Mrv1652305221921222D          

 64 63  0  0  1  0            999 V2000
    1.6962    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8429  -15.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1967    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2013  -16.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4313  -15.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6834    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7897  -16.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8117   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198  -16.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1701   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782  -16.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6082  -16.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9666  -16.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7851   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1967  -16.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684  -15.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858   -4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2984  -15.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2718   -4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1701  -14.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6302   -4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -5.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4002  -14.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7585   -5.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123   -6.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2718  -13.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169   -6.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8823   -6.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019  -13.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453   -7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -7.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736  -12.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036   -7.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805   -8.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036  -12.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -9.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071   -9.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5771  -10.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7320   -8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7054  -11.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487   -9.4252    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
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  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
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 54 63  1  6  0  0  0
 63 57  1  0  0  0  0
 54 64  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023721

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20-21,24-27,29,54H,4-16,18-19,22-23,28,30-53H2,1-3H3/t54-/m1/s1

> <INCHI_KEY>
SZYBCITYDACFEY-AXAMJWTMSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.4162

> <EXACT_MASS>
882.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.68901484615317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl icos-11-enoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.14

> <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>
273.36269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023721

> <GENERIC_NAME>
TG(16:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]

$$$$