Mrv1652304052013042D          

 63 62  0  0  1  0            999 V2000
   31.0940    8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816   -8.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0781   -8.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3145    8.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2340   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6908    9.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   -7.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6103   -7.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9113    8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0730   -6.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7662   -6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2876    9.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8525   -6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1426   -5.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5081    9.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0084   -5.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7880   -5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6749   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1049    9.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8308   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9490    8.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234   -4.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1694    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8793   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0135    7.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2071   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2340    7.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8148   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0781    6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3630   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2985    6.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7503   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1426    5.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5298   -1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8953   -1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3630    5.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6857   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2717   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2071    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4653   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921    2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362    2.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4276    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6212    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8039    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8039    4.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    1.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0244    0.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2717    3.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4007    1.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9599    1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0404   10.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4813    9.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7126    2.6726    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
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  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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 21 18  1  0  0  0  0
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 25 22  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
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 31 24  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
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 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
 51 60  1  6  0  0  0
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 61 19  1  0  0  0  0
 62 22  1  0  0  0  0
 51 63  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0099218

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h19,22,51H,4-18,20-21,23-50H2,1-3H3/b22-19-/t51-/m1/s1

> <INCHI_KEY>
JAEWLKAOZNTTMZ-JXQCBWIWSA-N

> <FORMULA>
C54H102O6

> <MOLECULAR_WEIGHT>
847.404

> <EXACT_MASS>
846.767641004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
114.3517432135028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
19.895932022666667

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
256.20990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0099218

> <GENERIC_NAME>
TG(18:0/15:0/18:1(11Z))

$$$$