Mrv1572004261607542D          

 65 64  0  0  1  0            999 V2000
   10.0243    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8388    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1243    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1243    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4099    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1664    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1664    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0217    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4073    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4506    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4532    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4519    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5940    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    5.4138    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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 64 36  1  0  0  0  0
 43 65  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036760

> <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)O[C@@]([H])(CO)COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5+,13-11+,19-17+,20-18+,24-22+,30-28+,36-34+/t43-/m0/s1

> <INCHI_KEY>
DRIFQOGOCCKIPC-KTGUHYODSA-N

> <FORMULA>
C45H74O5

> <MOLECULAR_WEIGHT>
695.082

> <EXACT_MASS>
694.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.83250274839476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(11E)-icos-11-enoyloxy]propan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
13.915328835333332

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
221.52510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(11E)-icos-11-enoyloxy]propan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$