Mrv1652304052011112D          

 71 70  0  0  1  0            999 V2000
   20.2028    7.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   12.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5552    8.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0854    8.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4377    9.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   10.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9679   10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   10.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3203   10.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   10.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8505   11.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0282   11.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    9.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   12.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362   12.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3838   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5616   11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2092   10.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3870   10.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    9.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    9.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2125    9.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    8.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    3.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601    8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0379    8.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    8.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6855    8.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    8.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8633    8.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    7.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    7.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    5.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    6.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7522    7.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887    7.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046    8.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    4.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189    7.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221    7.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    6.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1425   11.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2028   12.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9108   12.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2664   12.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    6.4133    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  1  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
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 19 16  2  0  0  0  0
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 21 18  1  0  0  0  0
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 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  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
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 37 34  1  0  0  0  0
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 43 40  1  0  0  0  0
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 45 42  1  0  0  0  0
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 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
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 58 52  1  0  0  0  0
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 61 58  2  0  0  0  0
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 63 54  1  0  0  0  0
 63 57  1  0  0  0  0
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 64 58  1  0  0  0  0
 65 16  1  0  0  0  0
 66 19  1  0  0  0  0
 67 25  1  0  0  0  0
 68 26  1  0  0  0  0
 69 27  1  0  0  0  0
 70 31  1  0  0  0  0
 55 71  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0098280

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h16,19,25-27,31,55H,4-15,17-18,20-24,28-30,32-54H2,1-3H3/b19-16-,27-25-,31-26-/t55-/m0/s1

> <INCHI_KEY>
UJQAYELTSBRSML-WEYDMKCFSA-N

> <FORMULA>
C58H106O6

> <MOLECULAR_WEIGHT>
899.48

> <EXACT_MASS>
898.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.12044372510826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
20.95036336933333

> <ALOGPS_LOGS>
-8.17

> <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>
276.8471

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0098280

> <GENERIC_NAME>
TG(15:0/22:2(13Z,16Z)/18:1(9Z))

$$$$