TG(20:0/22:0/21:0)
  Mrv1652303192020122D          

 72 71  0  0  0  0            999 V2000
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    7.4720   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7159   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0068908

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3/t63-/m1/s1

> <INCHI_KEY>
BDTADIJPJLUTKA-AFLCPGBUSA-N

> <FORMULA>
C66H128O6

> <MOLECULAR_WEIGHT>
1017.744

> <EXACT_MASS>
1016.971091842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
141.4216817458519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(henicosanoyloxy)-3-(icosanoyloxy)propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
25.592677659333333

> <ALOGPS_LOGS>
-7.95

> <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>
310.3053

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(henicosanoyloxy)-3-(icosanoyloxy)propan-2-yl docosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0068908

> <GENERIC_NAME>
TG(20:0/22:0/21:0)

$$$$