1-17-methyloctadecanoyl-2-13-methyltetradecanoyl-3-19-methyleicosanoyl-sn-glycerol TG(i-19:0/i-15:0/i-21:0)
  Mrv1652303072017112D          

 65 64  0  0  1  0            999 V2000
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   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9776   -6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB082045

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C58H112O6/c1-52(2)44-38-32-26-20-15-11-8-7-9-13-17-23-29-35-41-47-56(59)62-50-55(64-58(61)49-43-37-31-25-19-22-28-34-40-46-54(5)6)51-63-57(60)48-42-36-30-24-18-14-10-12-16-21-27-33-39-45-53(3)4/h52-55H,7-51H2,1-6H3/t55-/m1/s1

> <INCHI_KEY>
JDNOACDLDCGINP-KZRJWCEASA-N

> <FORMULA>
C58H112O6

> <MOLECULAR_WEIGHT>
905.528

> <EXACT_MASS>
904.845891326

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
123.52151952205618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 19-methylicosanoate

> <ALOGPS_LOGP>
10.32

> <JCHEM_LOGP>
21.563479633333333

> <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>
273.3401

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 19-methylicosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB082045

> <GENERIC_NAME>
TG(i-19:0/i-15:0/i-21:0)

$$$$