Mrv1652303302021352D          

 63 62  0  0  1  0            999 V2000
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   16.4636   -5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6070   -4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1780   -6.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3228   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0372   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6083   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7518   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8938   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4662   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1794   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1806   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056  -10.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056  -11.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3202   -9.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912  -11.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4648   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8951   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3202   -9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912  -12.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347   -8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1767  -12.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7504   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6096   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347   -7.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0360   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3241   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623  -14.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7491   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3214   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0385   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1767   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623  -14.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7491   -6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6070   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1780   -4.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.7530   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3202   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4636   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1780   -4.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4636   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0320   -8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
 45  1  1  6  0  0  0
  2 50  1  0  0  0  0
  2 53  1  0  0  0  0
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  3 61  1  0  0  0  0
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  6 61  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 58 60  2  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002419

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-53H2,1-3H3/b27-25-/t54-/m1/s1

> <INCHI_KEY>
AOSKWYIWKDMXST-NDVRFCLQSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.24423106398629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
21.229638017666666

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
270.0129

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002419

> <GENERIC_NAME>
TG(20:1(11Z)/18:0/16:0)

$$$$