Mrv1572004261620142D          

 61 60  0  0  1  0            999 V2000
   30.1125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   12.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625   15.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
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 12  9  1  0  0  0  0
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 49 61  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040432

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,49H,4-24,27-48H2,1-3H3/b26-25+/t49-/m1/s1

> <INCHI_KEY>
BSQPTNJXCHRJSC-CNYBXLTBSA-N

> <FORMULA>
C52H98O6

> <MOLECULAR_WEIGHT>
819.35

> <EXACT_MASS>
818.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
110.52213510817072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
19.006794692666666

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
247.00790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(15:0/18:1(9Z)/16:0)[iso6]

$$$$