TG(i-21:0/i-20:0/8:0)
  Mrv1652303042022122D          

 59 58  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0070263

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H100O6/c1-6-7-8-30-37-42-50(53)56-45-49(58-52(55)44-39-34-29-25-21-17-13-12-15-19-23-27-32-36-41-48(4)5)46-57-51(54)43-38-33-28-24-20-16-11-9-10-14-18-22-26-31-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m1/s1

> <INCHI_KEY>
QDSZMWPHJFSKRP-ANFMRNGASA-N

> <FORMULA>
C52H100O6

> <MOLECULAR_WEIGHT>
821.366

> <EXACT_MASS>
820.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.18928856982808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(18-methylnonadecanoyl)oxy]-3-(octanoyloxy)propyl 19-methylicosanoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
19.053617212

> <ALOGPS_LOGS>
-7.89

> <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>
245.78650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(18-methylnonadecanoyl)oxy]-3-(octanoyloxy)propyl 19-methylicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0070263

> <GENERIC_NAME>
TG(i-21:0/i-20:0/8:0)

$$$$