1-eicosanoyl-2-nonadecanoyl-3-14-methylhexadecanoyl-sn-glycerol TG(20:0/19:0/a-17:0)
  Mrv1652303042000442D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB035567

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H114O6/c1-5-8-10-12-14-16-18-20-22-24-26-27-29-34-38-42-46-50-57(60)63-53-56(54-64-58(61)51-47-43-39-35-32-31-33-37-41-45-49-55(4)7-3)65-59(62)52-48-44-40-36-30-28-25-23-21-19-17-15-13-11-9-6-2/h55-56H,5-54H2,1-4H3/t55?,56-/m0/s1

> <INCHI_KEY>
XEJVJWKJPOQDLW-POGSWUJUSA-N

> <FORMULA>
C59H114O6

> <MOLECULAR_WEIGHT>
919.555

> <EXACT_MASS>
918.861541391

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
125.90880821020211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(14-methylhexadecanoyl)oxy]-2-(nonadecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.61

> <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>
(2S)-3-[(14-methylhexadecanoyl)oxy]-2-(nonadecanoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB035567

> <GENERIC_NAME>
TG(20:0/19:0/a-17:0)

$$$$