Mrv1652304052021182D          

 69 68  0  0  1  0            999 V2000
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    3.9632  -13.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8249   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3921  -13.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1066  -12.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5355  -12.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6789    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645  -12.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645  -11.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2526    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789  -11.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789  -10.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8224   -6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -5.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -4.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5368   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3947   -3.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -5.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5368   -3.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9658   -4.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55 69  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0103162

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h20,23,25,27,55H,4-19,21-22,24,26,28-54H2,1-3H3/b23-20-,27-25-/t55-/m0/s1

> <INCHI_KEY>
GMAKSYKQOAZEOW-NIVQFDLGSA-N

> <FORMULA>
C58H108O6

> <MOLECULAR_WEIGHT>
901.496

> <EXACT_MASS>
900.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
121.11243925339052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.312285025999998

> <ALOGPS_LOGS>
-8.08

> <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>
275.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0103162

> <GENERIC_NAME>
TG(18:1(11Z)/15:0/22:1(13Z))

$$$$