1-10-methylundecanoyl-2-14-methylhexadecanoyl-3-decanoyl-sn-glycerol TG(i-12:0/a-17:0/10:0)[rac]
  Mrv1652303062006142D          

 49 48  0  0  1  0            999 V2000
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   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
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   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0077029

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O6/c1-6-8-9-10-15-22-27-32-40(43)46-35-39(36-47-41(44)33-28-23-19-18-20-25-30-37(3)4)48-42(45)34-29-24-17-14-12-11-13-16-21-26-31-38(5)7-2/h37-39H,6-36H2,1-5H3/t38?,39-/m1/s1

> <INCHI_KEY>
SDXYZMSGHRAOLD-KLMICZSBSA-N

> <FORMULA>
C42H80O6

> <MOLECULAR_WEIGHT>
681.096

> <EXACT_MASS>
680.595490296

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.28926052236109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl 14-methylhexadecanoate

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
14.607930561999996

> <ALOGPS_LOGS>
-7.78

> <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>
199.77650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl 14-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0077029

> <GENERIC_NAME>
TG(i-12:0/a-17:0/10:0)[rac]

$$$$