Mrv1652303302020462D          

 64 63  0  0  1  0            999 V2000
   26.7513   -8.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7902   -9.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8290   -8.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7513   -7.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8678   -9.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0402  -10.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5455  -10.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -8.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506   -8.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8651   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796   -8.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0086   -8.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7230   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375   -8.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0099   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7244   -8.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4388   -9.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533   -8.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533   -8.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0341   -7.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7486   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631   -7.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8920   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6065   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3210   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7499   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4645   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1789   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8934   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6079   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3223   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0368   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0368   -6.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941  -10.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6085  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3230  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7520  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4665  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1809  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8954  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6099  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3243  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4678  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3257  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3257  -11.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 17 16  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
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  5 25  1  0  0  0  0
 28 27  1  0  0  0  0
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 35 34  1  0  0  0  0
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  4 44  1  0  0  0  0
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 53 52  1  0  0  0  0
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 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
  6 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001721

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,54H,4-18,20-21,23-53H2,1-3H3/b22-19-/t54-/m0/s1

> <INCHI_KEY>
CXVKBFLPGNGMQW-OKJRUFNXSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.16888117894912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (11Z)-octadec-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)-2,3-bis(octadecanoyloxy)propyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001721

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

$$$$