1-22-methyltricosanoyl-2-10-methyldodecanoyl-3-18-methylnonadecanoyl-sn-glycerol TG(i-24:0/a-13:0/i-20:0)[rac]
  Mrv1652303052006192D          

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M  END
> <DATABASE_ID>
BMDB0074122

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C60H116O6/c1-7-56(6)48-42-36-32-33-39-45-51-60(63)66-57(53-65-59(62)50-44-38-31-27-23-19-15-14-17-21-25-29-35-41-47-55(4)5)52-64-58(61)49-43-37-30-26-22-18-13-11-9-8-10-12-16-20-24-28-34-40-46-54(2)3/h54-57H,7-53H2,1-6H3/t56?,57-/m0/s1

> <INCHI_KEY>
YMIULHBXGAQYSU-WAIPXTBSSA-N

> <FORMULA>
C60H116O6

> <MOLECULAR_WEIGHT>
933.582

> <EXACT_MASS>
932.877191455

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
127.820853438624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
22.452616963333337

> <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>
282.5421

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0074122

> <GENERIC_NAME>
TG(i-24:0/a-13:0/i-20:0)[rac]

$$$$