Mrv1572004261608552D          

 69 68  0  0  1  0            999 V2000
   15.1440    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8612    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4322    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7177    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.8572    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7151    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM037114

> <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])C\C([H])=C(/[H])CCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O5/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/h5,7,11-14,17-20,22,24,26-29,33,35,43,46H,3-4,6,8-10,15-16,21,23,25,30-32,34,36-42H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,24-22+,28-26+,29-27+,35-33+/t43-/m0/s1

> <INCHI_KEY>
HIGQMDQUTFNJCU-KNUIUWCUSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.05

> <EXACT_MASS>
690.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.62227017783148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.68

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
223.75830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0)

$$$$