Mrv1572004261608402D          

 61 60  0  0  1  0            999 V2000
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   12.4855    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9210    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9210    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0618    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   37.4920    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9197    8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328    7.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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 45 61  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM037031

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=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)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,45,48H,3-10,12,14-16,18,20-22,24,26-28,30,32-44H2,1-2H3/b13-11+,19-17+,25-23+,31-29+/t45-/m0/s1

> <INCHI_KEY>
PYYXVNXFDGGUSU-MHJASFMDSA-N

> <FORMULA>
C47H84O5

> <MOLECULAR_WEIGHT>
729.184

> <EXACT_MASS>
728.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.27144633176347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
15.890231135333336

> <ALOGPS_LOGS>
-7.94

> <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>
227.37730000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0)

$$$$