TG(a-25:0/i-17:0/i-16:0)
  Mrv1652303052005492D          

 68 67  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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   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7185   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185   -5.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -5.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   13.8627   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -8.9694    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
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5480   -7.4475    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
 52  5  1  0  0  0  0
 34  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0073838

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C61H118O6/c1-7-57(6)49-43-37-31-25-18-14-12-10-8-9-11-13-15-19-26-32-38-44-50-59(62)65-53-58(54-66-60(63)51-45-39-33-27-22-21-24-30-36-42-48-56(4)5)67-61(64)52-46-40-34-28-20-16-17-23-29-35-41-47-55(2)3/h55-58H,7-54H2,1-6H3/t57?,58-/m0/s1

> <INCHI_KEY>
KENCQOVCNMIGMW-ISBVVKTBSA-N

> <FORMULA>
C61H118O6

> <MOLECULAR_WEIGHT>
947.609

> <EXACT_MASS>
946.89284152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
129.67795890126558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(15-methylhexadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propyl 22-methyltetracosanoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
22.89718562833334

> <ALOGPS_LOGS>
-7.95

> <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>
287.1431

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(15-methylhexadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propyl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0073838

> <GENERIC_NAME>
TG(a-25:0/i-17:0/i-16:0)[rac]

$$$$