  1  0  0  0  0
 57 25  1  0  0  0  0
 58 27  1  0  0  0  0
 39 59  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036690

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,21-18+,27-25+/t39-/m0/s1

> <INCHI_KEY>
QXTGXTDCIADQLB-WACANQBTSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.99

> <EXACT_MASS>
640.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.03471983502438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (11E,14E)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
9.23

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
202.00450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (11E,14E)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)

$$$$