TG(21:0/20:0/i-15:0)
  Mrv1652303192020122D          

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M  END
> <DATABASE_ID>
BMDB0070372

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-34-38-42-46-50-57(60)63-53-56(54-64-58(61)51-47-43-39-36-32-33-37-41-45-49-55(3)4)65-59(62)52-48-44-40-35-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h55-56H,5-54H2,1-4H3/t56-/m1/s1

> <INCHI_KEY>
MXBZJEXGACORQV-LXXIDKMWSA-N

> <FORMULA>
C59H114O6

> <MOLECULAR_WEIGHT>
919.555

> <EXACT_MASS>
918.861541391

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
126.05068637380606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(icosanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propyl henicosanoate

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
22.323147435666666

> <ALOGPS_LOGS>
-7.92

> <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>
278.04589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(icosanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propyl henicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0070372

> <GENERIC_NAME>
TG(21:0/20:0/i-15:0)

$$$$