1-19-methyleicosanoyl-2-12-methyltetradecanoyl-3-20-methylheneicosanoyl-sn-glycerol TG(i-21:0/a-15:0/i-22:0)[rac]
  Mrv1652303042003272D          

 68 67  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB038140

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H118O6/c1-7-57(6)49-43-37-31-27-28-34-40-46-52-61(64)67-58(54-66-60(63)51-45-39-33-26-22-18-14-10-12-16-20-24-30-36-42-48-56(4)5)53-65-59(62)50-44-38-32-25-21-17-13-9-8-11-15-19-23-29-35-41-47-55(2)3/h55-58H,7-54H2,1-6H3/t57?,58-/m1/s1

> <INCHI_KEY>
FAGQTHFALXZIHF-YWDKKUBGSA-N

> <FORMULA>
C61H118O6

> <MOLECULAR_WEIGHT>
947.609

> <EXACT_MASS>
946.89284152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
129.87651746052094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(19-methylicosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl 20-methylhenicosanoate

> <ALOGPS_LOGP>
10.46

> <JCHEM_LOGP>
22.89718562833334

> <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>
287.1431

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(19-methylicosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl 20-methylhenicosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB038140

> <GENERIC_NAME>
TG(i-21:0/a-15:0/i-22:0)[rac]

$$$$