Mrv1572004261607382D          

 65 64  0  0  1  0            999 V2000
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   22.2887    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7138    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 65  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036643

> <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)O[C@@]([H])(CO)COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,41,44H,3-4,6,8-10,15-16,20,24-25,30-40H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,22-21+,23-18+,28-26+,29-27+/t41-/m0/s1

> <INCHI_KEY>
ZWECNSICXIEZID-ZBVARCNLSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
665.012

> <EXACT_MASS>
664.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.06327241857367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
8.62

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775568

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
213.43970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$