m232
  Mrv1572012091517402D          

 49 48  0  0  1  0            999 V2000
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   15.2416   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9883   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7350   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1959   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2950   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006215

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1

> <INCHI_KEY>
IPJYPLOTNXCEAB-VYXKUJIYSA-N

> <FORMULA>
C43H70O5

> <MOLECULAR_WEIGHT>
667.028

> <EXACT_MASS>
666.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.44178529773416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
13.026191505333333

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221203133645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.397503845749344

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
212.32310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$
