Mrv1572004261607332D          

 49 48  0  0  1  0            999 V2000
   22.8118   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5237   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539   -5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   -5.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -3.6829    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  1  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  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  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  1  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
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
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 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 39 34  1  0  0  0  0
 33 40  1  1  0  0  0
 40 35  1  0  0  0  0
 41 10  1  0  0  0  0
 42 11  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 45 16  1  0  0  0  0
 46 17  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 33 49  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036619

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,20-21,33,36H,3-9,14-15,18-19,22-32H2,1-2H3/b12-10+,13-11+,17-16+,21-20+/t33-/m0/s1

> <INCHI_KEY>
AFTULFNBAWADMG-WQOZLDAPSA-N

> <FORMULA>
C35H60O5

> <MOLECULAR_WEIGHT>
560.86

> <EXACT_MASS>
560.444075032

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.2234128012307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
10.55540715533333

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
172.1653000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:3(6Z,9Z,12Z)/14:1(9Z)/0:0)

$$$$