TG(8:0/a-13:0/21:0)
  Mrv1652303052007312D          

 52 51  0  0  0  0            999 V2000
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   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -7.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -8.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6915   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 31  5  1  0  0  0  0
 17  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 17 18  2  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0075209

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-37-44(47)50-40-42(39-49-43(46)36-32-27-11-9-6-2)51-45(48)38-34-30-26-25-28-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1

> <INCHI_KEY>
RUWFETAIUGFDGE-QWRJABQPSA-N

> <FORMULA>
C45H86O6

> <MOLECULAR_WEIGHT>
723.177

> <EXACT_MASS>
722.642440489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.13242140438729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl henicosanoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
16.09918612566667

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366641

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
213.63189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl henicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0075209

> <GENERIC_NAME>
TG(8:0/a-13:0/21:0)[rac]

$$$$