1-10-methylundecanoyl-2-octanoyl-3-14-methylhexadecanoyl-sn-glycerol TG(i-12:0/8:0/a-17:0)[rac]
  Mrv1652303062005222D          

 47 46  0  0  1  0            999 V2000
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   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0076243

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O6/c1-6-8-9-18-27-32-40(43)46-37(34-45-39(42)31-26-22-17-16-19-23-28-35(3)4)33-44-38(41)30-25-21-15-13-11-10-12-14-20-24-29-36(5)7-2/h35-37H,6-34H2,1-5H3/t36?,37-/m1/s1

> <INCHI_KEY>
ABIYKESAFOVXDF-SLKOVYPGSA-N

> <FORMULA>
C40H76O6

> <MOLECULAR_WEIGHT>
653.042

> <EXACT_MASS>
652.564190167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.21187213139844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoate

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
13.718793232000001

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853666415

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
190.5745

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0076243

> <GENERIC_NAME>
TG(i-12:0/8:0/a-17:0)[rac]

$$$$