1-22-methyltricosanoyl-2-20-methylheneicosanoyl-3-11-methyldodecanoyl-sn-glycerol TG(i-24:0/i-22:0/i-13:0)
  Mrv1652303052005232D          

 69 68  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0073485

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C62H120O6/c1-56(2)48-42-36-30-25-21-17-13-9-7-8-10-15-19-23-27-33-39-45-51-60(63)66-54-59(55-67-61(64)52-46-40-35-29-32-38-44-50-58(5)6)68-62(65)53-47-41-34-28-24-20-16-12-11-14-18-22-26-31-37-43-49-57(3)4/h56-59H,7-55H2,1-6H3/t59-/m0/s1

> <INCHI_KEY>
SEYZARIYKOEHQN-MNPYLUJASA-N

> <FORMULA>
C62H120O6

> <MOLECULAR_WEIGHT>
961.636

> <EXACT_MASS>
960.908491584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
132.22906068974652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propyl 22-methyltricosanoate

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
23.341754293333338

> <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>
291.7441

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propyl 22-methyltricosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0073485

> <GENERIC_NAME>
TG(i-24:0/i-22:0/i-13:0)

$$$$