1-22-methyltricosanoyl-2-octanoyl-3-15-methylhexadecanoyl-sn-glycerol TG(i-24:0/8:0/i-17:0)
  Mrv1652303052000522D          

 59 58  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0072678

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H100O6/c1-6-7-8-30-39-44-52(55)58-49(46-57-51(54)43-38-34-29-25-21-17-19-23-27-32-36-41-48(4)5)45-56-50(53)42-37-33-28-24-20-16-14-12-10-9-11-13-15-18-22-26-31-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m0/s1

> <INCHI_KEY>
RIEUSSBDUVPLFA-GGCSAXROSA-N

> <FORMULA>
C52H100O6

> <MOLECULAR_WEIGHT>
821.366

> <EXACT_MASS>
820.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.17797648784565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(15-methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl 22-methyltricosanoate

> <ALOGPS_LOGP>
10.40

> <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>
-6.5658679853666415

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.78650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(15-methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl 22-methyltricosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0072678

> <GENERIC_NAME>
TG(i-24:0/8:0/i-17:0)

$$$$