Mrv1652303302021362D          

 65 64  0  0  1  0            999 V2000
   17.1789   -8.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224   -8.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8934   -9.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4646   -7.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0368   -9.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079  -11.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1777   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6067   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4632   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8947   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6091   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -9.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1802   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4646  -13.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765  -12.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3237   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1815   -6.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8959   -5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4632  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1777  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4646  -12.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500  -14.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1815   -7.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4659   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8959   -5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620  -12.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1789  -12.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0381   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355  -14.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4669   -7.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6104   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6067  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7512   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   -8.7230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1789  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620  -13.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4646   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7526   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4669   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6104   -3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8934   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0368   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8934  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3248   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  1 59  1  0  0  0  0
 49  2  1  6  0  0  0
  2 61  1  0  0  0  0
  3 60  1  0  0  0  0
  3 62  1  0  0  0  0
  4 52  2  0  0  0  0
  5 61  2  0  0  0  0
  6 62  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
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 17 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
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 51 63  1  0  0  0  0
 53 54  2  0  0  0  0
 55 64  1  0  0  0  0
 56 58  2  0  0  0  0
 57 65  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002433

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25-28,30-31,56H,4-24,29,32-55H2,1-3H3/b28-25-,30-26-,31-27-/t56-/m1/s1

> <INCHI_KEY>
QXMHHXQBBKDSSL-BAQZNRHJSA-N

> <FORMULA>
C59H108O6

> <MOLECULAR_WEIGHT>
913.4852

> <EXACT_MASS>
912.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
121.68021263656335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
21.394932034333337

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
281.4481

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002433

> <GENERIC_NAME>
TG(20:1(11Z)/18:1(9Z)/18:1(9Z))

$$$$