Mrv1572004261608532D          

 63 62  0  0  1  0            999 V2000
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    1.6451   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4021   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7328  -10.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2538   -3.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5846  -11.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7680   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5251   -4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9446   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5309   -7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4363   -6.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6792   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5846   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265   -3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8275   -4.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7328   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460   -3.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9758   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8811   -2.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8655   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1368   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046   -2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0421   -3.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1241   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6226   -3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938   -4.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0294   -1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616   -2.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2850   -2.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3953   -9.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1650  -11.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1524   -9.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0987  -11.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -4.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8148   -9.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914   -9.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9504   -6.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0987   -5.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0167   -6.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3953   -3.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7992   -3.4084    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
 13 11  2  0  0  0  0
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 50  7  1  0  0  0  0
 51 11  1  0  0  0  0
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 53 14  1  0  0  0  0
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 59 25  1  0  0  0  0
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 61 31  1  0  0  0  0
 62 33  1  0  0  0  0
 41 63  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037104

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,41,44H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-40H2,1-2H3/b7-5+,13-11+,16-14+,19-17+,22-21+,27-25+,33-31+/t41-/m0/s1

> <INCHI_KEY>
QFILWJZAISMBNU-ZSTUJATHSA-N

> <FORMULA>
C43H70O5

> <MOLECULAR_WEIGHT>
667.028

> <EXACT_MASS>
666.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.31893358243467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
13.026191505333333

> <ALOGPS_LOGS>
-7.71

> <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>
212.32310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]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)/18:1(11Z)/0:0)

$$$$