1-22-methyltetracosanoyl-2-12-methyltridecanoyl-3-13-methyltetradecanoyl-sn-glycerol TG(a-25:0/i-14:0/i-15:0)[rac]
  Mrv1652303052006362D          

 64 63  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB043004

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H110O6/c1-7-53(6)45-39-33-27-20-16-14-12-10-8-9-11-13-15-17-21-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-23-26-32-38-44-52(4)5)50-62-56(59)47-41-35-29-22-18-19-25-31-37-43-51(2)3/h51-54H,7-50H2,1-6H3/t53?,54-/m0/s1

> <INCHI_KEY>
VHGQRSQVHFQSEL-IRYQEYNCSA-N

> <FORMULA>
C57H110O6

> <MOLECULAR_WEIGHT>
891.501

> <EXACT_MASS>
890.830241262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
121.25232099502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(13-methyltetradecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 22-methyltetracosanoate

> <ALOGPS_LOGP>
10.42

> <JCHEM_LOGP>
21.11891096833334

> <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>
268.7391

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(13-methyltetradecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB043004

> <GENERIC_NAME>
TG(a-25:0/i-14:0/i-15:0)[rac]

$$$$