Mrv1652303302021142D          

 60 59  0  0  1  0            999 V2000
   34.9107   -6.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9496   -7.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.9884   -6.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9107   -5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0272   -7.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1995   -8.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7048   -8.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5957   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3101   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0246   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7391   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4535   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1680   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8825   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5969   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3114   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0259   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7403   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4548   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1693   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5982   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3127   -6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3127   -6.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7680   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4825   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1970   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9114   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6259   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3404   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0549   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7693   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4838   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1983   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9127   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6272   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3417   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0561   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7706   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4851   -8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4851   -9.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0501   -5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7646   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4790   -5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1935   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9080   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6225   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3370   -5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0514   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7659   -5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4804   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1948   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9093   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6238   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3383   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0528   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7672   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4817   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1962   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1962   -4.3704    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  5  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  6  1  0  0  0  0
 40 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
  4 59  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002128

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,50H,4-6,8-9,11-15,17-18,20-24,27-49H2,1-3H3/b10-7-,19-16-,26-25-/t50-/m1/s1

> <INCHI_KEY>
WLFXGZDFDKIDIL-AVVZNEQPSA-N

> <FORMULA>
C53H96O6

> <MOLECULAR_WEIGHT>
829.3257

> <EXACT_MASS>
828.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
109.08636650970098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
18.727520044333332

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366685

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
253.84210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002128

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/16:0/16:0)

$$$$