1-octanoyl-2-12-methyltetradecanoyl-3-19-methyleicosanoyl-sn-glycerol TG(8:0/a-15:0/i-21:0)[rac]
  Mrv1652303052006482D          

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M  END
> <DATABASE_ID>
BMDB0074546

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H90O6/c1-6-8-9-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-19-22-27-31-36-43(5)7-2)41-52-46(49)38-33-28-23-18-16-14-12-10-11-13-15-17-21-26-30-35-42(3)4/h42-44H,6-41H2,1-5H3/t43?,44-/m0/s1

> <INCHI_KEY>
YLZXSJWLLPAFPG-GGEHFJKESA-N

> <FORMULA>
C47H90O6

> <MOLECULAR_WEIGHT>
751.231

> <EXACT_MASS>
750.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.00563517565429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 19-methylicosanoate

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
16.830773886999996

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366641

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
222.78150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 19-methylicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0074546

> <GENERIC_NAME>
TG(8:0/a-15:0/i-21:0)[rac]

$$$$