1-18-methylnonadecanoyl-2-12-methyltridecanoyl-3-16-methylheptadecanoyl-sn-glycerol TG(i-20:0/i-14:0/i-18:0)
  Mrv1652303042001362D          

 62 61  0  0  1  0            999 V2000
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   13.1489   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB036348

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H106O6/c1-49(2)41-35-29-23-17-13-9-7-8-10-15-19-26-32-38-44-53(56)59-47-52(61-55(58)46-40-34-28-22-21-25-31-37-43-51(5)6)48-60-54(57)45-39-33-27-20-16-12-11-14-18-24-30-36-42-50(3)4/h49-52H,7-48H2,1-6H3/t52-/m0/s1

> <INCHI_KEY>
ISOLHLJZVIPWES-MPLRIKRWSA-N

> <FORMULA>
C55H106O6

> <MOLECULAR_WEIGHT>
863.447

> <EXACT_MASS>
862.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.07160395683572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 18-methylnonadecanoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
20.229773638333334

> <ALOGPS_LOGS>
-7.93

> <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>
259.53710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 18-methylnonadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB036348

> <GENERIC_NAME>
TG(i-20:0/i-14:0/i-18:0)

$$$$