1-22-methyltricosanoyl-2-20-methylheneicosanoyl-3-22-methyltetracosanoyl-sn-glycerol TG(i-24:0/i-22:0/a-25:0)[rac]
  Mrv1652303052004462D          

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M  END
> <DATABASE_ID>
BMDB0072944

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C74H144O6/c1-7-70(6)62-56-50-44-38-32-26-20-13-9-11-15-22-28-34-40-46-52-58-64-73(76)79-67-71(80-74(77)65-59-53-47-41-35-29-23-17-16-19-25-31-37-43-49-55-61-69(4)5)66-78-72(75)63-57-51-45-39-33-27-21-14-10-8-12-18-24-30-36-42-48-54-60-68(2)3/h68-71H,7-67H2,1-6H3/t70?,71-/m0/s1

> <INCHI_KEY>
PDVUENFNXXLNHY-GGPJMOMPSA-N

> <FORMULA>
C74H144O6

> <MOLECULAR_WEIGHT>
1129.96

> <EXACT_MASS>
1129.096292357

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
157.63020924365316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(20-methylhenicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
28.67657827333334

> <ALOGPS_LOGS>
-8.00

> <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>
346.9561

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(20-methylhenicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0072944

> <GENERIC_NAME>
TG(i-24:0/i-22:0/a-25:0)[rac]

$$$$