Mrv1572004261618042D          

 84 83  0  0  1  0            999 V2000
   -6.9976   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9386    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8253   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3985    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5884    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0483    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2382    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8879    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3479    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5377    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -4.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -1.7801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -4.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -1.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9681    2.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6179    1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447   -0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9976    3.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -3.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -4.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -6.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -4.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.4037    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
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 28  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  2  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 56 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 51  1  0  0  0  0
 58 52  1  0  0  0  0
 59 53  1  0  0  0  0
 60 57  2  0  0  0  0
 61 58  2  0  0  0  0
 62 59  2  0  0  0  0
 63 54  1  0  0  0  0
 63 57  1  0  0  0  0
 64 55  1  0  0  0  0
 64 58  1  0  0  0  0
 56 65  1  6  0  0  0
 65 59  1  0  0  0  0
 66  7  1  0  0  0  0
 67 10  1  0  0  0  0
 68 16  1  0  0  0  0
 69 17  1  0  0  0  0
 70 18  1  0  0  0  0
 71 19  1  0  0  0  0
 72 20  1  0  0  0  0
 73 21  1  0  0  0  0
 74 25  1  0  0  0  0
 75 26  1  0  0  0  0
 76 27  1  0  0  0  0
 77 28  1  0  0  0  0
 78 30  1  0  0  0  0
 79 31  1  0  0  0  0
 80 32  1  0  0  0  0
 81 34  1  0  0  0  0
 82 40  1  0  0  0  0
 83 43  1  0  0  0  0
 56 84  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039712

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-28,30-32,34,40,43,56H,4-6,8-9,11-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,30-26+,31-27+,34-32+,43-40+/t56-/m1/s1

> <INCHI_KEY>
ADLPFNWYXJKFQW-QDXDJIKDSA-N

> <FORMULA>
C59H96O6

> <MOLECULAR_WEIGHT>
901.411

> <EXACT_MASS>
900.720690811

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.0857615247889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
19.223402094333334

> <ALOGPS_LOGS>
-8.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667825

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
288.1477

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

$$$$