Mrv1652303302020052D          

 64 63  0  0  1  0            999 V2000
   21.0375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1750    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4125    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.8250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6500    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6500    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6000   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8250    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0625    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2375    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  2  0  0  0  0
 18 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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 36 35  1  4  0  0  0
 36 37  2  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 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 22 64  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB001128

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC=CCCCCCC)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/t54-/m0/s1

> <INCHI_KEY>
CXVKBFLPGNGMQW-XSMLMOGHSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
121.50119721363622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001128

> <GENERIC_NAME>
TG(18:0/18:0/18:1(11Z))[iso3]

$$$$