TG(i-21:0/19:0/21:0)
  Mrv1652303192020132D          

 70 69  0  0  0  0            999 V2000
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   23.1834   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.2605   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831   -8.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   -5.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4036   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8342   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4686   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4686   -9.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0403   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3262   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6121   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8980   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1838   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4697   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7556   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0415   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8991   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1850   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7159   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0018   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2876   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8594   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4311   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7170   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0029   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5747   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8605   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7182   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8617   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -4.9577    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
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  7  5  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0070965

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H124O6/c1-5-7-9-11-13-15-17-19-21-23-24-28-31-35-39-43-47-51-55-62(65)68-58-61(70-64(67)57-53-49-45-41-37-33-27-22-20-18-16-14-12-10-8-6-2)59-69-63(66)56-52-48-44-40-36-32-29-25-26-30-34-38-42-46-50-54-60(3)4/h60-61H,5-59H2,1-4H3/t61-/m0/s1

> <INCHI_KEY>
GFVTVDVLMARNOW-WMNDHARXSA-N

> <FORMULA>
C64H124O6

> <MOLECULAR_WEIGHT>
989.69

> <EXACT_MASS>
988.939791713

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
194

> <JCHEM_AVERAGE_POLARIZABILITY>
136.86997053154442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(19-methylicosanoyl)oxy]-2-(nonadecanoyloxy)propyl henicosanoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
24.545990760666662

> <ALOGPS_LOGS>
-7.94

> <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>
301.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
62

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(19-methylicosanoyl)oxy]-2-(nonadecanoyloxy)propyl henicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0070965

> <GENERIC_NAME>
TG(i-21:0/19:0/21:0)

$$$$