1-heneicosanoyl-2-octanoyl-3-10-methylundecanoyl-sn-glycerol TG(21:0/8:0/i-12:0)
  Mrv1652303042021302D          

 51 50  0  0  1  0            999 V2000
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   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0069596

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-35-42(45)48-38-41(50-44(47)37-33-26-10-8-6-2)39-49-43(46)36-32-29-25-24-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m0/s1

> <INCHI_KEY>
UMJBDVSITBCHKA-RWYGWLOXSA-N

> <FORMULA>
C44H84O6

> <MOLECULAR_WEIGHT>
709.15

> <EXACT_MASS>
708.626790425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.1412783164134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl henicosanoate

> <ALOGPS_LOGP>
10.18

> <JCHEM_LOGP>
15.654617460666667

> <ALOGPS_LOGS>
-7.75

> <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>
209.03090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl henicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0069596

> <GENERIC_NAME>
TG(21:0/8:0/i-12:0)

$$$$