Mrv1572004261608182D          

 57 56  0  0  1  0            999 V2000
   29.3012    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7289    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881    1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    2.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    6.1283    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
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 20 19  1  0  0  0  0
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 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
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 45 40  1  0  0  0  0
 39 46  1  6  0  0  0
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 49 11  1  0  0  0  0
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 51 17  1  0  0  0  0
 52 19  1  0  0  0  0
 53 22  1  0  0  0  0
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 55 27  1  0  0  0  0
 56 29  1  0  0  0  0
 39 57  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036906

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,39,42H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3/b7-5+,13-11+,19-17+,23-22+,29-27+/t39-/m0/s1

> <INCHI_KEY>
KTSNNVBEAOPRPI-CIKUUTBZSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
643.006

> <EXACT_MASS>
642.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.76211332233899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
9.89

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
200.88790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:0/0:0)

$$$$