Mrv1572004261608162D          

 59 58  0  0  1  0            999 V2000
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    4.1574   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4524   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2542   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6506   -2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8579   -3.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2635   -2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4708   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6966   -2.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3095   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058   -3.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0837   -2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 59  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036880

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(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/h5,7,11-14,17-19,21-23,39,42H,3-4,6,8-10,15-16,20,24-38H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,21-18+,23-22+/t39-/m0/s1

> <INCHI_KEY>
HOAWEJZWXPKSQB-OKMVZZBZSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.99

> <EXACT_MASS>
640.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.92348726083705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.63

> <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>
202.00450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)

$$$$