Mrv1572004261607392D          

 57 56  0  0  1  0            999 V2000
   -8.3743   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6348   -6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832   -4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -6.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9385   -5.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557   -6.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847   -6.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019   -5.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0393   -6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -6.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3855   -5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6228   -5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243   -4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -3.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -3.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0742   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -3.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -4.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -3.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -4.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7011   -6.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -5.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9303   -6.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -7.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -4.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -4.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -5.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -5.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407   -4.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -5.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   -3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -4.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  6  0  0  0
 44 39  1  0  0  0  0
 45  5  1  0  0  0  0
 46  7  1  0  0  0  0
 47 11  1  0  0  0  0
 48 12  1  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 24  1  0  0  0  0
 56 26  1  0  0  0  0
 37 57  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036656

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,24,26,37,40H,3-4,6,8-10,15-16,21-23,25,27-36H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,26-24+/t37-/m0/s1

> <INCHI_KEY>
QBTJRRWTWAXKSO-QQNXBNBGSA-N

> <FORMULA>
C39H64O5

> <MOLECULAR_WEIGHT>
612.936

> <EXACT_MASS>
612.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.01668056821018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
11.609838501999999

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
192.80250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)

$$$$