Mrv1572004261608482D          

 61 60  0  0  1  0            999 V2000
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   11.2480    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2545    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6783    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3953    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    6.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8256    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    8.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2532    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    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
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  6  4  1  0  0  0  0
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 60 29  1  0  0  0  0
 43 61  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM037081

> <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])CCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-42H2,1-2H3/b7-5+,13-11+,19-17+,24-22+,29-27+/t43-/m0/s1

> <INCHI_KEY>
AKINGKSXJBUZMC-LXIFTBJQSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.114

> <EXACT_MASS>
698.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.49500914104672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.82

> <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>
219.29190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:0/0:0)

$$$$