Mrv1652303302021152D          

 68 67  0  0  1  0            999 V2000
   26.4390   -5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7742    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8755   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    6.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9496    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7000   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5131    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1365   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6886    5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7485   -3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2521    4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1850   -2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4276    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7970   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9910    3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9725   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1665    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5845   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5376    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7600   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7300    2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3235   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7501    2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9055    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7115   -2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5747    2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4690    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2750   -3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9627    1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6444    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4504   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7872    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2079    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0624   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3834    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2379   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9997    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9469    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8499   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3878    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8613    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8128   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4248   -0.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1224    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0254   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2123    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7344    1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5888   -2.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6488    1.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859    0.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6374   -1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6003   -0.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0880   -5.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9611   -4.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0096   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -1.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0210   -0.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3720   -0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2493   -0.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
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 19 16  2  0  0  0  0
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 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
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 26 23  1  0  0  0  0
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 28 26  1  0  0  0  0
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 32 29  1  0  0  0  0
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 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
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 52 61  1  1  0  0  0
 61 55  1  0  0  0  0
 62  7  1  0  0  0  0
 63 10  1  0  0  0  0
 64 16  1  0  0  0  0
 65 19  1  0  0  0  0
 66 25  1  0  0  0  0
 67 27  1  0  0  0  0
 52 68  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB002139

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,52H,4-6,8-9,11-15,17-18,20-24,26,28-51H2,1-3H3/b10-7-,19-16-,27-25-/t52-/m1/s1

> <INCHI_KEY>
QRLNWUKVSNTXQG-KORYJFEASA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.399

> <EXACT_MASS>
856.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.35358052160404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
263.04409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002139

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

$$$$