Mrv1572004261608492D          

 65 64  0  0  1  0            999 V2000
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   12.2139   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976   -0.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4717   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5554    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6286   -0.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0012   -1.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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 11  9  1  0  0  0  0
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 43 65  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037083

> <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)CCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O5/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/h5,7,11-14,17-20,22,24,27,29,43,46H,3-4,6,8-10,15-16,21,23,25-26,28,30-42H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,24-22+,29-27+/t43-/m0/s1

> <INCHI_KEY>
IWVZSVBMYKYRSU-PMJGMMAISA-N

> <FORMULA>
C45H74O5

> <MOLECULAR_WEIGHT>
695.082

> <EXACT_MASS>
694.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.15184386220837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11E,14E)-icosa-11,14-dienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
13.915328835333332

> <ALOGPS_LOGS>
-7.75

> <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>
221.52510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E,14E)-icosa-11,14-dienoyloxy]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)/20:2(11Z,14Z)/0:0)

$$$$