1,2-di22-methyltricosanoyl-3-11-methyldodecanoyl-sn-glycerol TG(i-24:0/i-24:0/i-13:0)
  Mrv1652303052005132D          

 71 70  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0073347

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C64H124O6/c1-58(2)50-44-38-32-27-23-19-15-11-7-9-13-17-21-25-29-35-41-47-53-62(65)68-56-61(57-69-63(66)54-48-42-37-31-34-40-46-52-60(5)6)70-64(67)55-49-43-36-30-26-22-18-14-10-8-12-16-20-24-28-33-39-45-51-59(3)4/h58-61H,7-57H2,1-6H3/t61-/m0/s1

> <INCHI_KEY>
ZTKIHOLAAIJAAR-WMNDHARXSA-N

> <FORMULA>
C64H124O6

> <MOLECULAR_WEIGHT>
989.69

> <EXACT_MASS>
988.939791713

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
194

> <JCHEM_AVERAGE_POLARIZABILITY>
136.56813393852545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(11-methyldodecanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
24.23089162333333

> <ALOGPS_LOGS>
-7.96

> <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>
300.9461

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(11-methyldodecanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0073347

> <GENERIC_NAME>
TG(i-24:0/i-24:0/i-13:0)

$$$$