Mrv1652304052010022D          

 65 64  0  0  0  0            999 V2000
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   -1.6500  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3526    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7815    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3526    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381    5.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6381   -6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9224   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2092   -3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0658   -0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2105    2.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105    4.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6381    6.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    5.2599    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
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  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
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 62 23  1  0  0  0  0
 63 24  1  0  0  0  0
 64 26  1  0  0  0  0
 65 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0097671

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h7,10,16,19,23-24,26-27,48H,4-6,8-9,11-15,17-18,20-22,25,28-47H2,1-3H3/b10-7-,19-16-,24-23-,27-26-

> <INCHI_KEY>
PIXKLFBNFNRBCV-JWGNYCBOSA-N

> <FORMULA>
C51H90O6

> <MOLECULAR_WEIGHT>
799.2567

> <EXACT_MASS>
798.673740612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.40433797037849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(tetradecanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
17.47646105766667

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382053

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.75670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(tetradecanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097671

> <GENERIC_NAME>
TG(14:0/20:4(8Z,11Z,14Z,17Z)/14:0)

$$$$